./iterations/neb0_image01_iter12_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 2024.09.18 01:39:43
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 4 2.77 12 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 2.79 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 2.80
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 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 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 27 2.79 22 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 2.79 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 34 2.77 24 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 2.76 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 2.76 24 2.77 20 2.77 27 2.77 31 2.77 35 2.77 23 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 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 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 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
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 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.748 0.998 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 33 2.77 21 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 2.77
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 64 2.80 58 2.80
37 0.582 0.081 0.156- 30 2.76 31 2.76 21 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 2.76 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 2.76 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 2.77
36 2.78 55 2.79 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 0.581 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 0.831 0.081 0.157- 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 2.78 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 55 2.79 50 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 2.79
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 2.78 51 2.79 58 2.79 46 2.79 35 2.80
39 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 52 2.77 54 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 0.497 0.367 0.327- 69 0.93 66 1.63 67 2.36
66 0.414 0.533 0.316- 69 1.02 65 1.63 67 2.31 49 2.70 62 2.75
67 0.255 0.458 0.324- 70 1.00 68 1.54 66 2.31 65 2.36
68 0.097 0.562 0.322- 70 0.97 67 1.54
69 0.416 0.450 0.332- 65 0.93 66 1.02
70 0.164 0.465 0.315- 68 0.97 67 1.00
71 0.567 0.442 0.395-
72 0.296 0.574 0.411-
73 0.426 0.449 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)
0.664358240 0.665196980 0.000332130
0.414416900 0.915117980 0.000316860
0.414420860 0.665177310 0.000341970
0.164394170 0.915196380 0.000276810
0.914391860 0.415107830 0.000344250
0.914369070 0.165134800 0.000280640
0.664419760 0.415132610 0.000287030
0.164361770 0.165151000 0.000336720
0.914347540 0.915247260 0.000312500
0.914345740 0.665224140 0.000338020
0.664392890 0.915162290 0.000296250
0.164385230 0.665201950 0.000348710
0.664493460 0.165096690 0.000294230
0.414459510 0.415137840 0.000349440
0.414457410 0.165113410 0.000343330
0.164402000 0.415148700 0.000309650
0.747784460 0.748340210 0.078899390
0.747807140 0.498474740 0.078872670
0.497774840 0.748420470 0.078966110
0.998057160 0.498324120 0.079060080
0.497686110 0.998420900 0.078889020
0.247599170 0.248711620 0.079032830
0.247826090 0.998483520 0.078856110
0.998030550 0.248697410 0.079031900
0.497686640 0.498540340 0.078891870
0.247786650 0.748444690 0.078902160
0.247609270 0.498358220 0.079036690
0.997935520 0.748117680 0.078928200
0.747886180 0.248367010 0.078877570
0.747772200 0.998498470 0.078892110
0.497412390 0.248594000 0.078939500
0.997778610 0.998461600 0.078868550
0.330657840 0.331477080 0.156799340
0.081733800 0.580939810 0.156855390
0.082277420 0.331865520 0.157267450
0.831355490 0.581156130 0.156396300
0.581703120 0.081395790 0.156276720
0.581619560 0.831198730 0.156366460
0.331566490 0.080931450 0.156361190
0.831601300 0.831361480 0.156216050
0.581571680 0.580904590 0.156458940
0.581957100 0.330825040 0.156129490
0.331450120 0.581477170 0.156449680
0.831740180 0.330986590 0.156274700
0.331338570 0.831207950 0.156391360
0.081176430 0.081391960 0.156225260
0.081110630 0.831435850 0.156254040
0.831481710 0.081298780 0.156504600
0.417624510 0.413231530 0.234634700
0.416783810 0.161805330 0.235336850
0.165019710 0.413643960 0.237093410
0.665719260 0.163506330 0.235963820
0.165164580 0.666065240 0.235226750
0.914860830 0.914275120 0.235578560
0.913157470 0.665303070 0.235227840
0.665329190 0.913694740 0.235558800
0.165501010 0.161977910 0.235408190
0.913639730 0.413874680 0.235486070
0.915230940 0.163707920 0.235647710
0.665759310 0.413708130 0.235822380
0.415593990 0.913190250 0.235596070
0.415823890 0.663924200 0.236111180
0.165404530 0.913829130 0.235526430
0.664926210 0.663882230 0.235680070
0.497496340 0.366590900 0.327065800
0.413589930 0.532922920 0.316136140
0.254879690 0.457505810 0.323626350
0.096787510 0.561852450 0.321676820
0.415946310 0.449770060 0.332395610
0.164240200 0.465156350 0.314525490
0.566961940 0.441963460 0.394565750
0.295595330 0.573864950 0.411225320
0.425937130 0.449416700 0.403384970
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)
0.66435824 0.66519698 0.00033213
0.41441690 0.91511798 0.00031686
0.41442086 0.66517731 0.00034197
0.16439417 0.91519638 0.00027681
0.91439186 0.41510783 0.00034425
0.91436907 0.16513480 0.00028064
0.66441976 0.41513261 0.00028703
0.16436177 0.16515100 0.00033672
0.91434754 0.91524726 0.00031250
0.91434574 0.66522414 0.00033802
0.66439289 0.91516229 0.00029625
0.16438523 0.66520195 0.00034871
0.66449346 0.16509669 0.00029423
0.41445951 0.41513784 0.00034944
0.41445741 0.16511341 0.00034333
0.16440200 0.41514870 0.00030965
0.74778446 0.74834021 0.07889939
0.74780714 0.49847474 0.07887267
0.49777484 0.74842047 0.07896611
0.99805716 0.49832412 0.07906008
0.49768611 0.99842090 0.07888902
0.24759917 0.24871162 0.07903283
0.24782609 0.99848352 0.07885611
0.99803055 0.24869741 0.07903190
0.49768664 0.49854034 0.07889187
0.24778665 0.74844469 0.07890216
0.24760927 0.49835822 0.07903669
0.99793552 0.74811768 0.07892820
0.74788618 0.24836701 0.07887757
0.74777220 0.99849847 0.07889211
0.49741239 0.24859400 0.07893950
0.99777861 0.99846160 0.07886855
0.33065784 0.33147708 0.15679934
0.08173380 0.58093981 0.15685539
0.08227742 0.33186552 0.15726745
0.83135549 0.58115613 0.15639630
0.58170312 0.08139579 0.15627672
0.58161956 0.83119873 0.15636646
0.33156649 0.08093145 0.15636119
0.83160130 0.83136148 0.15621605
0.58157168 0.58090459 0.15645894
0.58195710 0.33082504 0.15612949
0.33145012 0.58147717 0.15644968
0.83174018 0.33098659 0.15627470
0.33133857 0.83120795 0.15639136
0.08117643 0.08139196 0.15622526
0.08111063 0.83143585 0.15625404
0.83148171 0.08129878 0.15650460
0.41762451 0.41323153 0.23463470
0.41678381 0.16180533 0.23533685
0.16501971 0.41364396 0.23709341
0.66571926 0.16350633 0.23596382
0.16516458 0.66606524 0.23522675
0.91486083 0.91427512 0.23557856
0.91315747 0.66530307 0.23522784
0.66532919 0.91369474 0.23555880
0.16550101 0.16197791 0.23540819
0.91363973 0.41387468 0.23548607
0.91523094 0.16370792 0.23564771
0.66575931 0.41370813 0.23582238
0.41559399 0.91319025 0.23559607
0.41582389 0.66392420 0.23611118
0.16540453 0.91382913 0.23552643
0.66492621 0.66388223 0.23568007
0.49749634 0.36659090 0.32706580
0.41358993 0.53292292 0.31613614
0.25487969 0.45750581 0.32362635
0.09678751 0.56185245 0.32167682
0.41594631 0.44977006 0.33239561
0.16424020 0.46515635 0.31452549
0.56696194 0.44196346 0.39456575
0.29559533 0.57386495 0.41122532
0.42593713 0.44941670 0.40338497
position of ions in cartesian coordinates (Angst):
11.05315913 6.38691328 0.00964918
9.66750907 8.78653896 0.00920555
8.28201944 6.38672442 0.00993505
6.89596676 8.78729172 0.00804200
12.43890016 3.98567311 0.01000129
11.05293457 1.58554786 0.00815327
9.66762194 3.98591103 0.00833891
2.73776871 1.58570340 0.00978253
15.21090656 8.78778025 0.00907888
13.82489601 6.38717406 0.00982030
12.43921341 8.78696441 0.00860678
5.51003610 6.38696100 0.01013087
8.28237750 1.58518194 0.00854809
6.89636673 3.98596125 0.01015207
5.51034559 1.58534248 0.00997456
4.12406441 3.98606552 0.00899608
12.43899757 7.18521607 2.29221748
11.05413236 4.78612356 2.29144120
9.66761092 7.18598668 2.29415586
13.82779426 4.78467738 2.29688592
11.05249199 9.58637501 2.29191621
4.12382750 2.38801377 2.29609424
8.28266616 9.58697626 2.29096010
12.44370613 2.38787733 2.29606722
8.28143513 4.78675342 2.29199901
6.89615121 7.18621923 2.29229796
5.50784285 4.78500479 2.29620638
15.21116369 7.18307944 2.29305448
9.66854905 2.38470499 2.29158356
13.82560138 9.58711980 2.29200598
6.89282958 2.38688444 2.29338278
16.59719297 9.58676580 2.29132151
5.50349681 3.18268938 4.55539883
4.12658505 5.57791496 4.55702722
2.75188132 3.18641900 4.56899855
12.43876466 5.57999197 4.54368954
6.90049758 0.78152467 4.54021546
11.05606604 7.98078519 4.54282262
4.12468382 0.77706630 4.54266951
13.82849070 7.98234784 4.53845285
9.66804222 5.57757680 4.54550939
8.28601193 3.17642880 4.53593807
6.89814366 5.58307445 4.54524036
11.05622742 3.17797992 4.54015677
8.28127693 7.98087372 4.54354603
1.35118717 0.78148790 4.53872042
5.50828823 7.98306191 4.53955655
9.66922997 0.78059323 4.54683592
6.92088923 3.96765774 6.81670368
5.51779998 1.55357983 6.83710283
4.12257145 3.97161770 6.88813513
8.28715174 1.56991204 6.85531782
5.52346228 6.39524991 6.83390416
15.21120835 8.77844621 6.84412508
13.81215933 6.38793191 6.83393582
12.44145879 8.77287367 6.84355101
2.73280948 1.55523686 6.83917543
12.42372546 3.97383297 6.84143803
11.05458020 1.57184762 6.84613406
9.67457686 3.97223383 6.85120864
9.66987308 8.76802979 6.84463379
8.29062814 6.37469264 6.85959898
6.89958924 8.77416402 6.84261058
11.05216791 6.37428966 6.84707419
7.54787021 3.51983602 9.50204996
7.53966145 5.11687903 9.18451699
5.36198599 4.39275887 9.40212564
4.18767421 5.39464697 9.34548710
7.10483270 4.31848378 9.65689379
4.39948544 4.46621581 9.13772372
8.73585234 4.24352843 11.46308623
6.45842724 5.50998544 11.94708690
7.21364108 4.31509098 11.71930583
--------------------------------------------------------------------------------------------------------
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) : 0.4224378E+04 (-0.2538629E+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] -14409.396307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010590 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163523
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -402135.11325884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05980312
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00124174
eigenvalues EBANDS = 2465.80049981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.37801609 eV
energy without entropy = 4224.37677436 energy(sigma->0) = 4224.37760218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4328248E+04 (-0.3933967E+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] -14409.396307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010590 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163523
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -402135.11325884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05980312
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00213701
eigenvalues EBANDS = -1862.44794719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.86953564 eV
energy without entropy = -103.87167265 energy(sigma->0) = -103.87024797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3219076E+03 (-0.3013130E+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] -14409.396307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010590 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163523
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -402135.11325884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05980312
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01041633
eigenvalues EBANDS = -2184.36380251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.77711163 eV
energy without entropy = -425.78752796 energy(sigma->0) = -425.78058374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8573519E+01 (-0.8419953E+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] -14409.396307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010590 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163523
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -402135.11325884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05980312
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01295472
eigenvalues EBANDS = -2192.93986019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35063092 eV
energy without entropy = -434.36358564 energy(sigma->0) = -434.35494916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2890857E+00 (-0.2883440E+00)
number of electron 674.0000009 magnetization 69.8741083
augmentation part 188.4050147 magnetization 53.7081404
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14409.396307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99579E+01 rms(broyden)= 0.99575E+01
rms(prec ) = 0.10031E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163523
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -402135.11325884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05980312
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01328759
eigenvalues EBANDS = -2193.22927874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63971661 eV
energy without entropy = -434.65300420 energy(sigma->0) = -434.64414580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4738282E+02 (-0.1069301E+02)
number of electron 674.0000009 magnetization 67.2249172
augmentation part 199.6210494 magnetization 50.4303604
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.754227 electrons x Angstroem
Tr[quadrupol] -14397.401381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016642 eV
added-field ion interaction 38.157553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72902E+01 rms(broyden)= 0.72894E+01
rms(prec ) = 0.78154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.79313607
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401297.47568103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.23875740
PAW double counting = 52069.75778875 -50361.73990736
entropy T*S EENTRO = 0.01350394
eigenvalues EBANDS = -2936.98066493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.25689582 eV
