./iterations/neb1_max1_image04_iter13_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 2024.09.25 18:07:50
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 0.665 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.415 0.915 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.81
4 0.165 0.915 0.999- 6 2.77 2 2.77 12 2.77 8 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.915 0.415 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.915 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.83
7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.165 0.165 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.916 0.999- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.80 17 2.80
20 2.82
11 0.665 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.81 21 2.81
17 2.81
12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.81
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.81
31 2.81
14 0.415 0.415 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80
27 2.81
15 0.415 0.165 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.82
16 0.165 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
18 0.748 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.81
19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
23 2.77 1 2.80 3 2.81 2 2.81
20 0.999 0.498 0.079- 34 2.76 36 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.78 16 2.81 5 2.81 10 2.82
21 0.498 0.998 0.079- 38 2.76 37 2.76 23 2.77 39 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.81
22 0.248 0.249 0.080- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.82
23 0.248 0.999 0.079- 45 2.76 46 2.77 21 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.80 4 2.81
24 0.999 0.249 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.83
25 0.498 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 26 2.77 31 2.77
27 2.78 14 2.80 7 2.80 3 2.80
26 0.248 0.749 0.079- 43 2.75 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.75 20 2.76 22 2.76 31 2.77 34 2.77 28 2.77 33 2.77 25 2.78
26 2.78 16 2.80 14 2.81 12 2.81
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 34 2.78 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.748 0.249 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 2.80 7 2.81 13 2.81
30 0.748 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.81
31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.76 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.75 29 2.77 48 2.77 46 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 40 2.77 28 2.78 43 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 57 2.79 24 2.79 51 2.80
36 0.832 0.582 0.157- 20 2.76 18 2.77 41 2.77 17 2.77 44 2.77 38 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 61 2.80 57 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 19 2.76 36 2.77 25 2.77 43 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 49 2.75 31 2.75 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 27 2.75 26 2.75 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.832 0.331 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.77 26 2.77 43 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.75 44 2.76 23 2.77 39 2.77 47 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 63 2.81 54 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 44 2.77 30 2.77 32 2.77 40 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.67 65 2.68 33 2.74 42 2.75 43 2.76 60 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 51 2.80
33 2.80
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 50 2.80 49 2.80
53 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 0.915 0.235- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.79 46 2.80
39 2.80
58 0.913 0.415 0.236- 60 2.75 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.165 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.415 0.236- 58 2.75 49 2.77 59 2.77 64 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 66 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.507 0.361 0.320- 69 0.99 66 1.57 49 2.68
66 0.417 0.524 0.315- 69 1.00 65 1.57 67 2.36 49 2.67 62 2.78
67 0.252 0.449 0.321- 70 1.01 68 1.57 66 2.36 51 2.71
68 0.090 0.550 0.319- 70 0.98 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.99 66 1.00
70 0.161 0.451 0.317- 68 0.98 67 1.01
71 0.557 0.454 0.405-
72 0.302 0.582 0.418-
73 0.428 0.451 0.414-
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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664514610 0.665444920 0.999674120
0.414741210 0.915217500 0.999609110
0.414698620 0.665480780 0.999597450
0.164571070 0.915493780 0.999417570
0.914691260 0.415294270 0.999959380
0.914555170 0.165450600 0.999616000
0.664782580 0.415236710 0.999519310
0.164631770 0.165497540 0.000016860
0.914404710 0.915602540 0.999440700
0.914465060 0.665421550 0.999742280
0.664634210 0.915320820 0.999525600
0.164543560 0.665474270 0.999584360
0.664878190 0.165185900 0.999572880
0.414745480 0.415214450 0.999602910
0.414696830 0.165194580 0.999886520
0.164581660 0.415230670 0.999900350
0.748174670 0.748343330 0.078871290
0.748297580 0.498652770 0.078869090
0.498235530 0.748525970 0.078968930
0.998746350 0.498253700 0.079483640
0.498008350 0.998473910 0.078902570
0.247879190 0.249181550 0.079616810
0.248345210 0.998776740 0.078798730
0.998967400 0.249273380 0.079399180
0.498254590 0.498582970 0.078565240
0.248153610 0.748788040 0.078575750
0.247912980 0.498413770 0.078957310
0.998275860 0.748137900 0.078692050
0.748480630 0.248540540 0.078828320
0.748023750 0.998843700 0.078777660
0.497437510 0.248797720 0.078869850
0.998011020 0.999191460 0.078608830
0.330356910 0.332060760 0.156857780
0.081749650 0.581651030 0.156793780
0.082628670 0.332676110 0.158097570
0.831512710 0.581583920 0.156631950
0.581630210 0.081994340 0.156394690
0.581904250 0.831715790 0.156424840
0.331664060 0.081376620 0.156703330
0.831714650 0.832185060 0.156117580
0.582092690 0.581185050 0.156362170
0.582306180 0.331064790 0.155908480
0.331733430 0.582439090 0.155833310
0.832462520 0.331329890 0.156408550
0.331320400 0.832154920 0.156225750
0.081540820 0.082334960 0.156432350
0.080866910 0.832862470 0.155760020
0.831778760 0.081994060 0.156479400
0.415896960 0.414634150 0.233107520
0.416097490 0.162987720 0.235536200
0.162986490 0.415392820 0.237836700
0.665486040 0.164408340 0.235823790
0.164635000 0.667642230 0.234410900
0.914858300 0.915393700 0.235486830
0.912733780 0.666963730 0.235239880
0.665120910 0.914809030 0.235586850
0.165310680 0.163077360 0.236041800
0.913052200 0.415001320 0.235959510
0.915027450 0.164624190 0.235763880
0.665456990 0.414728010 0.235516050
0.415382110 0.914311750 0.235673410
0.415620080 0.665224820 0.235607570
0.165251710 0.914926590 0.235383960
0.664682210 0.664987880 0.235726950
0.506853260 0.361380300 0.320286900
0.416617130 0.523620770 0.314854540
0.251876460 0.448568510 0.321366670
0.089813220 0.549907530 0.319053940
0.412820900 0.441107930 0.326629050
0.160958170 0.450737260 0.316642880
0.557103770 0.453803530 0.405437660
0.301583180 0.582298970 0.418242230
0.428336660 0.450633760 0.413683520
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 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 13.205630 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 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)
0.66451461 0.66544492 0.99967412
0.41474121 0.91521750 0.99960911
0.41469862 0.66548078 0.99959745
0.16457107 0.91549378 0.99941757
0.91469126 0.41529427 0.99995938
0.91455517 0.16545060 0.99961600
0.66478258 0.41523671 0.99951931
0.16463177 0.16549754 0.00001686
0.91440471 0.91560254 0.99944070
0.91446506 0.66542155 0.99974228
0.66463421 0.91532082 0.99952560
0.16454356 0.66547427 0.99958436
0.66487819 0.16518590 0.99957288
0.41474548 0.41521445 0.99960291
0.41469683 0.16519458 0.99988652
0.16458166 0.41523067 0.99990035
0.74817467 0.74834333 0.07887129
0.74829758 0.49865277 0.07886909
0.49823553 0.74852597 0.07896893
0.99874635 0.49825370 0.07948364
0.49800835 0.99847391 0.07890257
0.24787919 0.24918155 0.07961681
0.24834521 0.99877674 0.07879873
0.99896740 0.24927338 0.07939918
0.49825459 0.49858297 0.07856524
0.24815361 0.74878804 0.07857575
0.24791298 0.49841377 0.07895731
0.99827586 0.74813790 0.07869205
0.74848063 0.24854054 0.07882832
0.74802375 0.99884370 0.07877766
0.49743751 0.24879772 0.07886985
0.99801102 0.99919146 0.07860883
0.33035691 0.33206076 0.15685778
0.08174965 0.58165103 0.15679378
0.08262867 0.33267611 0.15809757
0.83151271 0.58158392 0.15663195
0.58163021 0.08199434 0.15639469
0.58190425 0.83171579 0.15642484
0.33166406 0.08137662 0.15670333
0.83171465 0.83218506 0.15611758
0.58209269 0.58118505 0.15636217
0.58230618 0.33106479 0.15590848
0.33173343 0.58243909 0.15583331
0.83246252 0.33132989 0.15640855
0.33132040 0.83215492 0.15622575
0.08154082 0.08233496 0.15643235
0.08086691 0.83286247 0.15576002
0.83177876 0.08199406 0.15647940
0.41589696 0.41463415 0.23310752
0.41609749 0.16298772 0.23553620
0.16298649 0.41539282 0.23783670
0.66548604 0.16440834 0.23582379
0.16463500 0.66764223 0.23441090
0.91485830 0.91539370 0.23548683
0.91273378 0.66696373 0.23523988
0.66512091 0.91480903 0.23558685
0.16531068 0.16307736 0.23604180
0.91305220 0.41500132 0.23595951
0.91502745 0.16462419 0.23576388
0.66545699 0.41472801 0.23551605
0.41538211 0.91431175 0.23567341
0.41562008 0.66522482 0.23560757
0.16525171 0.91492659 0.23538396
0.66468221 0.66498788 0.23572695
0.50685326 0.36138030 0.32028690
0.41661713 0.52362077 0.31485454
0.25187646 0.44856851 0.32136667
0.08981322 0.54990753 0.31905394
0.41282090 0.44110793 0.32662905
0.16095817 0.45073726 0.31664288
0.55710377 0.45380353 0.40543766
0.30158318 0.58229897 0.41824223
0.42833666 0.45063376 0.41368352
position of ions in cartesian coordinates (Angst):
11.05626738 6.38929395 29.04294288
9.67165649 8.78749459 29.04105418
8.28678133 6.38963826 29.04071543
6.89957677 8.79014730 29.03548948
12.44325325 3.98746325 29.05123037
11.05674859 1.58858004 29.04125435
9.67222168 3.98691059 29.03844528
2.74268324 1.58903074 0.00048982
15.21351008 8.79119156 29.03616147
13.82731341 6.38906956 29.04492309
12.44276788 8.78848662 29.03862802
5.51330116 6.38957575 29.04033514
8.28713759 1.58603851 29.04000161
6.89996202 3.98669686 29.04087406
5.51345005 1.58612185 29.04911361
4.12651074 3.98685260 29.04951541
12.44334125 7.18524609 2.29140109
11.06055686 4.78783297 2.29133718
9.67330352 7.18699971 2.29423777
13.83504504 4.78400128 2.30919134
11.05635865 9.58688408 2.29230985
4.12953715 2.39252584 2.31306025
8.29004717 9.58979171 2.28929305
12.45728590 2.39340755 2.30673757
8.28796836 4.78716278 2.28250960
6.90212311 7.18951599 2.28281494
5.51151807 4.78553820 2.29390018
15.21504928 7.18327365 2.28619374
9.67610172 2.38637116 2.29015271
13.83030424 9.59043463 2.28868091
6.89423748 2.38884049 2.29135926
16.60381584 9.59377366 2.28377600
5.50339610 3.18829364 4.55709661
4.13070346 5.58474382 4.55523726
2.76026910 3.19420194 4.59311550
12.44287933 5.58409946 4.55053571
6.90300734 0.78727168 4.54364273
11.06208882 7.98574984 4.54451866
4.12823340 0.78134062 4.55260947
13.83431306 7.99025555 4.53559202
9.67537345 5.58026970 4.54269795
8.29121129 3.17873079 4.52951716
6.90661714 5.59231041 4.52733329
11.06613913 3.18127616 4.54404540
8.28632509 7.98996616 4.53873462
1.36045462 0.79054216 4.54473684
5.51349462 7.99675973 4.52520404
9.67637769 0.78726899 4.54610376
6.90951150 3.98112509 6.77233536
5.51674541 1.56493261 6.84289437
4.10972412 3.98840949 6.90972944
8.28956640 1.57857274 6.85124955
5.52633293 6.41039150 6.81020169
15.21738129 8.78918638 6.84146005
13.81666788 6.40387686 6.83428556
12.44532679 8.78357265 6.84436587
2.73679410 1.56579329 6.85758326
12.42345720 3.98465048 6.85519254
11.05740355 1.58064523 6.84950902
9.67687885 3.98202629 6.84230896
9.67374110 8.77879800 6.84688065
8.29557856 6.38718065 6.84496784
6.90397877 8.78470141 6.83847143
11.05559196 6.38490566 6.84843611
7.62272484 3.46980628 9.30510649
7.52165781 5.02756414 9.14728334
5.27914608 4.30694710 9.33647641
4.04413495 5.27995744 9.26928603
7.02216360 4.23531406 9.48936124
4.28316647 4.32777043 9.19923893
8.69219074 4.35721133 11.77894132
6.57156759 5.59096504 12.15094495
7.24699124 4.32677667 12.01850343
--------------------------------------------------------------------------------------------------------
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) : 0.4215186E+04 (-0.2537935E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14403.133320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010434 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177560
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400381.17431131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26555586
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00084194
eigenvalues EBANDS = 2462.57168825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.18613116 eV
energy without entropy = 4215.18697311 energy(sigma->0) = 4215.18641181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4321269E+04 (-0.3927268E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14403.133320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010434 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177560
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400381.17431131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26555586
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00045595
eigenvalues EBANDS = -1858.69777703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.08294811 eV
energy without entropy = -106.08249217 energy(sigma->0) = -106.08279613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3213373E+03 (-0.3004359E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14403.133320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010434 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177560
