iterations/neb0_image07_iter15_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:16:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
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 N 08Apr2002
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
POTCAR: PAW_PBE H 15Jun2001
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.09 38 1.10 37 1.10 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.391 0.464- 55 1.09 56 1.10 57 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.515- 40 0.97 8 1.68
20 0.416 0.624 0.330- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.487- 14 1.74 15 1.75 16 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.597- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.486 0.352- 3 1.10
39 0.464 0.485 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.423 0.417- 5 1.09
56 0.517 0.415 0.529- 5 1.10
57 0.501 0.343 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.50
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360355180 0.530739660 0.423281350
0.373026780 0.421714820 0.569718670
0.463778370 0.517813140 0.411949910
0.581569920 0.351972810 0.308598830
0.518827820 0.391319710 0.463546110
0.504689120 0.252290930 0.267075350
0.341372170 0.497691770 0.534343540
0.414909210 0.574377220 0.418651510
0.236116090 0.481296600 0.556967550
0.180476890 0.398256880 0.680260360
0.232094320 0.332549430 0.524403190
0.577460060 0.384836730 0.425820370
0.565582830 0.262922560 0.290662010
0.643056640 0.505293140 0.459177590
0.634046670 0.614102140 0.596628310
0.603706000 0.640112290 0.407180380
0.344649330 0.557981830 0.609568950
0.288461950 0.475726630 0.526377430
0.417147950 0.617447190 0.514549280
0.415603940 0.624478550 0.330424040
0.606073660 0.336201850 0.493822020
0.599281250 0.460474060 0.430541630
0.580767220 0.224260780 0.384955590
0.595264830 0.225874940 0.210799460
0.216498620 0.402546980 0.588396790
0.233311740 0.344995290 0.410821920
0.132952550 0.446610870 0.673106350
0.627591270 0.586343160 0.486575700
0.614809810 0.620852940 0.297627840
0.686909930 0.633952380 0.633143360
0.360013020 0.490303370 0.373225600
0.335425290 0.567772540 0.401255600
0.368433790 0.590115380 0.596501850
0.369697990 0.380705960 0.521228250
0.360362110 0.403629430 0.634228060
0.408747650 0.432674130 0.578001750
0.496150020 0.543258770 0.412230790
0.462512450 0.486173940 0.352404220
0.463900980 0.484673850 0.469852620
0.442522820 0.646607670 0.524396170
0.444313930 0.632615430 0.302660380
0.230365490 0.526948040 0.634954290
0.210634270 0.507861520 0.479261590
0.167587950 0.326576380 0.688415630
0.203510740 0.422614030 0.762144650
0.278008380 0.310891970 0.549338140
0.198966290 0.279172740 0.544752920
0.259756890 0.368963160 0.382894290
0.204823400 0.355641610 0.376838910
0.132771150 0.494210350 0.696848410
0.110280130 0.440633490 0.623319450
0.562135990 0.383740390 0.262663230
0.616870540 0.357119900 0.288981820
0.603896420 0.289191210 0.476218230
0.500602660 0.423046850 0.417019430
0.516564630 0.415093750 0.529282030
0.500943150 0.343472600 0.465256390
0.495377570 0.199173340 0.262455480
0.495424410 0.276420450 0.203697990
0.484272420 0.275138170 0.319865100
0.583565280 0.175919650 0.382716780
0.582087070 0.221869590 0.152046050
0.665151610 0.476627980 0.539944190
0.674847710 0.505003970 0.382589010
0.606587130 0.676192190 0.603284510
0.617740260 0.561169880 0.658307370
0.553907880 0.639283190 0.414908990
0.620664300 0.709006030 0.425361610
0.598486270 0.582454340 0.267644590
0.646366900 0.624394710 0.273441850
0.708293760 0.596655700 0.650884430
0.703869190 0.673071380 0.605788330
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 37
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36035518 0.53073966 0.42328135
0.37302678 0.42171482 0.56971867
0.46377837 0.51781314 0.41194991
0.58156992 0.35197281 0.30859883
0.51882782 0.39131971 0.46354611
0.50468912 0.25229093 0.26707535
0.34137217 0.49769177 0.53434354
0.41490921 0.57437722 0.41865151
0.23611609 0.48129660 0.55696755
0.18047689 0.39825688 0.68026036
0.23209432 0.33254943 0.52440319
0.57746006 0.38483673 0.42582037
0.56558283 0.26292256 0.29066201
0.64305664 0.50529314 0.45917759
0.63404667 0.61410214 0.59662831
0.60370600 0.64011229 0.40718038
0.34464933 0.55798183 0.60956895
0.28846195 0.47572663 0.52637743
0.41714795 0.61744719 0.51454928
0.41560394 0.62447855 0.33042404
0.60607366 0.33620185 0.49382202
0.59928125 0.46047406 0.43054163
0.58076722 0.22426078 0.38495559
0.59526483 0.22587494 0.21079946
0.21649862 0.40254698 0.58839679
0.23331174 0.34499529 0.41082192
0.13295255 0.44661087 0.67310635
0.62759127 0.58634316 0.48657570
0.61480981 0.62085294 0.29762784
0.68690993 0.63395238 0.63314336
0.36001302 0.49030337 0.37322560
0.33542529 0.56777254 0.40125560
0.36843379 0.59011538 0.59650185
0.36969799 0.38070596 0.52122825
0.36036211 0.40362943 0.63422806
0.40874765 0.43267413 0.57800175
0.49615002 0.54325877 0.41223079
0.46251245 0.48617394 0.35240422
0.46390098 0.48467385 0.46985262
0.44252282 0.64660767 0.52439617
0.44431393 0.63261543 0.30266038
0.23036549 0.52694804 0.63495429
0.21063427 0.50786152 0.47926159
0.16758795 0.32657638 0.68841563
0.20351074 0.42261403 0.76214465
0.27800838 0.31089197 0.54933814
0.19896629 0.27917274 0.54475292
0.25975689 0.36896316 0.38289429
0.20482340 0.35564161 0.37683891
0.13277115 0.49421035 0.69684841
0.11028013 0.44063349 0.62331945
0.56213599 0.38374039 0.26266323
