./iterations/neb0_image07_iter2_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.28 22:40:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.639 0.482- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.546 0.582 0.483- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.363 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.453 0.474 0.366- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.489- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.603 0.576 0.434- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.523 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.155- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.65
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.636 0.715 0.327- 61 0.97 13 1.68
24 0.687 0.767 0.453- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.73
27 0.475 0.554 0.372- 51 1.02 50 1.02 10 1.73
28 0.588 0.371 0.449- 14 1.74 15 1.75 16 1.76
29 0.598 0.386 0.642- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.73
31 0.206 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.160- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.457 0.269- 10 1.49
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.02
51 0.480 0.576 0.432- 27 1.02
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.470- 4 1.10
54 0.613 0.626 0.303- 21 0.98
55 0.546 0.572 0.555- 5 1.10
56 0.524 0.545 0.451- 5 1.10
57 0.531 0.632 0.472- 5 1.10
58 0.592 0.827 0.452- 6 1.10
59 0.594 0.782 0.555- 6 1.10
60 0.560 0.752 0.467- 6 1.10
61 0.644 0.753 0.289- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.645 0.418 0.334- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.364 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.221 0.364- 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)
0.217988200 0.526325670 0.330734240
0.269954220 0.396162470 0.281873220
0.139755910 0.455122990 0.231983270
0.642208880 0.639478090 0.481969830
0.545637750 0.581781550 0.483101690
0.592265770 0.776566360 0.481818790
0.271930070 0.489360540 0.288884780
0.171282670 0.534850770 0.249764140
0.363373330 0.538536660 0.364949920
0.452557280 0.474104300 0.365741450
0.377731520 0.421446620 0.489389120
0.602717170 0.575638910 0.434046710
0.639840860 0.726114950 0.437104460
0.633026650 0.423018350 0.430414570
0.568138000 0.321622560 0.360021810
0.563033460 0.367532370 0.555042050
0.284553260 0.522573460 0.191143480
0.311873960 0.509628440 0.359901960
0.195786050 0.560644280 0.155459890
0.135937280 0.596017820 0.276593560
0.600447370 0.583915920 0.324388300
0.622400680 0.500881620 0.458307840
0.635519560 0.715382020 0.326651740
0.687486220 0.767471630 0.452780030
0.398121530 0.475631150 0.406583710
0.348620710 0.459276630 0.574789880
0.474508310 0.553830020 0.371901380
0.587692940 0.370828220 0.448541020
0.598235330 0.386284410 0.641990330
0.603184480 0.258934890 0.322763250
0.206370180 0.497732830 0.389241060
0.225802630 0.577164190 0.354936250
0.258971280 0.542560280 0.160402720
0.264798720 0.373228420 0.347761350
0.301680250 0.377189960 0.255076130
0.243178400 0.379066190 0.237161070
0.113233700 0.461283990 0.181934710
0.124223070 0.437357790 0.294154080
0.162163720 0.415324180 0.208356940
0.177308670 0.583755140 0.112219770
0.107560510 0.583640900 0.302701230
0.379771500 0.558526510 0.275016110
0.362241880 0.597423440 0.426040300
0.476578460 0.421679290 0.418368480
0.454668530 0.456779960 0.268935140
0.346248200 0.372274490 0.449125750
0.417201070 0.387209550 0.528701290
0.316997450 0.475737700 0.563857300
0.364643860 0.489641950 0.618822670
0.497398020 0.568756710 0.325876030
0.480335150 0.575970180 0.431873200
0.638068330 0.641018660 0.555046850
0.676268990 0.620654300 0.469511360
0.612749450 0.626280300 0.302586910
0.545799420 0.571810310 0.555214880
0.523566600 0.544832030 0.451315610
0.531196400 0.631758520 0.472249250
0.591519600 0.827004870 0.452446760
0.594330290 0.782090770 0.554749580
0.560203710 0.752398680 0.466618170
0.643571750 0.752757870 0.288698830
0.687815930 0.802522150 0.497396400
0.644574190 0.417955260 0.333685700
0.672205360 0.402635630 0.485201420
0.526365770 0.289594280 0.392915440
0.559979040 0.364479620 0.280447280
0.525850420 0.416923330 0.561220540
0.545816040 0.298131830 0.566745410
0.604817690 0.434875380 0.656951310
0.625246150 0.357173910 0.655077980
0.627805860 0.269982560 0.278516730
0.612742240 0.221155380 0.364013720
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)
0.21798820 0.52632567 0.33073424
0.26995422 0.39616247 0.28187322
0.13975591 0.45512299 0.23198327
0.64220888 0.63947809 0.48196983
0.54563775 0.58178155 0.48310169
0.59226577 0.77656636 0.48181879
0.27193007 0.48936054 0.28888478
0.17128267 0.53485077 0.24976414
0.36337333 0.53853666 0.36494992
0.45255728 0.47410430 0.36574145
0.37773152 0.42144662 0.48938912
0.60271717 0.57563891 0.43404671
0.63984086 0.72611495 0.43710446
0.63302665 0.42301835 0.43041457
0.56813800 0.32162256 0.36002181
0.56303346 0.36753237 0.55504205
0.28455326 0.52257346 0.19114348
0.31187396 0.50962844 0.35990196
0.19578605 0.56064428 0.15545989
0.13593728 0.59601782 0.27659356
0.60044737 0.58391592 0.32438830
0.62240068 0.50088162 0.45830784
0.63551956 0.71538202 0.32665174
0.68748622 0.76747163 0.45278003
0.39812153 0.47563115 0.40658371
0.34862071 0.45927663 0.57478988
