./iterations/neb1_max1_image04_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 14:41:00
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 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.165 0.915 0.999- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.915 0.415 0.000- 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 2.79 29 2.80
24 2.82
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 2.80
18 2.80
8 0.165 0.166 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 1.000- 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 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.80
20 2.81
11 0.665 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
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 2.80
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 2.80
15 0.415 0.165 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80
22 2.81
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 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.80
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 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 21 2.77 17 2.77 25 2.77 18 2.77 26 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.999 0.498 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 38 2.76 37 2.77 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 2.80
22 0.248 0.249 0.080- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 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 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.498 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 31 2.77 26 2.77
27 2.78 7 2.80 14 2.80 3 2.80
26 0.248 0.749 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.76 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.80 14 2.80 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 30 2.78 34 2.78
32 2.78 10 2.79 12 2.80 9 2.80
29 0.748 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 7 2.80 13 2.80
30 0.748 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 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 2.79 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 2.78 43 2.78 53 2.78
28 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 2.79
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 44 2.77 38 2.77 17 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 42 2.77 21 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 2.76 46 2.77 23 2.77 21 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 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 19 2.77 36 2.77 43 2.77 25 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 31 2.75 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 27 2.76 26 2.76 25 2.76 49 2.77 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 0.833 0.331 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.78
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 2.76 43 2.77 26 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 48 2.77 32 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 54 2.81 63 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 2.66 65 2.68 33 2.74 42 2.76 43 2.77 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 33 2.80
51 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 49 2.80 50 2.80
53 2.81 34 2.84 33 2.85
52 0.666 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 2.74 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 0.236- 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 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 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 2.76 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 2.76 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.236- 58 2.75 59 2.77 49 2.77 64 2.77 62 2.78 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- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.165 0.915 0.235- 53 2.74 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 0.362 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 2.66
67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71
68 0.090 0.550 0.319- 70 0.99 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 0.99 67 1.00
71 0.558 0.453 0.405-
72 0.301 0.582 0.418-
73 0.428 0.451 0.413-
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)
0.664515490 0.665440120 0.999742370
0.414729280 0.915227690 0.999670720
0.414695170 0.665478760 0.999676940
0.164568930 0.915493820 0.999499980
0.914689700 0.415299120 0.000018460
0.914568230 0.165457270 0.999696060
0.664775880 0.415247260 0.999601690
0.164635350 0.165500120 0.000078310
0.914410470 0.915579100 0.999515760
0.914472870 0.665402340 0.999805670
0.664629880 0.915318600 0.999601970
0.164534180 0.665466970 0.999654920
0.664853750 0.165188570 0.999654280
0.414730010 0.415213560 0.999665290
0.414674430 0.165205160 0.999951190
0.164575130 0.415229280 0.999976540
0.748162710 0.748361990 0.078811680
0.748286050 0.498632610 0.078821450
0.498231990 0.748518820 0.078905920
0.998673620 0.498290070 0.079382780
0.498029490 0.998469520 0.078844770
0.247937690 0.249121330 0.079534610
0.248326380 0.998763650 0.078747020
0.998913210 0.249217930 0.079320700
0.498251960 0.498543520 0.078524700
0.248134660 0.748774940 0.078527550
0.247959690 0.498431370 0.078877250
0.998231640 0.748203230 0.078628900
0.748441470 0.248559480 0.078777900
0.748010050 0.998816580 0.078732120
0.497502270 0.248768360 0.078814280
0.998011900 0.999167930 0.078564160
0.330399410 0.332074510 0.156880350
0.081760160 0.581616730 0.156794510
0.082623810 0.332634640 0.158075370
0.831516530 0.581566780 0.156617000
0.581627950 0.081961840 0.156391710
0.581904830 0.831679140 0.156421410
0.331674880 0.081348960 0.156690440
0.831715100 0.832166930 0.156108000
0.582094100 0.581160360 0.156368160
0.582331250 0.331022820 0.155899520
0.331746120 0.582430780 0.155819080
0.832500530 0.331292210 0.156395710
0.331322770 0.832138950 0.156220130
0.081560950 0.082322380 0.156429220
0.080870280 0.832867020 0.155748300
0.831790770 0.081973060 0.156476400
0.415847490 0.414633040 0.233186350
0.416128410 0.162912150 0.235548880
0.162912870 0.415418430 0.237846780
0.665548250 0.164313330 0.235830740
0.164618090 0.667677530 0.234396260
0.914881230 0.915357920 0.235508710
0.912732780 0.666955250 0.235242890
0.665134660 0.914769900 0.235604970
0.165333230 0.163057340 0.236054880
0.913068650 0.414981400 0.235978980
0.915083990 0.164588790 0.235783390
0.665603280 0.414666530 0.235502840
0.415403710 0.914296460 0.235697580
0.415660930 0.665315180 0.235578630
0.165263890 0.914929060 0.235406870
0.664722740 0.664952740 0.235751360
0.506858720 0.361614120 0.320395980
0.416709490 0.523582250 0.314865670
0.251861240 0.448791560 0.321391370
0.089744250 0.550308690 0.319054210
0.412829570 0.441147680 0.326733510
0.161042580 0.451001880 0.316762940
0.557701250 0.453257160 0.405071730
0.300912630 0.582449570 0.418273030
0.427957300 0.450695270 0.413351560
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)
0.66451549 0.66544012 0.99974237
0.41472928 0.91522769 0.99967072
0.41469517 0.66547876 0.99967694
0.16456893 0.91549382 0.99949998
0.91468970 0.41529912 0.00001846
0.91456823 0.16545727 0.99969606
0.66477588 0.41524726 0.99960169
0.16463535 0.16550012 0.00007831
0.91441047 0.91557910 0.99951576
0.91447287 0.66540234 0.99980567
0.66462988 0.91531860 0.99960197
0.16453418 0.66546697 0.99965492
0.66485375 0.16518857 0.99965428
0.41473001 0.41521356 0.99966529
0.41467443 0.16520516 0.99995119
0.16457513 0.41522928 0.99997654
0.74816271 0.74836199 0.07881168
0.74828605 0.49863261 0.07882145
0.49823199 0.74851882 0.07890592
0.99867362 0.49829007 0.07938278
0.49802949 0.99846952 0.07884477
0.24793769 0.24912133 0.07953461
0.24832638 0.99876365 0.07874702
0.99891321 0.24921793 0.07932070
0.49825196 0.49854352 0.07852470
0.24813466 0.74877494 0.07852755
0.24795969 0.49843137 0.07887725
0.99823164 0.74820323 0.07862890
0.74844147 0.24855948 0.07877790
0.74801005 0.99881658 0.07873212
0.49750227 0.24876836 0.07881428
0.99801190 0.99916793 0.07856416
0.33039941 0.33207451 0.15688035
0.08176016 0.58161673 0.15679451
0.08262381 0.33263464 0.15807537
0.83151653 0.58156678 0.15661700
0.58162795 0.08196184 0.15639171
0.58190483 0.83167914 0.15642141
0.33167488 0.08134896 0.15669044
0.83171510 0.83216693 0.15610800
0.58209410 0.58116036 0.15636816
0.58233125 0.33102282 0.15589952
0.33174612 0.58243078 0.15581908
0.83250053 0.33129221 0.15639571
0.33132277 0.83213895 0.15622013
0.08156095 0.08232238 0.15642922
0.08087028 0.83286702 0.15574830
0.83179077 0.08197306 0.15647640
0.41584749 0.41463304 0.23318635
0.41612841 0.16291215 0.23554888
0.16291287 0.41541843 0.23784678
0.66554825 0.16431333 0.23583074
0.16461809 0.66767753 0.23439626
0.91488123 0.91535792 0.23550871
0.91273278 0.66695525 0.23524289
0.66513466 0.91476990 0.23560497
0.16533323 0.16305734 0.23605488
0.91306865 0.41498140 0.23597898
0.91508399 0.16458879 0.23578339
0.66560328 0.41466653 0.23550284
0.41540371 0.91429646 0.23569758
0.41566093 0.66531518 0.23557863
0.16526389 0.91492906 0.23540687
0.66472274 0.66495274 0.23575136
0.50685872 0.36161412 0.32039598
0.41670949 0.52358225 0.31486567
0.25186124 0.44879156 0.32139137
0.08974425 0.55030869 0.31905421
0.41282957 0.44114768 0.32673351
0.16104258 0.45100188 0.31676294
0.55770125 0.45325716 0.40507173
0.30091263 0.58244957 0.41827303
0.42795730 0.45069527 0.41335156
position of ions in cartesian coordinates (Angst):
11.05625053 6.38924786 29.04492571
9.67158071 8.78759243 29.04284410
8.28673188 6.38961886 29.04302481
6.89955326 8.79014769 29.03788369
12.44326284 3.98750982 0.00053631
11.05693036 1.58864408 29.04358029
9.67220588 3.98701189 29.04083861
2.74273723 1.58905551 0.00227509
15.21344400 8.79096650 29.03834214
13.82729351 6.38888511 29.04676473
12.44270757 8.78846530 29.04084675
5.51315670 6.38950566 29.04238507
8.28688143 1.58606415 29.04236648
6.89978557 3.98668831 29.04268635
5.51326035 1.58622344 29.05099243
4.12643064 3.98683925 29.05172891
12.44331209 7.18542525 2.28966928
11.06031727 4.78763940 2.28995312
9.67322463 7.18693106 2.29240718
13.83444031 4.78435049 2.30626111
11.05656869 9.58684193 2.29063062
4.12985190 2.39194764 2.31067214
8.28976584 9.58966603 2.28779075
12.45637771 2.39287515 2.30445754
8.28772051 4.78678400 2.28133182
6.90184039 7.18939021 2.28141462
5.51213351 4.78570719 2.29157424
15.21492118 7.18390091 2.28435908
9.67577255 2.38655302 2.28868789
13.83000201 9.59017424 2.28735787
6.89479271 2.38855859 2.28974481
16.60369516 9.59354774 2.28247823
5.50394352 3.18842566 4.55775232
4.13062984 5.58441449 4.55525847
2.75998533 3.19380377 4.59247054
12.44282667 5.58393489 4.55010137
6.90280212 0.78695963 4.54355615
11.06189208 7.98539794 4.54441901
4.12820002 0.78107504 4.55223498
13.83421754 7.99008148 4.53531370
9.67525222 5.58003264 4.54287197
8.29125658 3.17832782 4.52925685
6.90671177 5.59223062 4.52691987
11.06635166 3.18091438 4.54367236
8.28626284 7.98981283 4.53857134
1.36060806 0.79042137 4.54464591
5.51355720 7.99680342 4.52486354
9.67639443 0.78706736 4.54601660
6.90895688 3.98111443 6.77462556
5.51666929 1.56420702 6.84326275
4.10904987 3.98865538 6.91002228
8.28972943 1.57766050 6.85145146
5.52634113 6.41073043 6.80977636
15.21743717 8.78884284 6.84209571
13.81660979 6.40379544 6.83437300
12.44526232 8.78319694 6.84489230
2.73693313 1.56560107 6.85796327
12.42352916 3.98445922 6.85575819
11.05783416 1.58030534 6.85007583
9.67815994 3.98143598 6.84192518
9.67389582 8.77865119 6.84758284
8.29653237 6.38804824 6.84412706
6.90412750 8.78472512 6.83913702
11.05584652 6.38456826 6.84914528
7.62408154 3.47205131 9.30827553
7.52246826 5.02719429 9.14760669
5.28021380 4.30908872 9.33719401
4.04559410 5.28380919 9.26929387
7.02248008 4.23569572 9.49239605
4.28556922 4.33031119 9.20272696
8.69578617 4.35196534 11.76831017
6.56496812 5.59241103 12.15183976
7.24312629 4.32736726 12.00885919
--------------------------------------------------------------------------------------------------------
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 4708 (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) : 0.4215124E+04 (-0.2537939E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem
Tr[quadrupol] -14401.716466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010688 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64152164
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400445.01208069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27628183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00103137
eigenvalues EBANDS = 2462.84408935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.12410119 eV
energy without entropy = 4215.12513256 energy(sigma->0) = 4215.12444498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4321189E+04 (-0.3927177E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem
Tr[quadrupol] -14401.716466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010688 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64152164
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400445.01208069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27628183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00158121
eigenvalues EBANDS = -1858.34439934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.06493734 eV
energy without entropy = -106.06335613 energy(sigma->0) = -106.06441027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3213339E+03 (-0.3004265E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem
Tr[quadrupol] -14401.716466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010688 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64152164
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400445.01208069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27628183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01308981
eigenvalues EBANDS = -2179.69292675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.39879373 eV
energy without entropy = -427.41188355 energy(sigma->0) = -427.40315700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8481216E+01 (-0.8383920E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem
Tr[quadrupol] -14401.716466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010688 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64152164
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400445.01208069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27628183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01384999
eigenvalues EBANDS = -2188.17490267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.88000946 eV
energy without entropy = -435.89385946 energy(sigma->0) = -435.88462613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2796589E+00 (-0.2789394E+00)
number of electron 674.0000009 magnetization 69.8749177
augmentation part 188.3416147 magnetization 53.6331585
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem
Tr[quadrupol] -14401.716466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99309E+01 rms(broyden)= 0.99305E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64152164
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400445.01208069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27628183
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01386293
eigenvalues EBANDS = -2188.45457454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.15966839 eV
energy without entropy = -436.17353133 energy(sigma->0) = -436.16428937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4762756E+02 (-0.1093866E+02)
number of electron 674.0000009 magnetization 67.0907627
augmentation part 199.5104934 magnetization 50.7091047
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.795815 electrons x Angstroem
Tr[quadrupol] -14388.591175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018528 eV
added-field ion interaction 37.861739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72012E+01 rms(broyden)= 0.72005E+01
rms(prec ) = 0.76897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.49542124
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399582.19379843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86826898
PAW double counting = 52054.39900702 -50346.27446207
entropy T*S EENTRO = 0.01634727
eigenvalues EBANDS = -2956.36629345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53211271 eV
energy without entropy = -388.54845997 energy(sigma->0) = -388.53756179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.3789134E+03 (-0.4023948E+02)
number of electron 674.0000008 magnetization 65.5201626
augmentation part 182.3419886 magnetization 46.7126350
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.305553 electrons x Angstroem
Tr[quadrupol] -14403.516603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.163187 eV
added-field ion interaction -243.553090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14295E+02 rms(broyden)= 0.14294E+02
rms(prec ) = 0.19149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
1.0743 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.93593319
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400497.96945074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.59657189
PAW double counting = 55976.25493342 -54301.04562715
entropy T*S EENTRO = 0.00001515
eigenvalues EBANDS = -2095.74124149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -767.44546900 eV
energy without entropy = -767.44548415 energy(sigma->0) = -767.44547405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) : 0.2699296E+03 (-0.1132540E+02)
number of electron 674.0000009 magnetization 62.6965091
augmentation part 196.2092078 magnetization 50.1441938
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.436265 electrons x Angstroem
Tr[quadrupol] -14406.657951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173641 eV
added-field ion interaction 86.832284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90352E+01 rms(broyden)= 0.90349E+01
rms(prec ) = 0.10314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
1.4128 0.3412 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.31085260
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400207.92029822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.69023611
PAW double counting = 57914.53244105 -56263.70159146
entropy T*S EENTRO = 0.01409071
eigenvalues EBANDS = -2422.96497237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.51584485 eV
energy without entropy = -497.52993557 energy(sigma->0) = -497.52054176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.9287808E+02 (-0.6813531E+01)
number of electron 674.0000009 magnetization 60.2769367
augmentation part 200.9699828 magnetization 48.2926519
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.115272 electrons x Angstroem
Tr[quadrupol] -14384.238736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -4.796316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52377E+01 rms(broyden)= 0.52374E+01
rms(prec ) = 0.67721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
1.7446 0.5923 0.3905 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85550460
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399577.70400032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16758540
PAW double counting = 60666.42025185 -59045.54376085
entropy T*S EENTRO = -0.00418277
eigenvalues EBANDS = -2843.35255558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.63776093 eV
energy without entropy = -404.63357816 energy(sigma->0) = -404.63636667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.1303603E+02 (-0.4206847E+01)
number of electron 674.0000009 magnetization 58.6987483
augmentation part 200.3675389 magnetization 43.2777189
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.865351 electrons x Angstroem
Tr[quadrupol] -14402.714802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101795 eV
added-field ion interaction -66.484023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44257E+01 rms(broyden)= 0.44254E+01
rms(prec ) = 0.61035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
1.9077 0.6364 0.3786 0.3786 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.06639190
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400048.95030229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37387758
PAW double counting = 61262.61577660 -59636.17258258
entropy T*S EENTRO = -0.00709788
eigenvalues EBANDS = -2305.05119294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60173288 eV
energy without entropy = -391.59463500 energy(sigma->0) = -391.59936692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.4509454E+01 (-0.2217362E+01)
number of electron 674.0000009 magnetization 56.9319306
augmentation part 199.8574228 magnetization 41.6336893
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.244670 electrons x Angstroem
Tr[quadrupol] -14414.164447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001751 eV
added-field ion interaction -9.450420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44693E+01 rms(broyden)= 0.44690E+01
rms(prec ) = 0.57859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
2.2048 0.7232 0.4052 0.4052 0.1284 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20003807
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400264.85163615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90015962
PAW double counting = 61750.24996162 -60125.58200326
entropy T*S EENTRO = -0.00352100
eigenvalues EBANDS = -2141.52867421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.09227858 eV
energy without entropy = -387.08875758 energy(sigma->0) = -387.09110491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9970
total energy-change (2. order) : 0.1119735E+02 (-0.7638262E+00)
number of electron 674.0000009 magnetization 56.0292620
augmentation part 200.6387741 magnetization 40.4926888
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.497301 electrons x Angstroem
Tr[quadrupol] -14405.560390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007235 eV
added-field ion interaction 20.692103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27273E+01 rms(broyden)= 0.27265E+01
rms(prec ) = 0.33976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.0566 0.6485 0.6485 0.3684 0.3684 0.1276 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.33707771
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400071.32210905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.68694782
PAW double counting = 62495.39036837 -60879.83343083
entropy T*S EENTRO = -0.00472265
eigenvalues EBANDS = -2342.67245331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89492521 eV
energy without entropy = -375.89020256 energy(sigma->0) = -375.89335099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.3480870E+00 (-0.2884528E+00)
number of electron 674.0000009 magnetization 55.3569549
augmentation part 200.9624128 magnetization 39.2411875
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.628474 electrons x Angstroem
Tr[quadrupol] -14401.217236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011555 eV
added-field ion interaction 18.649533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22742E+01 rms(broyden)= 0.22741E+01
rms(prec ) = 0.29347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.0744 0.5524 0.5524 0.5352 0.3686 0.3686 0.1278 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.29018771
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399978.32790953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19546096
PAW double counting = 62120.73733398 -60501.75568725
entropy T*S EENTRO = -0.00132293
eigenvalues EBANDS = -2436.20829783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54683816 eV
energy without entropy = -375.54551522 energy(sigma->0) = -375.54639718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.3960482E+00 (-0.1292061E+00)
number of electron 674.0000009 magnetization 53.9565167
augmentation part 200.9875006 magnetization 38.2815406
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.632065 electrons x Angstroem
Tr[quadrupol] -14398.767413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011688 eV
added-field ion interaction 24.413628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14896E+01 rms(broyden)= 0.14895E+01
rms(prec ) = 0.17454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.1353 0.7704 0.7704 0.6355 0.3716 0.3716 0.1278 0.2380 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.05414983
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399920.19323835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16673954
PAW double counting = 62122.41948794 -60503.43463730
entropy T*S EENTRO = -0.01479102
eigenvalues EBANDS = -2497.67189731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15078993 eV
energy without entropy = -375.13599891 energy(sigma->0) = -375.14585959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.3344206E+01 (-0.1137091E+00)
number of electron 674.0000009 magnetization 51.6905927
augmentation part 201.1005807 magnetization 35.7302579
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.661440 electrons x Angstroem
Tr[quadrupol] -14393.843553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012799 eV
added-field ion interaction 19.627764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12831E+01 rms(broyden)= 0.12830E+01
rms(prec ) = 0.14619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.0936 0.9038 0.9038 0.5461 0.5461 0.3682 0.3682 0.1278 0.2134 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.26717451
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399838.67381246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02192872
PAW double counting = 62234.69165258 -60616.91925291
entropy T*S EENTRO = -0.00934651
eigenvalues EBANDS = -2573.39673643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.49499577 eV
energy without entropy = -378.48564925 energy(sigma->0) = -378.49188026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.6151647E+01 (-0.1412850E+00)
number of electron 674.0000009 magnetization 49.5643249
augmentation part 200.8328943 magnetization 34.7228615
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.688400 electrons x Angstroem
Tr[quadrupol] -14393.152276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013864 eV
added-field ion interaction 18.373853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15943E+01 rms(broyden)= 0.15943E+01
rms(prec ) = 0.19697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
1.7794 1.0873 1.0873 0.7041 0.7041 0.3491 0.3491 0.3551 0.1278 0.2361
0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.01219929
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399848.26606792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92538986
PAW double counting = 62202.97011910 -60583.67712023
entropy T*S EENTRO = -0.02051956
eigenvalues EBANDS = -2567.11403994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.64664268 eV
energy without entropy = -384.62612312 energy(sigma->0) = -384.63980283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.2402702E+01 (-0.1164377E+00)
number of electron 674.0000009 magnetization 47.3112989
augmentation part 200.4566159 magnetization 31.8286352
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.622973 electrons x Angstroem
Tr[quadrupol] -14395.061876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011354 eV
added-field ion interaction 16.627580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10671E+01 rms(broyden)= 0.10670E+01
rms(prec ) = 0.13164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
1.8129 1.8129 0.8660 0.7056 0.7056 0.5960 0.3520 0.3520 0.1278 0.2452
0.2206 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.26843569
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399907.19705115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24512820
PAW double counting = 62075.70299105 -60453.72048064
entropy T*S EENTRO = -0.01030078
eigenvalues EBANDS = -2509.86146330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.04934421 eV
energy without entropy = -387.03904343 energy(sigma->0) = -387.04591062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10771
total energy-change (2. order) :-0.3854899E+01 (-0.9576227E-01)
number of electron 674.0000009 magnetization 44.6148443