0.61687054 0.35711990 0.28898182
0.60389642 0.28919121 0.47621823
0.50060266 0.42304685 0.41701943
0.51656463 0.41509375 0.52928203
0.50094315 0.34347260 0.46525639
0.49537757 0.19917334 0.26245548
0.49542441 0.27642045 0.20369799
0.48427242 0.27513817 0.31986510
0.58356528 0.17591965 0.38271678
0.58208707 0.22186959 0.15204605
0.66515161 0.47662798 0.53994419
0.67484771 0.50500397 0.38258901
0.60658713 0.67619219 0.60328451
0.61774026 0.56116988 0.65830737
0.55390788 0.63928319 0.41490899
0.62066430 0.70900603 0.42536161
0.59848627 0.58245434 0.26764459
0.64636690 0.62439471 0.27344185
0.70829376 0.59665570 0.65088443
0.70386919 0.67307138 0.60578833
position of ions in cartesian coordinates (Angst):
10.81065540 10.61479320 6.34922025
11.19080340 8.43429640 8.54578005
13.91335110 10.35626280 6.17924865
17.44709760 7.03945620 4.62898245
15.56483460 7.82639420 6.95319165
15.14067360 5.04581860 4.00613025
10.24116510 9.95383540 8.01515310
12.44727630 11.48754440 6.27977265
7.08348270 9.62593200 8.35451325
5.41430670 7.96513760 10.20390540
6.96282960 6.65098860 7.86604785
17.32380180 7.69673460 6.38730555
16.96748490 5.25845120 4.35993015
19.29169920 10.10586280 6.88766385
19.02140010 12.28204280 8.94942465
18.11118000 12.80224580 6.10770570
10.33947990 11.15963660 9.14353425
8.65385850 9.51453260 7.89566145
12.51443850 12.34894380 7.71823920
12.46811820 12.48957100 4.95636060
18.18220980 6.72403700 7.40733030
17.97843750 9.20948120 6.45812445
17.42301660 4.48521560 5.77433385
17.85794490 4.51749880 3.16199190
6.49495860 8.05093960 8.82595185
6.99935220 6.89990580 6.16232880
3.98857650 8.93221740 10.09659525
18.82773810 11.72686320 7.29863550
18.44429430 12.41705880 4.46441760
20.60729790 12.67904760 9.49715040
10.80039060 9.80606740 5.59838400
10.06275870 11.35545080 6.01883400
11.05301370 11.80230760 8.94752775
11.09093970 7.61411920 7.81842375
10.81086330 8.07258860 9.51342090
12.26242950 8.65348260 8.67002625
14.88450060 10.86517540 6.18346185
13.87537350 9.72347880 5.28606330
13.91702940 9.69347700 7.04778930
13.27568460 12.93215340 7.86594255
13.32941790 12.65230860 4.53990570
6.91096470 10.53896080 9.52431435
6.31902810 10.15723040 7.18892385
5.02763850 6.53152760 10.32623445
6.10532220 8.45228060 11.43216975
8.34025140 6.21783940 8.24007210
5.96898870 5.58345480 8.17129380
7.79270670 7.37926320 5.74341435
6.14470200 7.11283220 5.65258365
3.98313450 9.88420700 10.45272615
3.30840390 8.81266980 9.34979175
16.86407970 7.67480780 3.93994845
18.50611620 7.14239800 4.33472730
18.11689260 5.78382420 7.14327345
15.01807980 8.46093700 6.25529145
15.49693890 8.30187500 7.93923045
15.02829450 6.86945200 6.97884585
14.86132710 3.98346680 3.93683220
14.86273230 5.52840900 3.05546985
14.52817260 5.50276340 4.79797650
17.50695840 3.51839300 5.74075170
17.46261210 4.43739180 2.28069075
19.95454830 9.53255960 8.09916285
20.24543130 10.10007940 5.73883515
18.19761390 13.52384380 9.04926765
18.53220780 11.22339760 9.87461055
16.61723640 12.78566380 6.22363485
18.61992900 14.18012060 6.38042415
17.95458810 11.64908680 4.01466885
19.39100700 12.48789420 4.10162775
21.24881280 11.93311400 9.76326645
21.11607570 13.46142760 9.08682495
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2412
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1508194E+04 (-0.4356775E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21027.93555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19840683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00459101
eigenvalues EBANDS = -1047.34378995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.19369780 eV
energy without entropy = 1508.19828881 energy(sigma->0) = 1508.19522814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258876E+04 (-0.1184192E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21027.93555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19840683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05041345
eigenvalues EBANDS = -2306.27506754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.31742467 eV
energy without entropy = 249.26701122 energy(sigma->0) = 249.30062019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6054999E+03 (-0.6015734E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21027.93555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19840683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03389437
eigenvalues EBANDS = -2911.75848511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.18251199 eV
energy without entropy = -356.21640636 energy(sigma->0) = -356.19381011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7688359E+02 (-0.7656268E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21027.93555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19840683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037427
eigenvalues EBANDS = -2988.63855855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.06610552 eV
energy without entropy = -433.09647979 energy(sigma->0) = -433.07623028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1803575E+01 (-0.1800582E+01)
number of electron 184.0000024 magnetization
augmentation part 8.2890893 magnetization
Broyden mixing:
rms(total) = 0.42701E+01 rms(broyden)= 0.42675E+01
rms(prec ) = 0.44299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21027.93555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.19840683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055192