energy without entropy = -387.27039976 energy(sigma->0) = -387.26139714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.4054533E+03 (-0.4229835E+02)
number of electron 674.0000008 magnetization 65.7258732
augmentation part 181.3895488 magnetization 46.3605374
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.652432 electrons x Angstroem
Tr[quadrupol] -14399.941676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.294685 eV
added-field ion interaction -475.495824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14845E+02 rms(broyden)= 0.14844E+02
rms(prec ) = 0.19929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
1.0396 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 876.86171690
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -402203.94532790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49456150
PAW double counting = 55837.46831626 -54161.10499630
entropy T*S EENTRO = -0.00362480
eigenvalues EBANDS = -1879.61704479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792.71022781 eV
energy without entropy = -792.70660301 energy(sigma->0) = -792.70901954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) : 0.2975782E+03 (-0.1151733E+02)
number of electron 674.0000009 magnetization 62.7767442
augmentation part 196.0311569 magnetization 50.8504875
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.323445 electrons x Angstroem
Tr[quadrupol] -14414.620219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.157931 eV
added-field ion interaction 124.479139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89642E+01 rms(broyden)= 0.89638E+01
rms(prec ) = 0.10163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
1.3948 0.3438 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1477.97343294
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401903.97345585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15390482
PAW double counting = 57736.40456455 -56084.04100781
entropy T*S EENTRO = -0.01300958
eigenvalues EBANDS = -2458.77263718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.13203677 eV
energy without entropy = -495.11902719 energy(sigma->0) = -495.12770024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.8961026E+02 (-0.6883917E+01)
number of electron 674.0000009 magnetization 60.3735876
augmentation part 200.8047844 magnetization 47.8853711
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.076378 electrons x Angstroem
Tr[quadrupol] -14388.583157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -4.319844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53334E+01 rms(broyden)= 0.53331E+01
rms(prec ) = 0.69299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.7427 0.5831 0.3860 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33221033
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401247.76963787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04336912
PAW double counting = 60616.45859075 -58995.63073888
entropy T*S EENTRO = -0.00925867
eigenvalues EBANDS = -2870.08248556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.52177944 eV
energy without entropy = -405.51252077 energy(sigma->0) = -405.51869322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.1751499E+02 (-0.3935409E+01)
number of electron 674.0000009 magnetization 58.7456797
augmentation part 200.2966338 magnetization 43.7215949
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.852120 electrons x Angstroem
Tr[quadrupol] -14410.418070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100356 eV
added-field ion interaction -71.597655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40563E+01 rms(broyden)= 0.40561E+01
rms(prec ) = 0.55792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
1.9048 0.5350 0.4306 0.4306 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.95421477
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401765.00973451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98976122
PAW double counting = 61254.64505139 -59629.01475758
entropy T*S EENTRO = 0.00622231
eigenvalues EBANDS = -2274.71371889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.00678995 eV
energy without entropy = -388.01301227 energy(sigma->0) = -388.00886406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.4938866E+01 (-0.2034582E+01)
number of electron 674.0000009 magnetization 57.0142932
augmentation part 200.2910726 magnetization 40.7297270
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.366297 electrons x Angstroem
Tr[quadrupol] -14422.094459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003925 eV
added-field ion interaction -16.345786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40686E+01 rms(broyden)= 0.40681E+01
rms(prec ) = 0.52005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
2.1707 0.6722 0.4208 0.4208 0.1235 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.30251403
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401974.30574898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07205535
PAW double counting = 61728.19981588 -60104.40447177
entropy T*S EENTRO = -0.01025979
eigenvalues EBANDS = -2116.05799960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06792355 eV
energy without entropy = -383.05766376 energy(sigma->0) = -383.06450362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.8142885E+01 (-0.6504519E+00)
number of electron 674.0000009 magnetization 56.0347647
augmentation part 200.5468065 magnetization 40.7512065
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.221199 electrons x Angstroem
Tr[quadrupol] -14414.908327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001431 eV
added-field ion interaction 9.870861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25912E+01 rms(broyden)= 0.25910E+01
rms(prec ) = 0.31880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
2.0411 0.6729 0.6729 0.3934 0.3934 0.1231 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52165477
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401821.55385990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53682052
PAW double counting = 62436.77833828 -60821.14251005
entropy T*S EENTRO = -0.00933542
eigenvalues EBANDS = -2276.19231811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.92503858 eV
energy without entropy = -374.91570316 energy(sigma->0) = -374.92192677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2014889E+01 (-0.2988427E+00)
number of electron 674.0000009 magnetization 55.2649056
augmentation part 200.9851330 magnetization 38.9703897
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.454119 electrons x Angstroem
Tr[quadrupol] -14409.224932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006033 eV
added-field ion interaction 17.554949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19947E+01 rms(broyden)= 0.19947E+01
rms(prec ) = 0.25011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
2.0613 0.6388 0.6388 0.4178 0.4178 0.1232 0.3160 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.20114118
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401681.30417360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08209042
PAW double counting = 62057.65627896 -60438.55907171
entropy T*S EENTRO = -0.00335955
eigenvalues EBANDS = -2426.11922688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.91014986 eV
energy without entropy = -372.90679031 energy(sigma->0) = -372.90903001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.1118361E+01 (-0.1274429E+00)
number of electron 674.0000009 magnetization 53.5308307
augmentation part 201.0215455 magnetization 37.8577173
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.532599 electrons x Angstroem
Tr[quadrupol] -14405.128028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008299 eV
added-field ion interaction 22.177822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12499E+01 rms(broyden)= 0.12499E+01
rms(prec ) = 0.13433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.1248 0.8371 0.8371 0.5679 0.3886 0.3886 0.1232 0.2626 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.82174861
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401600.98568316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22826999
PAW double counting = 62094.15147428 -60475.46125567
entropy T*S EENTRO = -0.01288367
eigenvalues EBANDS = -2508.90635213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.02851041 eV
energy without entropy = -374.01562675 energy(sigma->0) = -374.02421586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.5730112E+01 (-0.1285437E+00)
number of electron 674.0000009 magnetization 50.9727091
augmentation part 201.1302303 magnetization 35.3785772
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.673968 electrons x Angstroem
Tr[quadrupol] -14400.455156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013289 eV
added-field ion interaction 42.140588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15628E+01 rms(broyden)= 0.15627E+01
rms(prec ) = 0.19094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.0388 0.8352 0.8352 0.6831 0.6831 0.3717 0.3717 0.1231 0.2385 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.77952509
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401517.30154092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.37606216
PAW double counting = 62259.13553481 -60641.96152659
entropy T*S EENTRO = -0.01097971
eigenvalues EBANDS = -2612.91186864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.75862248 eV
energy without entropy = -379.74764277 energy(sigma->0) = -379.75496258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.4187209E+01 (-0.1528564E+00)
number of electron 674.0000009 magnetization 49.2577906
augmentation part 200.5609483 magnetization 34.0151682
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.641342 electrons x Angstroem
Tr[quadrupol] -14402.396788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012033 eV
added-field ion interaction 47.754752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14281E+01 rms(broyden)= 0.14281E+01
rms(prec ) = 0.17593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
1.7388 1.3893 0.7559 0.7559 0.8466 0.3646 0.3646 0.3670 0.1231 0.2489
0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.39494466
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401585.23179933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.31232743
PAW double counting = 62232.67188424 -60613.20570033
entropy T*S EENTRO = -0.01914683
eigenvalues EBANDS = -2555.00451261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94583145 eV
energy without entropy = -383.92668461 energy(sigma->0) = -383.93944917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10475
total energy-change (2. order) :-0.2139361E+01 (-0.9693890E-01)
number of electron 674.0000009 magnetization 46.3312244
augmentation part 200.2517154 magnetization 30.9355476
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.563262 electrons x Angstroem
Tr[quadrupol] -14404.089572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009282 eV
added-field ion interaction 30.176930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93980E+00 rms(broyden)= 0.93977E+00
rms(prec ) = 0.10989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
1.9132 1.9132 0.6860 0.6860 0.8245 0.6840 0.3629 0.3629 0.1231 0.2501
0.2299 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.81987338
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401641.71869521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59276910
PAW double counting = 62140.28553105 -60518.98222121
entropy T*S EENTRO = -0.00547437
eigenvalues EBANDS = -2483.21314658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.08519249 eV
energy without entropy = -386.07971812 energy(sigma->0) = -386.08336770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.4740127E+01 (-0.1183143E+00)
number of electron 674.0000009 magnetization 43.8586335
augmentation part 200.2110085 magnetization 29.2657722
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.587535 electrons x Angstroem
Tr[quadrupol] -14404.274368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010099 eV
added-field ion interaction 26.218396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70376E+00 rms(broyden)= 0.70374E+00
rms(prec ) = 0.78693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.0499 2.0499 0.9122 0.6657 0.6657 0.7625 0.3755 0.3755 0.4110 0.1231
0.2525 0.2354 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.86052273
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401647.58952999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.25333401
PAW double counting = 62110.45681290 -60489.09875239
entropy T*S EENTRO = -0.00587306
eigenvalues EBANDS = -2474.83800503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.82531951 eV
energy without entropy = -390.81944644 energy(sigma->0) = -390.82336182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.3330092E+01 (-0.7697514E-01)
number of electron 674.0000009 magnetization 40.4023734
augmentation part 200.3482245 magnetization 26.7451600
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.737966 electrons x Angstroem
Tr[quadrupol] -14403.366523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015932 eV
added-field ion interaction 43.940313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66134E+00 rms(broyden)= 0.66133E+00
rms(prec ) = 0.74026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.2071 2.2071 0.9584 0.9584 0.7323 0.7323 0.5225 0.3707 0.3707 0.1231
0.3305 0.2501 0.2311 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.57660591
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401610.00455003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.83838553
PAW double counting = 62076.59380559 -60455.72473209
entropy T*S EENTRO = -0.01225521
eigenvalues EBANDS = -2530.55884292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.15541187 eV
energy without entropy = -394.14315667 energy(sigma->0) = -394.15132681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.3814136E+01 (-0.1322948E+00)
number of electron 674.0000009 magnetization 38.6125416
augmentation part 200.5152438 magnetization 26.4246000
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.898275 electrons x Angstroem
Tr[quadrupol] -14401.921224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023606 eV