augmentation part 200.2746291 magnetization 29.9047834
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.619587 electrons x Angstroem
Tr[quadrupol] -14396.205741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011231 eV
added-field ion interaction 16.537210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76383E+00 rms(broyden)= 0.76380E+00
rms(prec ) = 0.87508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
1.9666 1.9666 0.9649 0.6807 0.6807 0.6243 0.3617 0.3617 0.3622 0.1278
0.2383 0.2199 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.17818939
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399937.75891471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.29511866
PAW double counting = 62049.99103785 -60427.26845363
entropy T*S EENTRO = -0.00740724
eigenvalues EBANDS = -2480.85721061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90424356 eV
energy without entropy = -390.89683632 energy(sigma->0) = -390.90177448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.3693312E+01 (-0.7947334E-01)
number of electron 674.0000009 magnetization 40.6515750
augmentation part 200.3288022 magnetization 26.7554480
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.688146 electrons x Angstroem
Tr[quadrupol] -14395.959730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013854 eV
added-field ion interaction 18.367076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62157E+00 rms(broyden)= 0.62155E+00
rms(prec ) = 0.68926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
2.1781 2.1781 0.7239 0.7239 0.9269 0.9269 0.6216 0.3584 0.3584 0.1278
0.3224 0.2369 0.2214 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.00543248
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399927.42942225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.54169017
PAW double counting = 62057.67485948 -60435.48639142
entropy T*S EENTRO = -0.01340487
eigenvalues EBANDS = -2493.41371545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.59755512 eV
energy without entropy = -394.58415026 energy(sigma->0) = -394.59308683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.4209895E+01 (-0.1558337E+00)
number of electron 674.0000009 magnetization 37.1852200
augmentation part 200.4717535 magnetization 24.8263471
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.782181 electrons x Angstroem
Tr[quadrupol] -14395.786406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017899 eV
added-field ion interaction 37.213063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66420E+00 rms(broyden)= 0.66419E+00
rms(prec ) = 0.72747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
2.4672 2.1331 1.0904 1.0904 0.7333 0.7333 0.4767 0.4767 0.3565 0.3565
0.1278 0.3112 0.2349 0.2190 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.84737401
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399898.07702510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.72160633
PAW double counting = 62014.80118359 -60393.16156887
entropy T*S EENTRO = -0.01801019
eigenvalues EBANDS = -2542.44440702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.80745051 eV
energy without entropy = -398.78944032 energy(sigma->0) = -398.80144712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.2868957E+01 (-0.1181618E+00)
number of electron 674.0000009 magnetization 34.3753145
augmentation part 200.4940548 magnetization 23.2862454
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.792990 electrons x Angstroem
Tr[quadrupol] -14395.692757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018397 eV
added-field ion interaction 40.093319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67113E+00 rms(broyden)= 0.67112E+00
rms(prec ) = 0.75184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
2.8447 2.1777 1.2542 1.2542 0.7050 0.7050 0.6019 0.6019 0.3563 0.3563
0.3622 0.1278 0.2668 0.2375 0.2202 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.72713196
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399886.13453669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.87279871
PAW double counting = 61956.43482026 -60334.81181657
entropy T*S EENTRO = -0.01672504
eigenvalues EBANDS = -2558.27147648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67640710 eV
energy without entropy = -401.65968206 energy(sigma->0) = -401.67083209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.2517430E+01 (-0.7577135E-01)
number of electron 674.0000009 magnetization 29.9955293
augmentation part 200.3816721 magnetization 19.8768163
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.742122 electrons x Angstroem
Tr[quadrupol] -14395.952738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016112 eV
added-field ion interaction 35.307249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70077E+00 rms(broyden)= 0.70076E+00
rms(prec ) = 0.81173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8374
3.9666 2.2408 1.4205 1.4205 0.7002 0.7002 0.6654 0.6654 0.4519 0.3572
0.3572 0.1278 0.2947 0.1847 0.2424 0.2167 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.94334693
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399893.03055497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.13267509
PAW double counting = 61895.81826065 -60273.87485738
entropy T*S EENTRO = -0.01356501
eigenvalues EBANDS = -2547.69253890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.19383685 eV
energy without entropy = -404.18027184 energy(sigma->0) = -404.18931518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12280
total energy-change (2. order) :-0.3075291E+01 (-0.1295681E+00)
number of electron 674.0000009 magnetization 25.9292944
augmentation part 200.2034357 magnetization 17.7160696
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.602792 electrons x Angstroem
Tr[quadrupol] -14397.015810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010630 eV
added-field ion interaction 26.879973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78351E+00 rms(broyden)= 0.78350E+00
rms(prec ) = 0.94502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
5.1946 2.3785 1.4809 1.4809 0.7108 0.7108 0.6899 0.6899 0.5880 0.3569
0.3569 0.1278 0.3156 0.2983 0.2343 0.2196 0.1855 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.52155286
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399915.32232370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96756599
PAW double counting = 61798.62992822 -60176.20446253
entropy T*S EENTRO = -0.02385501
eigenvalues EBANDS = -2518.36092995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26912739 eV
energy without entropy = -407.24527238 energy(sigma->0) = -407.26117572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) :-0.2035594E+01 (-0.8481355E-01)
number of electron 674.0000009 magnetization 23.9237392
augmentation part 200.0934459 magnetization 17.6316322
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.420756 electrons x Angstroem
Tr[quadrupol] -14398.828054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005179 eV
added-field ion interaction 16.251784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76125E+00 rms(broyden)= 0.76124E+00
rms(prec ) = 0.90648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
5.3057 2.4074 1.4883 1.4883 0.7121 0.7121 0.6937 0.6937 0.5843 0.3569
0.3569 0.1278 0.3048 0.3048 0.2338 0.2195 0.1848 0.1848 0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.89881429
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399946.51136287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36269253
PAW double counting = 61702.54586775 -60079.78298071
entropy T*S EENTRO = -0.02316188
eigenvalues EBANDS = -2477.31798741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30472156 eV
energy without entropy = -409.28155968 energy(sigma->0) = -409.29700093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.7974999E+00 (-0.1907806E-01)
number of electron 674.0000009 magnetization 23.5887295
augmentation part 200.0545010 magnetization 18.1385360
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.354339 electrons x Angstroem
Tr[quadrupol] -14400.846349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003673 eV
added-field ion interaction 28.487378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66284E+00 rms(broyden)= 0.66283E+00
rms(prec ) = 0.76788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
5.2840 2.4006 1.4852 1.4852 0.7125 0.7125 0.6950 0.6950 0.5971 0.3569
0.3569 0.2096 0.3086 0.3086 0.1278 0.2332 0.2194 0.1844 0.1844 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.13591479
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399964.34222018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63694050
PAW double counting = 61651.31566823 -60028.34059811
entropy T*S EENTRO = -0.02295507
eigenvalues EBANDS = -2472.00836839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10222150 eV
energy without entropy = -410.07926642 energy(sigma->0) = -410.09456980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.4281104E+00 (-0.2145670E-02)
number of electron 674.0000009 magnetization 22.8123585
augmentation part 200.0473408 magnetization 17.5253119
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.357501 electrons x Angstroem
Tr[quadrupol] -14401.415488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003739 eV
added-field ion interaction 35.141514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64612E+00 rms(broyden)= 0.64612E+00
rms(prec ) = 0.74158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
5.3792 2.4117 1.4887 1.4887 0.7106 0.7106 0.6958 0.6958 0.6032 0.4628
0.4628 0.3569 0.3569 0.1278 0.3299 0.3002 0.2324 0.2211 0.2211 0.1850
0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.78998426
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399967.68387372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21652114
PAW double counting = 61645.56052011 -60022.56431964
entropy T*S EENTRO = -0.02302393
eigenvalues EBANDS = -2475.34953688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53033193 eV
energy without entropy = -410.50730800 energy(sigma->0) = -410.52265729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.4267498E+00 (-0.1967208E-02)
number of electron 674.0000009 magnetization 21.0275524
augmentation part 200.0391736 magnetization 16.1174511
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.269544 electrons x Angstroem
Tr[quadrupol] -14400.970580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002126 eV
added-field ion interaction 17.649178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70363E+00 rms(broyden)= 0.70363E+00
rms(prec ) = 0.83039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
5.5065 2.4236 1.4941 1.4941 0.7066 0.7066 0.7100 0.7100 0.6962 0.6962
0.6104 0.3569 0.3569 0.3333 0.3003 0.1278 0.2323 0.2185 0.2185 0.1854
0.1817 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.29926221
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399972.57922926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87580535
PAW double counting = 61631.83665269 -60008.81011081
entropy T*S EENTRO = -0.01861037
eigenvalues EBANDS = -2453.08424826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95708171 eV
energy without entropy = -410.93847133 energy(sigma->0) = -410.95087825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11907
total energy-change (2. order) :-0.2788242E+00 (-0.5829362E-02)
number of electron 674.0000009 magnetization 20.4781417
augmentation part 200.0294980 magnetization 16.3844652
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.166814 electrons x Angstroem
Tr[quadrupol] -14401.547342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000814 eV
added-field ion interaction 7.438635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73308E+00 rms(broyden)= 0.73308E+00
rms(prec ) = 0.87435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
5.4964 2.4231 1.4934 1.4934 0.6741 0.6741 0.7098 0.7098 0.6963 0.6963
0.6107 0.3569 0.3569 0.3340 0.3002 0.1278 0.2320 0.2195 0.2195 0.1855
0.1818 0.1603 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.09003020
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399983.27171202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65174220
PAW double counting = 61603.99733129 -59980.94698564
entropy T*S EENTRO = -0.01407019
eigenvalues EBANDS = -2432.26563848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23590589 eV
energy without entropy = -411.22183570 energy(sigma->0) = -411.23121583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.6433998E-01 (-0.6667401E-03)
number of electron 674.0000009 magnetization 21.1883637
augmentation part 200.0226185 magnetization 17.3388694
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.143883 electrons x Angstroem
Tr[quadrupol] -14401.784659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 4.698920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71872E+00 rms(broyden)= 0.71872E+00
rms(prec ) = 0.85259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
5.5009 2.4187 1.4933 1.4933 1.0347 1.0347 0.7115 0.7115 0.6948 0.6948
0.6121 0.3543 0.3543 0.3569 0.3569 0.3379 0.1278 0.2994 0.2201 0.2332
0.2332 0.1850 0.1833 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35052368
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399987.19000084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70450310
PAW double counting = 61598.40046259 -59975.35212981
entropy T*S EENTRO = -0.01284864
eigenvalues EBANDS = -2425.59547273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17156591 eV
energy without entropy = -411.15871727 energy(sigma->0) = -411.16728303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) : 0.1298411E+00 (-0.4569341E-03)
number of electron 674.0000009 magnetization 22.4886109
augmentation part 200.0361023 magnetization 18.2859194
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.165587 electrons x Angstroem
Tr[quadrupol] -14401.381993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000802 eV
added-field ion interaction 5.407733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73756E+00 rms(broyden)= 0.73756E+00