eigenvalues EBANDS = -2990.44231090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86968022 eV
energy without entropy = -434.90023214 energy(sigma->0) = -434.87986419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4607032E+02 (-0.1491582E+02)
number of electron 184.0000017 magnetization
augmentation part 6.4037901 magnetization
Broyden mixing:
rms(total) = 0.20869E+01 rms(broyden)= 0.20861E+01
rms(prec ) = 0.21249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21454.06559601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.50251330
PAW double counting = 10147.55560653 -10002.07375105
entropy T*S EENTRO = 0.04084536
eigenvalues EBANDS = -2538.42995648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79936225 eV
energy without entropy = -388.84020761 energy(sigma->0) = -388.81297737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3530001E+01 (-0.1271791E+01)
number of electron 184.0000016 magnetization
augmentation part 6.1055207 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
1.2929 1.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21595.46282995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.77151091
PAW double counting = 15097.55967920 -14952.81631549
entropy T*S EENTRO = 0.04105161
eigenvalues EBANDS = -2401.03343385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26936149 eV
energy without entropy = -385.31041310 energy(sigma->0) = -385.28304536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1423704E+01 (-0.2429029E+00)
number of electron 184.0000015 magnetization
augmentation part 6.2030811 magnetization
Broyden mixing:
rms(total) = 0.42741E+00 rms(broyden)= 0.42735E+00
rms(prec ) = 0.44566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
2.2737 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21665.92279505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.73182252
PAW double counting = 17347.47832773 -17202.94709686
entropy T*S EENTRO = 0.02546846
eigenvalues EBANDS = -2332.88236011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84565723 eV
energy without entropy = -383.87112568 energy(sigma->0) = -383.85414671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5538892E+00 (-0.6724601E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1724759 magnetization
Broyden mixing:
rms(total) = 0.11443E+00 rms(broyden)= 0.11424E+00
rms(prec ) = 0.13522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.2863 1.1604 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21746.58620201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90299905
PAW double counting = 19027.29867911 -18883.07419896
entropy T*S EENTRO = 0.03278192
eigenvalues EBANDS = -2255.53680327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29176806 eV
energy without entropy = -383.32454998 energy(sigma->0) = -383.30269537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4046204E-01 (-0.5469323E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1636772 magnetization
Broyden mixing:
rms(total) = 0.78578E-01 rms(broyden)= 0.78440E-01
rms(prec ) = 0.94147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.2631 1.3449 1.0176 1.0176 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21764.20677459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39095753
PAW double counting = 19087.61986910 -18943.35631823
entropy T*S EENTRO = 0.02315189
eigenvalues EBANDS = -2238.39316782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25130602 eV
energy without entropy = -383.27445791 energy(sigma->0) = -383.25902332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2467345E-01 (-0.3056132E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1600055 magnetization
Broyden mixing:
rms(total) = 0.61387E-01 rms(broyden)= 0.61358E-01
rms(prec ) = 0.75899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
2.1261 1.7917 1.0601 1.0601 0.8747 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21776.03173213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63803826
PAW double counting = 19093.11225590 -18948.80452062
entropy T*S EENTRO = 0.03119776
eigenvalues EBANDS = -2226.84284783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22663257 eV
energy without entropy = -383.25783032 energy(sigma->0) = -383.23703182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2078940E-01 (-0.9942694E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1594964 magnetization
Broyden mixing:
rms(total) = 0.71478E-01 rms(broyden)= 0.71268E-01
rms(prec ) = 0.82497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.2094 1.6049 1.2206 1.2206 0.9139 0.8119 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21793.84903646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96409387
PAW double counting = 19076.97237516 -18932.60665981
entropy T*S EENTRO = 0.03977536
eigenvalues EBANDS = -2209.39736738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20584317 eV
energy without entropy = -383.24561853 energy(sigma->0) = -383.21910162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9888712E-02 (-0.6310018E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1573527 magnetization
Broyden mixing:
rms(total) = 0.33094E-01 rms(broyden)= 0.32898E-01
rms(prec ) = 0.44051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
2.4071 2.4071 1.1176 1.1176 0.8706 0.8706 0.6416 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21799.02162436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06527346