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400381.17431131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26555586
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01340467
eigenvalues EBANDS = -2180.04895166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.42026212 eV
energy without entropy = -427.43366680 energy(sigma->0) = -427.42473035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8475404E+01 (-0.8377733E+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 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14403.133320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010434 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177560
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400381.17431131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26555586
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01380294
eigenvalues EBANDS = -2188.52475429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89566649 eV
energy without entropy = -435.90946943 energy(sigma->0) = -435.90026747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2809677E+00 (-0.2802632E+00)
number of electron 674.0000008 magnetization 69.8744492
augmentation part 188.3434047 magnetization 53.6345434
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem
Tr[quadrupol] -14403.133320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99442E+01 rms(broyden)= 0.99438E+01
rms(prec ) = 0.10020E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64177560
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400381.17431131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26555586
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01383482
eigenvalues EBANDS = -2188.80575392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.17663423 eV
energy without entropy = -436.19046906 energy(sigma->0) = -436.18124584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4802711E+02 (-0.1098367E+02)
number of electron 674.0000009 magnetization 67.0113651
augmentation part 199.4438277 magnetization 50.6959529
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.766444 electrons x Angstroem
Tr[quadrupol] -14389.791070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017186 eV
added-field ion interaction 34.178190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71601E+01 rms(broyden)= 0.71594E+01
rms(prec ) = 0.76168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.81321456
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399517.86776317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87973309
PAW double counting = 52066.10212569 -50357.96327845
entropy T*S EENTRO = 0.02693339
eigenvalues EBANDS = -2953.17083089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.14952477 eV
energy without entropy = -388.17645816 energy(sigma->0) = -388.15850257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.3548585E+03 (-0.3772901E+02)
number of electron 674.0000008 magnetization 65.3893391
augmentation part 182.8000331 magnetization 46.9338538
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -6.013932 electrons x Angstroem
Tr[quadrupol] -14405.752244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.058084 eV
added-field ion interaction -214.350636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14022E+02 rms(broyden)= 0.14021E+02
rms(prec ) = 0.18680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
1.0983 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1138.24348941
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400422.67112449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.14456016
PAW double counting = 56105.85441412 -54431.73392085
entropy T*S EENTRO = -0.00151722
eigenvalues EBANDS = -2111.87424567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -743.00800352 eV
energy without entropy = -743.00648631 energy(sigma->0) = -743.00749779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.2424351E+03 (-0.1143555E+02)
number of electron 674.0000009 magnetization 62.6136849
augmentation part 196.4456012 magnetization 50.2275237
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.770751 electrons x Angstroem
Tr[quadrupol] -14407.550268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.224594 eV
added-field ion interaction 98.756059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90782E+01 rms(broyden)= 0.90779E+01
rms(prec ) = 0.10447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
1.4294 0.3476 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.18367464
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400110.72107149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43458670
PAW double counting = 58096.95428774 -56447.70096415
entropy T*S EENTRO = -0.01095649
eigenvalues EBANDS = -2470.74275903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.57286107 eV
energy without entropy = -500.56190459 energy(sigma->0) = -500.56920891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.9999856E+02 (-0.6855610E+01)
number of electron 674.0000009 magnetization 60.3808548
augmentation part 201.5338792 magnetization 47.4952069
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.224785 electrons x Angstroem
Tr[quadrupol] -14384.705539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction 9.353215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50720E+01 rms(broyden)= 0.50719E+01
rms(prec ) = 0.64003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.7399 0.5738 0.4033 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00394643
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399475.25121912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57770202
PAW double counting = 60788.67461295 -59168.61681703
entropy T*S EENTRO = 0.01443500
eigenvalues EBANDS = -2892.00730594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.57430467 eV
energy without entropy = -400.58873967 energy(sigma->0) = -400.57911634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.1884265E+00 (-0.4346112E+01)
number of electron 674.0000009 magnetization 58.7591805
augmentation part 200.2794221 magnetization 44.0599872
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.924709 electrons x Angstroem
Tr[quadrupol] -14401.728619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108376 eV
added-field ion interaction -80.086344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48539E+01 rms(broyden)= 0.48533E+01
rms(prec ) = 0.68026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
1.9030 0.6887 0.3560 0.3560 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.45748992
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399947.79998165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79539564
PAW double counting = 61294.04022548 -59667.50764866
entropy T*S EENTRO = -0.02614468
eigenvalues EBANDS = -2336.37555525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.38587820 eV
energy without entropy = -400.35973352 energy(sigma->0) = -400.37716331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.9480564E+01 (-0.2428827E+01)
number of electron 674.0000009 magnetization 56.9272521
augmentation part 199.5559446 magnetization 41.4012870
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.212849 electrons x Angstroem
Tr[quadrupol] -14415.588985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001325 eV
added-field ion interaction -8.856564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46959E+01 rms(broyden)= 0.46957E+01
rms(prec ) = 0.61106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
2.2108 0.7576 0.3962 0.3962 0.1324 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79432003
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400210.07883732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67468635
PAW double counting = 61759.36863777 -60133.91719892
entropy T*S EENTRO = 0.00425385
eigenvalues EBANDS = -2137.78151696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90531418 eV
energy without entropy = -390.90956803 energy(sigma->0) = -390.90673213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) : 0.1512551E+02 (-0.8237358E+00)
number of electron 674.0000009 magnetization 56.0201371
augmentation part 200.5619921 magnetization 40.6128325
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.534869 electrons x Angstroem
Tr[quadrupol] -14406.615452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008369 eV
added-field ion interaction 23.851524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28021E+01 rms(broyden)= 0.28011E+01
rms(prec ) = 0.34941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.0624 0.6699 0.6699 0.3434 0.3434 0.1308 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.49536458
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400004.95781495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91539095
PAW double counting = 62548.77165067 -60933.07337337
entropy T*S EENTRO = -0.00405761
eigenvalues EBANDS = -2348.95730930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.77980802 eV
energy without entropy = -375.77575041 energy(sigma->0) = -375.77845548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10103
total energy-change (2. order) : 0.1770180E+00 (-0.2765593E+00)
number of electron 674.0000009 magnetization 55.4153168
augmentation part 200.8878558 magnetization 39.4787796
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.642648 electrons x Angstroem
Tr[quadrupol] -14402.943646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012082 eV
added-field ion interaction 20.988054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23948E+01 rms(broyden)= 0.23947E+01
rms(prec ) = 0.30886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
2.0689 0.5668 0.5668 0.3841 0.3841 0.3834 0.1314 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.62818173
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399923.91683522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32817216
PAW double counting = 62190.27419977 -60571.41205271
entropy T*S EENTRO = -0.00361746
eigenvalues EBANDS = -2429.53117924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60278997 eV
energy without entropy = -375.59917250 energy(sigma->0) = -375.60158415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10114
total energy-change (2. order) : 0.9399434E+00 (-0.1175281E+00)
number of electron 674.0000009 magnetization 54.1524111
augmentation part 200.9238117 magnetization 38.3620978
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.619446 electrons x Angstroem
Tr[quadrupol] -14400.451073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011226 eV
added-field ion interaction 16.533923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15957E+01 rms(broyden)= 0.15957E+01
rms(prec ) = 0.19281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
2.1156 0.7016 0.7016 0.6167 0.3653 0.3653 0.1311 0.2083 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.17490734
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399877.85935482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62755824
PAW double counting = 62171.82376192 -60552.72849234
entropy T*S EENTRO = -0.01470226
eigenvalues EBANDS = -2468.71686568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66284659 eV
energy without entropy = -374.64814433 energy(sigma->0) = -374.65794584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.2678702E+01 (-0.1115605E+00)
number of electron 674.0000009 magnetization 52.1894016
augmentation part 201.0160203 magnetization 36.2415656
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.614370 electrons x Angstroem
Tr[quadrupol] -14396.382478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011042 eV
added-field ion interaction 14.565396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.12601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.0823 0.8642 0.8642 0.5586 0.5586 0.3518 0.3518 0.1312 0.2182 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.20656300
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399800.13837289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61389148
PAW double counting = 62263.13037571 -60645.10236220
entropy T*S EENTRO = -0.00799491
eigenvalues EBANDS = -2543.07398972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34154851 eV
energy without entropy = -377.33355360 energy(sigma->0) = -377.33888354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.5963609E+01 (-0.1277701E+00)
number of electron 674.0000009 magnetization 49.9029305
augmentation part 200.9532865 magnetization 34.8223015
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.668221 electrons x Angstroem
Tr[quadrupol] -14395.456107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013063 eV
added-field ion interaction 37.772980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15218E+01 rms(broyden)= 0.15218E+01
rms(prec ) = 0.18660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
1.8119 1.0526 1.0526 0.7147 0.7147 0.3433 0.3433 0.3314 0.1312 0.2230
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.41212717
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399779.72553872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51701632
PAW double counting = 62210.72594502 -60591.63784299
entropy T*S EENTRO = -0.01907151
eigenvalues EBANDS = -2590.60813352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30515721 eV
energy without entropy = -383.28608570 energy(sigma->0) = -383.29880004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.3271773E+01 (-0.1336586E+00)
number of electron 674.0000009 magnetization 47.6866578
augmentation part 200.6094408 magnetization 32.2301623
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.652111 electrons x Angstroem
Tr[quadrupol] -14396.171746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012441 eV