rms(prec ) = 0.88232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
5.4847 2.4257 1.9953 1.5016 1.5016 0.9279 0.9279 0.7102 0.7102 0.6908
0.6908 0.6092 0.3568 0.3568 0.3795 0.3795 0.1278 0.3348 0.2989 0.2371
0.2371 0.2199 0.1846 0.1838 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05914008
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399981.92780138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86611760
PAW double counting = 61602.79778785 -59979.75117981
entropy T*S EENTRO = -0.01444269
eigenvalues EBANDS = -2431.59474324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04172485 eV
energy without entropy = -411.02728216 energy(sigma->0) = -411.03691062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) : 0.2840354E+00 (-0.1437013E-02)
number of electron 674.0000009 magnetization 22.7368572
augmentation part 200.0375360 magnetization 17.9354216
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.207210 electrons x Angstroem
Tr[quadrupol] -14400.842287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001256 eV
added-field ion interaction 6.767065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73444E+00 rms(broyden)= 0.73444E+00
rms(prec ) = 0.87526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
5.4296 3.3310 2.4293 1.5092 1.5092 1.0416 1.0416 0.7115 0.7115 0.6862
0.6862 0.6078 0.4254 0.4254 0.3569 0.3569 0.3384 0.1278 0.2983 0.2372
0.2372 0.2199 0.1847 0.1837 0.1658 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41801815
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399976.23159463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18830599
PAW double counting = 61613.64126905 -59990.57537338
entropy T*S EENTRO = -0.01752577
eigenvalues EBANDS = -2438.70418562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75768947 eV
energy without entropy = -410.74016371 energy(sigma->0) = -410.75184755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.4762565E-01 (-0.1170931E-03)
number of electron 674.0000009 magnetization 23.4975608
augmentation part 200.0369529 magnetization 18.5798619
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.214365 electrons x Angstroem
Tr[quadrupol] -14400.769084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001344 eV
added-field ion interaction 7.000726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72946E+00 rms(broyden)= 0.72946E+00
rms(prec ) = 0.86797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
5.9001 5.4815 2.4493 1.5279 1.5279 1.1995 1.1995 0.7136 0.7136 0.6866
0.6866 0.6080 0.4865 0.4865 0.3569 0.3569 0.3427 0.1278 0.2997 0.2471
0.2471 0.2342 0.2198 0.1907 0.1849 0.1828 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65159132
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399975.63643608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14526300
PAW double counting = 61616.06871267 -59992.99696491
entropy T*S EENTRO = -0.01812971
eigenvalues EBANDS = -2439.54274815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80531513 eV
energy without entropy = -410.78718542 energy(sigma->0) = -410.79927189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11724
total energy-change (2. order) : 0.4009244E-01 (-0.4316546E-03)
number of electron 674.0000009 magnetization 26.8697541
augmentation part 200.0335559 magnetization 21.5695578
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.227214 electrons x Angstroem
Tr[quadrupol] -14400.595892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction 7.420327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71696E+00 rms(broyden)= 0.71696E+00
rms(prec ) = 0.85068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
10.3675 5.9706 2.4640 1.5322 1.5322 1.3795 1.3795 0.7156 0.7156 0.7017
0.7017 0.6222 0.6222 0.6259 0.3569 0.3569 0.3750 0.3750 0.1278 0.2968
0.2798 0.2409 0.2355 0.2199 0.1845 0.1838 0.1672 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.07102687
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399974.66004715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21701708
PAW double counting = 61620.94517428 -59997.85032185
entropy T*S EENTRO = -0.01991129
eigenvalues EBANDS = -2440.99155736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76522269 eV
energy without entropy = -410.74531140 energy(sigma->0) = -410.75858559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16641
total energy-change (2. order) : 0.8264352E-02 (-0.1115511E-01)
number of electron 674.0000009 magnetization 32.4251695
augmentation part 200.0494359 magnetization 25.1760910
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.187959 electrons x Angstroem
Tr[quadrupol] -14400.328766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001034 eV
added-field ion interaction 5.016747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68658E+00 rms(broyden)= 0.68657E+00
rms(prec ) = 0.82635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
14.7882 6.9751 2.2942 1.7227 1.7227 1.3856 1.3856 0.7149 0.7149 0.8338
0.8338 0.6853 0.6853 0.6473 0.4876 0.3569 0.3569 0.3791 0.1278 0.3228
0.2965 0.2464 0.2464 0.2351 0.2199 0.1845 0.1838 0.1668 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66792269
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399976.16245492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54225244
PAW double counting = 61623.56841392 -60000.35384902
entropy T*S EENTRO = -0.01854941
eigenvalues EBANDS = -2437.52409077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75695833 eV
energy without entropy = -410.73840893 energy(sigma->0) = -410.75077520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17896
total energy-change (2. order) :-0.6039060E+00 (-0.3576488E-01)
number of electron 674.0000009 magnetization 36.6079226
augmentation part 200.0682252 magnetization 26.9179698
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.074947 electrons x Angstroem
Tr[quadrupol] -14401.239477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 4.907347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74315E+00 rms(broyden)= 0.74314E+00
rms(prec ) = 0.85356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
15.9147 6.9017 2.2965 1.7767 1.7767 1.3756 1.3756 0.7148 0.7148 0.8478
0.8478 0.6866 0.6866 0.6393 0.4753 0.3569 0.3569 0.3838 0.1278 0.3256
0.2967 0.2463 0.2463 0.2351 0.2199 0.1845 0.1839 0.1668 0.1636 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55939236
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399992.19749916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63443466
PAW double counting = 61654.60475378 -60031.50274760
entropy T*S EENTRO = -0.01535341
eigenvalues EBANDS = -2421.96724174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36086436 eV
energy without entropy = -411.34551095 energy(sigma->0) = -411.35574656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16027
total energy-change (2. order) : 0.1634963E+00 (-0.6447601E-02)
number of electron 674.0000009 magnetization 21.8411039
augmentation part 200.0519558 magnetization 11.5004362
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.141970 electrons x Angstroem
Tr[quadrupol] -14400.869940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction 12.260950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88790E+00 rms(broyden)= 0.88790E+00
rms(prec ) = 0.96642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
8.3883 6.8830 2.1651 1.6712 1.6712 1.1161 1.3557 1.3557 0.7152 0.7152
0.7932 0.7932 0.7904 0.6433 0.6433 0.5204 0.3569 0.3569 0.3769 0.1278
0.3372 0.2983 0.2803 0.2199 0.2474 0.2344 0.2378 0.1845 0.1838 0.1667
0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.91256998
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399986.74978636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12941393
PAW double counting = 61684.07203012 -60060.97319019
entropy T*S EENTRO = 0.00018657
eigenvalues EBANDS = -2435.11198888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19736810 eV
energy without entropy = -411.19755466 energy(sigma->0) = -411.19743028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17895
total energy-change (2. order) :-0.1101028E+01 (-0.6271789E-01)
number of electron 674.0000009 magnetization 17.0759679
augmentation part 200.0111161 magnetization 11.5966725
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.075445 electrons x Angstroem
Tr[quadrupol] -14404.378482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -4.039549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59845E+00 rms(broyden)= 0.59841E+00
rms(prec ) = 0.65479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
9.7720 5.9285 1.7616 2.0817 1.9050 1.9050 1.2803 1.2803 0.9788 0.9788
0.7149 0.7149 0.6334 0.6334 0.5829 0.5829 0.5490 0.3569 0.3569 0.3669
0.1278 0.3130 0.2966 0.2536 0.2423 0.2350 0.2199 0.1845 0.1838 0.2022
0.1667 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61249446
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400031.17639555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97530067
PAW double counting = 61611.35063846 -59988.40995752
entropy T*S EENTRO = -0.02546198
eigenvalues EBANDS = -2373.14841132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29839604 eV
energy without entropy = -412.27293406 energy(sigma->0) = -412.28990872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17630
total energy-change (2. order) :-0.1784462E+01 (-0.2112608E-01)
number of electron 674.0000009 magnetization 9.5727541
augmentation part 199.9170442 magnetization 6.2163080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.256641 electrons x Angstroem
Tr[quadrupol] -14407.667848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001927 eV
added-field ion interaction -9.147071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56769E+00 rms(broyden)= 0.56767E+00
rms(prec ) = 0.58252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
11.9649 3.6936 3.6936 2.0618 1.9606 1.9606 1.2505 1.2505 1.1171 1.1171
0.7148 0.7148 0.6444 0.6444 0.5703 0.5703 0.5257 0.3569 0.3569 0.3583
0.3583 0.1278 0.3386 0.2966 0.2501 0.2430 0.2352 0.2199 0.1845 0.1838
0.1873 0.1667 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50321145
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400076.15474310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12899574
PAW double counting = 61605.41656726 -59982.57429216
entropy T*S EENTRO = -0.01488715
eigenvalues EBANDS = -2322.91110648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08285772 eV
energy without entropy = -414.06797056 energy(sigma->0) = -414.07789533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17623
total energy-change (2. order) :-0.1528872E+01 (-0.2445196E-01)
number of electron 674.0000009 magnetization 4.0058216
augmentation part 199.8968437 magnetization 2.4749324
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.513805 electrons x Angstroem
Tr[quadrupol] -14411.876554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007723 eV
added-field ion interaction -13.713819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53113E+00 rms(broyden)= 0.53111E+00
rms(prec ) = 0.65136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
15.1072 3.4710 3.4710 2.1178 2.1178 2.0446 1.2812 1.2812 1.1024 1.1024
0.7148 0.7148 0.6499 0.6499 0.5597 0.5597 0.5261 0.5261 0.3569 0.3569
0.3867 0.3410 0.1278 0.3034 0.2890 0.2526 0.2426 0.2352 0.2199 0.1844
0.1841 0.1832 0.1667 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.93066706
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400124.80729157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67109162
PAW double counting = 61544.42525827 -59921.56401221
entropy T*S EENTRO = 0.01256507
eigenvalues EBANDS = -2269.80340490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61172992 eV
energy without entropy = -415.62429499 energy(sigma->0) = -415.61591827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16605
total energy-change (2. order) : 0.1274080E+00 (-0.8275965E-02)
number of electron 674.0000009 magnetization 3.3366136
augmentation part 199.9320224 magnetization 2.6669577
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.656056 electrons x Angstroem
Tr[quadrupol] -14412.996774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012592 eV
added-field ion interaction -37.084845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43344E+00 rms(broyden)= 0.43343E+00
rms(prec ) = 0.54936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
15.9055 3.3507 3.3507 2.2248 2.2248 1.9935 1.2971 1.2971 1.0832 1.0832
0.7148 0.7148 0.6441 0.6441 0.5914 0.4951 0.4951 0.4923 0.4923 0.3569
0.3569 0.1278 0.3499 0.3499 0.2994 0.2994 0.2199 0.2508 0.2351 0.2425
0.1845 0.1839 0.1834 0.1667 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.55477257
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400139.00060251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64465098
PAW double counting = 61514.74457158 -59892.04570371
entropy T*S EENTRO = 0.00770353
eigenvalues EBANDS = -2231.91311111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48432195 eV
energy without entropy = -415.49202547 energy(sigma->0) = -415.48688979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13321
total energy-change (2. order) :-0.5272981E-01 (-0.9644444E-03)
number of electron 674.0000009 magnetization 4.1244931
augmentation part 199.9548941 magnetization 3.6366247
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.652031 electrons x Angstroem
Tr[quadrupol] -14412.374548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012438 eV
added-field ion interaction -46.584364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38688E+00 rms(broyden)= 0.38688E+00
rms(prec ) = 0.48443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
16.3112 3.3718 3.3718 2.2857 2.2857 1.8894 1.3342 1.3342 1.0789 1.0789
0.7150 0.7150 0.6557 0.6557 0.6278 0.6278 0.5865 0.5633 0.5633 0.3569
0.3569 0.3715 0.3715 0.1278 0.3117 0.2972 0.2199 0.2522 0.2522 0.2352
0.2416 0.1630 0.1667 0.1845 0.1840 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.05540841