PAW double counting = 19082.79846124 -18938.42422193
entropy T*S EENTRO = 0.03896884
eigenvalues EBANDS = -2204.32378780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19595446 eV
energy without entropy = -383.23492330 energy(sigma->0) = -383.20894407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6488429E-03 (-0.1961543E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1573459 magnetization
Broyden mixing:
rms(total) = 0.38569E-01 rms(broyden)= 0.38529E-01
rms(prec ) = 0.46038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
2.8908 2.5971 1.0366 1.0366 1.1151 1.1151 1.0605 0.6521 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21811.54729348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25439657
PAW double counting = 19058.53750514 -18914.12497299
entropy T*S EENTRO = 0.03791502
eigenvalues EBANDS = -2192.02383196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19530561 eV
energy without entropy = -383.23322063 energy(sigma->0) = -383.20794395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3771172E-02 (-0.3881568E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1559411 magnetization
Broyden mixing:
rms(total) = 0.26263E-01 rms(broyden)= 0.26119E-01
rms(prec ) = 0.32717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
3.0231 2.5729 1.0549 1.0549 1.0817 1.0817 1.0468 0.8463 0.4445 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21823.78408907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43836789
PAW double counting = 19046.12424141 -18901.69119332
entropy T*S EENTRO = 0.04070306
eigenvalues EBANDS = -2179.99808285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19907679 eV
energy without entropy = -383.23977985 energy(sigma->0) = -383.21264447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5151272E-02 (-0.6348803E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1540786 magnetization
Broyden mixing:
rms(total) = 0.17028E-01 rms(broyden)= 0.17018E-01
rms(prec ) = 0.22347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
3.5817 2.5046 1.3810 1.3810 0.8898 0.8898 1.0415 1.0415 0.8020 0.5399
0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21828.33686703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48414133
PAW double counting = 19038.82559813 -18894.39396502
entropy T*S EENTRO = 0.03961247
eigenvalues EBANDS = -2175.49372402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20422806 eV
energy without entropy = -383.24384053 energy(sigma->0) = -383.21743221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1369152E-01 (-0.1704431E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1530162 magnetization
Broyden mixing:
rms(total) = 0.45797E-01 rms(broyden)= 0.45577E-01
rms(prec ) = 0.51838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
3.5926 2.5068 1.4276 1.4276 0.9397 0.9397 1.0276 1.0276 0.7406 0.4673
0.4673 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21836.14312397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54496062
PAW double counting = 19025.23753832 -18880.79965413
entropy T*S EENTRO = 0.03753000
eigenvalues EBANDS = -2167.76614651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21791958 eV
energy without entropy = -383.25544958 energy(sigma->0) = -383.23042958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1121602E-03 (-0.7828985E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1534974 magnetization
Broyden mixing:
rms(total) = 0.18221E-01 rms(broyden)= 0.18163E-01
rms(prec ) = 0.21229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
3.8877 2.4812 1.6963 1.0563 1.0563 1.2451 1.0362 0.9152 0.7378 0.7378
0.5444 0.5444 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21837.34443771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55049518
PAW double counting = 19024.31860800 -18879.88049523
entropy T*S EENTRO = 0.03799717
eigenvalues EBANDS = -2166.57117523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21803174 eV
energy without entropy = -383.25602891 energy(sigma->0) = -383.23069746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8861531E-02 (-0.1253100E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1536546 magnetization
Broyden mixing:
rms(total) = 0.64872E-02 rms(broyden)= 0.63837E-02
rms(prec ) = 0.84475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
5.0991 2.4584 2.3359 1.2292 1.2292 0.9377 0.9377 1.0502 1.0502 0.7788
0.7788 0.5125 0.5125 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21841.17216121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56869458
PAW double counting = 19022.65457695 -18878.21557759
entropy T*S EENTRO = 0.03860482
eigenvalues EBANDS = -2162.77200692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22689327 eV
energy without entropy = -383.26549809 energy(sigma->0) = -383.23976154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8263803E-02 (-0.8415975E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1537131 magnetization
Broyden mixing:
rms(total) = 0.43250E-02 rms(broyden)= 0.42828E-02
rms(prec ) = 0.53498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
5.8573 2.7094 2.3859 1.5555 1.0754 1.0754 1.1526 1.1526 0.9867 0.7998
0.7998 0.7715 0.5053 0.5053 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21844.90007360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58264908
PAW double counting = 19020.24734605 -18875.80592472
entropy T*S EENTRO = 0.03892779
eigenvalues EBANDS = -2159.06905777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23515707 eV