added-field ion interaction 27.134091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11229E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.13893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
1.7388 1.7388 0.9240 0.7009 0.7009 0.6022 0.3447 0.3447 0.1312 0.2422
0.2126 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.77386008
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399823.84290678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62262897
PAW double counting = 62047.54646955 -60425.49007704
entropy T*S EENTRO = -0.01050358
eigenvalues EBANDS = -2540.20674260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.57693039 eV
energy without entropy = -386.56642681 energy(sigma->0) = -386.57342920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3902472E+01 (-0.1043745E+00)
number of electron 674.0000009 magnetization 44.7011821
augmentation part 200.3893460 magnetization 29.9940101
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.655235 electrons x Angstroem
Tr[quadrupol] -14396.928062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012560 eV
added-field ion interaction 21.399143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85338E+00 rms(broyden)= 0.85336E+00
rms(prec ) = 0.10146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
1.9587 1.9587 0.9477 0.6867 0.6867 0.7142 0.3510 0.3510 0.3263 0.1312
0.2289 0.2148 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.03879210
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399852.15542760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82462005
PAW double counting = 62032.67456534 -60409.76480247
entropy T*S EENTRO = -0.01036301
eigenvalues EBANDS = -2508.11712781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.47940239 eV
energy without entropy = -390.46903938 energy(sigma->0) = -390.47594806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.4134388E+01 (-0.9310070E-01)
number of electron 674.0000009 magnetization 41.7309649
augmentation part 200.3765376 magnetization 27.8336111
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.702080 electrons x Angstroem
Tr[quadrupol] -14396.890499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014420 eV
added-field ion interaction 20.834282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70424E+00 rms(broyden)= 0.70423E+00
rms(prec ) = 0.82752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
2.1029 2.1029 0.7268 0.7268 0.8825 0.8825 0.5796 0.3508 0.3508 0.3205
0.1312 0.2317 0.2137 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.47207181
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399850.85244619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.86355270
PAW double counting = 62080.13732222 -60457.76918409
entropy T*S EENTRO = -0.01249414
eigenvalues EBANDS = -2509.48295407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.61379074 eV
energy without entropy = -394.60129661 energy(sigma->0) = -394.60962603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.3119440E+01 (-0.8588027E-01)
number of electron 674.0000009 magnetization 37.5071395
augmentation part 200.4333017 magnetization 24.6870399
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.738576 electrons x Angstroem
Tr[quadrupol] -14397.289904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015959 eV
added-field ion interaction 35.139093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68993E+00 rms(broyden)= 0.68992E+00
rms(prec ) = 0.80019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.3863 2.1284 1.0663 1.0663 0.7423 0.7423 0.5573 0.3483 0.3483 0.4280
0.1312 0.2981 0.2273 0.2132 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.77534443
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399841.19810740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70380535
PAW double counting = 62086.24895571 -60464.39959887
entropy T*S EENTRO = -0.01738705
eigenvalues EBANDS = -2533.87658346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.73323028 eV
energy without entropy = -397.71584323 energy(sigma->0) = -397.72743460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.3630397E+01 (-0.1527376E+00)
number of electron 674.0000009 magnetization 34.6873769
augmentation part 200.4516793 magnetization 23.4605743
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.718996 electrons x Angstroem
Tr[quadrupol] -14397.804524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015124 eV
added-field ion interaction 36.352754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65991E+00 rms(broyden)= 0.65991E+00
rms(prec ) = 0.76013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.7893 2.1485 1.2244 1.2244 0.7159 0.7159 0.5980 0.5980 0.3486 0.3486
0.3399 0.1312 0.2609 0.2304 0.2131 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.98984027
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399841.03431495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.23675734
PAW double counting = 62050.15424125 -60428.49267479
entropy T*S EENTRO = -0.01659162
eigenvalues EBANDS = -2536.23122591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.36362740 eV
energy without entropy = -401.34703578 energy(sigma->0) = -401.35809686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.2466576E+01 (-0.7200670E-01)
number of electron 674.0000009 magnetization 29.7167664
augmentation part 200.3331184 magnetization 19.5554942
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.653977 electrons x Angstroem
Tr[quadrupol] -14398.288715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012512 eV
added-field ion interaction 29.162956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64590E+00 rms(broyden)= 0.64589E+00
rms(prec ) = 0.75227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
3.9597 2.2537 1.4096 1.4096 0.7087 0.7087 0.6865 0.6865 0.3493 0.3493
0.3902 0.1312 0.2871 0.2330 0.1831 0.2125 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.80265409
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399854.04975124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.45920872
PAW double counting = 61996.57385785 -60374.58769069
entropy T*S EENTRO = -0.01456613
eigenvalues EBANDS = -2517.04425725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.83020363 eV
energy without entropy = -403.81563751 energy(sigma->0) = -403.82534826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) :-0.3737120E+01 (-0.1612242E+00)
number of electron 674.0000009 magnetization 26.6339206
augmentation part 200.1351678 magnetization 18.5116380
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.467383 electrons x Angstroem
Tr[quadrupol] -14399.828588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006391 eV
added-field ion interaction 18.053124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70955E+00 rms(broyden)= 0.70954E+00
rms(prec ) = 0.86533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
4.6114 2.3426 1.4482 1.4482 0.7099 0.7099 0.6935 0.6935 0.4359 0.3492
0.3492 0.1312 0.2911 0.2911 0.2224 0.2150 0.1833 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.69894260
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399886.09287983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.73172023
PAW double counting = 61877.09126754 -60254.35653310
entropy T*S EENTRO = -0.02452014
eigenvalues EBANDS = -2475.64566211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56732381 eV
energy without entropy = -407.54280366 energy(sigma->0) = -407.55915043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.1663392E+01 (-0.5537007E-01)
number of electron 674.0000009 magnetization 25.1887708
augmentation part 200.0310729 magnetization 18.5958457
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.315370 electrons x Angstroem
Tr[quadrupol] -14401.321851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002910 eV
added-field ion interaction 11.240518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73241E+00 rms(broyden)= 0.73241E+00
rms(prec ) = 0.90187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
4.6040 2.3393 1.4473 1.4473 0.7099 0.7099 0.6937 0.6937 0.4357 0.3492
0.3492 0.1312 0.2914 0.2914 0.2228 0.2148 0.1833 0.1933 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88981806
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399911.26161703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47247205
PAW double counting = 61800.54698697 -60177.46021376
entropy T*S EENTRO = -0.02256166
eigenvalues EBANDS = -2444.42594143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23071580 eV
energy without entropy = -409.20815414 energy(sigma->0) = -409.22319525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.5062047E+00 (-0.1239137E-01)
number of electron 674.0000009 magnetization 24.0122593
augmentation part 200.0036779 magnetization 18.0749470
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.235654 electrons x Angstroem
Tr[quadrupol] -14402.191076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction 8.399264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70308E+00 rms(broyden)= 0.70308E+00
rms(prec ) = 0.86434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
4.6244 2.3452 1.4497 1.4497 0.7087 0.7087 0.6932 0.6932 0.4273 0.3492
0.3492 0.2130 0.2130 0.2866 0.2866 0.1312 0.2244 0.2141 0.1833 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.04984893
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399924.18550887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05692303
PAW double counting = 61764.27271108 -60141.06928152
entropy T*S EENTRO = -0.02049373
eigenvalues EBANDS = -2428.87146045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73692052 eV
energy without entropy = -409.71642679 energy(sigma->0) = -409.73008928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.4339748E+00 (-0.6429645E-02)
number of electron 674.0000009 magnetization 23.3285017
augmentation part 199.9827209 magnetization 17.9544486
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.216469 electrons x Angstroem
Tr[quadrupol] -14403.448783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction 16.757496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66311E+00 rms(broyden)= 0.66311E+00
rms(prec ) = 0.79691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
4.6339 2.3462 1.4506 1.4506 0.7083 0.7083 0.6944 0.6944 0.3740 0.3740
0.4294 0.3492 0.3492 0.2913 0.2913 0.1312 0.2230 0.2150 0.1833 0.1970
0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.40833487
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399934.62839040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63758134
PAW double counting = 61741.48344437 -60118.23294018
entropy T*S EENTRO = -0.01997061
eigenvalues EBANDS = -2426.84929571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17089531 eV
energy without entropy = -410.15092470 energy(sigma->0) = -410.16423844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.3801639E+00 (-0.1962308E-02)
number of electron 674.0000009 magnetization 23.4722148
augmentation part 199.9743700 magnetization 18.4321177
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.211896 electrons x Angstroem
Tr[quadrupol] -14403.986206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001314 eV
added-field ion interaction 20.829072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65267E+00 rms(broyden)= 0.65267E+00
rms(prec ) = 0.77834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
4.6246 2.3415 1.4485 1.4485 0.8937 0.7069 0.7069 0.6897 0.6897 0.4829
0.4829 0.3492 0.3492 0.4110 0.1312 0.2834 0.2834 0.2248 0.2143 0.2005
0.1833 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.47996861
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399939.25051566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26708716
PAW double counting = 61730.55493459 -60107.29608037
entropy T*S EENTRO = -0.01920249
eigenvalues EBANDS = -2426.31759210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55105925 eV
energy without entropy = -410.53185676 energy(sigma->0) = -410.54465842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) : 0.4846661E-02 (-0.2934395E-03)
number of electron 674.0000009 magnetization 24.5936018
augmentation part 199.9741895 magnetization 19.4847507
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.238468 electrons x Angstroem
Tr[quadrupol] -14404.005513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 25.575489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63346E+00 rms(broyden)= 0.63346E+00
rms(prec ) = 0.74715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
4.5830 2.3414 1.6698 1.4429 1.4429 0.7106 0.7106 0.6972 0.6972 0.6121
0.6121 0.3492 0.3492 0.4069 0.2899 0.2899 0.1312 0.2218 0.2218 0.2123
0.1832 0.1717 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.22603462
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399938.72648360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24796809
PAW double counting = 61732.68185854 -60109.42654302
entropy T*S EENTRO = -0.02045216
eigenvalues EBANDS = -2431.55893606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54621259 eV
energy without entropy = -410.52576043 energy(sigma->0) = -410.53939520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) : 0.1386304E+00 (-0.1588697E-02)
number of electron 674.0000009 magnetization 29.8857210
augmentation part 199.9888032 magnetization 24.1769045
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.277340 electrons x Angstroem
Tr[quadrupol] -14403.620017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002250 eV
added-field ion interaction 31.399518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65070E+00 rms(broyden)= 0.65070E+00
rms(prec ) = 0.78102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
6.6338 5.4572 2.4142 1.4518 1.4518 1.0275 1.0275 0.7244 0.7244 0.7006