added-field ion interaction 56.165652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73180E+00 rms(broyden)= 0.73179E+00
rms(prec ) = 0.82650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.2680 2.2680 1.0044 1.0044 0.7481 0.7481 0.4690 0.4690 0.3645 0.3645
0.1231 0.2981 0.2433 0.2336 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.79427185
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401559.82426389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.39152327
PAW double counting = 61976.21372518 -60355.31953205
entropy T*S EENTRO = -0.01466235
eigenvalues EBANDS = -2594.34678091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.96954755 eV
energy without entropy = -397.95488521 energy(sigma->0) = -397.96466011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.1487004E+01 (-0.4018356E-01)
number of electron 674.0000009 magnetization 35.3722257
augmentation part 200.5102109 magnetization 23.8303277
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.935922 electrons x Angstroem
Tr[quadrupol] -14401.642926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025626 eV
added-field ion interaction 61.312017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74783E+00 rms(broyden)= 0.74783E+00
rms(prec ) = 0.86371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.4440 2.4440 1.2494 1.2494 0.6851 0.6851 0.6636 0.6636 0.3673 0.3673
0.1231 0.3393 0.2427 0.2427 0.1920 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.93861631
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401547.05463217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53248847
PAW double counting = 61934.38011798 -60313.32961980
entropy T*S EENTRO = -0.01662105
eigenvalues EBANDS = -2613.04307228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45655120 eV
energy without entropy = -399.43993015 energy(sigma->0) = -399.45101085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.2886996E+01 (-0.8750657E-01)
number of electron 674.0000009 magnetization 29.9229230
augmentation part 200.4218316 magnetization 19.4832897
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.914655 electrons x Angstroem
Tr[quadrupol] -14401.071218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024475 eV
added-field ion interaction 46.273901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81170E+00 rms(broyden)= 0.81170E+00
rms(prec ) = 0.97833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
4.1512 2.2286 1.4278 1.4278 0.6907 0.6907 0.7066 0.7066 0.5007 0.3685
0.3685 0.1231 0.3102 0.2500 0.2316 0.1916 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.90165203
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401542.14721255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57025379
PAW double counting = 61875.13801124 -60253.81251178
entropy T*S EENTRO = -0.01703240
eigenvalues EBANDS = -2604.11287896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.34354730 eV
energy without entropy = -402.32651490 energy(sigma->0) = -402.33786983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12828
total energy-change (2. order) :-0.3942523E+01 (-0.1786827E+00)
number of electron 674.0000009 magnetization 25.2960114
augmentation part 200.2303467 magnetization 17.4177456
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.808500 electrons x Angstroem
Tr[quadrupol] -14402.117339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019123 eV
added-field ion interaction 38.491077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86258E+00 rms(broyden)= 0.86257E+00
rms(prec ) = 0.10447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
5.1581 2.3610 1.4954 1.4954 0.7022 0.7022 0.7235 0.7235 0.5554 0.3678
0.3678 0.1231 0.3180 0.2537 0.2335 0.2335 0.1906 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.12417891
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401556.21422943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66217892
PAW double counting = 61778.80220296 -60157.12872532
entropy T*S EENTRO = -0.03054806
eigenvalues EBANDS = -2583.63729954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.28607023 eV
energy without entropy = -406.25552217 energy(sigma->0) = -406.27588754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12247
total energy-change (2. order) :-0.2343848E+01 (-0.9978801E-01)
number of electron 674.0000009 magnetization 24.1956224
augmentation part 200.1155534 magnetization 18.3522852
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.712619 electrons x Angstroem
Tr[quadrupol] -14405.211018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014857 eV
added-field ion interaction 59.440592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69064E+00 rms(broyden)= 0.69063E+00
rms(prec ) = 0.79552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
5.2121 2.3691 1.4998 1.4998 0.7024 0.7024 0.7230 0.7230 0.5493 0.3678
0.3678 0.3158 0.1231 0.2518 0.2293 0.2224 0.1911 0.1722 0.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.07796046
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401581.75192736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66358036
PAW double counting = 61667.33134887 -60045.15709012
entropy T*S EENTRO = -0.02357855
eigenvalues EBANDS = -2579.90638334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62991834 eV
energy without entropy = -408.60633980 energy(sigma->0) = -408.62205883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.9118707E+00 (-0.7259068E-02)
number of electron 674.0000009 magnetization 23.8392167
augmentation part 200.0940623 magnetization 18.4874072
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.698037 electrons x Angstroem
Tr[quadrupol] -14406.334515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014255 eV
added-field ion interaction 70.720364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65434E+00 rms(broyden)= 0.65434E+00
rms(prec ) = 0.74484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
5.2025 2.3684 1.4987 1.4987 0.7026 0.7026 0.7232 0.7232 0.5511 0.3677
0.3677 0.3159 0.1231 0.2519 0.2296 0.2186 0.1911 0.1682 0.1682 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.35833428
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401587.29710595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82004669
PAW double counting = 61643.19578005 -60020.91722929
entropy T*S EENTRO = -0.02218465
eigenvalues EBANDS = -2585.81560154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54178906 eV
energy without entropy = -409.51960441 energy(sigma->0) = -409.53439418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.2912933E+00 (-0.2190588E-02)
number of electron 674.0000009 magnetization 23.2240166
augmentation part 200.0887423 magnetization 18.0473924
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.697506 electrons x Angstroem
Tr[quadrupol] -14406.657207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014233 eV
added-field ion interaction 76.909826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64985E+00 rms(broyden)= 0.64985E+00
rms(prec ) = 0.73835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
5.2170 2.3698 1.4996 1.4996 0.7023 0.7023 0.7234 0.7234 0.5517 0.3678
0.3678 0.3165 0.1861 0.1861 0.1231 0.2523 0.2275 0.2249 0.1911 0.1808
0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.54781830
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401589.24111829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55279323
PAW double counting = 61638.16433672 -60015.87361407
entropy T*S EENTRO = -0.02125267
eigenvalues EBANDS = -2590.09821693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83308239 eV
energy without entropy = -409.81182971 energy(sigma->0) = -409.82599816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.2744103E+00 (-0.1436434E-02)
number of electron 674.0000009 magnetization 23.3296554
augmentation part 200.0781251 magnetization 18.4551271
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.674807 electrons x Angstroem
Tr[quadrupol] -14406.926939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013322 eV
added-field ion interaction 76.420413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66468E+00 rms(broyden)= 0.66468E+00
rms(prec ) = 0.76070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
5.0486 2.3303 1.2215 1.4877 1.4877 0.7045 0.7045 0.7245 0.7245 0.5293
0.4243 0.4243 0.3684 0.3684 0.1231 0.3159 0.2549 0.2422 0.2331 0.1912
0.1912 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.05931633
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401591.73902954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32358494
PAW double counting = 61630.66196822 -60008.36012308
entropy T*S EENTRO = -0.01848749
eigenvalues EBANDS = -2587.17089345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10749272 eV
energy without entropy = -410.08900523 energy(sigma->0) = -410.10133022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) : 0.1387254E+00 (-0.1722021E-03)
number of electron 674.0000009 magnetization 23.7638477
augmentation part 200.0793462 magnetization 18.8374183
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.684661 electrons x Angstroem
Tr[quadrupol] -14407.050986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013714 eV
added-field ion interaction 79.579080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65998E+00 rms(broyden)= 0.65998E+00
rms(prec ) = 0.75349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
5.0440 2.3453 1.5868 1.4837 1.4837 0.7045 0.7045 0.7271 0.7271 0.5435
0.4748 0.4748 0.3680 0.3680 0.3183 0.1231 0.2545 0.2306 0.2306 0.1913
0.2082 0.2082 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.21759135
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401591.37139560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45530265
PAW double counting = 61632.17201396 -60009.87489950
entropy T*S EENTRO = -0.01903264
eigenvalues EBANDS = -2590.68451889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96876734 eV
energy without entropy = -409.94973470 energy(sigma->0) = -409.96242312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) : 0.1028938E+00 (-0.3892112E-03)
number of electron 674.0000009 magnetization 25.5328283
augmentation part 200.0906801 magnetization 20.3945353
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.688550 electrons x Angstroem
Tr[quadrupol] -14406.721889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013870 eV
added-field ion interaction 80.031124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70541E+00 rms(broyden)= 0.70541E+00
rms(prec ) = 0.82366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
5.0577 2.5274 2.3751 1.4842 1.4842 0.7030 0.7030 0.7221 0.7221 0.6138
0.6138 0.5386 0.3668 0.3668 0.3399 0.3399 0.1231 0.3117 0.2530 0.2426
0.2327 0.1923 0.1923 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.66947947
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401586.71083279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59714140
PAW double counting = 61627.92350905 -60005.58673070
entropy T*S EENTRO = -0.01871086
eigenvalues EBANDS = -2595.87590040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86587349 eV
energy without entropy = -409.84716263 energy(sigma->0) = -409.85963653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14570
total energy-change (2. order) : 0.6199030E+00 (-0.3441921E-02)
number of electron 674.0000009 magnetization 29.7492251
augmentation part 200.1079055 magnetization 23.7225831
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.733033 electrons x Angstroem
Tr[quadrupol] -14405.845389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015720 eV
added-field ion interaction 85.201438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78020E+00 rms(broyden)= 0.78020E+00
rms(prec ) = 0.93444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
5.0951 4.7454 2.4247 1.4833 1.4833 0.8084 0.8084 0.6921 0.6921 0.7090
0.7090 0.5218 0.3677 0.3677 0.4083 0.4083 0.1231 0.3110 0.2556 0.2407
0.2407 0.2311 0.1919 0.1937 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.83794392
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401574.38905751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36838899
PAW double counting = 61621.56487693 -59999.08763049
entropy T*S EENTRO = -0.02086990
eigenvalues EBANDS = -2613.65579371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24597045 eV
energy without entropy = -409.22510054 energy(sigma->0) = -409.23901381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16685
total energy-change (2. order) : 0.1196928E+01 (-0.1285328E-01)
number of electron 674.0000009 magnetization 32.9628863
augmentation part 200.1316991 magnetization 24.8168082
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.778324 electrons x Angstroem
Tr[quadrupol] -14402.700597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017722 eV
added-field ion interaction 62.598929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88720E+00 rms(broyden)= 0.88719E+00
rms(prec ) = 0.10998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
7.1997 5.0682 2.4392 1.4659 1.4659 0.9207 0.9207 0.6973 0.6973 0.7260
0.7260 0.5494 0.4798 0.4798 0.3679 0.3679 0.1231 0.3375 0.2967 0.2494
0.2494 0.2322 0.1920 0.1935 0.1697 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.23343223
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401552.83574338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97530699
PAW double counting = 61633.01573219 -60010.36585033
entropy T*S EENTRO = -0.02531940
eigenvalues EBANDS = -2613.18277177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.04904214 eV
energy without entropy = -408.02372274 energy(sigma->0) = -408.04060234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15281
total energy-change (2. order) : 0.6584836E+00 (-0.5405353E-02)
number of electron 674.0000009 magnetization 31.3595581
augmentation part 200.1228779 magnetization 21.8059690
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.812840 electrons x Angstroem
Tr[quadrupol] -14401.116326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019329 eV
added-field ion interaction 50.823753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86905E+00 rms(broyden)= 0.86905E+00
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
6.4351 5.1778 2.4243 1.4732 1.4732 0.9105 0.9105 0.6957 0.6957 0.4300