energy without entropy = -383.27408486 energy(sigma->0) = -383.24813300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6163362E-02 (-0.4302806E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1536300 magnetization
Broyden mixing:
rms(total) = 0.22241E-02 rms(broyden)= 0.22190E-02
rms(prec ) = 0.29698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
6.6116 3.0182 2.4226 1.5807 1.5807 1.0909 1.0909 1.1072 1.0602 1.0602
0.7982 0.7982 0.7268 0.5049 0.5049 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21846.36224410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58045844
PAW double counting = 19021.72734661 -18877.28572356
entropy T*S EENTRO = 0.03876640
eigenvalues EBANDS = -2157.61090032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24132044 eV
energy without entropy = -383.28008683 energy(sigma->0) = -383.25424257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4956727E-02 (-0.3051314E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1533385 magnetization
Broyden mixing:
rms(total) = 0.22128E-02 rms(broyden)= 0.22106E-02
rms(prec ) = 0.25790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.1303 3.4860 2.3605 1.9125 1.9125 1.0961 1.0961 1.1905 1.0314 1.0314
0.8174 0.8174 0.8140 0.8140 0.5057 0.5057 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.04173382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57519286
PAW double counting = 19024.59224492 -18880.15089471
entropy T*S EENTRO = 0.03877666
eigenvalues EBANDS = -2156.93083916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24627716 eV
energy without entropy = -383.28505383 energy(sigma->0) = -383.25920272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2346520E-02 (-0.1224647E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1533513 magnetization
Broyden mixing:
rms(total) = 0.10998E-02 rms(broyden)= 0.10963E-02
rms(prec ) = 0.13209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
7.7180 3.9182 2.2857 2.2857 1.4917 1.4917 1.1555 1.1555 0.8124 0.8124
1.0333 1.0333 0.9702 0.9702 0.7595 0.5055 0.5055 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.28871580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57044865
PAW double counting = 19025.62514163 -18881.18352984
entropy T*S EENTRO = 0.03883569
eigenvalues EBANDS = -2156.68178010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24862368 eV
energy without entropy = -383.28745937 energy(sigma->0) = -383.26156891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1241579E-02 (-0.6881858E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1534883 magnetization
Broyden mixing:
rms(total) = 0.11177E-02 rms(broyden)= 0.11152E-02
rms(prec ) = 0.12960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
7.9052 4.0108 2.3434 2.3434 1.4996 1.4996 1.1300 1.1300 1.0872 1.0872
0.9490 0.9490 0.8140 0.8140 0.8738 0.7629 0.3472 0.5056 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.34502969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56685610
PAW double counting = 19025.74422616 -18881.30219626
entropy T*S EENTRO = 0.03889216
eigenvalues EBANDS = -2156.62358982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24986526 eV
energy without entropy = -383.28875742 energy(sigma->0) = -383.26282931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3673629E-03 (-0.8419882E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1534490 magnetization
Broyden mixing:
rms(total) = 0.92002E-03 rms(broyden)= 0.91994E-03
rms(prec ) = 0.10712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
8.3287 4.5228 2.6116 2.6116 1.7553 1.7553 1.1980 1.1980 1.1135 1.1135
0.9759 0.9759 0.8132 0.8132 0.9811 0.8033 0.8033 0.3472 0.5056 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36410846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56682664
PAW double counting = 19025.78495134 -18881.34291050
entropy T*S EENTRO = 0.03888519
eigenvalues EBANDS = -2156.60485292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25023262 eV
energy without entropy = -383.28911781 energy(sigma->0) = -383.26319435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4643435E-03 (-0.2425518E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1534168 magnetization
Broyden mixing:
rms(total) = 0.41755E-03 rms(broyden)= 0.41580E-03
rms(prec ) = 0.49447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
8.4553 4.9570 2.7653 2.5559 1.8639 1.8639 1.1590 1.1590 1.0115 1.0115
1.1810 0.8110 0.8110 1.0444 1.0444 0.8895 0.8895 0.7556 0.3472 0.5056
0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.35768701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56575676
PAW double counting = 19025.55199417 -18881.10978079
entropy T*S EENTRO = 0.03884865
eigenvalues EBANDS = -2156.61080484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25069697 eV
energy without entropy = -383.28954562 energy(sigma->0) = -383.26364652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1368314E-03 (-0.4506616E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1533852 magnetization
Broyden mixing:
rms(total) = 0.49004E-03 rms(broyden)= 0.48593E-03
rms(prec ) = 0.55161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
8.6068 5.2273 2.9204 2.6548 1.8044 1.8044 1.2433 1.2433 1.4604 1.0869
1.0869 0.8119 0.8119 1.0650 1.0650 0.9835 0.9835 0.7754 0.7754 0.3472
0.5056 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36275553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56590129