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400133.37575267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51267426
PAW double counting = 61526.83026123 -59904.27695285
entropy T*S EENTRO = 0.00686052
eigenvalues EBANDS = -2227.81294739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53705175 eV
energy without entropy = -415.54391227 energy(sigma->0) = -415.53933859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14433
total energy-change (2. order) :-0.3166895E+00 (-0.1541831E-02)
number of electron 674.0000009 magnetization 4.5454343
augmentation part 199.9834546 magnetization 3.9073603
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.625052 electrons x Angstroem
Tr[quadrupol] -14411.512743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011430 eV
added-field ion interaction -50.251596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32183E+00 rms(broyden)= 0.32183E+00
rms(prec ) = 0.38805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
17.8371 3.3712 3.3712 2.3897 2.3897 1.5234 1.5234 1.5262 1.1013 1.1013
0.8716 0.8716 0.7152 0.7152 0.6042 0.6042 0.5934 0.5934 0.5764 0.4883
0.3569 0.3569 0.3733 0.3381 0.1278 0.3048 0.2936 0.2518 0.2426 0.2352
0.2199 0.1630 0.1667 0.1838 0.1838 0.1845 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.38918396
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400118.01144933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09888741
PAW double counting = 61558.87736063 -59936.55299045
entropy T*S EENTRO = 0.00643539
eigenvalues EBANDS = -2239.18456561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85374126 eV
energy without entropy = -415.86017665 energy(sigma->0) = -415.85588639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15600
total energy-change (2. order) :-0.5083076E+00 (-0.3053858E-02)
number of electron 674.0000009 magnetization 3.2032025
augmentation part 200.0269705 magnetization 2.4483939
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.641398 electrons x Angstroem
Tr[quadrupol] -14411.458209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012035 eV
added-field ion interaction -32.428881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22953E+00 rms(broyden)= 0.22952E+00
rms(prec ) = 0.24812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
19.7419 3.1815 3.1815 2.4811 2.4811 1.7504 1.7504 1.3456 1.1957 1.1957
0.7151 0.7151 0.8108 0.8108 0.6409 0.6409 0.6103 0.6103 0.5897 0.5320
0.3569 0.3569 0.3791 0.3544 0.1278 0.3120 0.2942 0.2604 0.2519 0.2427
0.2351 0.2199 0.1845 0.1841 0.1835 0.1630 0.1667 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.21129303
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400093.16759306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41385066
PAW double counting = 61604.12714211 -59982.19853587
entropy T*S EENTRO = 0.00605249
eigenvalues EBANDS = -2281.27765495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36204886 eV
energy without entropy = -416.36810135 energy(sigma->0) = -416.36406636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14524
total energy-change (2. order) :-0.4537449E+00 (-0.1796263E-02)
number of electron 674.0000009 magnetization 1.4857621
augmentation part 200.0565377 magnetization 1.0034383
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.585818 electrons x Angstroem
Tr[quadrupol] -14411.527651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010040 eV
added-field ion interaction -20.879478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18412E+00 rms(broyden)= 0.18412E+00
rms(prec ) = 0.21405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
21.7965 2.8987 2.8987 2.4321 2.4321 1.9956 1.9956 1.4316 1.2571 1.2571
0.7151 0.7151 0.7462 0.7462 0.7639 0.7639 0.6188 0.6188 0.5891 0.5071
0.5071 0.3569 0.3569 0.3690 0.3559 0.1278 0.3068 0.2955 0.2199 0.2351
0.2530 0.2530 0.2423 0.1844 0.1841 0.1834 0.1630 0.1667 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.76269139
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400077.67616951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82184139
PAW double counting = 61615.33701373 -59993.61181243
entropy T*S EENTRO = 0.00528857
eigenvalues EBANDS = -2307.97804366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81579378 eV
energy without entropy = -416.82108235 energy(sigma->0) = -416.81755664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14500
total energy-change (2. order) :-0.1441000E+00 (-0.1554829E-02)
number of electron 674.0000009 magnetization 0.7690911
augmentation part 200.0738569 magnetization 0.6369230
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.510035 electrons x Angstroem
Tr[quadrupol] -14410.738683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007610 eV
added-field ion interaction -28.830685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21736E+00 rms(broyden)= 0.21735E+00
rms(prec ) = 0.28648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
22.7287 2.7995 2.7995 2.5565 2.5565 2.0273 2.0273 1.5238 1.2626 1.2626
0.8597 0.8597 0.7151 0.7151 0.7330 0.7330 0.5867 0.5867 0.5615 0.5150
0.5150 0.3569 0.3569 0.4203 0.3688 0.1278 0.3231 0.3050 0.2932 0.2199
0.2525 0.2351 0.2436 0.2398 0.1845 0.1841 0.1834 0.1630 0.1667 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.81391484
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400064.02991466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60876106
PAW double counting = 61608.91396532 -59987.21140087
entropy T*S EENTRO = 0.00322606
eigenvalues EBANDS = -2313.58184222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95989374 eV
energy without entropy = -416.96311980 energy(sigma->0) = -416.96096909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12492
total energy-change (2. order) : 0.1064573E+00 (-0.5575562E-03)
number of electron 674.0000009 magnetization 0.7203850
augmentation part 200.0874882 magnetization 0.7490180
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.457292 electrons x Angstroem
Tr[quadrupol] -14410.379503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006118 eV
added-field ion interaction -19.027389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20887E+00 rms(broyden)= 0.20887E+00
rms(prec ) = 0.27776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
23.0289 2.7853 2.7853 2.7657 2.7657 1.9829 1.9829 1.5518 1.2439 1.2439
0.9775 0.9775 0.7150 0.7150 0.7314 0.7314 0.5993 0.5993 0.5781 0.5781
0.5502 0.5502 0.3569 0.3569 0.3758 0.3538 0.1278 0.3208 0.2946 0.2921
0.2199 0.2522 0.2435 0.2350 0.2384 0.1845 0.1841 0.1834 0.1630 0.1667
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.61870260
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400046.28328477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64358273
PAW double counting = 61611.83046338 -59990.16256211
entropy T*S EENTRO = 0.00280771
eigenvalues EBANDS = -2341.02654267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85343639 eV
energy without entropy = -416.85624411 energy(sigma->0) = -416.85437230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.5745498E-01 (-0.4419164E-03)
number of electron 674.0000009 magnetization 0.7979197
augmentation part 200.1046730 magnetization 0.8555948
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.404143 electrons x Angstroem
Tr[quadrupol] -14409.546091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004778 eV
added-field ion interaction -13.198458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16907E+00
rms(prec ) = 0.22201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
23.1483 2.9836 2.9836 2.7832 2.7832 1.9237 1.9237 1.6391 1.2681 1.2681
1.0837 1.0837 0.7152 0.7152 0.7321 0.7321 0.6436 0.6436 0.5979 0.5979
0.5575 0.5575 0.3569 0.3569 0.4150 0.3646 0.3501 0.1278 0.3051 0.2949
0.2766 0.2530 0.2199 0.2428 0.2350 0.2372 0.1845 0.1841 0.1834 0.1630
0.1667 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44897353
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -400024.51347384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50307369
PAW double counting = 61621.15691929 -59999.54655879
entropy T*S EENTRO = 0.00234238
eigenvalues EBANDS = -2368.48556437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91089137 eV
energy without entropy = -416.91323376 energy(sigma->0) = -416.91167217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13373
total energy-change (2. order) :-0.2066795E+00 (-0.1013853E-02)
number of electron 674.0000009 magnetization 0.9153498
augmentation part 200.1275600 magnetization 0.9675823
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.313217 electrons x Angstroem
Tr[quadrupol] -14407.905560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002870 eV
added-field ion interaction -9.294508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10714E+00 rms(broyden)= 0.10714E+00
rms(prec ) = 0.13497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
23.1439 3.1435 3.1435 2.7785 2.7785 2.0623 1.7283 1.7283 1.2901 1.2901
1.1668 1.1668 0.7151 0.7151 0.7322 0.7322 0.6521 0.6521 0.6127 0.6127
0.5876 0.5600 0.5600 0.3569 0.3569 0.3827 0.3630 0.1278 0.3234 0.3028
0.2959 0.2199 0.2611 0.2526 0.2430 0.2350 0.2367 0.1845 0.1841 0.1834
0.1630 0.1667 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35483138
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399988.06731297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17424389
PAW double counting = 61633.66562484 -60012.11535286
entropy T*S EENTRO = 0.00213577
eigenvalues EBANDS = -2408.65513764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11757086 eV
energy without entropy = -417.11970663 energy(sigma->0) = -417.11828279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12676
total energy-change (2. order) :-0.2016340E+00 (-0.6968099E-03)
number of electron 674.0000009 magnetization 0.8284811
augmentation part 200.1455968 magnetization 0.8396352
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.229694 electrons x Angstroem
Tr[quadrupol] -14406.310775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -9.557282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68997E-01 rms(broyden)= 0.68994E-01
rms(prec ) = 0.81375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
23.1432 3.3369 3.3369 2.7688 2.7688 2.5246 1.6025 1.6025 1.3040 1.3040
1.2381 1.2381 0.7150 0.7150 0.6550 0.6550 0.7394 0.7394 0.6425 0.6425
0.6094 0.6094 0.5200 0.5200 0.3569 0.3569 0.3697 0.3479 0.1278 0.3153
0.2973 0.2905 0.2199 0.2558 0.2515 0.2427 0.2349 0.2355 0.1845 0.1841
0.1834 0.1630 0.1667 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.09338440
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399956.26485782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88413191
PAW double counting = 61639.25447691 -60017.72086352
entropy T*S EENTRO = 0.00139900
eigenvalues EBANDS = -2440.09027251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31920490 eV
energy without entropy = -417.32060390 energy(sigma->0) = -417.31967124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12407
total energy-change (2. order) :-0.1043991E+00 (-0.5922952E-03)
number of electron 674.0000009 magnetization 0.3902529
augmentation part 200.1640544 magnetization 0.3841159
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134468 electrons x Angstroem
Tr[quadrupol] -14404.808801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction -5.193836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45437E-01 rms(broyden)= 0.45433E-01
rms(prec ) = 0.50790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
23.3359 2.8472 2.8472 3.3325 2.6912 1.8246 1.3550 1.3550 1.3942 1.0225
1.0225 0.6791 0.6791 0.7273 0.7273 0.7008 0.7008 0.6070 0.6070 0.4269
0.3538 0.3538 0.3960 0.1161 0.3594 0.3594 0.3104 0.2917 0.2917 0.1629
0.1685 0.1728 0.1862 0.1834 0.1834 0.2264 0.2523 0.2360 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45784456
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399923.63205070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69689965
PAW double counting = 61639.26017288 -60017.72597049
entropy T*S EENTRO = 0.00122021
eigenvalues EBANDS = -2477.00511680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42360396 eV
energy without entropy = -417.42482417 energy(sigma->0) = -417.42401070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12001
total energy-change (2. order) :-0.7323128E-01 (-0.4666494E-03)
number of electron 674.0000009 magnetization 0.3112018
augmentation part 200.1811543 magnetization 0.3532902
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.067243 electrons x Angstroem
Tr[quadrupol] -14403.591813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -2.196027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42134E-01 rms(broyden)= 0.42132E-01
rms(prec ) = 0.45756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
23.2745 3.7360 2.8485 2.8485 2.9155 1.8670 1.3972 1.3972 1.3015 1.0647
1.0647 0.8346 0.8346 0.6854 0.6854 0.6720 0.6720 0.6070 0.6070 0.4459
0.4459 0.1163 0.3485 0.3485 0.3932 0.3682 0.3682 0.3073 0.2924 0.2775
0.1630 0.1684 0.1728 0.1860 0.1835 0.1835 0.2523 0.2262 0.2351 0.2443
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45605010
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399896.82224434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55679605
PAW double counting = 61636.93959476 -60015.43656665
entropy T*S EENTRO = 0.00130435
eigenvalues EBANDS = -2506.71516625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49683525 eV
energy without entropy = -417.49813959 energy(sigma->0) = -417.49727003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.2573998E-01 (-0.2911019E-03)
number of electron 674.0000009 magnetization 0.4867288
augmentation part 200.1883342 magnetization 0.5164306
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.029675 electrons x Angstroem
Tr[quadrupol] -14402.659029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.880573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35682E-01 rms(broyden)= 0.35681E-01
rms(prec ) = 0.36795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
22.8559 4.9139 2.8476 2.8476 3.0077 2.0392 1.3458 1.3458 1.3391 1.3391