0.7098 0.7098 0.5352 0.5137 0.5137 0.3678 0.3678 0.1231 0.3458 0.2990
0.2491 0.2491 0.2322 0.1921 0.1932 0.1687 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.45664954
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401547.20126865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.84419204
PAW double counting = 61662.84767500 -60040.19645570
entropy T*S EENTRO = -0.01275299
eigenvalues EBANDS = -2607.26476914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39055856 eV
energy without entropy = -407.37780557 energy(sigma->0) = -407.38630756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12848
total energy-change (2. order) :-0.7060645E+00 (-0.1357954E-02)
number of electron 674.0000009 magnetization 19.9733515
augmentation part 200.1126936 magnetization 11.0576353
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.755707 electrons x Angstroem
Tr[quadrupol] -14401.278213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016707 eV
added-field ion interaction 40.487210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94143E+00 rms(broyden)= 0.94143E+00
rms(prec ) = 0.11758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
5.8648 4.0097 4.0097 2.3804 1.4512 1.4512 0.9772 0.9772 0.6965 0.6965
0.7071 0.7071 0.5911 0.5911 0.5513 0.3678 0.3678 0.3525 0.1231 0.3003
0.2862 0.2519 0.2458 0.2323 0.1923 0.1929 0.1685 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.12272838
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401550.10318911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.17522406
PAW double counting = 61647.52723358 -60024.81662179
entropy T*S EENTRO = -0.02200879
eigenvalues EBANDS = -2594.11616070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.09662305 eV
energy without entropy = -408.07461426 energy(sigma->0) = -408.08928679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17695
total energy-change (2. order) :-0.1977159E+01 (-0.4348472E-01)
number of electron 674.0000009 magnetization 10.1711765
augmentation part 199.9593444 magnetization 6.3378071
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.518835 electrons x Angstroem
Tr[quadrupol] -14406.316261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007875 eV
added-field ion interaction 44.824776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86677E+00 rms(broyden)= 0.86674E+00
rms(prec ) = 0.10449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
6.2042 4.6163 4.6163 2.3954 1.4349 1.4349 0.9948 0.9948 0.6968 0.6968
0.7069 0.7069 0.5913 0.5913 0.5485 0.3678 0.3678 0.3481 0.1231 0.2996
0.2785 0.2531 0.2445 0.2323 0.1924 0.1924 0.1891 0.1684 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.46912633
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401608.78656324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77674628
PAW double counting = 61556.84422621 -59933.77869393
entropy T*S EENTRO = -0.00424706
eigenvalues EBANDS = -2539.73054815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07378223 eV
energy without entropy = -410.06953516 energy(sigma->0) = -410.07236654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17425
total energy-change (2. order) :-0.1226038E+01 (-0.3044193E-01)
number of electron 674.0000009 magnetization 2.6917683
augmentation part 199.9308450 magnetization 1.1563414
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.238313 electrons x Angstroem
Tr[quadrupol] -14408.831026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction 12.767698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72596E+00 rms(broyden)= 0.72595E+00
rms(prec ) = 0.90840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
8.5211 4.3348 4.3348 2.2456 1.4371 1.4371 0.9052 0.9052 0.6934 0.6934
0.6456 0.6456 0.6491 0.6491 0.5091 0.5091 0.3678 0.3678 0.4127 0.1231
0.3419 0.3027 0.2323 0.2598 0.2535 0.2455 0.1922 0.1930 0.1684 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41826165
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401645.25811351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54461532
PAW double counting = 61467.17955356 -59843.90460339
entropy T*S EENTRO = 0.01090297
eigenvalues EBANDS = -2471.42660826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29982033 eV
energy without entropy = -411.31072331 energy(sigma->0) = -411.30345466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17503
total energy-change (2. order) :-0.1466374E+01 (-0.4208215E-01)
number of electron 674.0000009 magnetization 7.7675135
augmentation part 200.0046099 magnetization 7.7975445
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.078090 electrons x Angstroem
Tr[quadrupol] -14411.870771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 6.280610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62358E+00 rms(broyden)= 0.62357E+00
rms(prec ) = 0.73628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
9.2911 3.7465 3.7465 2.1068 1.5204 1.5204 0.8023 0.8023 0.9080 0.9080
0.7003 0.7003 0.6652 0.6652 0.6174 0.6174 0.4796 0.3677 0.3677 0.3603
0.1231 0.3078 0.2992 0.2512 0.2470 0.2322 0.1923 0.1929 0.1993 0.1684
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93265654
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401669.79498662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06557915
PAW double counting = 61445.99941784 -59823.29029275
entropy T*S EENTRO = 0.00929061
eigenvalues EBANDS = -2439.82402993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76619384 eV
energy without entropy = -412.77548444 energy(sigma->0) = -412.76929071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17456
total energy-change (2. order) :-0.3430787E+00 (-0.2366365E-01)
number of electron 674.0000009 magnetization 6.2517808
augmentation part 199.9979918 magnetization 5.1841153
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.110719 electrons x Angstroem
Tr[quadrupol] -14410.887017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction 5.601447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45669E+00 rms(broyden)= 0.45669E+00
rms(prec ) = 0.54053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
12.8886 3.7925 3.7925 1.9847 1.6142 1.6142 0.9961 0.9961 1.0270 1.0270
0.6999 0.6999 0.6613 0.6613 0.5934 0.5934 0.5425 0.3677 0.3677 0.1231
0.3601 0.3450 0.3034 0.2721 0.2519 0.2459 0.2323 0.1922 0.1930 0.1732
0.1683 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25331406
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401660.43011681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67725370
PAW double counting = 61538.74847644 -59916.62027976
entropy T*S EENTRO = 0.00527644
eigenvalues EBANDS = -2447.87936793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10927252 eV
energy without entropy = -413.11454896 energy(sigma->0) = -413.11103133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17270
total energy-change (2. order) :-0.1066845E+01 (-0.2220839E-01)
number of electron 674.0000009 magnetization 1.7892855
augmentation part 200.0076959 magnetization 0.9603529
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.058530 electrons x Angstroem
Tr[quadrupol] -14413.094815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 4.358157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29196E+00 rms(broyden)= 0.29194E+00
rms(prec ) = 0.32431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
15.5598 3.6901 3.6901 1.9362 1.6827 1.6827 1.0395 1.0395 0.9722 0.9722
0.6992 0.6992 0.6606 0.6606 0.5824 0.5824 0.5232 0.5232 0.3677 0.3677
0.1231 0.3649 0.3170 0.3013 0.2323 0.2452 0.2535 0.2535 0.1922 0.1930
0.1736 0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01028218
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401679.26756513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52284497
PAW double counting = 61575.39735080 -59953.70821023
entropy T*S EENTRO = 0.00490599
eigenvalues EBANDS = -2427.27189711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17611719 eV
energy without entropy = -414.18102318 energy(sigma->0) = -414.17775252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16169
total energy-change (2. order) :-0.3211423E+00 (-0.9114456E-02)
number of electron 674.0000009 magnetization 0.6057409
augmentation part 200.0450586 magnetization 0.7515104
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.070151 electrons x Angstroem
Tr[quadrupol] -14414.920871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -5.851429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32550E+00 rms(broyden)= 0.32549E+00
rms(prec ) = 0.39807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
16.2916 3.6904 3.6904 1.8433 1.7943 1.7943 0.9985 0.9985 0.8905 0.8905
0.7026 0.7026 0.7807 0.7807 0.5871 0.5871 0.6263 0.5385 0.3677 0.3677
0.1231 0.3573 0.3211 0.3110 0.2851 0.2505 0.2475 0.2325 0.2371 0.1922
0.1930 0.1736 0.1690 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.80065268
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401695.40627383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12242667
PAW double counting = 61556.50622195 -59934.99291833
entropy T*S EENTRO = 0.00582086
eigenvalues EBANDS = -2400.66936085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49725952 eV
energy without entropy = -414.50308038 energy(sigma->0) = -414.49919981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14406
total energy-change (2. order) : 0.1709709E+00 (-0.2459709E-02)
number of electron 674.0000009 magnetization 0.1776629
augmentation part 200.0556062 magnetization 0.5974390
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.149540 electrons x Angstroem
Tr[quadrupol] -14415.440986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000654 eV
added-field ion interaction -12.473386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30518E+00 rms(broyden)= 0.30518E+00
rms(prec ) = 0.36179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
16.7303 3.7682 3.7682 1.9034 1.9034 1.7444 1.1054 1.1054 0.8497 0.8497
0.8178 0.8178 0.7050 0.7050 0.6792 0.5843 0.5843 0.5188 0.3677 0.3677
0.3805 0.3805 0.1231 0.3432 0.3017 0.2773 0.2514 0.2464 0.2323 0.1922
0.1930 0.2132 0.1737 0.1687 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.17818520
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401700.34537920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21633829
PAW double counting = 61565.13331281 -59943.78160727
entropy T*S EENTRO = 0.00474067
eigenvalues EBANDS = -2388.86805042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32628859 eV
energy without entropy = -414.33102926 energy(sigma->0) = -414.32786881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14558
total energy-change (2. order) :-0.3173759E+00 (-0.3479173E-02)
number of electron 674.0000009 magnetization -0.2964166
augmentation part 200.0486885 magnetization 0.1487278
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.210661 electrons x Angstroem
Tr[quadrupol] -14415.654861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001298 eV
added-field ion interaction -18.200105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26670E+00 rms(broyden)= 0.26670E+00
rms(prec ) = 0.30612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
18.4424 3.8022 3.8022 2.1890 2.1890 1.4785 1.2741 1.2741 0.9282 0.9282
0.8648 0.8648 0.7023 0.7023 0.5820 0.5820 0.6089 0.6089 0.5967 0.3677
0.3677 0.4014 0.3616 0.1231 0.3085 0.2982 0.2323 0.2506 0.2506 0.2441
0.1922 0.1930 0.1734 0.1684 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45082245
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401702.95073123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82376217
PAW double counting = 61581.09748070 -59959.86821953
entropy T*S EENTRO = 0.00723605
eigenvalues EBANDS = -2380.34018643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64366448 eV
energy without entropy = -414.65090053 energy(sigma->0) = -414.64607650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14872
total energy-change (2. order) :-0.5935916E+00 (-0.4700005E-02)
number of electron 674.0000009 magnetization -0.7009156
augmentation part 200.0432019 magnetization -0.2038928
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.278413 electrons x Angstroem
Tr[quadrupol] -14415.930353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction -24.053524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23629E+00 rms(broyden)= 0.23629E+00
rms(prec ) = 0.27210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
19.9770 3.7461 3.7461 2.2851 2.2851 1.4447 1.3628 1.3628 0.9465 0.9465
0.8753 0.8753 0.7018 0.7018 0.5811 0.5811 0.6204 0.6204 0.5975 0.5297
0.3677 0.3677 0.3630 0.1231 0.3295 0.3056 0.2867 0.2323 0.2495 0.2495
0.2435 0.1922 0.1930 0.1735 0.1695 0.1680 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.59643337
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401702.09785117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13106400
PAW double counting = 61603.34237327 -59982.23544169
entropy T*S EENTRO = 0.00576163
eigenvalues EBANDS = -2375.11576686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23725612 eV
energy without entropy = -415.24301774 energy(sigma->0) = -415.23917666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12884
total energy-change (2. order) :-0.2802234E+00 (-0.1229129E-02)
number of electron 674.0000009 magnetization -0.8410933
augmentation part 200.0527172 magnetization -0.3242369
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.299305 electrons x Angstroem
Tr[quadrupol] -14415.832996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002621 eV
added-field ion interaction -24.965468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20500E+00 rms(broyden)= 0.20500E+00
rms(prec ) = 0.23161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
21.2125 3.7046 3.7046 2.2611 2.2611 1.6193 1.4311 1.4311 0.9434 0.9434
0.9571 0.9571 0.7025 0.7025 0.7251 0.7251 0.6551 0.5820 0.5820 0.5365
0.3677 0.3677 0.3674 0.3674 0.1231 0.3258 0.3013 0.2750 0.2509 0.2465
0.2323 0.2383 0.1922 0.1930 0.1735 0.1692 0.1678 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.68413695
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401693.86095393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76341970
PAW double counting = 61600.70300926 -59979.58789376
entropy T*S EENTRO = 0.00605272