0.47450831 0.55383002 0.37190138
0.58769294 0.37082822 0.44854102
0.59823533 0.38628441 0.64199033
0.60318448 0.25893489 0.32276325
0.20637018 0.49773283 0.38924106
0.22580263 0.57716419 0.35493625
0.25897128 0.54256028 0.16040272
0.26479872 0.37322842 0.34776135
0.30168025 0.37718996 0.25507613
0.24317840 0.37906619 0.23716107
0.11323370 0.46128399 0.18193471
0.12422307 0.43735779 0.29415408
0.16216372 0.41532418 0.20835694
0.17730867 0.58375514 0.11221977
0.10756051 0.58364090 0.30270123
0.37977150 0.55852651 0.27501611
0.36224188 0.59742344 0.42604030
0.47657846 0.42167929 0.41836848
0.45466853 0.45677996 0.26893514
0.34624820 0.37227449 0.44912575
0.41720107 0.38720955 0.52870129
0.31699745 0.47573770 0.56385730
0.36464386 0.48964195 0.61882267
0.49739802 0.56875671 0.32587603
0.48033515 0.57597018 0.43187320
0.63806833 0.64101866 0.55504685
0.67626899 0.62065430 0.46951136
0.61274945 0.62628030 0.30258691
0.54579942 0.57181031 0.55521488
0.52356660 0.54483203 0.45131561
0.53119640 0.63175852 0.47224925
0.59151960 0.82700487 0.45244676
0.59433029 0.78209077 0.55474958
0.56020371 0.75239868 0.46661817
0.64357175 0.75275787 0.28869883
0.68781593 0.80252215 0.49739640
0.64457419 0.41795526 0.33368570
0.67220536 0.40263563 0.48520142
0.52636577 0.28959428 0.39291544
0.55997904 0.36447962 0.28044728
0.52585042 0.41692333 0.56122054
0.54581604 0.29813183 0.56674541
0.60481769 0.43487538 0.65695131
0.62524615 0.35717391 0.65507798
0.62780586 0.26998256 0.27851673
0.61274224 0.22115538 0.36401372
position of ions in cartesian coordinates (Angst):
6.53964600 10.52651340 4.96101360
8.09862660 7.92324940 4.22809830
4.19267730 9.10245980 3.47974905
19.26626640 12.78956180 7.22954745
16.36913250 11.63563100 7.24652535
17.76797310 15.53132720 7.22728185
8.15790210 9.78721080 4.33327170
5.13848010 10.69701540 3.74646210
10.90119990 10.77073320 5.47424880
13.57671840 9.48208600 5.48612175
11.33194560 8.42893240 7.34083680
18.08151510 11.51277820 6.51070065
19.19522580 14.52229900 6.55656690
18.99079950 8.46036700 6.45621855
17.04414000 6.43245120 5.40032715
16.89100380 7.35064740 8.32563075
8.53659780 10.45146920 2.86715220
9.35621880 10.19256880 5.39852940
5.87358150 11.21288560 2.33189835
4.07811840 11.92035640 4.14890340
18.01342110 11.67831840 4.86582450
18.67202040 10.01763240 6.87461760
19.06558680 14.30764040 4.89977610
20.62458660 15.34943260 6.79170045
11.94364590 9.51262300 6.09875565
10.45862130 9.18553260 8.62184820
14.23524930 11.07660040 5.57852070
17.63078820 7.41656440 6.72811530
17.94705990 7.72568820 9.62985495
18.09553440 5.17869780 4.84144875
6.19110540 9.95465660 5.83861590
6.77407890 11.54328380 5.32404375
7.76913840 10.85120560 2.40604080
7.94396160 7.46456840 5.21642025
9.05040750 7.54379920 3.82614195
7.29535200 7.58132380 3.55741605
3.39701100 9.22567980 2.72902065
3.72669210 8.74715580 4.41231120
4.86491160 8.30648360 3.12535410
5.31926010 11.67510280 1.68329655
3.22681530 11.67281800 4.54051845
11.39314500 11.17053020 4.12524165
10.86725640 11.94846880 6.39060450
14.29735380 8.43358580 6.27552720
13.64005590 9.13559920 4.03402710
10.38744600 7.44548980 6.73688625
12.51603210 7.74419100 7.93051935
9.50992350 9.51475400 8.45785950
10.93931580 9.79283900 9.28234005
14.92194060 11.37513420 4.88814045
14.41005450 11.51940360 6.47809800
19.14204990 12.82037320 8.32570275
20.28806970 12.41308600 7.04267040
18.38248350 12.52560600 4.53880365
16.37398260 11.43620620 8.32822320
15.70699800 10.89664060 6.76973415
15.93589200 12.63517040 7.08373875
17.74558800 16.54009740 6.78670140
17.82990870 15.64181540 8.32124370
16.80611130 15.04797360 6.99927255
19.30715250 15.05515740 4.33048245
20.63447790 16.05044300 7.46094600
19.33722570 8.35910520 5.00528550
20.16616080 8.05271260 7.27802130
15.79097310 5.79188560 5.89373160
16.79937120 7.28959240 4.20670920
15.77551260 8.33846660 8.41830810
16.37448120 5.96263660 8.50118115
18.14453070 8.69750760 9.85426965
18.75738450 7.14347820 9.82616970
18.83417580 5.39965120 4.17775095
18.38226720 4.42310760 5.46020580
--------------------------------------------------------------------------------------------------------
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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2396
Maximum index for augmentation-charges 1421 (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 : 330
total energy-change (2. order) : 0.1451477E+04 (-0.4423873E+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 = 15095.26577841
-Hartree energ DENC = -20610.79859917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48669247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04417153
eigenvalues EBANDS = -1103.28220326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.47744911 eV
energy without entropy = 1451.52162064 energy(sigma->0) = 1451.49217295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221671E+04 (-0.1146781E+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 = 15095.26577841
-Hartree energ DENC = -20610.79859917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48669247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05960230
eigenvalues EBANDS = -2325.05713281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.80629339 eV