0.7006 0.5984 0.3491 0.3491 0.3448 0.3448 0.1312 0.2846 0.2482 0.2268
0.2138 0.1834 0.1834 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.04947737
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399931.71376508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41689872
PAW double counting = 61741.69111838 -60118.40413738
entropy T*S EENTRO = -0.02161808
eigenvalues EBANDS = -2444.45589717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40758222 eV
energy without entropy = -410.38596414 energy(sigma->0) = -410.40037619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17070
total energy-change (2. order) : 0.5801349E+00 (-0.3451979E-01)
number of electron 674.0000009 magnetization 34.3818627
augmentation part 200.0361072 magnetization 25.9162363
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.353989 electrons x Angstroem
Tr[quadrupol] -14401.506675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003666 eV
added-field ion interaction 41.133638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88609E+00 rms(broyden)= 0.88608E+00
rms(prec ) = 0.11311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
9.2597 5.5159 2.4361 1.4543 1.4543 1.0661 1.0661 0.7231 0.7231 0.7050
0.7050 0.5967 0.3491 0.3491 0.3432 0.3432 0.1312 0.2754 0.2572 0.2244
0.2244 0.2130 0.1831 0.1831 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.78218212
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399901.84411786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80485772
PAW double counting = 61747.74198751 -60124.26417977
entropy T*S EENTRO = -0.02376770
eigenvalues EBANDS = -2485.05475040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82744737 eV
energy without entropy = -409.80367967 energy(sigma->0) = -409.81952480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15831
total energy-change (2. order) : 0.1356724E+01 (-0.1404356E-01)
number of electron 674.0000009 magnetization 25.1690357
augmentation part 200.0285664 magnetization 15.1368790
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.456942 electrons x Angstroem
Tr[quadrupol] -14400.305232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006108 eV
added-field ion interaction 54.460076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96957E+00 rms(broyden)= 0.96956E+00
rms(prec ) = 0.12253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
6.5346 5.5165 2.3767 1.4576 1.4576 1.0499 1.0499 0.6392 0.7240 0.7240
0.6855 0.6855 0.6462 0.3491 0.3491 0.3471 0.3471 0.1312 0.2795 0.2628
0.2441 0.2279 0.2136 0.1832 0.1832 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.10617753
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399881.99776861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.61957400
PAW double counting = 61775.32338859 -60151.76292269
entropy T*S EENTRO = -0.00916472
eigenvalues EBANDS = -2518.78034874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47072363 eV
energy without entropy = -408.46155891 energy(sigma->0) = -408.46766873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16950
total energy-change (2. order) :-0.2210850E+01 (-0.4905007E-01)
number of electron 674.0000009 magnetization 18.9573687
augmentation part 200.0222211 magnetization 12.6515789
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.107954 electrons x Angstroem
Tr[quadrupol] -14402.512364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction 7.068664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96017E+00 rms(broyden)= 0.96016E+00
rms(prec ) = 0.12080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
7.5134 2.8946 2.8946 2.3753 1.4833 1.4833 1.0668 1.0668 0.7233 0.7233
0.6654 0.6654 0.6400 0.3491 0.3491 0.3630 0.3630 0.1312 0.3204 0.2943
0.2463 0.2277 0.2136 0.2029 0.1831 0.1831 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.72053269
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399931.30269607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96513673
PAW double counting = 61684.05265763 -60060.59645048
entropy T*S EENTRO = -0.01740760
eigenvalues EBANDS = -2421.53368759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68157368 eV
energy without entropy = -410.66416608 energy(sigma->0) = -410.67577115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16724
total energy-change (2. order) :-0.7804870E+00 (-0.2631469E-01)
number of electron 674.0000009 magnetization 5.5425083
augmentation part 199.9649766 magnetization 1.6926702
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.068150 electrons x Angstroem
Tr[quadrupol] -14405.323264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -3.039017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81599E+00 rms(broyden)= 0.81597E+00
rms(prec ) = 0.96669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
9.8821 3.8172 3.8172 2.3335 1.5215 1.5215 1.0780 1.0780 0.7231 0.7231
0.6688 0.6688 0.5071 0.5071 0.3491 0.3491 0.3987 0.3413 0.1312 0.2944
0.2540 0.2518 0.2269 0.2137 0.1832 0.1832 0.1743 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61305728
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399972.18275981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87028561
PAW double counting = 61612.89570805 -59989.31382111
entropy T*S EENTRO = -0.01070586
eigenvalues EBANDS = -2370.36416589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46206071 eV
energy without entropy = -411.45135485 energy(sigma->0) = -411.45849209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17596
total energy-change (2. order) :-0.2418610E+01 (-0.6410122E-01)
number of electron 674.0000009 magnetization 1.0280902
augmentation part 199.8811123 magnetization 0.1837379
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.319842 electrons x Angstroem
Tr[quadrupol] -14411.302935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002993 eV
added-field ion interaction -10.445628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48256E+00 rms(broyden)= 0.48252E+00
rms(prec ) = 0.49395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
12.3102 3.5581 3.5581 2.2587 1.5566 1.5566 0.9781 0.9781 0.7229 0.7229
0.6923 0.6923 0.6241 0.3491 0.3491 0.4146 0.4146 0.3426 0.3426 0.1312
0.2792 0.2609 0.2450 0.2275 0.2137 0.1741 0.1834 0.1834 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20358914
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400051.63762105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31487841
PAW double counting = 61504.24219357 -59880.37248991
entropy T*S EENTRO = 0.00542962
eigenvalues EBANDS = -2283.66699168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88067089 eV
energy without entropy = -413.88610051 energy(sigma->0) = -413.88248076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15630
total energy-change (2. order) :-0.1527813E+01 (-0.1229497E-01)
number of electron 674.0000009 magnetization 2.7510855
augmentation part 199.8808496 magnetization 2.8326337
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.444517 electrons x Angstroem
Tr[quadrupol] -14413.527594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005781 eV
added-field ion interaction -11.864822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50169E+00 rms(broyden)= 0.50168E+00
rms(prec ) = 0.53825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
12.3900 3.3796 3.3796 2.2168 1.5942 1.5942 0.8832 0.8832 0.7219 0.7219
0.6987 0.6987 0.6824 0.5035 0.5035 0.3491 0.3491 0.4194 0.3887 0.3469
0.1312 0.2919 0.2502 0.2502 0.2271 0.2137 0.1832 0.1832 0.1737 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78160692
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400079.14467293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86121013
PAW double counting = 61489.59209422 -59865.90340537
entropy T*S EENTRO = 0.00901720
eigenvalues EBANDS = -2254.63467482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40848363 eV
energy without entropy = -415.41750084 energy(sigma->0) = -415.41148937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12830
total energy-change (2. order) :-0.1212471E+00 (-0.2612503E-02)
number of electron 674.0000009 magnetization 5.4057888
augmentation part 199.8826973 magnetization 5.2311184
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.430602 electrons x Angstroem
Tr[quadrupol] -14412.543472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005424 eV
added-field ion interaction -26.910461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41169E+00 rms(broyden)= 0.41169E+00
rms(prec ) = 0.44671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
13.0755 3.4410 3.4410 2.1407 1.6817 1.6817 0.9819 0.9819 0.9154 0.9154
0.7245 0.7245 0.5809 0.5809 0.6309 0.5668 0.3491 0.3491 0.3642 0.3507
0.1312 0.2960 0.2765 0.2481 0.2137 0.2272 0.2331 0.1832 0.1832 0.1737
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.73632448
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400072.51643840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70500377
PAW double counting = 61521.80944487 -59898.36240267
entropy T*S EENTRO = 0.00734240
eigenvalues EBANDS = -2245.93934619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52973071 eV
energy without entropy = -415.53707312 energy(sigma->0) = -415.53217818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15638
total energy-change (2. order) :-0.7170843E+00 (-0.1329843E-01)
number of electron 674.0000009 magnetization 4.9928851
augmentation part 199.9032694 magnetization 4.3309173
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.435965 electrons x Angstroem
Tr[quadrupol] -14411.671455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005560 eV
added-field ion interaction -35.050166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37436E+00 rms(broyden)= 0.37435E+00
rms(prec ) = 0.41799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
14.5816 3.5195 3.5195 1.9926 1.7670 1.7670 1.0901 1.0901 0.9962 0.9962
0.7240 0.7240 0.5831 0.5831 0.5584 0.5584 0.3491 0.3491 0.3946 0.3453
0.3453 0.1312 0.2887 0.2488 0.2488 0.2272 0.2137 0.1832 0.1832 0.1882
0.1746 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.59648324
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400059.28758705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92532985
PAW double counting = 61589.54227154 -59966.67879507
entropy T*S EENTRO = 0.00657422
eigenvalues EBANDS = -2250.38143273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24681498 eV
energy without entropy = -416.25338921 energy(sigma->0) = -416.24900639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15177
total energy-change (2. order) :-0.1808453E+00 (-0.7911088E-02)
number of electron 674.0000009 magnetization 2.7245864
augmentation part 199.9376368 magnetization 2.0938959
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.541896 electrons x Angstroem
Tr[quadrupol] -14412.608222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008591 eV
added-field ion interaction -27.398535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26524E+00 rms(broyden)= 0.26524E+00
rms(prec ) = 0.29809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
17.1320 3.3201 3.3201 1.9350 1.9350 1.5964 1.1402 1.1402 1.0865 1.0865
0.7235 0.7235 0.6382 0.5921 0.5921 0.5368 0.5368 0.3491 0.3491 0.3665
0.3665 0.1312 0.3105 0.2880 0.2468 0.2468 0.2272 0.2137 0.1832 0.1832
0.1769 0.1734 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.24508353
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400052.20688309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57483394
PAW double counting = 61632.58814170 -60010.27029292
entropy T*S EENTRO = 0.00429607
eigenvalues EBANDS = -2264.39318047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42766024 eV
energy without entropy = -416.43195631 energy(sigma->0) = -416.42909226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13156
total energy-change (2. order) :-0.2757812E+00 (-0.2923066E-02)
number of electron 674.0000009 magnetization 1.1699759
augmentation part 199.9896397 magnetization 0.9974002
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.547199 electrons x Angstroem
Tr[quadrupol] -14413.346692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008760 eV
added-field ion interaction -19.503447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25736E+00 rms(broyden)= 0.25736E+00
rms(prec ) = 0.32347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
20.1137 3.0498 3.0498 2.2426 2.2426 1.3949 1.3949 1.3192 1.0247 1.0247
0.7234 0.7234 0.7144 0.7144 0.6485 0.5236 0.5236 0.4904 0.3491 0.3491
0.3510 0.3510 0.1312 0.2938 0.2886 0.2453 0.2453 0.2271 0.2137 0.1832
0.1832 0.1772 0.1737 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.14000255
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400044.78216768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17465844
PAW double counting = 61637.74196615 -60015.72311292
entropy T*S EENTRO = 0.00554541
eigenvalues EBANDS = -2279.29067445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70344148 eV
energy without entropy = -416.70898689 energy(sigma->0) = -416.70528995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) :-0.1269303E-02 (-0.2244916E-02)
number of electron 674.0000009 magnetization 1.1004071
augmentation part 200.0520211 magnetization 1.2368253
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.519678 electrons x Angstroem
Tr[quadrupol] -14413.335830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007901 eV
added-field ion interaction -15.421494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28559E+00 rms(broyden)= 0.28559E+00
rms(prec ) = 0.38327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
21.0081 3.0063 3.0063 2.3725 2.3725 1.4492 1.4492 1.3832 1.0266 1.0266
0.7240 0.7240 0.7600 0.7600 0.5404 0.5404 0.5757 0.5757 0.3491 0.3491