1.0011 0.9384 0.9384 0.6994 0.6994 0.6731 0.6731 0.6513 0.6513 0.5539
0.5232 0.1178 0.4035 0.3282 0.3282 0.3820 0.3679 0.3427 0.1630 0.1684
0.1726 0.1857 0.1835 0.1835 0.3003 0.2922 0.2759 0.2516 0.2260 0.2354
0.2435 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77161106
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399877.97215746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48873247
PAW double counting = 61637.31900432 -60015.82599485
entropy T*S EENTRO = 0.00137038
eigenvalues EBANDS = -2526.82853788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52257523 eV
energy without entropy = -417.52394561 energy(sigma->0) = -417.52303202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.3343622E-01 (-0.3947085E-03)
number of electron 674.0000009 magnetization 0.3331826
augmentation part 200.1878558 magnetization 0.3007916
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.010966 electrons x Angstroem
Tr[quadrupol] -14401.626973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.358139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23751E-01 rms(broyden)= 0.23749E-01
rms(prec ) = 0.25914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
22.3332 6.6305 2.8459 2.8459 3.0131 2.3168 1.4420 1.4420 1.2680 1.2680
1.2693 0.9395 0.9395 0.8518 0.6769 0.6769 0.6714 0.6714 0.5971 0.5971
0.5016 0.5016 0.3827 0.3726 0.3726 0.3214 0.3214 0.1254 0.3335 0.2966
0.2931 0.2703 0.2517 0.2436 0.2400 0.2356 0.2261 0.1630 0.1684 0.1744
0.1856 0.1833 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01034513
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399859.22619236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42805502
PAW double counting = 61648.30057635 -60026.85562660
entropy T*S EENTRO = 0.00130273
eigenvalues EBANDS = -2546.73786845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55601145 eV
energy without entropy = -417.55731418 energy(sigma->0) = -417.55644569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.6363938E-01 (-0.3204995E-03)
number of electron 674.0000009 magnetization 0.1291383
augmentation part 200.1859624 magnetization 0.1136704
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.028387 electrons x Angstroem
Tr[quadrupol] -14401.118833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.011767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25532E-01 rms(broyden)= 0.25531E-01
rms(prec ) = 0.33491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
22.2364 7.3515 2.8455 2.8455 3.0234 2.4020 1.4751 1.4751 1.3120 1.1935
1.1935 1.0371 1.0371 0.8833 0.6653 0.6653 0.6743 0.6743 0.5911 0.5911
0.5136 0.5136 0.4339 0.1237 0.3869 0.3231 0.3231 0.3684 0.3661 0.3225
0.1629 0.1684 0.1737 0.2953 0.2939 0.2699 0.2517 0.2260 0.2356 0.2436
0.2403 0.1833 0.1852 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66395321
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399849.82717662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35486601
PAW double counting = 61653.71758689 -60032.29168625
entropy T*S EENTRO = 0.00117391
eigenvalues EBANDS = -2556.76176471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61965083 eV
energy without entropy = -417.62082474 energy(sigma->0) = -417.62004213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.3236172E-01 (-0.1315692E-03)
number of electron 674.0000009 magnetization -0.2397108
augmentation part 200.1851820 magnetization -0.2151974
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.023323 electrons x Angstroem
Tr[quadrupol] -14401.013142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.831272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19429E-01 rms(broyden)= 0.19428E-01
rms(prec ) = 0.23865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
18.4704 6.4717 2.5895 2.5895 2.4203 2.4203 1.5770 1.5770 1.3834 0.7981
0.7981 0.9261 0.9261 0.7582 0.7582 0.6682 0.6682 0.6193 0.6193 0.5803
0.3991 0.3787 0.3511 0.3396 0.1549 0.2980 0.2980 0.1630 0.1673 0.1820
0.1837 0.1927 0.2052 0.2201 0.2862 0.2703 0.2405 0.2405 0.2549 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48346560
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399847.59791401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31974919
PAW double counting = 61654.34187904 -60032.91283993
entropy T*S EENTRO = 0.00104783
eigenvalues EBANDS = -2558.81079702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65201255 eV
energy without entropy = -417.65306038 energy(sigma->0) = -417.65236183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) :-0.2565552E-01 (-0.1075164E-03)
number of electron 674.0000009 magnetization -0.2220798
augmentation part 200.1853261 magnetization -0.1213179
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006520 electrons x Angstroem
Tr[quadrupol] -14401.044091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.232378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27749E-01 rms(broyden)= 0.27748E-01
rms(prec ) = 0.30085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
18.5224 7.1420 2.6183 2.6183 2.4064 2.4064 1.5536 1.5536 1.2901 1.2419
0.7702 0.7702 0.8221 0.7652 0.7652 0.6729 0.6729 0.6643 0.6643 0.4914
0.4914 0.4158 0.1259 0.3775 0.3497 0.1620 0.1682 0.1723 0.1832 0.1832
0.2047 0.3150 0.2962 0.2962 0.2646 0.2646 0.2733 0.2324 0.2489 0.2445
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88458607
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399847.87220982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29401807
PAW double counting = 61651.41878156 -60029.97054790
entropy T*S EENTRO = 0.00109758
eigenvalues EBANDS = -2557.95679035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67766807 eV
energy without entropy = -417.67876564 energy(sigma->0) = -417.67803393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.3230024E-01 (-0.6535087E-04)
number of electron 674.0000009 magnetization -0.1060486
augmentation part 200.1851180 magnetization -0.0147402
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.007430 electrons x Angstroem
Tr[quadrupol] -14400.851000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.264812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22801E-01 rms(broyden)= 0.22801E-01
rms(prec ) = 0.26178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
18.2024 8.3421 2.6519 2.6519 2.4442 2.4442 1.4914 1.4914 1.5347 1.5347
0.7674 0.7674 0.7607 0.7607 0.8236 0.8236 0.7496 0.7496 0.5831 0.5831
0.5886 0.4004 0.4004 0.1314 0.3598 0.3499 0.1620 0.1680 0.1733 0.1835
0.1835 0.2048 0.3080 0.3038 0.2924 0.2583 0.2583 0.2722 0.2461 0.2331
0.2398 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91701983
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399844.42860407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25743022
PAW double counting = 61653.51343662 -60032.06823979
entropy T*S EENTRO = 0.00107100
eigenvalues EBANDS = -2561.42547885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70996831 eV
energy without entropy = -417.71103931 energy(sigma->0) = -417.71032531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11591
total energy-change (2. order) :-0.5704643E-01 (-0.9983451E-04)
number of electron 674.0000009 magnetization -0.0205819
augmentation part 200.1833611 magnetization 0.0370605
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14400.751454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13572E-01 rms(broyden)= 0.13572E-01
rms(prec ) = 0.16826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
17.9810 9.4277 2.6514 2.6514 2.4450 2.4450 2.2886 1.5406 1.5406 1.2712
1.0085 0.7429 0.7429 0.7839 0.7839 0.7321 0.7321 0.7075 0.5885 0.5885
0.5881 0.5423 0.4133 0.1357 0.3805 0.3508 0.3508 0.1628 0.1675 0.1731
0.1831 0.1831 0.2049 0.3000 0.3000 0.2926 0.2744 0.2571 0.2571 0.2458
0.2337 0.2403 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64036780
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399843.48342404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20408559
PAW double counting = 61655.35828479 -60033.90840210
entropy T*S EENTRO = 0.00102475
eigenvalues EBANDS = -2562.10234827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76701474 eV
energy without entropy = -417.76803949 energy(sigma->0) = -417.76735632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.3661136E-01 (-0.3510453E-04)
number of electron 674.0000009 magnetization -0.0509385
augmentation part 200.1821690 magnetization -0.0200292
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.007963 electrons x Angstroem
Tr[quadrupol] -14400.766786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.331338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81983E-02 rms(broyden)= 0.81980E-02
rms(prec ) = 0.97209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
17.9326 10.2990 2.6545 2.6545 2.5030 2.5030 2.4559 1.5419 1.5419 1.1923
1.1923 0.8727 0.8727 0.7019 0.7019 0.7014 0.7014 0.7099 0.7099 0.5857
0.5857 0.5827 0.4115 0.1222 0.3899 0.3615 0.3507 0.1640 0.1640 0.1697
0.1831 0.1831 0.2017 0.3073 0.3073 0.3038 0.2929 0.2748 0.2598 0.2598
0.2493 0.2367 0.2384 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32087031
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399844.44884467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17295885
PAW double counting = 61655.32580057 -60033.86948257
entropy T*S EENTRO = 0.00099788
eigenvalues EBANDS = -2560.82932322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80362610 eV
energy without entropy = -417.80462398 energy(sigma->0) = -417.80395873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.2651979E-01 (-0.1604199E-04)
number of electron 674.0000009 magnetization -0.0097262
augmentation part 200.1814291 magnetization 0.0205977
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.017880 electrons x Angstroem
Tr[quadrupol] -14400.846457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.797322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63352E-02 rms(broyden)= 0.63349E-02
rms(prec ) = 0.72961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
12.3176 9.6820 2.6423 2.6423 1.9217 1.9217 2.1704 1.1217 1.1217 1.0896
1.0081 1.0081 0.6628 0.6628 0.7287 0.6884 0.6884 0.6000 0.6000 0.5519
0.4519 0.1104 0.3831 0.3604 0.3396 0.3044 0.3044 0.1626 0.1671 0.1709
0.1832 0.1828 0.2964 0.2733 0.2651 0.2559 0.2470 0.2470 0.2359 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85487857
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399846.46927406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15313867
PAW double counting = 61654.21040533 -60032.74969130
entropy T*S EENTRO = 0.00095423
eigenvalues EBANDS = -2558.35395407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83014589 eV
energy without entropy = -417.83110012 energy(sigma->0) = -417.83046397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.1405848E-01 (-0.1141956E-04)
number of electron 674.0000009 magnetization -0.0570155
augmentation part 200.1813671 magnetization -0.0407657
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.025639 electrons x Angstroem
Tr[quadrupol] -14400.905035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.143318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52271E-02 rms(broyden)= 0.52268E-02
rms(prec ) = 0.65746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
12.3743 9.7891 2.9075 2.6086 1.9172 1.9172 2.1500 1.3160 1.1460 1.1460
0.9767 0.9767 0.6943 0.6943 0.7836 0.7200 0.7200 0.5679 0.5679 0.5942
0.4454 0.1085 0.3951 0.3576 0.3576 0.3279 0.3073 0.3073 0.1626 0.1671
0.1704 0.1829 0.1829 0.2940 0.2716 0.2595 0.2505 0.2505 0.2442 0.2361
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50887253
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399847.90625868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14301921
PAW double counting = 61654.00594012 -60032.54765029
entropy T*S EENTRO = 0.00096262
eigenvalues EBANDS = -2556.57248662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84420437 eV
energy without entropy = -417.84516700 energy(sigma->0) = -417.84452525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8981
total energy-change (2. order) :-0.1182496E-01 (-0.6354150E-05)
number of electron 674.0000009 magnetization -0.0429314
augmentation part 200.1815412 magnetization -0.0190456
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.033493 electrons x Angstroem
Tr[quadrupol] -14400.997059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.493543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47272E-02 rms(broyden)= 0.47270E-02
rms(prec ) = 0.51511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
12.4020 10.3955 3.2595 2.5739 1.8826 1.8826 2.1805 1.5809 1.2195 1.2195
0.9828 0.9256 0.9256 0.6892 0.6892 0.7457 0.7457 0.5846 0.5846 0.5873
0.5040 0.4678 0.1077 0.3801 0.3631 0.3354 0.1625 0.1669 0.1706 0.1825
0.1837 0.3077 0.3077 0.2939 0.2732 0.2627 0.2627 0.2511 0.2511 0.2487
0.2361 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15863380
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399849.79177625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13520469
PAW double counting = 61653.21619939 -60031.76046254
entropy T*S EENTRO = 0.00098702
eigenvalues EBANDS = -2554.33821219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85602934 eV
energy without entropy = -417.85701635 energy(sigma->0) = -417.85635834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8573
total energy-change (2. order) :-0.7515935E-02 (-0.6401806E-05)
number of electron 674.0000009 magnetization 0.0292913
augmentation part 200.1815212 magnetization 0.0472224
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.039832 electrons x Angstroem
Tr[quadrupol] -14401.051012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -1.776217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35719E-02 rms(broyden)= 0.35716E-02
rms(prec ) = 0.39375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
11.4324 11.4324 3.5382 2.5406 1.9941 1.9941 2.2498 1.7761 1.2302 1.2302
1.1639 0.9475 0.9475 0.6775 0.6775 0.6979 0.6979 0.5915 0.5915 0.6253
0.6253 0.4648 0.1086 0.3913 0.3691 0.3415 0.3315 0.1626 0.1669 0.1705
0.1822 0.1830 0.2989 0.2989 0.2954 0.2309 0.2367 0.2444 0.2444 0.2698