eigenvalues EBANDS = -2382.36142177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51747949 eV
energy without entropy = -415.52353222 energy(sigma->0) = -415.51949707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.2283024E+00 (-0.9307004E-03)
number of electron 674.0000009 magnetization -0.2766722
augmentation part 200.0826147 magnetization 0.2226204
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.289801 electrons x Angstroem
Tr[quadrupol] -14415.311948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002457 eV
added-field ion interaction -23.308106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16998E+00 rms(broyden)= 0.16998E+00
rms(prec ) = 0.18533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
21.4177 3.6925 3.6925 2.2631 2.2631 1.8983 1.4024 1.4024 1.0460 1.0460
0.9387 0.9387 0.7029 0.7029 0.7604 0.7604 0.6588 0.5829 0.5829 0.5115
0.3677 0.3677 0.4373 0.3855 0.3553 0.1231 0.3023 0.3003 0.2689 0.2507
0.2465 0.2323 0.2384 0.1922 0.1930 0.1736 0.1691 0.1677 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.34166210
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401676.01912463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41885779
PAW double counting = 61593.51963122 -59972.40409190
entropy T*S EENTRO = 0.00527495
eigenvalues EBANDS = -2401.74416278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74578192 eV
energy without entropy = -415.75105686 energy(sigma->0) = -415.74754023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.2016116E+00 (-0.5768644E-03)
number of electron 674.0000009 magnetization 0.5535998
augmentation part 200.0927913 magnetization 0.8963469
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.256524 electrons x Angstroem
Tr[quadrupol] -14414.660334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001925 eV
added-field ion interaction -19.866270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12896E+00 rms(broyden)= 0.12896E+00
rms(prec ) = 0.13910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
21.4196 3.6813 3.6813 2.3861 2.3861 1.9995 1.3652 1.3652 1.1163 1.1163
0.9389 0.9389 0.7029 0.7029 0.8147 0.8147 0.5836 0.5836 0.6199 0.5478
0.5478 0.3677 0.3677 0.4085 0.3630 0.1231 0.3160 0.3061 0.2894 0.2619
0.2512 0.2461 0.2323 0.2365 0.1922 0.1930 0.1736 0.1691 0.1677 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.78403023
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401659.83657345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15261633
PAW double counting = 61597.70570321 -59976.59530227
entropy T*S EENTRO = 0.00407231
eigenvalues EBANDS = -2421.29811123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94739353 eV
energy without entropy = -415.95146585 energy(sigma->0) = -415.94875097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11783
total energy-change (2. order) :-0.1532796E+00 (-0.6878472E-03)
number of electron 674.0000009 magnetization 0.6851629
augmentation part 200.1015766 magnetization 0.8105284
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.198523 electrons x Angstroem
Tr[quadrupol] -14413.750846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001153 eV
added-field ion interaction -15.374486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91560E-01 rms(broyden)= 0.91558E-01
rms(prec ) = 0.99605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
21.5892 3.6601 3.6601 2.4313 2.4313 2.0433 1.4826 1.4826 1.1186 1.1186
0.9406 0.9406 0.9004 0.9004 0.7026 0.7026 0.5827 0.5827 0.5936 0.5936
0.5502 0.5502 0.3677 0.3677 0.3632 0.3632 0.1231 0.3264 0.3017 0.2821
0.2511 0.2511 0.2452 0.2323 0.2368 0.1922 0.1930 0.1736 0.1691 0.1677
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.27658647
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401638.72520410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93079290
PAW double counting = 61609.83675728 -59988.76231519
entropy T*S EENTRO = 0.00245101
eigenvalues EBANDS = -2446.79591280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10067309 eV
energy without entropy = -416.10312410 energy(sigma->0) = -416.10149009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.6490833E-01 (-0.4177967E-03)
number of electron 674.0000009 magnetization 0.5274158
augmentation part 200.1183103 magnetization 0.5862237
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.147010 electrons x Angstroem
Tr[quadrupol] -14412.925377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000632 eV
added-field ion interaction -10.946489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72021E-01 rms(broyden)= 0.72020E-01
rms(prec ) = 0.77745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
21.7196 3.6515 3.6515 2.8618 2.1886 1.7892 1.7892 1.7786 1.1098 1.1098
0.9435 0.9435 1.0403 1.0403 0.7025 0.7025 0.6658 0.6658 0.5828 0.5828
0.5839 0.5654 0.3677 0.3677 0.4098 0.3666 0.1231 0.3413 0.3022 0.3022
0.2785 0.2507 0.2478 0.2441 0.2323 0.2360 0.1922 0.1930 0.1736 0.1691
0.1677 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70510401
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401617.02564753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78862082
PAW double counting = 61616.66966675 -59995.64223064
entropy T*S EENTRO = 0.00216098
eigenvalues EBANDS = -2472.79942714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16558142 eV
energy without entropy = -416.16774240 energy(sigma->0) = -416.16630174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) :-0.1008283E+00 (-0.5610739E-03)
number of electron 674.0000009 magnetization 1.0205609
augmentation part 200.1462978 magnetization 1.0729646
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.071379 electrons x Angstroem
Tr[quadrupol] -14411.802297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -4.888956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57716E-01 rms(broyden)= 0.57714E-01
rms(prec ) = 0.61733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
21.6852 3.6562 3.6562 3.3505 2.5682 2.1337 2.1337 1.2832 1.1716 1.1716
1.1275 1.1275 0.9420 0.9420 0.7026 0.7026 0.7200 0.7200 0.5828 0.5828
0.6039 0.5327 0.5327 0.3677 0.3677 0.1231 0.3621 0.3621 0.3383 0.3027
0.2939 0.2718 0.1922 0.1930 0.2506 0.2469 0.2323 0.2414 0.2352 0.1736
0.1691 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76312037
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401588.26088959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59320657
PAW double counting = 61620.90567908 -59999.93590391
entropy T*S EENTRO = 0.00195016
eigenvalues EBANDS = -2507.46974379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26640976 eV
energy without entropy = -416.26835992 energy(sigma->0) = -416.26705981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12917
total energy-change (2. order) :-0.5277742E-01 (-0.1077204E-02)
number of electron 674.0000009 magnetization 1.0173549
augmentation part 200.1767991 magnetization 0.9095895
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.061321 electrons x Angstroem
Tr[quadrupol] -14409.892372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 3.651199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40712E-01 rms(broyden)= 0.40706E-01
rms(prec ) = 0.43015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
21.9113 4.1242 3.6600 3.6600 2.7684 2.2994 2.2994 1.3537 1.2950 1.2950
0.9410 0.9410 1.0575 1.0575 0.7026 0.7026 0.7559 0.7559 0.5827 0.5827
0.6230 0.6230 0.5332 0.3677 0.3677 0.4543 0.1231 0.3611 0.3611 0.3264
0.3023 0.2921 0.2688 0.1922 0.1930 0.2506 0.2468 0.2417 0.2323 0.2346
0.1736 0.1691 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30331476
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401546.57038877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43639520
PAW double counting = 61637.12348091 -60016.25637450
entropy T*S EENTRO = 0.00161243
eigenvalues EBANDS = -2557.49339854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31918718 eV
energy without entropy = -416.32079961 energy(sigma->0) = -416.31972466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.8945776E-02 (-0.5193580E-03)
number of electron 674.0000009 magnetization -0.1534239
augmentation part 200.1922110 magnetization -0.2925199
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.164962 electrons x Angstroem
Tr[quadrupol] -14408.312069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 6.376976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39324E-01 rms(broyden)= 0.39320E-01
rms(prec ) = 0.43264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
22.5618 3.4662 3.4662 3.2563 2.5271 2.5271 1.5480 1.5480 0.8793 0.8793
0.9628 0.9628 0.8361 0.8361 0.5780 0.5780 0.6076 0.6076 0.5719 0.5719
0.4253 0.4253 0.3880 0.1325 0.3535 0.3311 0.3311 0.2993 0.2878 0.1669
0.1669 0.1678 0.1745 0.1930 0.1930 0.2650 0.2481 0.2344 0.2361 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02840562
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401516.76916388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36872737
PAW double counting = 61648.92823910 -60028.12870616
entropy T*S EENTRO = 0.00141550
eigenvalues EBANDS = -2589.89322184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32813296 eV
energy without entropy = -416.32954846 energy(sigma->0) = -416.32860479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) :-0.9164356E-01 (-0.5254703E-03)
number of electron 674.0000009 magnetization -0.1478593
augmentation part 200.1863862 magnetization -0.0231571
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.127322 electrons x Angstroem
Tr[quadrupol] -14408.703623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction 10.620136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40415E-01 rms(broyden)= 0.40414E-01
rms(prec ) = 0.41059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
22.5850 3.4939 3.4939 3.7680 2.5838 2.5838 1.6547 1.6547 0.8764 0.8764
0.9692 0.9692 0.8970 0.8970 0.5863 0.5863 0.6735 0.6735 0.5825 0.5825
0.4270 0.4270 0.4124 0.1289 0.3585 0.3389 0.3389 0.1665 0.1678 0.1685
0.1742 0.1930 0.1930 0.3058 0.2849 0.2849 0.2649 0.2480 0.2418 0.2344
0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27188725
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401518.49797777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28248293
PAW double counting = 61644.63489008 -60023.82974234
entropy T*S EENTRO = 0.00163241
eigenvalues EBANDS = -2592.41912042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41977652 eV
energy without entropy = -416.42140893 energy(sigma->0) = -416.42032066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.4740399E-01 (-0.3067166E-03)
number of electron 674.0000009 magnetization 0.1719280
augmentation part 200.1860268 magnetization 0.2753968
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.183839 electrons x Angstroem
Tr[quadrupol] -14407.699004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 9.300690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38652E-01 rms(broyden)= 0.38650E-01
rms(prec ) = 0.46230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
22.3194 4.6080 3.4439 3.4439 2.6376 2.4249 1.7835 1.7835 0.8835 0.8835
0.9707 0.9707 0.9669 0.9669 0.7353 0.7353 0.5824 0.5824 0.5453 0.5453
0.4855 0.4855 0.4384 0.4384 0.1290 0.3489 0.3489 0.1666 0.1679 0.1684
0.1742 0.1930 0.1930 0.3202 0.3099 0.2895 0.2895 0.2639 0.2481 0.2343
0.2359 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.95192628
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401504.40050932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22606792
PAW double counting = 61647.61930923 -60026.80103351
entropy T*S EENTRO = 0.00150596
eigenvalues EBANDS = -2605.20061841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46718051 eV
energy without entropy = -416.46868647 energy(sigma->0) = -416.46768249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.6188320E-01 (-0.3439991E-03)
number of electron 674.0000009 magnetization 0.2021053
augmentation part 200.1808748 magnetization 0.2192826
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.205452 electrons x Angstroem
Tr[quadrupol] -14406.978435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction 7.329183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26389E-01 rms(broyden)= 0.26389E-01
rms(prec ) = 0.32992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
22.2756 5.4326 3.4344 3.4344 2.8111 2.1087 1.8584 1.8584 0.8864 0.8864
1.0716 1.0716 0.9616 0.9616 0.7733 0.7733 0.5884 0.5884 0.5784 0.5784
0.5589 0.4922 0.4188 0.4188 0.1255 0.3625 0.3510 0.3298 0.3262 0.1666
0.1679 0.1683 0.1742 0.1930 0.1930 0.2965 0.2864 0.2701 0.2604 0.2481
0.2344 0.2359 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98017358
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401495.30100906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16070195
PAW double counting = 61649.64164581 -60028.79440057
entropy T*S EENTRO = 0.00125734
eigenvalues EBANDS = -2612.35360408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52906370 eV
energy without entropy = -416.53032104 energy(sigma->0) = -416.52948281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.3925834E-01 (-0.1669945E-03)
number of electron 674.0000009 magnetization 0.0389581
augmentation part 200.1779841 magnetization 0.0375728
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.208532 electrons x Angstroem
Tr[quadrupol] -14406.525852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction 6.194700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15860E-01 rms(broyden)= 0.15859E-01
rms(prec ) = 0.16729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
22.4643 6.7192 3.4568 3.4568 2.8485 2.0979 2.0979 1.3682 1.3682 1.3041
0.8859 0.8859 0.9547 0.9547 0.7415 0.7415 0.5871 0.5871 0.6668 0.6668
0.5421 0.5421 0.4332 0.4332 0.4493 0.1270 0.3478 0.3478 0.3378 0.1665
0.1679 0.1684 0.1742 0.1931 0.1931 0.3102 0.2897 0.2897 0.2669 0.2517
0.2481 0.2343 0.2361 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84565355
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401489.23682555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11597921
PAW double counting = 61650.15701085 -60029.29713171
entropy T*S EENTRO = 0.00116792
eigenvalues EBANDS = -2617.29034765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56832204 eV
energy without entropy = -416.56948995 energy(sigma->0) = -416.56871134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10876