0.3595 0.3595 0.1312 0.3226 0.2883 0.2622 0.2137 0.2272 0.2477 0.2393
0.1832 0.1832 0.1771 0.1737 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22281470
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400028.41366746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03634191
PAW double counting = 61649.62464529 -60027.91728043
entropy T*S EENTRO = 0.00392102
eigenvalues EBANDS = -2299.29182682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70471078 eV
energy without entropy = -416.70863181 energy(sigma->0) = -416.70601779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11357
total energy-change (2. order) : 0.1079201E+00 (-0.8672343E-03)
number of electron 674.0000009 magnetization 1.4392342
augmentation part 200.0676362 magnetization 1.5647741
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.494509 electrons x Angstroem
Tr[quadrupol] -14412.758581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007154 eV
added-field ion interaction -13.199163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23974E+00 rms(broyden)= 0.23974E+00
rms(prec ) = 0.31918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
21.0671 3.0257 3.0257 2.4298 2.4298 1.4803 1.4803 1.4240 1.0087 1.0087
0.7245 0.7245 0.8110 0.8110 0.5647 0.5647 0.5590 0.5590 0.3491 0.3491
0.4399 0.3532 0.3532 0.1312 0.2918 0.2801 0.2483 0.2483 0.2137 0.2270
0.2352 0.1832 0.1832 0.1771 0.1736 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44589263
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -400011.44807962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03590527
PAW double counting = 61656.81264073 -60035.16989005
entropy T*S EENTRO = 0.00345473
eigenvalues EBANDS = -2318.30705540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59679071 eV
energy without entropy = -416.60024543 energy(sigma->0) = -416.59794228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.1250038E+00 (-0.6353448E-03)
number of electron 674.0000009 magnetization 1.9233655
augmentation part 200.0771224 magnetization 1.9550016
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.469394 electrons x Angstroem
Tr[quadrupol] -14412.045582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006446 eV
added-field ion interaction -12.528829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18911E+00 rms(broyden)= 0.18911E+00
rms(prec ) = 0.24342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
21.0335 3.0395 3.0395 2.4827 2.4827 1.5242 1.5242 1.4700 0.9940 0.9940
0.9319 0.9319 0.7241 0.7241 0.5644 0.5644 0.5616 0.5616 0.5440 0.3491
0.3491 0.3622 0.3622 0.1312 0.3036 0.2832 0.2832 0.2469 0.2421 0.2271
0.2137 0.1832 0.1832 0.1792 0.1737 0.1761 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.11693531
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399994.98400925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83106440
PAW double counting = 61664.19079325 -60042.56832116
entropy T*S EENTRO = 0.00295029
eigenvalues EBANDS = -2335.34154834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72179451 eV
energy without entropy = -416.72474479 energy(sigma->0) = -416.72277794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.1683764E+00 (-0.8166390E-03)
number of electron 674.0000009 magnetization 2.2033259
augmentation part 200.0908267 magnetization 2.1022062
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.427871 electrons x Angstroem
Tr[quadrupol] -14410.552007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005356 eV
added-field ion interaction -22.909955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13781E+00 rms(broyden)= 0.13781E+00
rms(prec ) = 0.16447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
21.1113 3.0239 3.0239 2.5104 2.5104 1.5335 1.5335 1.5135 1.0065 1.0065
0.9893 0.9893 0.7238 0.7238 0.5615 0.5615 0.5494 0.5494 0.4596 0.4596
0.3491 0.3491 0.3679 0.3249 0.3249 0.1312 0.2908 0.2540 0.2467 0.2392
0.2272 0.2137 0.1832 0.1832 0.1773 0.1739 0.1659 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.73689884
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399971.37001624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57141487
PAW double counting = 61673.24264519 -60051.63050082
entropy T*S EENTRO = 0.00218839
eigenvalues EBANDS = -2348.47314217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89017092 eV
energy without entropy = -416.89235931 energy(sigma->0) = -416.89090038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.1587101E+00 (-0.4487984E-03)
number of electron 674.0000009 magnetization 1.7962451
augmentation part 200.1044080 magnetization 1.6103164
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.381252 electrons x Angstroem
Tr[quadrupol] -14410.005602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004252 eV
added-field ion interaction -14.726218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11709E+00 rms(broyden)= 0.11709E+00
rms(prec ) = 0.13385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
21.5702 2.9578 2.9578 2.6152 2.6152 1.7965 1.4640 1.4640 1.1087 1.1087
1.0125 1.0125 0.7236 0.7236 0.6788 0.6788 0.5582 0.5582 0.5761 0.5761
0.3491 0.3491 0.3711 0.3711 0.3326 0.1312 0.2929 0.2807 0.2542 0.2490
0.2137 0.2271 0.2373 0.1832 0.1832 0.1771 0.1737 0.1669 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.92173973
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399951.70399720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34632074
PAW double counting = 61678.50795764 -60056.89726627
entropy T*S EENTRO = 0.00201249
eigenvalues EBANDS = -2376.25598915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04888101 eV
energy without entropy = -417.05089350 energy(sigma->0) = -417.04955184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.1491693E+00 (-0.6186859E-03)
number of electron 674.0000009 magnetization 1.3000822
augmentation part 200.1270110 magnetization 1.1546660
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.308082 electrons x Angstroem
Tr[quadrupol] -14409.115951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002777 eV
added-field ion interaction -10.061578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10436E+00 rms(broyden)= 0.10436E+00
rms(prec ) = 0.12768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
21.9137 2.9348 2.9348 2.8431 2.8431 2.1018 1.5238 1.5238 1.1532 1.1532
1.0236 1.0236 0.7239 0.7239 0.7365 0.7365 0.5680 0.5680 0.5573 0.5573
0.4700 0.3491 0.3491 0.3626 0.3626 0.1312 0.3115 0.2890 0.2890 0.2473
0.2473 0.2137 0.2271 0.2353 0.1832 0.1832 0.1771 0.1737 0.1668 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.58785490
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399927.56032436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11619748
PAW double counting = 61675.75029158 -60054.10830196
entropy T*S EENTRO = 0.00193779
eigenvalues EBANDS = -2405.01604681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19805035 eV
energy without entropy = -417.19998815 energy(sigma->0) = -417.19869628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.6505613E-01 (-0.8470575E-03)
number of electron 674.0000009 magnetization 1.3920146
augmentation part 200.1555138 magnetization 1.2901481
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.222509 electrons x Angstroem
Tr[quadrupol] -14407.794259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001448 eV
added-field ion interaction -6.602966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79236E-01 rms(broyden)= 0.79234E-01
rms(prec ) = 0.97894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
21.8137 2.9312 2.9312 3.0989 3.0989 2.3465 1.5896 1.5896 1.0628 1.0628
1.1472 1.1472 0.7240 0.7240 0.7807 0.7807 0.6119 0.5979 0.5979 0.5661
0.5661 0.3491 0.3491 0.3762 0.3762 0.3334 0.1312 0.3029 0.2849 0.2832
0.2465 0.2465 0.2137 0.2271 0.2350 0.1832 0.1832 0.1771 0.1737 0.1667
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04779545
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399895.11032579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94501795
PAW double counting = 61673.94236084 -60052.27851598
entropy T*S EENTRO = 0.00173136
eigenvalues EBANDS = -2440.84151133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26310648 eV
energy without entropy = -417.26483784 energy(sigma->0) = -417.26368360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.9422730E-01 (-0.8433773E-03)
number of electron 674.0000009 magnetization 1.4737235
augmentation part 200.1756227 magnetization 1.3070687
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.136270 electrons x Angstroem
Tr[quadrupol] -14406.041970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction -4.856976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51103E-01 rms(broyden)= 0.51099E-01
rms(prec ) = 0.52620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
21.7654 3.2794 3.2794 2.9333 2.9333 2.7162 1.5685 1.5685 1.1734 1.1734
1.0732 1.0732 0.7239 0.7239 0.8525 0.8525 0.7423 0.5598 0.5598 0.5878
0.5878 0.4514 0.3491 0.3491 0.3650 0.3650 0.1312 0.3280 0.2967 0.2869
0.2742 0.2461 0.2461 0.2137 0.2271 0.2350 0.1832 0.1832 0.1771 0.1737
0.1667 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79469069
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399857.82096217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75337665
PAW double counting = 61684.95990692 -60063.33742167
entropy T*S EENTRO = 0.00137178
eigenvalues EBANDS = -2479.73863698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35733378 eV
energy without entropy = -417.35870557 energy(sigma->0) = -417.35779104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12396
total energy-change (2. order) :-0.2561563E-01 (-0.1116641E-02)
number of electron 674.0000009 magnetization 0.8594545
augmentation part 200.1955805 magnetization 0.6330467
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.032010 electrons x Angstroem
Tr[quadrupol] -14404.048893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.949888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71319E-01 rms(broyden)= 0.71316E-01
rms(prec ) = 0.87260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
22.1098 5.3651 2.9518 2.9518 2.6830 2.6830 2.2119 1.3366 1.3366 1.2914
1.0197 1.0197 0.7239 0.7239 0.8873 0.8180 0.8180 0.5619 0.5619 0.5832
0.5832 0.5867 0.3491 0.3491 0.4120 0.3574 0.3574 0.1312 0.3089 0.2923
0.2865 0.2638 0.2137 0.2454 0.2454 0.2271 0.2346 0.1832 0.1832 0.1771
0.1737 0.1667 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70229173
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399814.54984961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63308022
PAW double counting = 61703.67670914 -60082.15596223
entropy T*S EENTRO = 0.00106283
eigenvalues EBANDS = -2526.72062250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38294942 eV
energy without entropy = -417.38401225 energy(sigma->0) = -417.38330369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.3034622E-01 (-0.5768141E-03)
number of electron 674.0000009 magnetization 0.4366934
augmentation part 200.2093791 magnetization 0.3145332
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.037480 electrons x Angstroem
Tr[quadrupol] -14402.852148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 2.677777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52064E-01 rms(broyden)= 0.52061E-01
rms(prec ) = 0.61035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
22.4641 6.7239 2.9602 2.9602 2.6582 2.6582 2.2012 1.4142 1.4142 1.4092
1.0144 1.0144 0.7239 0.7239 0.8589 0.8294 0.8294 0.6302 0.6302 0.5652
0.5652 0.5688 0.5688 0.3491 0.3491 0.3694 0.3694 0.3439 0.1312 0.3055
0.2895 0.2895 0.2569 0.2137 0.2455 0.2455 0.2271 0.2345 0.1832 0.1832
0.1771 0.1737 0.1667 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32994555
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399787.88826711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54399271
PAW double counting = 61713.64422837 -60092.21900573
entropy T*S EENTRO = 0.00059623
eigenvalues EBANDS = -2556.85512666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41329563 eV
energy without entropy = -417.41389186 energy(sigma->0) = -417.41349438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.1157532E+00 (-0.3256173E-03)
number of electron 674.0000009 magnetization -0.1333937
augmentation part 200.2123452 magnetization -0.1714647
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.058196 electrons x Angstroem
Tr[quadrupol] -14402.382028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 2.768762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42070E-01 rms(broyden)= 0.42069E-01
rms(prec ) = 0.48241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
22.8270 4.9796 2.8617 2.8617 2.5780 2.5780 1.5639 1.5639 1.1579 0.9949
0.9949 0.8488 0.8488 0.5426 0.5426 0.6260 0.5924 0.5924 0.5408 0.5408
0.3900 0.3688 0.3688 0.1362 0.3376 0.3197 0.3016 0.2886 0.2744 0.2550
0.2219 0.2474 0.2428 0.2345 0.1641 0.1641 0.1679 0.1780 0.1844 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42087221
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399778.00545968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41365800
PAW double counting = 61714.91398526 -60093.51985145
entropy T*S EENTRO = 0.00045717
eigenvalues EBANDS = -2566.78305134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52904883 eV
energy without entropy = -417.52950600 energy(sigma->0) = -417.52920122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12466
total energy-change (2. order) :-0.7809800E-01 (-0.9167387E-03)
number of electron 674.0000009 magnetization 0.1476985
augmentation part 200.1960797 magnetization 0.2544426
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.016572 electrons x Angstroem
Tr[quadrupol] -14403.188624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.689550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29437E-01 rms(broyden)= 0.29433E-01