0.2632 0.2555 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87594677
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399851.07508277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13009410
PAW double counting = 61652.95575437 -60031.50242548
entropy T*S EENTRO = 0.00099039
eigenvalues EBANDS = -2552.77221939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86354527 eV
energy without entropy = -417.86453566 energy(sigma->0) = -417.86387540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8705
total energy-change (2. order) :-0.2073697E-02 (-0.5486693E-05)
number of electron 674.0000009 magnetization 0.0009636
augmentation part 200.1812147 magnetization -0.0000400
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.043843 electrons x Angstroem
Tr[quadrupol] -14401.093492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.955054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24090E-02 rms(broyden)= 0.24086E-02
rms(prec ) = 0.25095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
12.6995 10.5310 3.7785 2.5942 1.9711 1.9711 2.1927 2.0357 1.3862 1.2538
1.2538 0.7206 0.7206 0.8292 0.8292 0.7747 0.7747 0.6154 0.6154 0.6691
0.6691 0.4729 0.4618 0.0996 0.3916 0.3619 0.3337 0.3337 0.1626 0.1661
0.1699 0.1813 0.1834 0.2992 0.2992 0.2947 0.2187 0.2704 0.2367 0.2434
0.2434 0.2571 0.2571 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69709916
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399852.19746309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13138356
PAW double counting = 61653.16402617 -60031.71079587
entropy T*S EENTRO = 0.00098934
eigenvalues EBANDS = -2551.47425496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86561897 eV
energy without entropy = -417.86660830 energy(sigma->0) = -417.86594875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6482
total energy-change (2. order) :-0.1260616E-02 (-0.1123941E-05)
number of electron 674.0000009 magnetization -0.0183224
augmentation part 200.1807527 magnetization -0.0141142
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.045704 electrons x Angstroem
Tr[quadrupol] -14401.124706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.901703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13737E-02 rms(broyden)= 0.13733E-02
rms(prec ) = 0.15539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
10.1184 7.1934 3.1608 2.4083 2.4083 2.2273 2.2273 1.5302 1.0339 0.8718
0.8718 0.6224 0.6224 0.8573 0.7693 0.7693 0.6314 0.6314 0.5850 0.5527
0.5527 0.0683 0.3873 0.3873 0.3538 0.3538 0.1631 0.1663 0.1695 0.1827
0.2097 0.3015 0.3015 0.2960 0.2716 0.2346 0.2439 0.2439 0.2549 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75044515
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399852.73632613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13118888
PAW double counting = 61653.30041006 -60031.84817184
entropy T*S EENTRO = 0.00096495
eigenvalues EBANDS = -2550.98878738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86687958 eV
energy without entropy = -417.86784453 energy(sigma->0) = -417.86720123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6375
total energy-change (2. order) :-0.5904790E-03 (-0.4793277E-06)
number of electron 674.0000009 magnetization -0.0193709
augmentation part 200.1808873 magnetization -0.0120920
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.047159 electrons x Angstroem
Tr[quadrupol] -14401.153325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.821539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13329E-02 rms(broyden)= 0.13325E-02
rms(prec ) = 0.16795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
10.4685 6.8265 3.9419 2.4525 2.4525 2.2841 2.2841 1.4099 1.2241 0.9902
0.8733 0.8733 0.6560 0.6560 0.7931 0.6262 0.6262 0.6635 0.6635 0.5769
0.5769 0.5214 0.0683 0.3891 0.3682 0.1631 0.1664 0.1696 0.3485 0.3343
0.1827 0.2048 0.3009 0.2969 0.2921 0.2717 0.2346 0.2434 0.2434 0.2546
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83060566
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399853.15306572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13130473
PAW double counting = 61653.05591715 -60031.60327233
entropy T*S EENTRO = 0.00098109
eigenvalues EBANDS = -2550.65333737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86747006 eV
energy without entropy = -417.86845115 energy(sigma->0) = -417.86779709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.6859644E-03 (-0.4364901E-06)
number of electron 674.0000009 magnetization -0.0149439
augmentation part 200.1808315 magnetization -0.0087028
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.049491 electrons x Angstroem
Tr[quadrupol] -14401.104379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -3.388205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15909E-02 rms(broyden)= 0.15906E-02
rms(prec ) = 0.20917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
10.5951 7.0290 4.2663 2.4852 2.4852 2.3192 2.3192 1.4082 1.4082 1.0959
0.8796 0.8796 0.6982 0.6982 0.6142 0.6142 0.7789 0.6985 0.6985 0.5756
0.5756 0.5478 0.0640 0.3952 0.3909 0.3611 0.3506 0.1630 0.1664 0.1695
0.1828 0.2046 0.3232 0.2993 0.2970 0.2909 0.2715 0.2346 0.2434 0.2434
0.2546 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26393300
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399853.70817476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13180885
PAW double counting = 61652.91329880 -60031.46046148
entropy T*S EENTRO = 0.00097358
eigenvalues EBANDS = -2548.53293076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86815603 eV
energy without entropy = -417.86912961 energy(sigma->0) = -417.86848056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4685
total energy-change (2. order) :-0.3088776E-03 (-0.2056013E-06)
number of electron 674.0000009 magnetization -0.0055385
augmentation part 200.1807748 magnetization -0.0011068
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.051054 electrons x Angstroem
Tr[quadrupol] -14401.090737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -4.104556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12715E-02 rms(broyden)= 0.12711E-02
rms(prec ) = 0.17009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
10.5897 7.2439 4.3153 2.4922 2.4922 2.3400 2.3400 1.4662 1.4662 1.1538
0.9530 0.9530 0.8651 0.8651 0.6352 0.6352 0.7606 0.6328 0.6328 0.5712
0.5712 0.5442 0.5442 0.0617 0.3893 0.3723 0.3508 0.3508 0.1629 0.1664
0.1695 0.1831 0.2048 0.3125 0.3018 0.2954 0.2873 0.2715 0.2555 0.2510
0.2434 0.2434 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54757753
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.11010398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13235193
PAW double counting = 61652.87488109 -60031.42232560
entropy T*S EENTRO = 0.00098191
eigenvalues EBANDS = -2547.41522451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86846491 eV
energy without entropy = -417.86944682 energy(sigma->0) = -417.86879221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5153
total energy-change (2. order) :-0.1240325E-03 (-0.1462112E-06)
number of electron 674.0000009 magnetization 0.0008810
augmentation part 200.1807934 magnetization 0.0028725
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.051530 electrons x Angstroem
Tr[quadrupol] -14401.091026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -4.296516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61570E-03 rms(broyden)= 0.61495E-03
rms(prec ) = 0.82821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
10.6084 7.4064 4.3940 2.5450 2.5450 2.3491 2.3491 1.6413 1.3761 1.1772
1.1772 0.8702 0.8702 0.9146 0.6412 0.6412 0.7465 0.6481 0.6481 0.6327
0.5745 0.5745 0.5359 0.0639 0.4408 0.3882 0.3647 0.3464 0.3464 0.1629
0.1664 0.1697 0.1831 0.2053 0.3150 0.2958 0.2958 0.2874 0.2716 0.2339
0.2532 0.2532 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35561584
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.31147236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13279532
PAW double counting = 61652.95250790 -60031.50047326
entropy T*S EENTRO = 0.00098180
eigenvalues EBANDS = -2547.02194090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86858894 eV
energy without entropy = -417.86957074 energy(sigma->0) = -417.86891620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4076
total energy-change (2. order) :-0.6573599E-04 (-0.9812329E-07)
number of electron 674.0000009 magnetization 0.0022856
augmentation part 200.1807477 magnetization 0.0025139
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.051692 electrons x Angstroem
Tr[quadrupol] -14401.098093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -4.310076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30731E-03 rms(broyden)= 0.30584E-03
rms(prec ) = 0.35201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
8.0201 6.3798 4.1070 2.5038 2.2550 1.7960 1.6140 1.0879 1.0879 1.1074
1.1074 0.7290 0.7290 0.8777 0.8403 0.8403 0.7203 0.7203 0.5994 0.5224
0.5224 0.0809 0.4119 0.3936 0.1663 0.1685 0.1827 0.3636 0.2041 0.3409
0.3240 0.2317 0.3062 0.2929 0.2836 0.2427 0.2487 0.2723 0.2647 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.34205518
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.47037327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13313173
PAW double counting = 61652.98308966 -60031.53122257
entropy T*S EENTRO = 0.00098293
eigenvalues EBANDS = -2546.84971506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86865467 eV
energy without entropy = -417.86963760 energy(sigma->0) = -417.86898232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4143
total energy-change (2. order) :-0.3252896E-04 (-0.1193712E-06)
number of electron 674.0000009 magnetization 0.0066237
augmentation part 200.1806901 magnetization 0.0063357
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.052237 electrons x Angstroem
Tr[quadrupol] -14401.110862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -4.355484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42241E-03 rms(broyden)= 0.42135E-03
rms(prec ) = 0.53303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
7.5223 7.5223 4.2815 2.5794 2.3197 1.9420 1.6005 1.0559 1.0559 1.1061
1.1061 0.7357 0.7357 0.8866 0.8866 0.8572 0.6974 0.6974 0.6005 0.5394
0.5034 0.0830 0.4192 0.4092 0.3911 0.3551 0.1661 0.1685 0.1828 0.1992
0.3288 0.3183 0.2235 0.2930 0.2867 0.2714 0.2714 0.2567 0.2425 0.2425
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29664628
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.75018732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13372323
PAW double counting = 61652.93843619 -60031.48668085
entropy T*S EENTRO = 0.00097948
eigenvalues EBANDS = -2546.52500097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86868720 eV
energy without entropy = -417.86966669 energy(sigma->0) = -417.86901370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3659
total energy-change (2. order) :-0.1355808E-04 (-0.7110081E-07)
number of electron 674.0000009 magnetization 0.0007261
augmentation part 200.1806526 magnetization -0.0006001
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.052222 electrons x Angstroem
Tr[quadrupol] -14401.120646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -4.198423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39189E-03 rms(broyden)= 0.39077E-03
rms(prec ) = 0.47810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
7.4028 7.4028 4.2311 2.7362 2.3196 2.0728 1.6782 1.1649 1.1649 1.1284
1.0952 1.0952 0.7305 0.7305 0.7986 0.7986 0.7496 0.7496 0.6358 0.5837
0.5188 0.5188 0.0800 0.4057 0.3980 0.3558 0.3483 0.1661 0.1685 0.1824
0.1839 0.2100 0.3228 0.3141 0.2928 0.2862 0.2722 0.2679 0.2356 0.2563
0.2426 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45370702
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.80912015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13391502
PAW double counting = 61652.95908182 -60031.50735858
entropy T*S EENTRO = 0.00098249
eigenvalues EBANDS = -2546.62330512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86870076 eV
energy without entropy = -417.86968325 energy(sigma->0) = -417.86902826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5342563E-04 (-0.2416964E-07)
number of electron 674.0000009 magnetization -0.0024409
augmentation part 200.1806959 magnetization -0.0023529
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.052058 electrons x Angstroem
Tr[quadrupol] -14401.128369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -4.029895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24491E-03 rms(broyden)= 0.24313E-03
rms(prec ) = 0.32796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
8.0485 6.3415 4.2952 2.8602 2.2581 2.2581 1.6871 1.1670 1.1670 1.2461
1.1235 1.1235 0.7768 0.7768 0.7626 0.7626 0.7909 0.7909 0.6629 0.5938
0.5310 0.5310 0.0791 0.4717 0.3956 0.3647 0.3647 0.1666 0.1685 0.1709
0.1826 0.2075 0.3344 0.3183 0.3151 0.2892 0.2892 0.2726 0.2675 0.2358
0.2429 0.2557 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62223506
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.79674762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13376154
PAW double counting = 61652.93057879 -60031.47902065
entropy T*S EENTRO = 0.00098151
eigenvalues EBANDS = -2546.80393955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86875419 eV
energy without entropy = -417.86973570 energy(sigma->0) = -417.86908136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2779
total energy-change (2. order) :-0.3077411E-04 (-0.2706539E-07)
number of electron 674.0000009 magnetization -0.0006356
augmentation part 200.1807184 magnetization 0.0001652
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.051967 electrons x Angstroem
Tr[quadrupol] -14401.136074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -3.867825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25632E-03 rms(broyden)= 0.25462E-03
rms(prec ) = 0.30768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
7.5352 7.5352 4.4686 2.8476 2.2953 2.2953 1.7030 1.1487 1.1487 1.3529
1.2074 1.2074 0.9232 0.9232 0.6493 0.6493 0.7901 0.7901 0.7293 0.6073