total energy-change (2. order) :-0.4545463E-01 (-0.7709562E-04)
number of electron 674.0000009 magnetization -0.0332424
augmentation part 200.1779251 magnetization -0.0105155
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.210478 electrons x Angstroem
Tr[quadrupol] -14406.646518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction 14.416358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12847E-01 rms(broyden)= 0.12847E-01
rms(prec ) = 0.14095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
17.7642 6.6937 3.0640 3.0640 2.7206 1.9710 1.9710 0.8970 0.8970 1.1320
1.1320 0.9917 0.8395 0.8395 0.7045 0.6225 0.6225 0.6203 0.5279 0.4490
0.2526 0.2526 0.3925 0.3671 0.3671 0.1751 0.1660 0.1660 0.1680 0.1931
0.2004 0.3303 0.3126 0.2908 0.2908 0.2658 0.2466 0.2334 0.2361 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06728715
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401484.96648150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06393058
PAW double counting = 61648.92557796 -60028.06231053
entropy T*S EENTRO = 0.00120203
eigenvalues EBANDS = -2629.77915368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61377667 eV
energy without entropy = -416.61497870 energy(sigma->0) = -416.61417735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.5617359E-01 (-0.7383924E-04)
number of electron 674.0000009 magnetization 0.0473329
augmentation part 200.1779305 magnetization 0.0723606
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.205449 electrons x Angstroem
Tr[quadrupol] -14406.596650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction 17.749787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13746E-01 rms(broyden)= 0.13746E-01
rms(prec ) = 0.16985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
18.9940 6.7799 2.9978 2.9978 2.7451 2.0047 2.0047 1.4969 0.9640 0.9640
1.1119 1.1119 0.7730 0.7730 0.7049 0.7049 0.6113 0.6113 0.5806 0.4623
0.4623 0.3770 0.3639 0.2853 0.2853 0.3355 0.3261 0.1575 0.1651 0.1680
0.1738 0.1844 0.1940 0.3006 0.2876 0.2259 0.2650 0.2348 0.2499 0.2499
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.40077755
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401481.47711130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00572118
PAW double counting = 61647.32726761 -60026.45728255
entropy T*S EENTRO = 0.00131851
eigenvalues EBANDS = -2636.60681260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66995026 eV
energy without entropy = -416.67126878 energy(sigma->0) = -416.67038977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.3161798E-01 (-0.3008981E-04)
number of electron 674.0000009 magnetization 0.0454831
augmentation part 200.1801545 magnetization 0.0462052
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.200604 electrons x Angstroem
Tr[quadrupol] -14406.586916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 19.126799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11923E-01 rms(broyden)= 0.11923E-01
rms(prec ) = 0.16714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
19.8994 6.9051 3.0106 3.0106 2.7477 2.0810 2.0810 1.6790 0.9673 0.9673
1.1120 1.1120 0.8187 0.8187 0.7689 0.6794 0.6794 0.6250 0.6250 0.4562
0.4562 0.4442 0.3643 0.2848 0.2848 0.3397 0.3397 0.1575 0.1651 0.1813
0.1680 0.1742 0.1941 0.3184 0.3005 0.2866 0.2224 0.2644 0.2533 0.2348
0.2471 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.77784689
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401480.13563030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97117797
PAW double counting = 61646.41279872 -60025.54814585
entropy T*S EENTRO = 0.00138213
eigenvalues EBANDS = -2639.31716914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70156825 eV
energy without entropy = -416.70295038 energy(sigma->0) = -416.70202896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) :-0.2544928E-01 (-0.1679154E-04)
number of electron 674.0000009 magnetization 0.0272561
augmentation part 200.1806349 magnetization 0.0240403
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.194277 electrons x Angstroem
Tr[quadrupol] -14406.602871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction 19.103224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79834E-02 rms(broyden)= 0.79831E-02
rms(prec ) = 0.10943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
20.0585 7.7098 3.0178 3.0178 2.7180 2.1515 2.1515 1.9697 1.1825 1.1825
0.9472 0.9472 1.0079 0.8341 0.8341 0.7089 0.7089 0.6165 0.6165 0.5672
0.4566 0.4566 0.3877 0.3521 0.3521 0.1465 0.3365 0.2980 0.2980 0.1736
0.1736 0.1679 0.1656 0.1940 0.2996 0.2944 0.2161 0.2651 0.2581 0.2581
0.2468 0.2427 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.75434532
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401480.58842444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94676473
PAW double counting = 61645.88168213 -60025.02178504
entropy T*S EENTRO = 0.00139418
eigenvalues EBANDS = -2638.83716574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72701752 eV
energy without entropy = -416.72841171 energy(sigma->0) = -416.72748225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.2001671E-01 (-0.1989587E-04)
number of electron 674.0000009 magnetization 0.0170109
augmentation part 200.1796276 magnetization 0.0145983
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.187109 electrons x Angstroem
Tr[quadrupol] -14406.617081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction 18.398342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42860E-02 rms(broyden)= 0.42852E-02
rms(prec ) = 0.46701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
20.0521 8.2358 3.0034 3.0034 2.5766 2.5766 2.0951 2.0951 0.9533 0.9533
1.1701 1.1701 1.1636 0.8488 0.8488 0.7230 0.7230 0.6146 0.6146 0.6384
0.4694 0.4694 0.4041 0.1327 0.3694 0.3508 0.3397 0.3061 0.3061 0.1721
0.1721 0.1659 0.1679 0.1940 0.2072 0.3220 0.2948 0.2853 0.2346 0.2427
0.2456 0.2493 0.2672 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.04954275
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401481.86353196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93075048
PAW double counting = 61646.08937175 -60025.23482725
entropy T*S EENTRO = 0.00140436
eigenvalues EBANDS = -2636.85591570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74703424 eV
energy without entropy = -416.74843860 energy(sigma->0) = -416.74750236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9325
total energy-change (2. order) :-0.5747473E-02 (-0.9344930E-05)
number of electron 674.0000009 magnetization 0.0172414
augmentation part 200.1790971 magnetization 0.0163148
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.180552 electrons x Angstroem
Tr[quadrupol] -14406.628654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000954 eV
added-field ion interaction 17.214896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28479E-02 rms(broyden)= 0.28475E-02
rms(prec ) = 0.31194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
14.5515 6.5089 2.3348 2.3348 2.4970 2.4970 1.8466 1.8466 1.2009 0.9768
0.9768 0.7907 0.7907 0.7637 0.7637 0.6943 0.6943 0.5356 0.1045 0.4538
0.4538 0.4613 0.1658 0.1682 0.1723 0.1723 0.1944 0.3631 0.3237 0.3237
0.3385 0.3293 0.3030 0.2868 0.2345 0.2392 0.2435 0.2560 0.2617 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.86616821
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401483.29058872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92794477
PAW double counting = 61646.05467795 -60025.20318123
entropy T*S EENTRO = 0.00141037
eigenvalues EBANDS = -2634.24538440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75278171 eV
energy without entropy = -416.75419208 energy(sigma->0) = -416.75325183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8317
total energy-change (2. order) :-0.2502246E-02 (-0.5057848E-05)
number of electron 674.0000009 magnetization 0.0343180
augmentation part 200.1791343 magnetization 0.0325194
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.176196 electrons x Angstroem
Tr[quadrupol] -14406.647750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000908 eV
added-field ion interaction 16.799597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29490E-02 rms(broyden)= 0.29487E-02
rms(prec ) = 0.36213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
14.5497 7.2124 2.2841 2.2841 2.7469 2.6384 1.8520 1.8520 1.3399 0.9787
0.9787 0.8606 0.8606 0.7464 0.7464 0.7077 0.7077 0.6070 0.4973 0.4666
0.4666 0.1117 0.1657 0.1682 0.1725 0.1725 0.1947 0.3633 0.3158 0.3158
0.3389 0.3325 0.3240 0.3000 0.2856 0.2627 0.2569 0.2538 0.2348 0.2436
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.45091402
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401484.06876626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92761653
PAW double counting = 61645.87897675 -60025.02818372
entropy T*S EENTRO = 0.00140421
eigenvalues EBANDS = -2633.05341683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75528396 eV
energy without entropy = -416.75668817 energy(sigma->0) = -416.75575203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8351
total energy-change (2. order) :-0.2278071E-02 (-0.5572187E-05)
number of electron 674.0000009 magnetization 0.0190121
augmentation part 200.1791624 magnetization 0.0122796
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.171745 electrons x Angstroem
Tr[quadrupol] -14406.649677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction 15.862740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26172E-02 rms(broyden)= 0.26169E-02
rms(prec ) = 0.33663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
14.8236 7.5519 2.9706 2.3250 2.3250 2.6106 1.8333 1.8333 1.6072 0.9647
0.9647 0.8666 0.8666 0.8262 0.7542 0.7542 0.6701 0.6701 0.5050 0.4690
0.4690 0.4449 0.1161 0.1657 0.1682 0.1727 0.1727 0.1934 0.3614 0.3206
0.3206 0.3378 0.3272 0.3029 0.2820 0.2875 0.2628 0.2556 0.2494 0.2436
0.2346 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.51410260
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401484.97645174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92738341
PAW double counting = 61645.58956897 -60024.73795059
entropy T*S EENTRO = 0.00139803
eigenvalues EBANDS = -2631.21178404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75756203 eV
energy without entropy = -416.75896006 energy(sigma->0) = -416.75802804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7245
total energy-change (2. order) :-0.1051061E-02 (-0.2046328E-05)
number of electron 674.0000009 magnetization -0.0010017
augmentation part 200.1792208 magnetization -0.0055632
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.169618 electrons x Angstroem
Tr[quadrupol] -14406.610866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 14.654124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18881E-02 rms(broyden)= 0.18878E-02
rms(prec ) = 0.25581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
15.2577 7.5814 3.2303 2.4406 2.4406 2.5237 2.0630 1.8562 1.8562 0.9685
0.9685 0.9822 0.8515 0.8515 0.7597 0.7597 0.7072 0.7072 0.5782 0.5036
0.4718 0.4718 0.1158 0.3795 0.1658 0.1682 0.1727 0.1727 0.1933 0.3543
0.3167 0.3167 0.3379 0.3273 0.3029 0.2857 0.2768 0.2628 0.2548 0.2485
0.2435 0.2347 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.30550809
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401485.44822365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92845067
PAW double counting = 61645.37634594 -60024.52464809
entropy T*S EENTRO = 0.00140463
eigenvalues EBANDS = -2629.53362201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75861309 eV
energy without entropy = -416.76001772 energy(sigma->0) = -416.75908130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6861
total energy-change (2. order) :-0.5501124E-03 (-0.1321383E-05)
number of electron 674.0000009 magnetization -0.0094036
augmentation part 200.1793622 magnetization -0.0098609
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.167343 electrons x Angstroem
Tr[quadrupol] -14406.583467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000819 eV
added-field ion interaction 13.459079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16762E-02 rms(broyden)= 0.16758E-02
rms(prec ) = 0.22586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
15.4040 7.6084 3.6003 2.4249 2.4249 2.3348 2.3348 1.9306 1.9306 0.9790
0.9790 1.1557 0.8724 0.8724 0.7386 0.7386 0.7342 0.6538 0.6538 0.4931
0.4809 0.4809 0.1158 0.4081 0.1657 0.1682 0.1728 0.1728 0.1932 0.3613
0.3199 0.3199 0.3378 0.3227 0.3227 0.3018 0.2849 0.2745 0.2615 0.2557
0.2483 0.2435 0.2347 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.11048565
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401486.05816507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92978185
PAW double counting = 61645.23676634 -60024.38614665
entropy T*S EENTRO = 0.00141676
eigenvalues EBANDS = -2627.72947342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75916320 eV
energy without entropy = -416.76057997 energy(sigma->0) = -416.75963546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6332
total energy-change (2. order) :-0.4142852E-03 (-0.7451535E-06)
number of electron 674.0000009 magnetization 0.0051631
augmentation part 200.1795280 magnetization 0.0068062
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.165343 electrons x Angstroem
Tr[quadrupol] -14406.535787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction 11.818256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90076E-03 rms(broyden)= 0.90013E-03
rms(prec ) = 0.11179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
10.7252 5.7463 3.0908 2.1632 2.1632 2.2160 2.2160 1.5800 1.5800 1.3445
0.6954 0.6954 0.8218 0.8218 0.7636 0.7636 0.6905 0.6905 0.6332 0.1035
0.4644 0.4461 0.1659 0.1707 0.1742 0.1828 0.3840 0.3704 0.3403 0.3139
0.2907 0.2907 0.2955 0.2781 0.2781 0.2707 0.2434 0.2434 0.2338 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46968170
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401486.67488627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93054055
PAW double counting = 61645.27119523 -60024.42229504
entropy T*S EENTRO = 0.00141571
eigenvalues EBANDS = -2625.47140071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75957749 eV
energy without entropy = -416.76099320 energy(sigma->0) = -416.76004939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6660