PAW double counting = 19025.56017200 -18881.11803831
entropy T*S EENTRO = 0.03879601
eigenvalues EBANDS = -2156.60588536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25083380 eV
energy without entropy = -383.28962981 energy(sigma->0) = -383.26376580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9453533E-04 (-0.3805701E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1533818 magnetization
Broyden mixing:
rms(total) = 0.45605E-03 rms(broyden)= 0.45584E-03
rms(prec ) = 0.51462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
8.5926 5.4642 2.9551 2.5055 1.9186 1.9186 1.1465 1.1465 1.3213 1.2415
1.2415 1.0976 1.0976 0.8120 0.8120 0.9932 0.9932 0.8841 0.8841 0.7704
0.3472 0.5056 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36407203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56575493
PAW double counting = 19025.20393305 -18880.76183960
entropy T*S EENTRO = 0.03879539
eigenvalues EBANDS = -2156.60447616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25092833 eV
energy without entropy = -383.28972373 energy(sigma->0) = -383.26386013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3008911E-04 (-0.1031492E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1533878 magnetization
Broyden mixing:
rms(total) = 0.14074E-03 rms(broyden)= 0.13876E-03
rms(prec ) = 0.16601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
8.7211 5.7416 3.2614 2.5571 2.3397 1.7791 1.7791 1.2538 1.2538 1.2951
1.2951 1.1216 1.1216 1.0379 1.0379 0.8121 0.8121 0.9278 0.9278 0.8199
0.7785 0.3472 0.5056 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36509388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56586124
PAW double counting = 19025.24122082 -18880.79916425
entropy T*S EENTRO = 0.03881753
eigenvalues EBANDS = -2156.60357597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25095842 eV
energy without entropy = -383.28977595 energy(sigma->0) = -383.26389760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4630837E-04 (-0.2061034E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1533865 magnetization
Broyden mixing:
rms(total) = 0.12487E-03 rms(broyden)= 0.12394E-03
rms(prec ) = 0.13544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
8.8634 6.0285 3.7641 2.5192 2.4677 1.8445 1.8445 1.1705 1.1705 1.1498
1.1498 1.2351 1.2085 1.2085 1.0688 1.0688 0.8122 0.8122 0.9106 0.9106
0.7941 0.7941 0.3472 0.5056 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36382003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56583655
PAW double counting = 19025.09926753 -18880.65724731
entropy T*S EENTRO = 0.03882590
eigenvalues EBANDS = -2156.60484346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25100473 eV
energy without entropy = -383.28983063 energy(sigma->0) = -383.26394670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1196109E-04 (-0.5658881E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1533836 magnetization
Broyden mixing:
rms(total) = 0.83277E-04 rms(broyden)= 0.83202E-04
rms(prec ) = 0.91301E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7700
8.9410 6.1775 4.1009 2.5842 2.5842 1.7547 1.7547 1.5973 1.1875 1.1875
1.1925 1.1925 1.1465 1.1465 1.0714 1.0714 0.8122 0.8122 0.3472 0.5056
0.5056 0.9517 0.9517 0.8365 0.8365 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36476717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56581956
PAW double counting = 19025.07216058 -18880.63013157
entropy T*S EENTRO = 0.03881969
eigenvalues EBANDS = -2156.60389388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25101669 eV
energy without entropy = -383.28983639 energy(sigma->0) = -383.26395659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6028451E-05 (-0.3563155E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1533836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15513.42927050
-Hartree energ DENC = -21847.36257547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56577920
PAW double counting = 19025.08603862 -18880.64399303
entropy T*S EENTRO = 0.03882528
eigenvalues EBANDS = -2156.60607341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25102272 eV
energy without entropy = -383.28984800 energy(sigma->0) = -383.26396448
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6216 2 -57.5427 3 -57.8253 4 -57.7199 5 -57.4710
6 -58.0436 7 -93.1881 8 -93.4159 9 -93.2908 10 -93.0055
11 -92.9590 12 -93.2022 13 -93.6101 14 -93.3275 15 -93.0326
16 -93.2290 17 -79.4853 18 -79.9207 19 -80.4191 20 -80.1394
21 -79.5364 22 -79.9766 23 -80.5162 24 -80.2998 25 -72.1691
26 -72.3517 27 -72.4949 28 -72.1866 29 -72.7097 30 -72.3789
31 -41.7350 32 -41.6711 33 -43.5391 34 -41.3543 35 -41.2982
36 -41.3798 37 -41.7609 38 -41.8557 39 -41.7536 40 -44.7604
41 -44.5632 42 -40.0508 43 -39.9519 44 -40.0123 45 -40.0053
46 -39.9186 47 -39.9960 48 -43.0672 49 -43.0784 50 -43.1910
51 -43.2025 52 -41.8594 53 -41.7612 54 -43.6390 55 -41.5199
56 -41.4377 57 -41.4573 58 -41.8250 59 -41.8809 60 -41.8152
61 -44.8239 62 -44.7329 63 -40.0694 64 -40.0516 65 -40.1090
66 -40.0755 67 -40.1891 68 -40.1911 69 -43.4256 70 -43.3961
71 -43.0877 72 -43.0998
E-fermi : -5.3430 XC(G=0): -1.0319 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0779 2.00000
2 -24.9299 2.00000
3 -24.5164 2.00000
4 -24.4214 2.00000
5 -24.2924 2.00000
6 -24.2153 2.00000
7 -23.7649 2.00000
8 -23.6912 2.00000
9 -20.8979 2.00000
10 -20.6781 2.00000
11 -20.5388 2.00000
12 -20.4942 2.00000