rms(prec ) = 0.30131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
22.2822 6.0186 2.8751 2.8751 2.8384 2.2630 1.6526 1.6526 1.1902 1.0004
1.0004 0.9405 0.9405 0.5320 0.5320 0.6490 0.6490 0.5694 0.5694 0.4563
0.4563 0.3922 0.3922 0.3839 0.3184 0.3064 0.1552 0.1622 0.1622 0.1674
0.1788 0.1850 0.1850 0.2924 0.2732 0.2732 0.2220 0.2345 0.2490 0.2440
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96265139
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399797.80507247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39308721
PAW double counting = 61704.10519337 -60082.67948689
entropy T*S EENTRO = 0.00100070
eigenvalues EBANDS = -2543.61486115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60714682 eV
energy without entropy = -417.60814752 energy(sigma->0) = -417.60748039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.3962038E-01 (-0.1970746E-03)
number of electron 674.0000009 magnetization 0.1910285
augmentation part 200.1882184 magnetization 0.2261008
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004451 electrons x Angstroem
Tr[quadrupol] -14402.843523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.171907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19376E-01 rms(broyden)= 0.19376E-01
rms(prec ) = 0.20141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
22.0264 7.3374 2.8811 2.8811 2.8532 2.0606 1.6579 1.6579 1.4532 0.9879
0.9879 0.9743 0.9743 0.9068 0.5207 0.5207 0.6321 0.5886 0.5886 0.5083
0.5083 0.3886 0.3886 0.3895 0.3635 0.1603 0.1603 0.1629 0.1673 0.1789
0.1850 0.1850 0.3076 0.3076 0.2927 0.2854 0.2220 0.2665 0.2530 0.2345
0.2425 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48030233
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399792.60493109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36476397
PAW double counting = 61707.36217233 -60085.90880349
entropy T*S EENTRO = 0.00076700
eigenvalues EBANDS = -2549.37137926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64676720 eV
energy without entropy = -417.64753420 energy(sigma->0) = -417.64702287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.4281797E-01 (-0.1458236E-03)
number of electron 674.0000009 magnetization -0.1019461
augmentation part 200.1838215 magnetization -0.0919220
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.000720 electrons x Angstroem
Tr[quadrupol] -14402.634274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.027830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16193E-01 rms(broyden)= 0.16193E-01
rms(prec ) = 0.17240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
22.2634 8.3224 2.8719 2.8719 2.7932 2.1348 2.1348 1.5152 1.5152 0.9959
0.9959 1.0027 1.0027 0.8190 0.5497 0.5497 0.6186 0.6186 0.6357 0.5583
0.5583 0.4071 0.4071 0.3756 0.3756 0.1431 0.3304 0.3304 0.1642 0.1642
0.1675 0.1787 0.1846 0.1846 0.3075 0.2913 0.2806 0.2220 0.2653 0.2343
0.2488 0.2446 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68003970
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399789.24363801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32789608
PAW double counting = 61708.58427269 -60087.10960652
entropy T*S EENTRO = 0.00067634
eigenvalues EBANDS = -2552.95956647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68958518 eV
energy without entropy = -417.69026152 energy(sigma->0) = -417.68981062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.4385863E-01 (-0.1313888E-03)
number of electron 674.0000009 magnetization -0.2069515
augmentation part 200.1867716 magnetization -0.1476561
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.008261 electrons x Angstroem
Tr[quadrupol] -14402.513210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.319102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14917E-01 rms(broyden)= 0.14916E-01
rms(prec ) = 0.16759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
22.3313 9.1016 2.8652 2.8652 2.7876 2.1470 2.1470 1.5595 1.5595 1.0083
1.0083 1.0286 1.0286 0.8085 0.8085 0.5468 0.5468 0.6287 0.6287 0.5766
0.5766 0.5202 0.3684 0.3684 0.3951 0.3769 0.3229 0.3229 0.1606 0.1606
0.1637 0.1671 0.1786 0.1848 0.1848 0.3008 0.2809 0.2906 0.2220 0.2613
0.2344 0.2484 0.2417 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33310623
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399786.04692642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27285804
PAW double counting = 61704.39194402 -60082.90207350
entropy T*S EENTRO = 0.00085681
eigenvalues EBANDS = -2555.81354998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73344381 eV
energy without entropy = -417.73430061 energy(sigma->0) = -417.73372941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.3145478E-01 (-0.5490220E-04)
number of electron 674.0000009 magnetization -0.2863293
augmentation part 200.1895863 magnetization -0.2126560
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.015340 electrons x Angstroem
Tr[quadrupol] -14402.450662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.592509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17364E-01 rms(broyden)= 0.17364E-01
rms(prec ) = 0.20598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
19.1919 7.2907 2.6379 2.6379 2.3931 2.3931 2.0083 1.1536 1.1536 0.9611
0.9611 0.8817 0.8817 0.8439 0.7460 0.6212 0.6212 0.5382 0.5382 0.0766
0.4924 0.4213 0.4213 0.3760 0.3760 0.1645 0.1666 0.1758 0.1758 0.1846
0.2036 0.3107 0.3015 0.2918 0.2895 0.2649 0.2461 0.2431 0.2413 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05969390
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399784.72704151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23548168
PAW double counting = 61702.50242019 -60081.01255916
entropy T*S EENTRO = 0.00089422
eigenvalues EBANDS = -2556.85412891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76489858 eV
energy without entropy = -417.76579280 energy(sigma->0) = -417.76519666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.2384776E-01 (-0.2955556E-04)
number of electron 674.0000009 magnetization -0.1410177
augmentation part 200.1896348 magnetization -0.0571520
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.021928 electrons x Angstroem
Tr[quadrupol] -14402.495506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.846998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17600E-01 rms(broyden)= 0.17600E-01
rms(prec ) = 0.18068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
18.9304 8.1403 2.6827 2.6827 2.4222 2.4222 2.0903 1.3053 1.3053 0.9660
0.9660 0.9444 0.8722 0.8722 0.6607 0.6607 0.5504 0.5504 0.5669 0.4910
0.4910 0.4962 0.0728 0.3870 0.3772 0.1645 0.1666 0.1767 0.1767 0.1849
0.2027 0.3287 0.3107 0.2911 0.2881 0.2881 0.2617 0.2339 0.2438 0.2438
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80519767
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399786.12577613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21357272
PAW double counting = 61701.01250366 -60079.52150124
entropy T*S EENTRO = 0.00101309
eigenvalues EBANDS = -2555.20409712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78874634 eV
energy without entropy = -417.78975943 energy(sigma->0) = -417.78908404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.3856768E-01 (-0.5281103E-04)
number of electron 674.0000009 magnetization -0.0692767
augmentation part 200.1868730 magnetization -0.0206825
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.030755 electrons x Angstroem
Tr[quadrupol] -14402.446740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.187928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12675E-01 rms(broyden)= 0.12675E-01
rms(prec ) = 0.16660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
19.1384 8.3917 2.6709 2.6709 2.4772 2.4772 2.1593 1.4872 1.4872 0.9761
0.9761 0.8907 0.8907 0.8873 0.7002 0.7002 0.5723 0.5723 0.5696 0.5353
0.5353 0.0718 0.4187 0.4187 0.3746 0.3667 0.1645 0.1666 0.1768 0.1768
0.1850 0.2019 0.3168 0.3041 0.2896 0.2896 0.2335 0.2438 0.2447 0.2447
0.2648 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46425410
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399786.15393317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17981948
PAW double counting = 61702.53558776 -60081.04786722
entropy T*S EENTRO = 0.00084212
eigenvalues EBANDS = -2554.83635811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82731402 eV
energy without entropy = -417.82815613 energy(sigma->0) = -417.82759472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.2517916E-01 (-0.2121842E-04)
number of electron 674.0000009 magnetization -0.0524412
augmentation part 200.1854961 magnetization -0.0229908
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.039414 electrons x Angstroem
Tr[quadrupol] -14402.486582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -1.640013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91019E-02 rms(broyden)= 0.91017E-02
rms(prec ) = 0.13022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
19.2285 8.8667 2.7002 2.7002 2.5751 2.5751 2.2540 1.7829 1.5067 0.9712
0.9712 0.9587 0.9587 0.8731 0.6814 0.6814 0.6525 0.6525 0.6274 0.5504
0.5504 0.0687 0.4155 0.4155 0.3885 0.3706 0.3563 0.1644 0.1666 0.1770
0.1770 0.2002 0.1852 0.3125 0.3040 0.2893 0.2893 0.2665 0.2339 0.2456
0.2456 0.2440 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01215080
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399787.72420851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16032871
PAW double counting = 61702.70663790 -60081.22093324
entropy T*S EENTRO = 0.00084822
eigenvalues EBANDS = -2552.81765807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85249318 eV
energy without entropy = -417.85334140 energy(sigma->0) = -417.85277592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9875
total energy-change (2. order) :-0.1529456E-01 (-0.1356186E-04)
number of electron 674.0000009 magnetization -0.0154755
augmentation part 200.1852633 magnetization 0.0057707
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.046625 electrons x Angstroem
Tr[quadrupol] -14402.548281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -2.079170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49818E-02 rms(broyden)= 0.49813E-02
rms(prec ) = 0.61952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
19.1502 9.4254 2.6769 2.6769 2.6737 2.6737 2.3213 1.8976 1.4267 0.9667
0.9667 1.0137 1.0137 0.8772 0.6949 0.6949 0.6664 0.6664 0.6568 0.5541
0.5541 0.0644 0.4542 0.4542 0.4087 0.3777 0.3777 0.1644 0.1666 0.1770
0.1770 0.2000 0.1853 0.3214 0.3127 0.3019 0.2886 0.2886 0.2629 0.2341
0.2426 0.2426 0.2459 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57297589
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399789.39451646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14856199
PAW double counting = 61701.72253662 -60080.23380905
entropy T*S EENTRO = 0.00085744
eigenvalues EBANDS = -2550.71473518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86778774 eV
energy without entropy = -417.86864518 energy(sigma->0) = -417.86807355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9032
total energy-change (2. order) :-0.4632356E-02 (-0.7275377E-05)
number of electron 674.0000009 magnetization 0.0288832
augmentation part 200.1850867 magnetization 0.0395339
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.050552 electrons x Angstroem
Tr[quadrupol] -14402.573589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -2.555926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30096E-02 rms(broyden)= 0.30092E-02
rms(prec ) = 0.33241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
11.4650 10.2757 2.5966 2.5966 2.0966 2.0966 1.9398 1.7547 1.0364 1.0364
0.8991 0.8991 0.8008 0.8008 0.5994 0.5994 0.6534 0.6534 0.6011 0.0553
0.4338 0.4338 0.3877 0.3877 0.3369 0.1644 0.1665 0.1847 0.1746 0.1794
0.3162 0.2985 0.2917 0.2848 0.2632 0.2343 0.2441 0.2441 0.2475 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09620858
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399790.40691628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14559718
PAW double counting = 61701.33054977 -60079.83945543
entropy T*S EENTRO = 0.00087044
eigenvalues EBANDS = -2549.22961536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87242009 eV
energy without entropy = -417.87329053 energy(sigma->0) = -417.87271024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8342
total energy-change (2. order) :-0.1505646E-02 (-0.4962081E-05)
number of electron 674.0000009 magnetization 0.0237778
augmentation part 200.1853102 magnetization 0.0225109
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.054238 electrons x Angstroem
Tr[quadrupol] -14402.610776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.904101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26075E-02 rms(broyden)= 0.26072E-02
rms(prec ) = 0.28090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
11.3822 11.3822 2.6990 2.6990 2.0594 2.0594 1.9625 1.7035 1.2321 0.9428
0.9428 0.9933 0.8003 0.8003 0.6053 0.6053 0.6551 0.6551 0.5718 0.5718
0.0484 0.4551 0.3905 0.3905 0.3685 0.3363 0.1644 0.1667 0.1740 0.1847
0.1803 0.3096 0.2942 0.2854 0.2707 0.2591 0.2449 0.2449 0.2464 0.2427
0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74802313
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399791.43340552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14552922
PAW double counting = 61701.17701622 -60079.68393204
entropy T*S EENTRO = 0.00088441
eigenvalues EBANDS = -2547.85838217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87392574 eV
energy without entropy = -417.87481015 energy(sigma->0) = -417.87422054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7327
total energy-change (2. order) :-0.1610091E-02 (-0.2420042E-05)
number of electron 674.0000009 magnetization 0.0102578