total energy-change (2. order) :-0.4905731E-03 (-0.7298561E-06)
number of electron 674.0000009 magnetization 0.0078964
augmentation part 200.1793977 magnetization 0.0066082
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.164235 electrons x Angstroem
Tr[quadrupol] -14406.480756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000789 eV
added-field ion interaction 10.268990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55296E-03 rms(broyden)= 0.55198E-03
rms(prec ) = 0.59754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
10.6820 5.9215 3.3808 2.1710 2.1710 2.4732 2.0279 1.6274 1.6274 1.3132
0.6988 0.6988 0.9519 0.8175 0.8175 0.7752 0.7752 0.6489 0.6489 0.5163
0.4849 0.1004 0.4436 0.3723 0.1660 0.1700 0.1753 0.1821 0.3399 0.3188
0.3188 0.2923 0.2923 0.2946 0.2771 0.2771 0.2704 0.2437 0.2437 0.2336
0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92042659
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.13625200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93087898
PAW double counting = 61645.40329535 -60024.55462033
entropy T*S EENTRO = 0.00141788
eigenvalues EBANDS = -2623.46138587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76006806 eV
energy without entropy = -416.76148594 energy(sigma->0) = -416.76054069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.2178248E-03 (-0.2682671E-06)
number of electron 674.0000009 magnetization 0.0013426
augmentation part 200.1793436 magnetization -0.0004602
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.163592 electrons x Angstroem
Tr[quadrupol] -14406.445418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction 9.252557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61815E-03 rms(broyden)= 0.61731E-03
rms(prec ) = 0.67810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
10.7165 6.4377 3.5939 2.4339 1.9694 1.9694 2.0310 1.6276 1.6276 1.4935
1.1725 0.8057 0.8057 0.8190 0.8190 0.7885 0.7885 0.6843 0.6843 0.5796
0.0949 0.4661 0.4661 0.4046 0.1661 0.1690 0.1749 0.1823 0.3667 0.3399
0.3204 0.3204 0.2983 0.2983 0.2336 0.2366 0.2439 0.2439 0.2885 0.2616
0.2710 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90399998
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.44501118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93119735
PAW double counting = 61645.36226889 -60024.51326233
entropy T*S EENTRO = 0.00141387
eigenvalues EBANDS = -2622.13706381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76028588 eV
energy without entropy = -416.76169976 energy(sigma->0) = -416.76075718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4565
total energy-change (2. order) :-0.1798870E-03 (-0.2120257E-06)
number of electron 674.0000009 magnetization 0.0031072
augmentation part 200.1793262 magnetization 0.0028567
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.162913 electrons x Angstroem
Tr[quadrupol] -14406.432848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction 8.728128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31282E-03 rms(broyden)= 0.31119E-03
rms(prec ) = 0.35232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
10.7009 7.8125 3.5934 2.6202 1.8249 1.8249 1.9960 1.9960 1.6144 1.6144
1.1252 0.8014 0.8014 0.8766 0.8108 0.8108 0.7683 0.6960 0.6960 0.6143
0.4748 0.4748 0.0940 0.4192 0.3913 0.1661 0.1688 0.1750 0.1824 0.3670
0.3403 0.3158 0.3158 0.2994 0.2994 0.2845 0.2710 0.2710 0.2298 0.2487
0.2436 0.2436 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.37957710
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.68244344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93116634
PAW double counting = 61645.21162877 -60024.36205378
entropy T*S EENTRO = 0.00141654
eigenvalues EBANDS = -2621.37592865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76046577 eV
energy without entropy = -416.76188232 energy(sigma->0) = -416.76093795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3581
total energy-change (2. order) :-0.7983373E-04 (-0.1015206E-06)
number of electron 674.0000009 magnetization 0.0038946
augmentation part 200.1793083 magnetization 0.0032774
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.162755 electrons x Angstroem
Tr[quadrupol] -14406.412717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction 8.234018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27407E-03 rms(broyden)= 0.27222E-03
rms(prec ) = 0.30400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
10.4031 9.1636 3.5940 2.9058 1.7861 1.7861 2.0925 2.0925 1.6111 1.6111
0.8021 0.8021 1.0330 1.0330 0.7922 0.7922 0.7446 0.7446 0.6849 0.6195
0.6195 0.0916 0.4420 0.4420 0.4495 0.3735 0.1662 0.1688 0.1744 0.1808
0.3392 0.3392 0.2141 0.3169 0.3007 0.3007 0.2988 0.2844 0.2718 0.2718
0.2437 0.2437 0.2392 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.88546847
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.78016522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93118896
PAW double counting = 61645.17093894 -60024.32105427
entropy T*S EENTRO = 0.00141407
eigenvalues EBANDS = -2620.78450789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76054560 eV
energy without entropy = -416.76195968 energy(sigma->0) = -416.76101696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) :-0.4835074E-04 (-0.9027195E-07)
number of electron 674.0000009 magnetization -0.0002166
augmentation part 200.1793186 magnetization -0.0010598
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.162628 electrons x Angstroem
Tr[quadrupol] -14406.415030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000774 eV
added-field ion interaction 8.227610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29480E-03 rms(broyden)= 0.29308E-03
rms(prec ) = 0.35885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
10.1066 8.3327 3.5435 2.9866 2.0991 1.9951 1.9951 1.6700 0.8611 0.8611
1.0711 1.0711 0.8458 0.8458 0.7837 0.6472 0.6472 0.6126 0.5193 0.5193
0.0696 0.5533 0.4258 0.3802 0.1658 0.1685 0.1752 0.3577 0.2042 0.3267
0.3110 0.3110 0.2362 0.2362 0.2505 0.2431 0.2740 0.2671 0.2936 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.87906134
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.82840339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93117043
PAW double counting = 61645.14302657 -60024.29308900
entropy T*S EENTRO = 0.00141690
eigenvalues EBANDS = -2620.72994814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76059396 eV
energy without entropy = -416.76201086 energy(sigma->0) = -416.76106626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4026
total energy-change (2. order) :-0.1268699E-04 (-0.1010597E-06)
number of electron 674.0000009 magnetization 0.0010524
augmentation part 200.1793456 magnetization 0.0010686
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.162423 electrons x Angstroem
Tr[quadrupol] -14406.419410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 8.217249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16855E-03 rms(broyden)= 0.16553E-03
rms(prec ) = 0.22886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
10.0101 8.7940 3.4144 3.4144 2.0768 1.9967 1.9967 1.8153 0.8767 0.8767
1.2715 1.0288 0.8705 0.8209 0.8209 0.7269 0.6283 0.6283 0.5388 0.5388
0.0727 0.5351 0.4898 0.4134 0.3782 0.3597 0.1658 0.1683 0.1721 0.2046
0.3253 0.3125 0.3071 0.2934 0.2834 0.2738 0.2671 0.2508 0.2429 0.2361
0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.86870288
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.89947905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93109998
PAW double counting = 61645.09299535 -60024.24314157
entropy T*S EENTRO = 0.00141587
eigenvalues EBANDS = -2620.64837142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76060664 eV
energy without entropy = -416.76202251 energy(sigma->0) = -416.76107860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3127
total energy-change (2. order) :-0.2405390E-04 (-0.5150865E-07)
number of electron 674.0000009 magnetization 0.0003972
augmentation part 200.1793557 magnetization 0.0001318
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.162280 electrons x Angstroem
Tr[quadrupol] -14406.423896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction 8.210013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97764E-04 rms(broyden)= 0.92456E-04
rms(prec ) = 0.11897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
10.0771 8.7843 3.7874 3.4073 2.3549 2.0216 2.0216 1.8402 1.4007 0.8617
0.8617 0.9896 0.9031 0.9031 0.8396 0.7703 0.6374 0.6374 0.5551 0.5551
0.0731 0.5825 0.5278 0.4171 0.1658 0.1717 0.1683 0.3824 0.3665 0.3579
0.2045 0.3256 0.3098 0.3098 0.2914 0.2315 0.2359 0.2429 0.2504 0.2750
0.2667 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.86146811
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401487.98460664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93116875
PAW double counting = 61645.08734936 -60024.23756150
entropy T*S EENTRO = 0.00141675
eigenvalues EBANDS = -2620.55603687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76063070 eV
energy without entropy = -416.76204744 energy(sigma->0) = -416.76110295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2830
total energy-change (2. order) :-0.9218464E-05 (-0.2953642E-07)
number of electron 674.0000009 magnetization 0.0003972
augmentation part 200.1793557 magnetization 0.0001318
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.162170 electrons x Angstroem
Tr[quadrupol] -14406.427128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000769 eV
added-field ion interaction 8.204421 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85587689
Ewald energy TEWEN = 351652.18553802
-Hartree energ DENC = -401488.04064894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93119978
PAW double counting = 61645.08901746 -60024.23934190
entropy T*S EENTRO = 0.00141748
eigenvalues EBANDS = -2620.49433202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76063992 eV
energy without entropy = -416.76205739 energy(sigma->0) = -416.76111241
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9924 2 -73.9910 3 -73.9947 4 -73.9878 5 -73.9884
6 -73.9727 7 -73.9900 8 -73.9866 9 -73.9793 10 -73.9868
11 -73.9913 12 -73.9902 13 -73.9774 14 -73.9879 15 -73.9868
16 -73.9737 17 -74.5103 18 -74.4994 19 -74.5093 20 -74.4938
21 -74.5052 22 -74.4962 23 -74.4977 24 -74.4853 25 -74.5050
26 -74.5078 27 -74.4952 28 -74.4881 29 -74.5193 30 -74.5152
31 -74.4816 32 -74.5146 33 -74.4902 34 -74.4683 35 -74.5269
36 -74.4944 37 -74.4853 38 -74.4928 39 -74.4913 40 -74.4918
41 -74.4885 42 -74.4933 43 -74.4894 44 -74.4898 45 -74.4842
46 -74.4955 47 -74.4927 48 -74.4854 49 -74.0206 50 -73.9564
51 -74.1968 52 -73.9638 53 -73.9498 54 -73.9826 55 -73.9613
56 -73.9966 57 -73.9601 58 -73.9626 59 -73.9789 60 -73.9867
61 -73.9933 62 -73.9725 63 -74.0009 64 -73.9922 65 -42.2730
66 -40.8546 67 -40.0695 68 -40.6482 69 -78.2097 70 -77.0858
71 -75.3721 72 -76.2654 73 -94.3919
E-fermi : -0.3207 XC(G=0): -5.1653 alpha+bet : -5.3716
Fermi energy: -0.3207067201
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2258 1.00000
2 -22.2855 1.00000
3 -21.5097 1.00000
4 -19.7234 1.00000
5 -10.9167 1.00000
6 -10.3895 1.00000
7 -9.9398 1.00000
8 -9.2781 1.00000
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10 -8.1160 1.00000
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14 -8.0964 1.00000
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25 -7.0232 1.00000
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300 -1.0506 1.00000
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305 -0.8560 1.00000
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318 -0.4877 1.00001
319 -0.4572 1.00039
320 -0.4518 1.00066
321 -0.4499 1.00079
322 -0.3491 0.90503
323 -0.3399 0.79991
324 -0.2944 0.11552
325 -0.2913 0.08584
326 -0.2825 0.01978
327 -0.2803 0.00807
328 -0.2784 -0.00089
329 -0.2772 -0.00605
330 -0.2746 -0.01498
331 -0.2723 -0.02156
332 -0.2719 -0.02251
333 -0.2706 -0.02540
334 -0.2671 -0.03105
335 -0.2527 -0.03314
336 -0.2304 -0.01417
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350 -0.0169 -0.00000
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354 0.2521 -0.00000
355 0.2549 -0.00000
356 0.2606 -0.00000
357 0.2804 -0.00000
358 0.2811 -0.00000
359 0.2864 -0.00000
360 0.3708 -0.00000
361 0.6130 -0.00000
362 0.6228 -0.00000
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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) -37.70603
E6 (eV) : -19.9299
E8 (eV) : -17.7761
% 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 387255.47573386455.59576************ -326.64666 192.18074 182.95729
Hartree397412.72602396740.78421************ -167.47036 127.32464 188.40349
E(xc) -2990.98811 -2991.57250 -3010.44776 -0.57924 0.23757 -0.07593
Local ************************802542.00512 464.05152 -308.59924 -375.10860
n-local 308.59453 309.36487 245.00661 -1.11556 0.02632 -1.22818
augment 3335.80527 3336.89097 3450.50187 1.34019 -1.19667 0.32284
Kinetic 9854.38644 9855.57616 10176.02198 28.51456 -9.55387 6.32784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67368 -39.59878 -26.64914 0.01274 -0.00936 -0.03575
-------------------------------------------------------------------------------------
Total -69.41793 -62.51190 5.59967 -1.89282 0.41012 1.56300
in kB -35.96244 -32.38473 2.90095 -0.98059 0.21247 0.80973
external pressure = -21.82 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
-----------------------------------------------------------------------------------------------
-.478E+00 -.312E-01 0.287E+04 0.482E+00 0.380E-01 -.287E+04 -.101E-01 0.422E-03 -.108E+01 -.357E-03 -.154E-03 -.843E-03
-.152E+00 -.310E+00 0.287E+04 0.147E+00 0.317E+00 -.287E+04 0.552E-02 -.121E-01 -.108E+01 -.217E-03 0.969E-04 -.787E-03
-.323E+00 -.494E+00 0.287E+04 0.317E+00 0.494E+00 -.287E+04 0.956E-02 0.710E-02 -.108E+01 -.453E-03 -.471E-03 -.670E-03
-.755E-01 -.468E+00 0.287E+04 0.762E-01 0.487E+00 -.287E+04 -.276E-02 -.147E-01 -.113E+01 0.278E-03 -.383E-03 -.103E-02
-.494E+00 0.923E-03 0.287E+04 0.487E+00 -.270E-01 -.287E+04 0.740E-02 0.225E-01 -.108E+01 0.190E-03 -.227E-04 -.120E-02
-.113E+01 -.321E+00 0.287E+04 0.108E+01 0.303E+00 -.287E+04 0.499E-01 0.211E-01 -.112E+01 -.316E-04 0.160E-03 -.114E-02
-.726E+00 0.326E-01 0.287E+04 0.730E+00 -.447E-01 -.287E+04 -.269E-02 0.101E-01 -.112E+01 -.717E-03 0.161E-03 -.667E-03