13 -19.8284 2.00000
14 -19.7278 2.00000
15 -17.4348 2.00000
16 -17.3006 2.00000
17 -16.9355 2.00000
18 -16.7374 2.00000
19 -16.4510 2.00000
20 -16.3143 2.00000
21 -13.7634 2.00000
22 -13.7372 2.00000
23 -13.4802 2.00000
24 -13.3289 2.00000
25 -13.0534 2.00000
26 -12.9709 2.00000
27 -12.5514 2.00000
28 -12.4229 2.00000
29 -12.4134 2.00000
30 -12.3366 2.00000
31 -11.8372 2.00000
32 -11.7954 2.00000
33 -11.7628 2.00000
34 -11.6074 2.00000
35 -11.5080 2.00000
36 -11.4767 2.00000
37 -10.7555 2.00000
38 -10.6487 2.00000
39 -10.3708 2.00000
40 -10.3363 2.00000
41 -10.1160 2.00000
42 -10.0441 2.00000
43 -9.9020 2.00000
44 -9.8567 2.00000
45 -9.8235 2.00000
46 -9.8043 2.00000
47 -9.7453 2.00000
48 -9.6772 2.00000
49 -9.5404 2.00000
50 -9.5108 2.00000
51 -9.4219 2.00000
52 -9.3717 2.00000
53 -9.2452 2.00000
54 -9.1912 2.00000
55 -9.1315 2.00000
56 -9.0949 2.00000
57 -8.8636 2.00000
58 -8.8178 2.00000
59 -8.7851 2.00000
60 -8.6693 2.00000
61 -8.6426 2.00000
62 -8.4699 2.00000
63 -8.3520 2.00000
64 -8.2662 2.00000
65 -8.2467 2.00000
66 -8.1585 2.00000
67 -8.0608 2.00000
68 -7.9968 2.00000
69 -7.8618 2.00000
70 -7.8008 2.00000
71 -7.7578 2.00000
72 -7.5673 2.00000
73 -7.4989 2.00000
74 -7.4132 2.00000
75 -7.3405 2.00000
76 -7.2576 2.00000
77 -7.2221 2.00000
78 -7.1813 2.00000
79 -7.0809 2.00000
80 -7.0245 2.00000
81 -6.8816 2.00000
82 -6.8343 2.00000
83 -6.7390 2.00000
84 -6.5683 2.00000
85 -6.3014 2.00000
86 -6.2588 2.00000
87 -6.0516 2.00001
88 -5.9933 2.00004
89 -5.8766 2.00106
90 -5.5694 2.06793
91 -5.5286 2.03202
92 -5.4772 1.89895
93 -0.9607 -0.00000
94 -0.7035 -0.00000
95 -0.5917 -0.00000
96 -0.4706 -0.00000
97 -0.2993 -0.00000
98 -0.2782 -0.00000
99 -0.1152 -0.00000
100 -0.0243 -0.00000
101 0.0372 0.00000
102 0.1729 0.00000
103 0.2071 0.00000
104 0.2377 0.00000
105 0.2897 0.00000
106 0.3427 0.00000
107 0.4068 0.00000
108 0.4222 0.00000
109 0.4839 0.00000
110 0.5142 0.00000
111 0.5337 0.00000
112 0.5705 0.00000
113 0.6234 0.00000
114 0.6675 0.00000
115 0.7068 0.00000
116 0.7215 0.00000
117 0.7469 0.00000
118 0.7736 0.00000
119 0.8174 0.00000
120 0.8515 0.00000
121 0.8660 0.00000
122 0.8856 0.00000
123 0.9087 0.00000
124 0.9318 0.00000
125 0.9834 0.00000
126 1.0236 0.00000
127 1.0547 0.00000
128 1.0738 0.00000
129 1.0912 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.009
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.291 -3.095 0.026 -0.194 -0.114 0.004 -0.030 -0.018
-3.095 1.339 -0.019 0.156 0.084 -0.002 0.017 0.010
0.026 -0.019 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.114 0.084 0.003 -0.006 1.598 -0.006 0.002 0.129
0.004 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3085.70035 5748.56277 6679.15380 1176.53234 1095.75018 -991.16036
Hartree 5146.60844 7778.54728 8922.19906 953.77316 930.75000 -944.69202
E(xc) -724.44153 -723.93027 -724.54072 0.62077 0.40158 0.02471
Local -10212.53705-15490.24720-17605.89557 -2087.62033 -2012.62593 1948.31393
n-local -63.57543 -63.91620 -66.01265 0.70926 0.58078 0.84402
augment 10.03970 9.34129 11.84201 -2.18597 -0.59391 -0.49784
Kinetic 2736.18234 2720.50343 2759.82124 -43.75971 -14.40004 -12.42071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2604428 -8.3761440 -10.6700813 -1.9304788 -0.1373356 0.4117262
in kB -1.6485413 -1.4911187 -1.8994847 -0.3436633 -0.0244484 0.0732954
external PRESSURE = -1.6797149 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.619E+02 0.624E+02 -.739E+02 -.589E+02 -.626E+02 0.730E+02 -.306E+01 0.136E+00 0.660E+00 -.185E-03 -.945E-04 0.518E-04
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0.929E+01 -.847E+01 -.762E+02 -.958E+01 0.108E+02 0.813E+02 0.332E+00 -.234E+01 -.488E+01 -.549E-04 -.398E-04 0.115E-04
0.430E+02 0.648E+02 -.199E+02 -.455E+02 -.696E+02 0.202E+02 0.269E+01 0.466E+01 -.153E+00 -.313E-04 0.933E-06 0.247E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.337E+00 -.193E-04 0.135E-04 0.206E-04
0.354E+02 -.639E+01 0.690E+02 -.368E+02 0.872E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.327E-04 0.276E-04 -.180E-05
0.569E+02 0.541E+01 -.224E+02 -.599E+02 -.320E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 -.364E-04 0.200E-04 0.320E-04
-.228E+02 0.128E+03 -.135E+02 0.236E+02 -.136E+03 0.134E+02 -.805E+00 0.824E+01 0.882E-01 -.277E-04 0.357E-04 0.332E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.809E+00 0.763E+01 -.425E-04 0.694E-05 -.210E-04
-.582E+02 0.210E+02 -.400E+02 0.595E+02 -.223E+02 0.424E+02 -.136E+01 0.124E+01 -.248E+01 -.109E-04 -.128E-03 -.138E-04
-.706E+02 0.154E+01 0.335E+02 0.726E+02 -.155E+01 -.359E+02 -.198E+01 0.161E-01 0.236E+01 0.997E-05 -.560E-04 -.516E-04
0.111E+02 -.524E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.168E+01 -.255E+01 -.274E+00 -.180E-03 0.680E-04 -.828E-05
0.448E+00 0.133E+02 -.525E+02 -.149E+01 -.155E+02 0.545E+02 0.103E+01 0.219E+01 -.195E+01 -.160E-03 -.107E-03 0.516E-04
0.251E+02 -.371E+02 0.155E+01 -.280E+02 0.371E+02 -.132E+01 0.298E+01 0.634E-02 -.242E+00 -.101E-03 0.249E-04 -.345E-04
-.230E+02 -.652E+02 0.701E+00 0.240E+02 0.680E+02 -.170E+00 -.102E+01 -.285E+01 -.548E+00 -.569E-04 0.614E-04 -.587E-04
0.182E+02 0.318E+02 0.666E+02 -.218E+02 -.373E+02 -.699E+02 0.354E+01 0.540E+01 0.326E+01 -.364E-04 0.937E-05 -.406E-04
-.900E+02 -.255E+02 0.536E+02 0.968E+02 0.261E+02 -.562E+02 -.670E+01 -.588E+00 0.264E+01 -.420E-04 0.173E-05 -.394E-04
-.790E+02 0.413E+02 -.379E+02 0.834E+02 -.465E+02 0.398E+02 -.447E+01 0.521E+01 -.198E+01 0.289E-03 -.352E-03 0.103E-03