augmentation part 200.1853519 magnetization 0.0087465
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.056039 electrons x Angstroem
Tr[quadrupol] -14402.606160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -3.334926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18340E-02 rms(broyden)= 0.18337E-02
rms(prec ) = 0.20325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
11.5453 11.5453 2.7561 2.7561 2.1490 2.1490 2.0806 1.6897 1.6897 0.8873
0.8873 0.9139 0.9139 0.7893 0.7893 0.6033 0.6033 0.6623 0.6276 0.6276
0.0529 0.4858 0.3932 0.3932 0.3777 0.3595 0.1643 0.1666 0.1837 0.1735
0.1780 0.3215 0.3065 0.2900 0.2841 0.2634 0.2431 0.2431 0.2460 0.2451
0.2358 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31719184
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399791.74110773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14413288
PAW double counting = 61700.95935195 -60079.46502132
entropy T*S EENTRO = 0.00088472
eigenvalues EBANDS = -2547.12130919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87553583 eV
energy without entropy = -417.87642055 energy(sigma->0) = -417.87583074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7025
total energy-change (2. order) :-0.9672998E-03 (-0.1615569E-05)
number of electron 674.0000009 magnetization -0.0000858
augmentation part 200.1853716 magnetization -0.0006549
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.057755 electrons x Angstroem
Tr[quadrupol] -14402.632223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -3.437073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11593E-02 rms(broyden)= 0.11589E-02
rms(prec ) = 0.13531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
12.3620 11.3308 3.0717 2.1041 2.1041 2.6811 2.1456 1.8301 1.8301 0.8834
0.8834 0.9925 0.9925 0.7871 0.7871 0.6317 0.6317 0.6372 0.6372 0.6280
0.6280 0.0561 0.4857 0.3981 0.3981 0.3806 0.3536 0.1643 0.1666 0.1733
0.1822 0.1776 0.3193 0.3053 0.2120 0.2904 0.2829 0.2646 0.2344 0.2428
0.2428 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21503914
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399792.34032734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14470319
PAW double counting = 61700.97220092 -60079.47670602
entropy T*S EENTRO = 0.00087852
eigenvalues EBANDS = -2546.42263255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87650313 eV
energy without entropy = -417.87738165 energy(sigma->0) = -417.87679597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6623
total energy-change (2. order) :-0.7985985E-03 (-0.8835928E-06)
number of electron 674.0000009 magnetization -0.0042841
augmentation part 200.1852428 magnetization -0.0033655
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.059261 electrons x Angstroem
Tr[quadrupol] -14402.665729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -3.173059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11240E-02 rms(broyden)= 0.11236E-02
rms(prec ) = 0.13945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
12.7739 11.1882 3.5736 2.0886 2.0886 2.4329 2.2523 1.8855 1.8855 1.1222
0.8617 0.8617 0.9737 0.8889 0.8889 0.6316 0.6316 0.6920 0.6920 0.6266
0.6266 0.0532 0.4858 0.3988 0.3988 0.3799 0.3537 0.1643 0.1665 0.1728
0.1825 0.1771 0.3248 0.3165 0.3039 0.2111 0.2890 0.2809 0.2646 0.2343
0.2497 0.2497 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47904810
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399792.75239501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14494080
PAW double counting = 61701.08042172 -60079.58563039
entropy T*S EENTRO = 0.00087529
eigenvalues EBANDS = -2546.27490326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87730173 eV
energy without entropy = -417.87817702 energy(sigma->0) = -417.87759349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6042
total energy-change (2. order) :-0.5449891E-03 (-0.5735996E-06)
number of electron 674.0000009 magnetization -0.0032070
augmentation part 200.1850860 magnetization -0.0017685
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.060681 electrons x Angstroem
Tr[quadrupol] -14402.682864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.249085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84359E-03 rms(broyden)= 0.84306E-03
rms(prec ) = 0.10519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
10.2853 10.2853 3.9079 2.2086 2.2086 1.5380 1.5380 1.8569 1.8569 1.1396
0.9937 0.9937 0.7699 0.7699 0.6510 0.6510 0.5158 0.5158 0.6511 0.6382
0.0503 0.5034 0.4463 0.3797 0.3546 0.1775 0.1731 0.1642 0.1663 0.2022
0.3119 0.3119 0.2940 0.2815 0.2779 0.2613 0.2336 0.2422 0.2422 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40301682
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399793.19778732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14560486
PAW double counting = 61701.04935737 -60079.55445030
entropy T*S EENTRO = 0.00088397
eigenvalues EBANDS = -2545.75481314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87784672 eV
energy without entropy = -417.87873069 energy(sigma->0) = -417.87814137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4562
total energy-change (2. order) :-0.1729445E-03 (-0.2552451E-06)
number of electron 674.0000009 magnetization -0.0108216
augmentation part 200.1851713 magnetization -0.0097818
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.061788 electrons x Angstroem
Tr[quadrupol] -14402.685738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -3.492748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87178E-03 rms(broyden)= 0.87128E-03
rms(prec ) = 0.11590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
10.2432 10.2432 3.9594 2.2021 2.2021 1.5620 1.5620 1.8860 1.8860 1.1382
0.9896 0.9896 0.7881 0.7881 0.6520 0.6520 0.6685 0.6685 0.5220 0.5220
0.0510 0.5057 0.4484 0.3823 0.3599 0.1775 0.1730 0.1642 0.1663 0.2001
0.3342 0.3222 0.3079 0.2928 0.2797 0.2762 0.2609 0.2332 0.2420 0.2420
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15935037
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399793.48166083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14580584
PAW double counting = 61700.93938509 -60079.44464504
entropy T*S EENTRO = 0.00088850
eigenvalues EBANDS = -2545.22748460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87801966 eV
energy without entropy = -417.87890816 energy(sigma->0) = -417.87831583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3532
total energy-change (2. order) :-0.1273507E-03 (-0.8103637E-07)
number of electron 674.0000009 magnetization -0.0032190
augmentation part 200.1852390 magnetization -0.0004267
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.062108 electrons x Angstroem
Tr[quadrupol] -14402.682243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -3.696156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76254E-03 rms(broyden)= 0.76197E-03
rms(prec ) = 0.87129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
10.5528 10.5528 4.4019 2.2598 2.2598 1.5565 1.5565 1.9683 1.8366 1.1942
1.0446 0.9762 0.9762 0.7642 0.7642 0.6507 0.6507 0.6663 0.5267 0.5267
0.0516 0.5126 0.4763 0.4006 0.3800 0.3528 0.1642 0.1664 0.1730 0.1776
0.1886 0.3158 0.3093 0.2963 0.2963 0.2751 0.2681 0.2257 0.2405 0.2405
0.2406 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95594050
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399793.58800609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14569636
PAW double counting = 61700.90123196 -60079.40690417
entropy T*S EENTRO = 0.00088181
eigenvalues EBANDS = -2544.91732839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87814701 eV
energy without entropy = -417.87902882 energy(sigma->0) = -417.87844095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3580
total energy-change (2. order) :-0.7636354E-04 (-0.1026613E-06)
number of electron 674.0000009 magnetization -0.0064959
augmentation part 200.1851302 magnetization -0.0054328
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.062886 electrons x Angstroem
Tr[quadrupol] -14402.684088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -3.930056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48870E-03 rms(broyden)= 0.48782E-03
rms(prec ) = 0.64887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
10.3006 10.3006 4.5834 2.3516 2.3516 1.5800 1.5800 2.0232 1.7206 1.5002
1.1767 1.0232 1.0232 0.7841 0.7841 0.6872 0.6872 0.6468 0.6468 0.5194
0.5194 0.0532 0.5028 0.4532 0.4026 0.3813 0.3536 0.1642 0.1667 0.1776
0.1716 0.1739 0.2113 0.3155 0.3080 0.2926 0.2898 0.2744 0.2658 0.2361
0.2415 0.2415 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72203795
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399793.88873590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14637091
PAW double counting = 61700.95219617 -60079.45817634
entropy T*S EENTRO = 0.00088920
eigenvalues EBANDS = -2544.38314638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87822338 eV
energy without entropy = -417.87911258 energy(sigma->0) = -417.87851978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3772
total energy-change (2. order) :-0.1310047E-03 (-0.8709222E-07)
number of electron 674.0000009 magnetization -0.0029388
augmentation part 200.1851789 magnetization -0.0011342
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.063367 electrons x Angstroem
Tr[quadrupol] -14402.673288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -4.338218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41686E-03 rms(broyden)= 0.41584E-03
rms(prec ) = 0.48221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
10.3990 10.3990 5.1030 2.8306 2.2905 1.5698 1.5698 2.0678 1.8015 1.8015
1.1399 1.0229 1.0229 0.8508 0.7636 0.7636 0.6528 0.6528 0.6629 0.5168
0.5168 0.0519 0.5643 0.5069 0.4528 0.3810 0.1642 0.1663 0.1720 0.1732
0.1777 0.3548 0.3411 0.2056 0.3140 0.3081 0.2909 0.2909 0.2354 0.2417
0.2417 0.2474 0.2735 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31387411
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399794.07015201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14645496
PAW double counting = 61700.92033853 -60079.42661364
entropy T*S EENTRO = 0.00088371
eigenvalues EBANDS = -2543.79348104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87835438 eV
energy without entropy = -417.87923809 energy(sigma->0) = -417.87864895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3566
total energy-change (2. order) :-0.5645450E-04 (-0.7525454E-07)
number of electron 674.0000009 magnetization -0.0017020
augmentation part 200.1851567 magnetization -0.0007346
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.063717 electrons x Angstroem
Tr[quadrupol] -14402.668917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -4.552335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28312E-03 rms(broyden)= 0.28162E-03
rms(prec ) = 0.37513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
9.6379 8.0209 3.9728 2.5029 2.2368 2.2368 1.8365 1.7567 1.0962 0.9764
0.9550 0.9038 0.8623 0.7285 0.7285 0.7364 0.5756 0.5756 0.0673 0.5307
0.5307 0.4808 0.1643 0.1661 0.1713 0.1781 0.3648 0.3648 0.2001 0.3239
0.3239 0.3111 0.3002 0.2376 0.2417 0.2417 0.2819 0.2720 0.2720 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09975576
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399794.21362925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14672194
PAW double counting = 61700.93910553 -60079.44549725
entropy T*S EENTRO = 0.00088655
eigenvalues EBANDS = -2543.43609513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87841084 eV
energy without entropy = -417.87929739 energy(sigma->0) = -417.87870635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3143
total energy-change (2. order) :-0.2528904E-04 (-0.4354828E-07)
number of electron 674.0000009 magnetization -0.0009184
augmentation part 200.1851277 magnetization -0.0003537
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.064022 electrons x Angstroem
Tr[quadrupol] -14402.675734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -4.574109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19212E-03 rms(broyden)= 0.18987E-03
rms(prec ) = 0.23286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
9.7920 8.6260 3.9712 2.6848 2.2354 2.2354 1.8318 1.8318 1.1144 1.1144
1.0014 1.0014 0.8574 0.7220 0.7220 0.7444 0.0666 0.5399 0.5399 0.5616
0.5616 0.5499 0.4109 0.1642 0.1661 0.1710 0.1784 0.1973 0.3586 0.3586
0.3251 0.3251 0.3112 0.2381 0.2391 0.2418 0.2987 0.2627 0.2723 0.2723
0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07798062
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399794.37735753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14705264
PAW double counting = 61700.91294481 -60079.41923482
entropy T*S EENTRO = 0.00088648
eigenvalues EBANDS = -2543.25104933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87843612 eV
energy without entropy = -417.87932260 energy(sigma->0) = -417.87873162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.7111739E-05 (-0.1031136E-07)
number of electron 674.0000009 magnetization -0.0009184
augmentation part 200.1851277 magnetization -0.0003537
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.063925 electrons x Angstroem
Tr[quadrupol] -14402.675691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -4.567196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08489401
Ewald energy TEWEN = 349893.07970770
-Hartree energ DENC = -399794.38597007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14710660
PAW double counting = 61700.90896713 -60079.41519229
entropy T*S EENTRO = 0.00088777
eigenvalues EBANDS = -2543.24947740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87844324 eV
energy without entropy = -417.87933101 energy(sigma->0) = -417.87873916
--------------------------------------------------------------------------------------------------------