0.103E-02 -.250E+00 0.287E+04 -.217E-01 0.267E+00 -.287E+04 0.171E-01 -.747E-02 -.109E+01 0.385E-03 0.809E-04 -.119E-02
0.801E-01 0.466E+00 0.287E+04 -.787E-01 -.426E+00 -.287E+04 -.364E-02 -.333E-01 -.112E+01 0.906E-04 -.133E-03 -.106E-02
0.418E+00 0.476E+00 0.287E+04 -.410E+00 -.441E+00 -.287E+04 -.131E-01 -.289E-01 -.110E+01 0.373E-03 -.364E-03 -.122E-02
0.122E+00 0.246E+00 0.287E+04 -.124E+00 -.239E+00 -.287E+04 0.346E-03 -.612E-02 -.113E+01 -.151E-03 0.353E-03 -.767E-03
0.367E+00 -.790E-01 0.287E+04 -.383E+00 0.985E-01 -.287E+04 0.175E-01 -.142E-01 -.111E+01 0.438E-03 -.689E-03 -.113E-02
0.346E+00 0.193E+00 0.287E+04 -.309E+00 -.212E+00 -.287E+04 -.339E-01 0.170E-01 -.112E+01 -.508E-03 0.643E-03 -.675E-03
0.433E+00 0.127E+00 0.287E+04 -.429E+00 -.142E+00 -.287E+04 -.340E-02 0.154E-01 -.109E+01 -.150E-03 0.104E-03 -.745E-03
0.749E+00 0.304E+00 0.287E+04 -.719E+00 -.309E+00 -.287E+04 -.313E-01 0.197E-02 -.109E+01 0.155E-03 0.655E-03 -.864E-03
0.787E+00 0.247E+00 0.287E+04 -.796E+00 -.245E+00 -.287E+04 0.383E-02 -.950E-03 -.104E+01 0.676E-03 -.373E-04 -.139E-02
0.649E+00 -.942E+00 0.106E+04 -.652E+00 0.924E+00 -.106E+04 0.198E-02 0.304E-02 -.358E+00 -.309E-03 0.403E-03 -.130E-02
-.177E+01 0.769E-01 0.106E+04 0.180E+01 -.748E-01 -.106E+04 -.176E-01 -.102E-01 -.341E+00 -.936E-03 0.335E-04 -.132E-02
-.196E+01 -.198E+01 0.106E+04 0.195E+01 0.199E+01 -.106E+04 0.101E-01 -.143E-01 -.337E+00 -.433E-03 -.305E-03 -.122E-02
0.369E+01 0.594E+00 0.106E+04 -.369E+01 -.602E+00 -.106E+04 0.107E-01 -.114E-01 -.285E+00 0.111E-03 0.278E-04 -.204E-02
0.964E-01 0.173E+01 0.106E+04 -.127E+00 -.171E+01 -.106E+04 0.237E-01 -.219E-01 -.348E+00 0.289E-03 0.260E-03 -.122E-02
0.323E+01 0.348E+01 0.106E+04 -.323E+01 -.346E+01 -.106E+04 -.804E-03 -.656E-02 -.286E+00 0.754E-03 -.205E-03 -.196E-02
0.258E+00 -.794E+00 0.106E+04 -.245E+00 0.840E+00 -.106E+04 -.477E-02 -.389E-01 -.341E+00 0.250E-03 -.445E-03 -.155E-02
-.306E+00 0.851E+00 0.105E+04 0.411E+00 -.789E+00 -.105E+04 -.534E-01 -.404E-01 -.392E+00 -.228E-03 -.638E-04 -.156E-02
-.284E+01 -.492E+00 0.106E+04 0.283E+01 0.523E+00 -.106E+04 0.917E-02 -.357E-01 -.352E+00 -.243E-03 -.196E-03 -.124E-02
-.832E+00 -.382E+01 0.106E+04 0.839E+00 0.380E+01 -.106E+04 -.324E-02 0.806E-02 -.366E+00 0.567E-03 -.615E-03 -.152E-02
0.981E+00 -.429E+00 0.106E+04 -.100E+01 0.420E+00 -.106E+04 0.108E-01 -.404E-02 -.302E+00 0.107E-02 -.260E-03 -.192E-02
0.206E+01 -.252E+01 0.106E+04 -.207E+01 0.248E+01 -.106E+04 0.190E-02 0.136E-01 -.353E+00 0.175E-03 0.300E-04 -.157E-02
-.291E+01 0.213E+01 0.106E+04 0.290E+01 -.212E+01 -.106E+04 0.126E-01 -.195E-01 -.385E+00 -.877E-03 0.537E-03 -.101E-02
-.101E-01 0.127E+01 0.106E+04 0.883E-03 -.125E+01 -.106E+04 0.956E-02 -.178E-01 -.362E+00 -.558E-03 0.571E-03 -.872E-03
-.135E+00 0.372E+01 0.106E+04 0.673E-01 -.369E+01 -.106E+04 0.409E-01 -.232E-01 -.369E+00 0.355E-03 0.258E-03 -.124E-02
-.437E+00 -.159E+01 0.106E+04 0.459E+00 0.160E+01 -.106E+04 -.130E-01 -.596E-02 -.355E+00 0.182E-04 -.381E-04 -.130E-02
0.512E+01 0.155E+02 -.755E+03 -.526E+01 -.154E+02 0.755E+03 0.145E+00 -.912E-01 0.205E+00 0.145E-02 -.287E-03 -.150E-02
0.136E+02 -.929E+01 -.762E+03 -.136E+02 0.925E+01 0.762E+03 -.230E-01 0.709E-01 0.281E+00 0.737E-03 0.315E-03 -.140E-02
0.154E+02 0.102E+02 -.785E+03 -.151E+02 -.100E+02 0.785E+03 -.249E+00 -.150E+00 0.121E+00 -.110E-03 -.363E-03 -.145E-02
0.562E+01 -.382E+01 -.774E+03 -.561E+01 0.381E+01 0.774E+03 -.173E-01 0.678E-02 0.451E+00 -.778E-03 0.330E-03 -.136E-02
-.366E+00 0.145E+02 -.772E+03 0.408E+00 -.144E+02 0.772E+03 -.446E-01 -.216E-01 0.524E+00 0.493E-03 0.332E-03 -.104E-02
-.113E+01 -.227E+01 -.783E+03 0.113E+01 0.227E+01 0.783E+03 -.418E-02 0.346E-02 0.479E+00 0.453E-04 0.296E-03 -.119E-02
0.461E+01 0.984E+01 -.777E+03 -.461E+01 -.986E+01 0.776E+03 -.940E-03 0.833E-02 0.464E+00 0.623E-03 -.395E-03 -.140E-02
0.614E+01 -.625E+01 -.776E+03 -.611E+01 0.626E+01 0.775E+03 -.359E-01 0.352E-02 0.515E+00 -.297E-03 0.101E-02 -.963E-03
-.128E+02 -.794E+01 -.769E+03 0.128E+02 0.794E+01 0.769E+03 0.239E-01 -.273E-03 0.476E+00 -.801E-03 -.416E-03 -.130E-02
-.128E+02 0.114E+02 -.749E+03 0.128E+02 -.114E+02 0.749E+03 -.467E-02 0.383E-01 0.538E+00 -.140E-03 0.194E-04 -.114E-02
-.644E+01 -.123E+02 -.744E+03 0.643E+01 0.123E+02 0.744E+03 0.341E-01 -.980E-02 0.361E+00 0.842E-03 -.410E-03 -.136E-02
-.661E+01 0.502E+01 -.773E+03 0.662E+01 -.505E+01 0.773E+03 0.145E-02 0.349E-01 0.535E+00 -.119E-02 -.764E-04 -.964E-03
-.620E+01 -.115E+02 -.777E+03 0.620E+01 0.115E+02 0.776E+03 -.187E-02 0.297E-01 0.476E+00 0.185E-04 -.602E-03 -.132E-02
-.111E+00 -.309E+00 -.780E+03 0.727E-01 0.324E+00 0.780E+03 0.480E-01 -.110E-01 0.519E+00 -.342E-03 -.243E-03 -.940E-03
0.110E+01 -.165E+02 -.768E+03 -.115E+01 0.165E+02 0.768E+03 0.483E-01 0.158E-01 0.513E+00 0.232E-03 -.157E-05 -.897E-03
-.429E+01 0.450E+01 -.783E+03 0.429E+01 -.450E+01 0.783E+03 0.657E-02 -.282E-02 0.417E+00 -.777E-03 0.490E-03 -.585E-03
-.221E+02 0.365E+02 -.241E+04 0.225E+02 -.367E+02 0.241E+04 -.475E+00 0.230E+00 0.128E+01 0.977E-03 -.288E-03 -.114E-02
0.166E+02 0.761E+02 -.257E+04 -.165E+02 -.763E+02 0.257E+04 -.132E+00 0.286E+00 0.994E+00 0.115E-02 -.411E-03 -.780E-03
0.752E+02 0.495E+02 -.246E+04 -.756E+02 -.501E+02 0.246E+04 0.375E+00 0.654E+00 0.255E+01 0.710E-03 -.144E-03 -.483E-03
-.276E+02 0.632E+02 -.259E+04 0.276E+02 -.632E+02 0.259E+04 0.162E-02 0.903E-03 0.673E+00 0.920E-04 0.118E-04 -.950E-03
0.149E+02 -.906E+02 -.251E+04 -.147E+02 0.912E+02 0.251E+04 -.228E+00 -.544E+00 0.911E+00 0.691E-03 0.380E-03 -.666E-03
0.674E+01 -.241E+02 -.262E+04 -.677E+01 0.242E+02 0.262E+04 0.385E-01 -.198E-01 0.932E+00 -.266E-03 0.759E-03 -.513E-03
0.495E+02 -.445E+02 -.258E+04 -.497E+02 0.448E+02 0.258E+04 0.184E+00 -.246E+00 0.831E+00 -.119E-03 0.105E-02 -.435E-03
0.472E+01 0.939E+01 -.263E+04 -.473E+01 -.941E+01 0.263E+04 0.996E-02 0.283E-01 0.965E+00 0.304E-03 0.708E-03 -.728E-03
0.249E+02 0.320E+02 -.262E+04 -.250E+02 -.323E+02 0.261E+04 0.144E+00 0.289E+00 0.113E+01 -.350E-03 -.615E-03 -.357E-03
0.227E+02 0.122E+02 -.260E+04 -.231E+02 -.122E+02 0.260E+04 0.317E+00 0.662E-02 0.113E+01 -.111E-02 -.327E-03 -.420E-03
-.152E+02 0.181E+02 -.263E+04 0.152E+02 -.181E+02 0.263E+04 0.387E-02 0.642E-03 0.988E+00 -.892E-03 -.113E-03 -.553E-03
-.676E+02 0.149E+02 -.256E+04 0.677E+02 -.149E+02 0.256E+04 -.409E-01 0.513E-02 0.777E+00 -.611E-03 -.417E-03 -.951E-03
-.762E+01 -.784E+01 -.263E+04 0.762E+01 0.778E+01 0.263E+04 -.266E-02 0.605E-01 0.994E+00 0.238E-03 -.258E-03 -.611E-03
-.497E+02 -.714E+02 -.255E+04 0.496E+02 0.713E+02 0.255E+04 0.152E-01 0.113E+00 0.260E+00 0.992E-05 -.402E-03 -.999E-03
-.390E+01 -.419E+02 -.262E+04 0.394E+01 0.419E+02 0.262E+04 -.459E-01 0.227E-01 0.966E+00 -.279E-03 -.820E-04 -.546E-03
-.186E+02 -.248E+02 -.262E+04 0.185E+02 0.248E+02 0.262E+04 0.353E-01 0.834E-02 0.998E+00 -.594E-03 0.160E-03 -.618E-03
-.480E+02 0.971E+02 -.270E+03 0.545E+02 -.108E+03 0.267E+03 -.464E+01 0.881E+01 0.155E+01 0.193E-04 -.199E-04 -.128E-04
-.419E+02 -.725E+02 -.258E+03 0.446E+02 0.769E+02 0.255E+03 -.275E+01 -.550E+01 0.310E+01 0.193E-04 -.109E-04 -.864E-05
-.369E+02 0.106E+02 -.316E+03 0.437E+02 -.116E+02 0.317E+03 -.717E+01 0.736E+00 -.199E+01 0.757E-04 -.436E-05 0.599E-04
0.391E+02 -.869E+02 -.325E+03 -.414E+02 0.950E+02 0.327E+03 0.199E+01 -.790E+01 -.181E+01 0.429E-05 0.619E-04 0.773E-04
0.282E+01 0.215E+02 -.166E+04 -.339E+02 -.113E+02 0.168E+04 0.287E+02 -.687E+01 -.174E+02 0.105E-03 -.810E-04 0.551E-04
0.156E+03 0.432E+02 -.185E+04 -.181E+03 -.758E+02 0.185E+04 0.251E+02 0.323E+02 0.793E+01 0.136E-03 0.415E-04 0.615E-03
-.311E+03 0.421E+02 -.153E+04 0.350E+03 -.455E+02 0.152E+04 -.419E+02 0.422E+01 0.705E+01 -.469E-04 -.533E-04 0.395E-03
0.158E+03 -.247E+03 -.153E+04 -.187E+03 0.289E+03 0.154E+04 0.288E+02 -.408E+02 -.949E+01 -.109E-04 -.195E-04 0.507E-03
0.410E+02 0.190E+03 -.158E+04 -.469E+02 -.200E+03 0.159E+04 0.962E+01 0.813E+01 -.514E+01 -.432E-05 -.491E-04 0.418E-03
-----------------------------------------------------------------------------------------------
-.379E+02 0.622E+01 0.161E+02 -.625E-12 -.284E-12 -.182E-11 0.379E+02 -.622E+01 -.161E+02 0.253E-03 -.126E-03 -.657E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05316 6.38691 0.00965 -0.006412 0.007009 -0.093754
9.66751 8.78654 0.00921 -0.000347 -0.005599 -0.101549
8.28202 6.38672 0.00994 0.003002 0.006630 -0.088106
6.89597 8.78729 0.00804 -0.001756 0.003536 -0.111487
12.43890 3.98567 0.01000 0.000804 -0.003661 -0.078328
11.05293 1.58555 0.00815 -0.001565 0.003104 -0.102787
9.66762 3.98591 0.00834 0.000306 -0.001801 -0.107687
2.73777 1.58570 0.00978 -0.003287 0.008915 -0.081291
15.21091 8.78778 0.00908 -0.002133 0.006529 -0.098169
13.82490 6.38717 0.00982 -0.005258 0.005247 -0.084571
12.43921 8.78696 0.00861 -0.001839 0.001628 -0.103810
5.51004 6.38696 0.01013 0.001441 0.004667 -0.080007
8.28238 1.58518 0.00855 0.003248 -0.001925 -0.102002
6.89637 3.98596 0.01015 0.000750 0.000496 -0.080420
5.51035 1.58534 0.00997 -0.000654 -0.001841 -0.082132
4.12406 3.98607 0.00900 -0.004131 0.000593 -0.092583
12.43900 7.18522 2.29222 -0.000702 -0.014290 0.031896
11.05413 4.78612 2.29144 0.010614 -0.008067 0.023436
9.66761 7.18599 2.29416 0.000475 -0.006770 0.056832
13.82779 4.78468 2.29689 0.014413 -0.019039 0.073582
11.05249 9.58638 2.29192 -0.006545 -0.003656 0.030938
4.12383 2.38801 2.29609 0.000915 0.016008 0.080459
8.28267 9.58698 2.29096 0.008352 0.006873 0.013232
12.44371 2.38788 2.29607 0.051073 0.022289 0.081464
8.28144 4.78675 2.29200 -0.002980 -0.004963 0.030139
6.89615 7.18622 2.29230 0.003926 -0.007379 0.040629
5.50784 4.78500 2.29621 -0.009037 -0.013325 0.051566
15.21116 7.18308 2.29305 -0.001282 -0.025916 0.026180
9.66855 2.38470 2.29158 0.008101 -0.002405 0.035079
13.82560 9.58712 2.29201 -0.000239 -0.000092 0.031152
6.89283 2.38688 2.29338 -0.026829 0.009694 0.036095
16.59719 9.58677 2.29132 0.008650 0.003227 0.022988
5.50350 3.18269 4.55540 0.003890 0.000136 0.057256
4.12659 5.57791 4.55703 -0.001318 0.030157 0.005341
2.75188 3.18642 4.56900 0.040007 0.011867 0.140693
12.43876 5.57999 4.54369 -0.008037 -0.005781 0.062653
6.90050 0.78152 4.54022 -0.001615 0.004894 0.072956
11.05607 7.98079 4.54282 0.002122 0.006309 0.056040
4.12468 0.77707 4.54267 -0.001783 -0.004286 0.068766
13.82849 7.98235 4.53845 0.002170 0.014375 0.048827
9.66804 5.57758 4.54551 -0.002966 -0.004217 0.071437
8.28601 3.17643 4.53594 -0.006856 -0.007485 0.059345
6.89814 5.58307 4.54524 0.020434 -0.005428 0.034088
11.05623 3.17798 4.54016 0.007630 0.000684 0.061891
8.28128 7.98087 4.54355 -0.005634 0.005201 0.056662
1.35119 0.78149 4.53872 0.009600 0.003922 0.066685
5.50829 7.98306 4.53956 0.001015 0.026033 0.021990
9.66923 0.78059 4.54684 0.000777 0.001324 0.057876
6.92089 3.96766 6.81670 -0.049323 0.011513 -0.205615
5.51780 1.55358 6.83710 -0.007122 0.028436 0.018739
4.12257 3.97162 6.88814 0.012183 0.128039 0.017646
8.28715 1.56991 6.85532 0.006388 -0.006757 -0.020234
5.52346 6.39525 6.83390 0.041341 0.053076 -0.119512
15.21121 8.77845 6.84413 0.011071 -0.004176 0.009803
13.81216 6.38793 6.83394 0.005423 0.021164 -0.050886
12.44146 8.77287 6.84355 0.003133 0.010537 -0.008795
2.73281 1.55524 6.83918 0.011805 0.014318 0.028943
12.42373 3.97383 6.84144 0.006095 0.005626 0.014809
11.05458 1.57185 6.84613 -0.007344 0.004110 -0.008595
9.67458 3.97223 6.85121 0.012019 0.011262 -0.023798
9.66987 8.76803 6.84463 -0.009071 -0.001318 -0.011253
8.29063 6.37469 6.85960 -0.009794 -0.001658 0.058399
6.89959 8.77416 6.84261 -0.002591 -0.008255 -0.004629
11.05217 6.37429 6.84707 -0.015905 -0.002537 -0.011959
7.54787 3.51984 9.50205 1.866113 -2.322519 -1.001497
7.53966 5.11688 9.18452 -0.108946 -1.159426 0.312534
5.36199 4.39276 9.40213 -0.314416 -0.196156 -0.360922
4.18767 5.39465 9.34549 -0.315352 0.183178 -0.162283
7.10483 4.31848 9.65689 -2.309904 3.332213 -1.369925
4.39949 4.46622 9.13772 0.299361 -0.317136 0.549353
8.73585 4.24353 11.46309 -3.061559 0.846810 1.446031
6.45843 5.50999 11.94709 0.068570 1.402193 0.153107
7.21364 4.31509 11.71931 3.767316 -2.095958 0.631046
-----------------------------------------------------------------------------------
total drift: 0.000621 0.000334 -0.001423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4666740567 eV
energy without entropy= -454.4680915336 energy(sigma->0) = -454.46714655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.376 0.215 7.203 7.794
5 0.376 0.215 7.203 7.793
6 0.376 0.215 7.205 7.795
7 0.376 0.215 7.203 7.794
8 0.375 0.215 7.203 7.794
9 0.376 0.215 7.204 7.795
10 0.375 0.215 7.203 7.794
11 0.376 0.215 7.203 7.794
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.204 7.795
14 0.376 0.215 7.203 7.794
15 0.375 0.215 7.203 7.794
16 0.376 0.215 7.203 7.794
17 0.367 0.276 7.198 7.840
18 0.366 0.275 7.199 7.840
19 0.367 0.275 7.198 7.840
20 0.366 0.274 7.199 7.839
21 0.366 0.275 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.841
24 0.366 0.274 7.200 7.840
25 0.366 0.275 7.198 7.840
26 0.367 0.275 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 0.366 0.276 7.197 7.839
31 0.366 0.275 7.201 7.841
32 0.366 0.276 7.197 7.839
33 0.366 0.274 7.196 7.836
34 0.365 0.273 7.200 7.838
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 7.838
38 0.365 0.273 7.198 7.836
39 0.366 0.274 7.198 7.837
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.838
45 0.365 0.272 7.200 7.837
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.838
49 0.375 0.221 7.219 7.814
50 0.375 0.213 7.208 7.796
51 0.352 0.228 7.179 7.759
52 0.376 0.215 7.204 7.796
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 0.375 0.213 7.207 7.794
59 0.376 0.215 7.202 7.792
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 7.802
63 0.376 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.222 0.708 0.405 2.335
66 1.077 0.565 0.309 1.951
67 1.140 0.673 0.336 2.148
68 1.173 0.629 0.354 2.157
69 0.147 0.649 0.000 0.796
70 0.147 0.639 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 0.678 0.106 1.310
--------------------------------------------------
tot 29.45 21.47 462.36 513.28
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): 6690.675
User time (sec): 5548.526
System time (sec): 1142.149
Elapsed time (sec): 6692.325
Maximum memory used (kb): 218220.
Average memory used (kb): N/A
Minor page faults: 424752
Major page faults: 8
Voluntary context switches: 3478