-.677E+02 -.730E+02 0.137E+02 0.712E+02 0.784E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 0.224E-03 0.338E-03 -.199E-03
-----------------------------------------------------------------------------------------------
-.426E+02 0.208E+02 0.930E+02 -.426E-12 0.171E-12 0.355E-13 0.426E+02 -.208E+02 -.930E+02 -.581E-02 -.372E-02 -.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81066 10.61479 6.34922 -0.024161 0.029767 -0.006812
11.19080 8.43430 8.54578 0.004027 -0.001048 0.000257
13.91335 10.35626 6.17925 -0.157035 0.174612 0.095087
17.44710 7.03946 4.62898 0.051730 -0.013638 -0.021736
15.56483 7.82639 6.95319 -0.046243 -0.105739 -0.176772
15.14067 5.04582 4.00613 0.002246 0.005793 -0.001148
10.24117 9.95384 8.01515 -0.029540 0.002208 0.023762
12.44728 11.48754 6.27977 0.088087 0.015861 -0.059223
7.08348 9.62593 8.35451 -0.003554 -0.031193 0.006257
5.41431 7.96514 10.20391 0.001793 0.015271 -0.014164
6.96283 6.65099 7.86605 -0.008569 0.019193 -0.004836
17.32380 7.69673 6.38731 -0.045389 -0.121831 0.088239
16.96748 5.25845 4.35993 -0.007533 -0.025496 -0.005865
19.29170 10.10586 6.88766 0.045629 -0.008326 0.061961
19.02140 12.28204 8.94942 0.131156 0.060651 0.140629
18.11118 12.80225 6.10771 -0.002739 -0.000870 0.188774
10.33948 11.15964 9.14353 -0.000608 -0.004772 -0.003949
8.65386 9.51453 7.89566 0.021092 0.006471 -0.001723
12.51444 12.34894 7.71824 -0.069081 0.098711 0.012545
12.46812 12.48957 4.95636 -0.101906 0.163153 -0.069102
18.18221 6.72404 7.40733 0.241319 -0.061889 0.008193
17.97844 9.20948 6.45812 0.025071 0.026916 -0.004280
17.42302 4.48522 5.77433 -0.004644 -0.005654 0.001581
17.85794 4.51750 3.16199 -0.001224 0.000239 -0.005806
6.49496 8.05094 8.82595 0.002348 0.013181 -0.001425
6.99935 6.89991 6.16233 -0.006693 0.000270 0.000184
3.98858 8.93222 10.09660 0.005132 -0.007501 -0.003264
18.82774 11.72686 7.29864 -0.084169 0.022808 -0.237431
18.44429 12.41706 4.46442 0.005272 -0.009090 -0.013510
20.60730 12.67905 9.49715 0.009601 0.003612 -0.015680
10.80039 9.80607 5.59838 0.019687 0.023380 0.001183
10.06276 11.35545 6.01883 -0.098547 0.003499 -0.013636
11.05301 11.80231 8.94753 0.004400 0.005413 0.004853
11.09094 7.61412 7.81842 -0.001034 0.000777 0.002505
10.81086 8.07259 9.51342 0.000084 0.002702 -0.004069
12.26243 8.65348 8.67003 -0.003138 -0.003233 -0.001453
14.88450 10.86518 6.18346 0.087027 0.187844 -0.021062
13.87537 9.72348 5.28606 -0.098169 -0.025135 -0.178604
13.91703 9.69348 7.04779 -0.135229 0.030209 0.120976
13.27568 12.93215 7.86594 -0.003657 0.014721 0.008967
13.32942 12.65231 4.53991 -0.041574 0.011742 0.018669
6.91096 10.53896 9.52431 -0.001335 0.003719 0.002909
6.31903 10.15723 7.18892 -0.003821 0.003809 -0.008161
5.02764 6.53153 10.32623 -0.000734 -0.008097 0.004947
6.10532 8.45228 11.43217 0.004277 0.003801 0.003293
8.34025 6.21784 8.24007 0.006590 -0.005224 -0.002718
5.96899 5.58345 8.17129 -0.004393 -0.007477 -0.000085
7.79271 7.37926 5.74341 -0.001774 0.001676 -0.002768
6.14470 7.11283 5.65258 0.005721 0.002698 0.000956
3.98313 9.88421 10.45273 0.002005 0.001448 -0.002934
3.30840 8.81267 9.34979 0.008610 0.002987 0.010578
16.86408 7.67481 3.93995 0.004537 0.009370 0.026118
18.50612 7.14240 4.33473 0.022971 -0.009529 -0.039347
18.11689 5.78382 7.14327 0.041642 -0.072051 0.023081
15.01808 8.46094 6.25529 0.078546 -0.118169 -0.075934
15.49694 8.30187 7.93923 0.035681 -0.053859 0.130247
15.02829 6.86945 6.97885 0.139240 -0.187372 0.120249
14.86133 3.98347 3.93683 0.008471 -0.002271 0.001903
14.86273 5.52841 3.05547 -0.006747 -0.000858 0.000833
14.52817 5.50276 4.79798 0.001162 -0.001837 0.002777
17.50696 3.51839 5.74075 0.004032 0.014635 -0.002458
17.46261 4.43739 2.28069 0.000675 -0.000091 0.000384
19.95455 9.53256 8.09916 -0.017910 -0.000632 -0.034439
20.24543 10.10008 5.73884 -0.020645 -0.000154 -0.002130
18.19761 13.52384 9.04927 -0.010654 0.005191 -0.015444
18.53221 11.22340 9.87461 -0.014715 -0.024014 0.008170
16.61724 12.78566 6.22363 0.017215 -0.002224 -0.008895
18.61993 14.18012 6.38042 -0.008649 -0.027992 -0.017267
17.95459 11.64909 4.01467 -0.051884 -0.046620 -0.037914
19.39101 12.48789 4.10163 0.065633 0.014103 -0.019810
21.24881 11.93311 9.76327 -0.041850 0.058704 -0.025341
21.11608 13.46143 9.08682 -0.033165 -0.067262 0.040131
-----------------------------------------------------------------------------------
total drift: -0.001652 0.028190 -0.000233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2510227211 eV
energy without entropy= -383.2898479997 energy(sigma->0) = -383.26396448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.676 1.520 0.018 2.214
4 0.672 1.493 0.013 2.178
5 0.675 1.521 0.018 2.214
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.970 0.324 1.967
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.669 0.968 0.340 1.977
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.949 0.011 4.205
22 1.235 2.973 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.163 0.002 0.000 0.166
39 0.164 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.165 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.83 3.05 92.00
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 314.153
User time (sec): 309.714
System time (sec): 4.439
Elapsed time (sec): 314.252
Maximum memory used (kb): 2902500.
Average memory used (kb): N/A
Minor page faults: 238159
Major page faults: 0
Voluntary context switches: 3462