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 -73.8584 2 -73.8550 3 -73.8611 4 -73.8459 5 -73.8612
6 -73.8342 7 -73.8531 8 -73.8603 9 -73.8325 10 -73.8494
11 -73.8474 12 -73.8488 13 -73.8362 14 -73.8435 15 -73.8526
16 -73.8400 17 -74.3762 18 -74.3748 19 -74.3865 20 -74.3748
21 -74.3721 22 -74.3801 23 -74.3738 24 -74.3539 25 -74.3797
26 -74.3862 27 -74.3716 28 -74.3537 29 -74.3906 30 -74.3775
31 -74.3477 32 -74.3837 33 -74.3886 34 -74.3610 35 -74.4023
36 -74.3761 37 -74.3641 38 -74.3758 39 -74.3752 40 -74.3689
41 -74.3792 42 -74.3918 43 -74.3906 44 -74.3748 45 -74.3747
46 -74.3799 47 -74.3784 48 -74.3658 49 -73.9864 50 -73.8325
51 -74.1008 52 -73.8467 53 -73.8607 54 -73.8784 55 -73.8563
56 -73.8846 57 -73.8388 58 -73.8527 59 -73.8689 60 -73.8779
61 -73.8877 62 -73.8630 63 -73.8956 64 -73.8831 65 -40.7742
66 -40.5994 67 -39.8611 68 -40.4435 69 -77.4501 70 -77.0304
71 -76.2685 72 -76.4746 73 -94.6921
E-fermi : -0.2093 XC(G=0): -5.1673 alpha+bet : -5.3906
Fermi energy: -0.2093417684
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2262 1.00000
2 -21.9039 1.00000
3 -21.3475 1.00000
4 -20.7067 1.00000
5 -10.3911 1.00000
6 -9.8081 1.00000
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328 -0.1686 0.00623
329 -0.1642 -0.01192
330 -0.1638 -0.01329
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333 -0.1574 -0.02865
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335 -0.1368 -0.02982
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350 0.0957 -0.00000
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384 2.4106 0.00000
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387 2.5316 0.00000
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400 4.3656 0.00000
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402 4.4792 0.00000
403 4.5686 0.00000
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405 5.1279 0.00000
406 5.2407 0.00000
407 5.2723 0.00000
408 5.3118 0.00000
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411 5.4026 0.00000
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429 6.4651 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62905
E6 (eV) : -19.8874
E8 (eV) : -17.7417
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385575.72336384825.89973************ -259.01151 178.57427 159.57277
Hartree395771.84847395157.63313************ -128.38204 137.35087 174.92019
E(xc) -2990.10363 -2990.62927 -3009.97273 -0.50557 0.14603 -0.17000
Local ************************799453.38430 363.49569 -310.95427 -338.75896
n-local 306.80375 307.80433 241.07710 -0.53459 -0.38890 -0.34271
augment 3336.19668 3336.21758 3451.71395 0.86639 -0.52275 0.07023
Kinetic 9848.36482 9851.31551 10178.65479 23.36046 -4.52764 5.23194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60426 -39.54046 -26.58092 0.00533 -0.01511 -0.03591
-------------------------------------------------------------------------------------
Total -68.71789 -67.17566 -1.94289 -0.70584 -0.33751 0.48755
in kB -35.59978 -34.80082 -1.00653 -0.36567 -0.17485 0.25258
external pressure = -23.80 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.424E-01 0.977E+00 0.286E+04 -.568E-01 -.931E+00 -.286E+04 0.173E-01 -.511E-01 -.104E+01 -.137E-02 -.119E-02 0.181E-02
0.594E+00 0.219E+01 0.286E+04 -.587E+00 -.213E+01 -.286E+04 -.449E-02 -.684E-01 -.101E+01 -.518E-03 0.428E-03 0.261E-02
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0.106E+01 0.985E+00 0.287E+04 -.108E+01 -.949E+00 -.286E+04 0.251E-01 -.390E-01 -.104E+01 -.254E-03 -.694E-03 0.215E-02
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0.228E+01 -.418E+01 0.106E+04 -.230E+01 0.413E+01 -.106E+04 0.226E-01 0.740E-01 -.446E+00 -.153E-02 -.108E-02 0.639E-02
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0.137E+00 0.162E+01 0.106E+04 -.152E+00 -.160E+01 -.106E+04 0.858E-02 -.211E-01 -.455E+00 -.162E-02 -.132E-02 0.628E-02
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0.121E+02 -.117E+02 -.763E+03 -.121E+02 0.117E+02 0.763E+03 0.117E-01 0.865E-01 0.300E+00 -.138E-02 0.277E-03 0.556E-02
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0.627E+01 -.563E+01 -.779E+03 -.627E+01 0.562E+01 0.778E+03 -.399E-02 0.154E-01 0.416E+00 0.417E-03 0.137E-02 0.587E-02
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-.575E+01 -.962E+01 -.774E+03 0.574E+01 0.964E+01 0.774E+03 0.815E-02 -.225E-01 0.484E+00 0.124E-02 -.504E-03 0.585E-02
0.150E+01 0.146E+01 -.783E+03 -.153E+01 -.143E+01 0.783E+03 0.273E-01 -.353E-01 0.469E+00 0.630E-03 0.433E-03 0.667E-02
0.116E+01 -.152E+02 -.759E+03 -.122E+01 0.152E+02 0.759E+03 0.652E-01 -.476E-01 0.563E+00 -.148E-02 -.143E-02 0.560E-02
-.363E+01 0.498E+01 -.783E+03 0.364E+01 -.498E+01 0.782E+03 -.888E-02 0.604E-02 0.393E+00 -.156E-02 -.402E-03 0.595E-02
-.253E+02 0.268E+02 -.239E+04 0.255E+02 -.270E+02 0.239E+04 -.273E+00 0.228E+00 0.203E+01 -.688E-03 -.706E-03 0.153E-02
0.111E+02 0.767E+02 -.258E+04 -.110E+02 -.770E+02 0.257E+04 -.869E-01 0.331E+00 0.993E+00 -.271E-03 -.872E-03 0.184E-02
0.633E+02 0.364E+02 -.247E+04 -.637E+02 -.368E+02 0.246E+04 0.403E+00 0.352E+00 0.228E+01 -.821E-03 0.585E-04 0.141E-02
-.294E+02 0.603E+02 -.259E+04 0.294E+02 -.604E+02 0.259E+04 -.200E-01 0.520E-01 0.616E+00 -.111E-02 -.892E-03 0.201E-02
0.120E+02 -.857E+02 -.251E+04 -.119E+02 0.862E+02 0.251E+04 -.136E+00 -.483E+00 0.842E+00 -.145E-02 -.336E-03 0.181E-02
0.510E+01 -.213E+02 -.262E+04 -.512E+01 0.213E+02 0.262E+04 0.194E-01 -.223E-01 0.900E+00 -.172E-02 -.965E-03 0.214E-02
0.446E+02 -.477E+02 -.258E+04 -.448E+02 0.480E+02 0.258E+04 0.146E+00 -.260E+00 0.730E+00 -.122E-02 0.898E-04 0.118E-02
0.283E+01 0.101E+02 -.263E+04 -.283E+01 -.101E+02 0.263E+04 0.282E-04 0.385E-01 0.953E+00 -.432E-03 -.857E-03 0.166E-02
0.282E+02 0.381E+02 -.262E+04 -.283E+02 -.383E+02 0.262E+04 0.114E+00 0.268E+00 0.111E+01 0.119E-02 0.492E-03 0.247E-02
0.305E+02 0.906E+01 -.261E+04 -.308E+02 -.907E+01 0.261E+04 0.287E+00 0.146E-01 0.108E+01 0.518E-03 0.153E-02 0.175E-02
-.105E+02 0.189E+02 -.263E+04 0.105E+02 -.189E+02 0.263E+04 0.602E-02 0.120E-01 0.944E+00 0.207E-03 0.617E-03 0.257E-02
-.608E+02 0.121E+02 -.256E+04 0.610E+02 -.121E+02 0.256E+04 -.127E+00 -.441E-02 0.700E+00 0.999E-03 0.655E-03 0.183E-02
-.621E+01 -.148E+01 -.263E+04 0.621E+01 0.147E+01 0.263E+04 -.158E-01 0.117E-01 0.969E+00 0.169E-02 0.295E-03 0.222E-02
-.445E+02 -.659E+02 -.255E+04 0.446E+02 0.659E+02 0.255E+04 -.595E-01 0.289E-01 0.353E+00 0.116E-02 0.216E-03 0.197E-02
-.149E+01 -.340E+02 -.262E+04 0.154E+01 0.340E+02 0.262E+04 -.542E-01 -.588E-02 0.943E+00 0.467E-03 0.136E-03 0.279E-02
-.140E+02 -.240E+02 -.262E+04 0.140E+02 0.240E+02 0.262E+04 0.178E-01 -.820E-03 0.965E+00 0.154E-02 0.519E-03 0.148E-02
-.565E+02 0.790E+02 -.281E+03 0.610E+02 -.850E+02 0.280E+03 -.468E+01 0.621E+01 0.141E+01 -.747E-05 -.743E-04 -.232E-03
-.483E+02 -.734E+02 -.270E+03 0.518E+02 0.793E+02 0.268E+03 -.370E+01 -.618E+01 0.259E+01 0.114E-04 0.144E-04 -.219E-03
-.420E+02 0.590E+01 -.312E+03 0.489E+02 -.636E+01 0.313E+03 -.730E+01 0.381E+00 -.102E+01 -.134E-03 -.320E-04 -.243E-03
0.383E+02 -.865E+02 -.317E+03 -.405E+02 0.940E+02 0.318E+03 0.217E+01 -.775E+01 -.582E+00 -.110E-03 -.116E-04 -.246E-03
-.825E+00 0.333E+02 -.174E+04 -.344E+02 -.333E+02 0.176E+04 0.356E+02 -.136E-01 -.178E+02 -.234E-03 -.218E-03 -.155E-02
0.145E+03 0.482E+02 -.187E+04 -.170E+03 -.831E+02 0.188E+04 0.254E+02 0.349E+02 -.175E+01 -.660E-03 -.687E-04 -.157E-02
-.308E+03 0.306E+02 -.144E+04 0.356E+03 -.308E+02 0.143E+04 -.480E+02 0.618E-01 0.791E+01 0.349E-03 -.122E-03 -.765E-03
0.149E+03 -.251E+03 -.145E+04 -.174E+03 0.295E+03 0.145E+04 0.247E+02 -.438E+02 -.511E+01 -.268E-03 0.238E-03 -.673E-03
0.876E+02 0.213E+03 -.149E+04 -.912E+02 -.219E+03 0.149E+04 0.482E+01 0.596E+01 -.202E+01 -.608E-04 -.204E-03 -.745E-03
-----------------------------------------------------------------------------------------------
-.291E+02 0.982E+01 0.169E+02 0.000E+00 -.341E-12 -.230E-10 0.291E+02 -.982E+01 -.172E+02 -.103E-02 -.447E-03 0.248E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05627 6.38929 29.04294 0.001245 -0.000271 0.033513
9.67166 8.78749 29.04105 0.000021 -0.000090 0.034274
8.28678 6.38964 29.04072 0.000909 0.001219 0.027500
6.89958 8.79015 29.03549 -0.000180 0.000536 0.027862
12.44325 3.98746 29.05123 0.005758 0.000597 0.046922
11.05675 1.58858 29.04125 0.005532 0.002892 0.031501
9.67222 3.98691 29.03845 0.001769 -0.002849 0.028320
2.74268 1.58903 0.00049 0.002103 0.002155 0.041797
15.21351 8.79119 29.03616 0.001533 -0.006532 0.032629
13.82731 6.38907 29.04492 0.002185 -0.003921 0.045620
12.44277 8.78849 29.03863 0.002052 0.000516 0.034814
5.51330 6.38958 29.04034 -0.000476 -0.003130 0.039997
8.28714 1.58604 29.04000 -0.003284 0.003056 0.030137
6.89996 3.98670 29.04087 -0.003242 0.001376 0.040068
5.51345 1.58612 29.04911 -0.001643 0.000195 0.040623
4.12651 3.98685 29.04952 -0.000489 0.002312 0.041211
12.44334 7.18525 2.29140 0.008558 0.004382 -0.080534
11.06056 4.78783 2.29134 0.006169 -0.006542 -0.081819
9.67330 7.18700 2.29424 0.002615 0.003334 -0.085092
13.83505 4.78400 2.30919 -0.018362 0.012131 -0.095886
11.05636 9.58688 2.29231 0.006664 0.005402 -0.080003
4.12954 2.39253 2.31306 -0.001239 -0.020022 -0.096668
8.29005 9.58979 2.28929 -0.004120 0.005989 -0.080650
12.45729 2.39341 2.30674 -0.010983 -0.002844 -0.081391
8.28797 4.78716 2.28251 -0.005224 -0.006384 -0.079546
6.90212 7.18952 2.28281 -0.004478 0.000505 -0.075784
5.51152 4.78554 2.29390 0.024609 0.012004 -0.100703
15.21505 7.18327 2.28619 0.001216 0.016355 -0.090067
9.67610 2.38637 2.29015 0.000910 0.016810 -0.074765
13.83030 9.59043 2.28868 -0.007530 -0.005620 -0.080078
6.89424 2.38884 2.29136 0.012602 0.001011 -0.088539
16.60382 9.59377 2.28378 0.012163 -0.003152 -0.082814
5.50340 3.18829 4.55710 0.005858 0.002740 0.051491
4.13070 5.58474 4.55524 0.004194 0.012596 0.076957
2.76027 3.19420 4.59312 -0.013996 -0.000895 0.067967
12.44288 5.58410 4.55054 -0.003670 0.007920 0.046883
6.90301 0.78727 4.54364 0.004569 0.003695 0.032037
11.06209 7.98575 4.54452 0.003119 0.006087 0.036262
4.12823 0.78134 4.55261 -0.004768 -0.004441 0.043384
13.83431 7.99026 4.53559 -0.001672 0.006271 0.030860
9.67537 5.58027 4.54270 -0.008631 0.004672 0.045997
8.29121 3.17873 4.52952 0.009844 -0.002373 -0.002809
6.90662 5.59231 4.52733 0.003295 0.019088 0.019348
11.06614 3.18128 4.54405 -0.004574 0.007716 0.040285
8.28633 7.98997 4.53873 -0.002839 -0.005487 0.045499
1.36045 0.79054 4.54474 -0.002365 0.002692 0.033483
5.51349 7.99676 4.52520 0.003568 0.001759 0.031042
9.67638 0.78727 4.54610 -0.001690 0.005492 0.032887
6.90951 3.98113 6.77234 -0.016425 -0.000414 0.007222
5.51675 1.56493 6.84289 0.001790 -0.003735 -0.007507
4.10972 3.98841 6.90973 -0.005014 0.007831 -0.006877
8.28957 1.57857 6.85125 -0.001947 -0.004995 0.004443
5.52633 6.41039 6.81020 -0.013535 0.005972 0.002379
15.21738 8.78919 6.84146 -0.003713 0.005444 -0.003212
13.81667 6.40388 6.83429 0.003501 0.003306 -0.002690
12.44533 8.78357 6.84437 -0.001716 0.012312 -0.004388
2.73679 1.56579 6.85758 -0.009077 -0.001103 -0.004881
12.42346 3.98465 6.85519 -0.016440 0.005393 -0.004510
11.05740 1.58065 6.84951 -0.005038 0.010975 -0.004515
9.67688 3.98203 6.84231 0.017876 0.011257 0.004711
9.67374 8.77880 6.84688 -0.007221 -0.002629 -0.006781
8.29558 6.38718 6.84497 0.002945 0.017119 0.006478
6.90398 8.78470 6.83847 -0.002534 -0.000997 -0.006061
11.05559 6.38491 6.84844 -0.013101 0.002298 -0.008525
7.62272 3.46981 9.30511 -0.227989 0.245762 -0.029623
7.52166 5.02756 9.14728 -0.177743 -0.293769 0.106363
5.27915 4.30695 9.33648 -0.366334 -0.080643 -0.088149
4.04413 5.27996 9.26929 -0.039461 -0.195248 -0.030442
7.02216 4.23531 9.48936 0.362743 -0.010244 -0.166781
4.28317 4.32777 9.19924 0.338806 0.091774 0.023818
8.69219 4.35721 11.77894 -0.655182 -0.141299 0.323932
6.57157 5.59097 12.15094 -0.393210 0.464018 0.096283
7.24699 4.32678 12.01850 1.200417 -0.247339 -0.054709
-----------------------------------------------------------------------------------
total drift: 0.000072 0.000182 0.003744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5074976593 eV
energy without entropy= -455.5083854308 energy(sigma->0) = -455.50779358
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.212 7.203 7.790
5 0.375 0.214 7.201 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.214 7.201 7.790
9 0.374 0.212 7.204 7.791
10 0.374 0.213 7.202 7.790
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.790
15 0.375 0.213 7.202 7.790
16 0.376 0.213 7.202 7.790
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.197 7.836
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.201 7.837
32 0.365 0.273 7.196 7.834
33 0.367 0.276 7.196 7.838
34 0.365 0.273 7.199 7.838
35 0.366 0.275 7.192 7.833
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.274 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.198 7.841
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.840
48 0.366 0.273 7.199 7.838
49 0.373 0.226 7.213 7.812
50 0.374 0.212 7.211 7.797
51 0.353 0.230 7.177 7.760
52 0.376 0.215 7.206 7.797
53 0.377 0.216 7.215 7.808
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.374 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.803
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.144 0.612 0.342 2.097
66 1.134 0.612 0.336 2.082
67 1.130 0.667 0.331 2.128
68 1.162 0.617 0.345 2.124
69 0.147 0.640 0.000 0.788
70 0.148 0.636 0.000 0.784
71 0.155 0.622 0.000 0.777
72 0.155 0.625 0.000 0.780
73 0.522 0.696 0.110 1.327
--------------------------------------------------
tot 29.38 21.35 462.29 513.02
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): 6182.447
User time (sec): 5035.230
System time (sec): 1147.217
Elapsed time (sec): 6186.726
Maximum memory used (kb): 220744.
Average memory used (kb): N/A
Minor page faults: 221244
Major page faults: 0
Voluntary context switches: 3267