0.5651 0.5651 0.0772 0.4920 0.4920 0.3951 0.3847 0.1664 0.1685 0.1734
0.1824 0.3548 0.2063 0.3282 0.3216 0.3128 0.2940 0.2357 0.2416 0.2484
0.2562 0.2820 0.2678 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78430574
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.79159614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13363364
PAW double counting = 61652.91783429 -60031.46636413
entropy T*S EENTRO = 0.00098190
eigenvalues EBANDS = -2546.97097699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86878496 eV
energy without entropy = -417.86976686 energy(sigma->0) = -417.86911226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.1513583E-04 (-0.1085488E-07)
number of electron 674.0000009 magnetization 0.0003157
augmentation part 200.1807079 magnetization 0.0006290
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.052046 electrons x Angstroem
Tr[quadrupol] -14401.136371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -3.873701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97683E-04 rms(broyden)= 0.93120E-04
rms(prec ) = 0.10507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
8.7491 5.9596 3.7221 2.9418 2.2544 2.1396 1.7611 1.4640 1.2496 1.2496
0.9473 0.6962 0.6962 0.7860 0.7860 0.7486 0.0794 0.6210 0.6210 0.5914
0.4696 0.1685 0.1771 0.1828 0.3777 0.3777 0.3951 0.3951 0.3834 0.2066
0.3400 0.3238 0.3126 0.2872 0.2872 0.2751 0.2616 0.2351 0.2399 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77842946
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.81175741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13365119
PAW double counting = 61652.93214623 -60031.48066176
entropy T*S EENTRO = 0.00098161
eigenvalues EBANDS = -2546.94498614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86880010 eV
energy without entropy = -417.86978171 energy(sigma->0) = -417.86912730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2558
total energy-change (2. order) :-0.9205738E-05 (-0.1664968E-07)
number of electron 674.0000009 magnetization 0.0003157
augmentation part 200.1807079 magnetization 0.0006290
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.052011 electrons x Angstroem
Tr[quadrupol] -14401.144738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -3.715926 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93620423
Ewald energy TEWEN = 349956.57276342
-Hartree energ DENC = -399854.82797971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13367929
PAW double counting = 61652.93013060 -60031.47857175
entropy T*S EENTRO = 0.00098147
eigenvalues EBANDS = -2547.08665017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86880930 eV
energy without entropy = -417.86979077 energy(sigma->0) = -417.86913646
--------------------------------------------------------------------------------------------------------
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 -73.8684 2 -73.8647 3 -73.8712 4 -73.8565 5 -73.8715
6 -73.8449 7 -73.8636 8 -73.8706 9 -73.8429 10 -73.8600
11 -73.8580 12 -73.8593 13 -73.8467 14 -73.8536 15 -73.8631
16 -73.8513 17 -74.3836 18 -74.3821 19 -74.3928 20 -74.3805
21 -74.3793 22 -74.3854 23 -74.3811 24 -74.3612 25 -74.3874
26 -74.3936 27 -74.3778 28 -74.3611 29 -74.3980 30 -74.3853
31 -74.3552 32 -74.3916 33 -74.3913 34 -74.3647 35 -74.4060
36 -74.3803 37 -74.3686 38 -74.3799 39 -74.3795 40 -74.3732
41 -74.3839 42 -74.3958 43 -74.3951 44 -74.3796 45 -74.3795
46 -74.3845 47 -74.3831 48 -74.3704 49 -73.9863 50 -73.8376
51 -74.1024 52 -73.8512 53 -73.8663 54 -73.8829 55 -73.8620
56 -73.8897 57 -73.8438 58 -73.8577 59 -73.8739 60 -73.8830
61 -73.8926 62 -73.8692 63 -73.9003 64 -73.8879 65 -40.7945
66 -40.6047 67 -39.8761 68 -40.4237 69 -77.4659 70 -77.0225
71 -76.2353 72 -76.4724 73 -94.6822
E-fermi : -0.2151 XC(G=0): -5.1699 alpha+bet : -5.3893
Fermi energy: -0.2150767003
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1467 1.00000
2 -21.9191 1.00000
3 -21.3417 1.00000
4 -20.6428 1.00000
5 -10.4087 1.00000
6 -9.8140 1.00000
7 -9.5305 1.00000
8 -9.2187 1.00000
9 -8.4519 1.00000
10 -7.9831 1.00000
11 -7.9782 1.00000
12 -7.9757 1.00000
13 -7.9723 1.00000
14 -7.9681 1.00000
15 -7.9652 1.00000
16 -7.3598 1.00000
17 -7.2903 1.00000
18 -7.1827 1.00000
19 -7.0481 1.00000
20 -7.0425 1.00000
21 -7.0406 1.00000
22 -6.9101 1.00000
23 -6.9010 1.00000
24 -6.8996 1.00000
25 -6.8982 1.00000
26 -6.8832 1.00000
27 -6.8791 1.00000
28 -6.8761 1.00000
29 -6.8741 1.00000
30 -6.8732 1.00000
31 -6.5563 1.00000
32 -6.4418 1.00000
33 -6.4372 1.00000
34 -6.4335 1.00000
35 -6.4250 1.00000
36 -6.3682 1.00000
37 -6.1535 1.00000
38 -6.1426 1.00000
39 -6.1398 1.00000
40 -6.1373 1.00000
41 -6.1336 1.00000
42 -6.1309 1.00000
43 -6.1304 1.00000
44 -6.1286 1.00000
45 -6.1271 1.00000
46 -6.1266 1.00000
47 -6.1240 1.00000
48 -6.1213 1.00000
49 -6.1209 1.00000
50 -6.1198 1.00000
51 -6.1181 1.00000
52 -6.0355 1.00000
53 -6.0294 1.00000
54 -6.0290 1.00000
55 -5.9814 1.00000
56 -5.9767 1.00000
57 -5.9686 1.00000
58 -5.9631 1.00000
59 -5.9628 1.00000
60 -5.9594 1.00000
61 -5.8285 1.00000
62 -5.7861 1.00000
63 -5.7782 1.00000
64 -5.7755 1.00000
65 -5.7704 1.00000
66 -5.7697 1.00000
67 -5.6733 1.00000
68 -5.6521 1.00000
69 -5.6474 1.00000
70 -5.6449 1.00000
71 -5.6420 1.00000
72 -5.6404 1.00000
73 -5.5879 1.00000
74 -5.3045 1.00000
75 -5.2994 1.00000
76 -5.2982 1.00000
77 -5.2945 1.00000
78 -5.2934 1.00000
79 -5.2905 1.00000
80 -5.2143 1.00000
81 -5.2006 1.00000
82 -5.1972 1.00000
83 -5.1597 1.00000
84 -5.1357 1.00000
85 -5.1349 1.00000
86 -5.1319 1.00000
87 -5.1285 1.00000
88 -5.1080 1.00000
89 -5.0993 1.00000
90 -5.0988 1.00000
91 -5.0938 1.00000
92 -5.0926 1.00000
93 -5.0865 1.00000
94 -5.0828 1.00000
95 -4.8221 1.00000
96 -4.7087 1.00000
97 -4.6868 1.00000
98 -4.6837 1.00000
99 -4.6764 1.00000
100 -4.6710 1.00000
101 -4.6570 1.00000
102 -4.6389 1.00000
103 -4.6363 1.00000
104 -4.6359 1.00000
105 -4.6304 1.00000
106 -4.6275 1.00000
107 -4.6226 1.00000
108 -4.6205 1.00000
109 -4.6188 1.00000
110 -4.6171 1.00000
111 -4.6105 1.00000
112 -4.6026 1.00000
113 -4.5522 1.00000
114 -4.5007 1.00000
115 -4.4941 1.00000
116 -4.4912 1.00000
117 -4.4851 1.00000
118 -4.4838 1.00000
119 -4.4192 1.00000
120 -4.2753 1.00000
121 -4.2160 1.00000
122 -4.2110 1.00000
123 -4.2050 1.00000
124 -4.2000 1.00000
125 -4.1937 1.00000
126 -4.1920 1.00000
127 -4.1879 1.00000
128 -4.1841 1.00000
129 -4.1390 1.00000
130 -4.1186 1.00000
131 -4.1151 1.00000
132 -4.1052 1.00000
133 -4.0698 1.00000
134 -4.0521 1.00000
135 -4.0455 1.00000
136 -4.0388 1.00000
137 -4.0348 1.00000
138 -4.0320 1.00000
139 -3.9929 1.00000
140 -3.9141 1.00000
141 -3.9047 1.00000
142 -3.8970 1.00000
143 -3.8959 1.00000
144 -3.8934 1.00000
145 -3.8801 1.00000
146 -3.8779 1.00000
147 -3.8762 1.00000
148 -3.8678 1.00000
149 -3.7675 1.00000
150 -3.7665 1.00000
151 -3.6714 1.00000
152 -3.6648 1.00000
153 -3.6621 1.00000
154 -3.6612 1.00000
155 -3.6565 1.00000
156 -3.6456 1.00000
157 -3.5798 1.00000
158 -3.5741 1.00000
159 -3.5668 1.00000
160 -3.5610 1.00000
161 -3.4307 1.00000
162 -3.4154 1.00000
163 -3.4137 1.00000
164 -3.4101 1.00000
165 -3.4089 1.00000
166 -3.3990 1.00000
167 -3.3440 1.00000
168 -3.3335 1.00000
169 -3.3131 1.00000
170 -3.3111 1.00000
171 -3.3016 1.00000
172 -3.2952 1.00000
173 -3.2919 1.00000
174 -3.2895 1.00000
175 -3.2512 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63250
E6 (eV) : -19.8892
E8 (eV) : -17.7433
% 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 385641.22156384889.48288************ -260.68295 180.69577 158.83505
Hartree395834.38758395218.34737************ -129.28209 138.26148 174.54078
E(xc) -2990.08805 -2990.62220 -3009.95561 -0.51104 0.15046 -0.17333
Local ************************799582.01409 365.83551 -314.04458 -337.79069
n-local 306.91295 308.01957 241.63501 -0.56073 -0.36046 -0.33135
augment 3336.14189 3336.21641 3451.61769 0.90617 -0.52410 0.09236
Kinetic 9847.95454 9851.29346 10178.39385 23.74091 -4.52043 5.48167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60790 -39.54371 -26.57984 0.00557 -0.01502 -0.03592
-------------------------------------------------------------------------------------
Total -69.12435 -67.24278 -1.52313 -0.54865 -0.35688 0.61856
in kB -35.81035 -34.83559 -0.78907 -0.28423 -0.18488 0.32045
external pressure = -23.81 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899760 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05625 6.38925 29.04493 0.000732 0.000092 0.008822
9.67158 8.78759 29.04284 0.000345 -0.000910 0.010870
8.28673 6.38962 29.04302 0.000737 0.000926 0.002141
6.89955 8.79015 29.03788 -0.000260 0.000350 0.001774
12.44326 3.98751 0.00054 0.003728 0.000000 0.020395
11.05693 1.58864 29.04358 0.002300 0.001429 0.004824
9.67221 3.98701 29.04084 0.001075 -0.002938 0.002086
2.74274 1.58906 0.00228 0.000770 0.001206 0.016272
15.21344 8.79097 29.03834 0.001312 -0.003008 0.006715
13.82729 6.38889 29.04676 0.001403 -0.001460 0.018464
12.44271 8.78847 29.04085 0.001631 0.000439 0.007936
5.51316 6.38951 29.04239 0.000513 -0.001790 0.012919
8.28688 1.58606 29.04237 -0.000616 0.001878 0.003548
6.89979 3.98669 29.04269 -0.001216 0.000979 0.014905
5.51326 1.58622 29.05099 -0.000001 -0.000766 0.014725
4.12643 3.98684 29.05173 -0.000012 0.001640 0.012397
12.44331 7.18543 2.28967 0.005971 0.001457 -0.043924
11.06032 4.78764 2.28995 0.006073 -0.003345 -0.047632
9.67322 7.18693 2.29241 0.002179 0.002719 -0.046175
13.83444 4.78435 2.30626 -0.008621 0.005489 -0.045620
11.05657 9.58684 2.29063 0.002708 0.003946 -0.043913
4.12985 2.39195 2.31067 -0.003696 -0.009759 -0.050140
8.28977 9.58967 2.28779 -0.000889 0.005331 -0.045872
12.45638 2.39288 2.30446 -0.000642 0.002031 -0.040320
8.28772 4.78678 2.28133 -0.002090 -0.001863 -0.047287
6.90184 7.18939 2.28141 -0.001308 0.001090 -0.043120
5.51213 4.78571 2.29157 0.012311 0.006886 -0.053498
15.21492 7.18390 2.28436 0.001538 0.006325 -0.049975
9.67577 2.38655 2.28869 0.002892 0.010315 -0.041739
13.83000 9.59017 2.28736 -0.003334 -0.002113 -0.046630
6.89479 2.38856 2.28974 0.004190 0.002819 -0.050180
16.60370 9.59355 2.28248 0.009330 -0.000549 -0.048823
5.50394 3.18843 4.55775 -0.000396 0.000550 0.032359
4.13063 5.58441 4.55526 0.003305 0.011448 0.054902
2.75999 3.19380 4.59247 -0.007834 0.002250 0.053856
12.44283 5.58393 4.55010 -0.002388 0.006557 0.037583
6.90280 0.78696 4.54356 0.004497 0.004734 0.024472
11.06189 7.98540 4.54442 0.003461 0.006796 0.027481
4.12820 0.78108 4.55223 -0.003197 -0.001159 0.034714
13.83422 7.99008 4.53531 -0.000749 0.005601 0.025099
9.67525 5.58003 4.54287 -0.005161 0.004874 0.032005
8.29126 3.17833 4.52926 0.006261 0.001314 0.001549
6.90671 5.59223 4.52692 0.001286 0.013859 0.018123
11.06635 3.18091 4.54367 -0.005113 0.008006 0.032535
8.28626 7.98981 4.53857 -0.001816 -0.002834 0.034475
1.36061 0.79042 4.54465 -0.002953 0.002706 0.025471
5.51356 7.99680 4.52486 0.001874 0.000597 0.025726
9.67639 0.78707 4.54602 -0.001667 0.005305 0.025194
6.90896 3.98111 6.77463 -0.006872 -0.000003 -0.011012
5.51667 1.56421 6.84326 0.001591 0.002996 -0.008677
4.10905 3.98866 6.91002 0.001714 0.003685 -0.005682
8.28973 1.57766 6.85145 -0.002903 0.003433 0.001311
5.52634 6.41073 6.80978 -0.009986 0.001226 0.004570
15.21744 8.78884 6.84210 -0.003209 0.006359 -0.007642
13.81661 6.40380 6.83437 0.003012 0.002653 -0.002808
12.44526 8.78320 6.84489 -0.000923 0.011408 -0.007596
2.73693 1.56560 6.85796 -0.007603 0.000640 -0.006806
12.42353 3.98446 6.85576 -0.012296 0.004937 -0.008289
11.05783 1.58031 6.85008 -0.006964 0.010094 -0.008007
9.67816 3.98144 6.84193 0.002333 0.012184 0.006054
9.67390 8.77865 6.84758 -0.006471 -0.000792 -0.010752
8.29653 6.38805 6.84413 -0.005978 0.004234 0.012407
6.90413 8.78473 6.83914 -0.002947 -0.000896 -0.009948
11.05585 6.38457 6.84915 -0.011244 0.003942 -0.012026
7.62408 3.47205 9.30828 -0.211067 0.204633 -0.028506
7.52247 5.02719 9.14761 -0.193465 -0.296232 0.116762
5.28021 4.30909 9.33719 -0.316888 -0.075144 -0.077300
4.04559 5.28381 9.26929 -0.017830 -0.250759 -0.029567
7.02248 4.23570 9.49240 0.361681 0.037351 -0.200650
4.28557 4.33031 9.20273 0.255155 0.141819 0.006467
8.69579 4.35197 11.76831 -1.008771 -0.090158 0.390416
6.56497 5.59241 12.15184 -0.259571 0.327890 0.068635
7.24313 4.32737 12.00886 1.431038 -0.164947 -0.070846
-----------------------------------------------------------------------------------
total drift: 0.000355 0.000156 -0.001382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5013044484 eV
energy without entropy= -455.5022859135 energy(sigma->0) = -455.50163160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.374 0.213 7.204 7.792
10 0.375 0.213 7.202 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.213 7.203 7.790
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.198 7.836
19 0.366 0.274 7.197 7.836
20 0.365 0.273 7.197 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.200 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.201 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.196 7.838
34 0.365 0.273 7.199 7.837
35 0.366 0.275 7.192 7.832
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 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 7.840
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.365 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 7.178 7.760
52 0.376 0.215 7.206 7.797
53 0.377 0.216 7.215 7.807
54 0.376 0.216 7.201 7.792
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 0.375 0.213 7.207 7.794
59 0.376 0.215 7.201 7.792
60 0.376 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 7.792
65 1.145 0.613 0.342 2.100
66 1.133 0.611 0.336 2.080
67 1.132 0.670 0.332 2.134
68 1.160 0.615 0.343 2.119
69 0.147 0.640 0.000 0.788
70 0.148 0.636 0.000 0.784
71 0.155 0.621 0.000 0.776
72 0.155 0.624 0.000 0.779
73 0.522 0.694 0.108 1.324
--------------------------------------------------
tot 29.38 21.35 462.29 513.03
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): 6703.930
User time (sec): 5443.586
System time (sec): 1260.344
Elapsed time (sec): 6706.064
Maximum memory used (kb): 218624.
Average memory used (kb): N/A
Minor page faults: 247413
Major page faults: 0
Voluntary context switches: 3847