energy without entropy = 229.74669109 energy(sigma->0) = 229.78642596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901448E+03 (-0.5867649E+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 = 15095.26577841
-Hartree energ DENC = -20610.79859917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48669247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04033495
eigenvalues EBANDS = -2915.18265386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.33849502 eV
energy without entropy = -360.37882996 energy(sigma->0) = -360.35194000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7214689E+02 (-0.7187010E+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 = 15095.26577841
-Hartree energ DENC = -20610.79859917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48669247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03891819
eigenvalues EBANDS = -2987.32813100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.48538891 eV
energy without entropy = -432.52430710 energy(sigma->0) = -432.49836164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1638645E+01 (-0.1635654E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2814565 magnetization
Broyden mixing:
rms(total) = 0.42569E+01 rms(broyden)= 0.42544E+01
rms(prec ) = 0.44162E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -20610.79859917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48669247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928959
eigenvalues EBANDS = -2988.96714723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.12403375 eV
energy without entropy = -434.16332333 energy(sigma->0) = -434.13713028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4568787E+02 (-0.1467713E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3923000 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21038.23474098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65935210
PAW double counting = 10120.30225446 -9974.80217539
entropy T*S EENTRO = 0.04834292
eigenvalues EBANDS = -2535.91668416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43616704 eV
energy without entropy = -388.48450996 energy(sigma->0) = -388.45228135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453376E+01 (-0.1329183E+01)
number of electron 183.9999956 magnetization
augmentation part 6.1029252 magnetization
Broyden mixing:
rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21181.64619940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.81679792
PAW double counting = 15024.33349396 -14879.56161755
entropy T*S EENTRO = 0.02684948
eigenvalues EBANDS = -2396.45959939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98279096 eV
energy without entropy = -385.00964045 energy(sigma->0) = -384.99174079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1445618E+01 (-0.1999451E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1971143 magnetization
Broyden mixing:
rms(total) = 0.42973E+00 rms(broyden)= 0.42967E+00
rms(prec ) = 0.44867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.2886 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21255.89022933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78845926
PAW double counting = 17260.71106165 -17116.15603433
entropy T*S EENTRO = 0.04059429
eigenvalues EBANDS = -2324.53850893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53717338 eV
energy without entropy = -383.57776767 energy(sigma->0) = -383.55070481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5249862E+00 (-0.1502316E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1659075 magnetization
Broyden mixing:
rms(total) = 0.13864E+00 rms(broyden)= 0.13846E+00
rms(prec ) = 0.15753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2769 1.1089 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21339.81739702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99144655
PAW double counting = 18957.31058615 -18813.06833482
entropy T*S EENTRO = 0.02559776
eigenvalues EBANDS = -2243.96156983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01218719 eV
energy without entropy = -383.03778495 energy(sigma->0) = -383.02071978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6978255E-01 (-0.3297395E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1607714 magnetization
Broyden mixing:
rms(total) = 0.11906E+00 rms(broyden)= 0.11883E+00
rms(prec ) = 0.13689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.3130 1.0682 1.0682 0.7170 0.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21354.78348975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31873358
PAW double counting = 18974.54666322 -18830.26776425
entropy T*S EENTRO = 0.04212696
eigenvalues EBANDS = -2229.30615841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94240464 eV
energy without entropy = -382.98453160 energy(sigma->0) = -382.95644696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2521752E-01 (-0.3560729E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1578173 magnetization
Broyden mixing:
rms(total) = 0.79078E-01 rms(broyden)= 0.78864E-01
rms(prec ) = 0.95753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.2573 1.4075 1.0558 1.0558 0.7725 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21362.98832787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51411649
PAW double counting = 19010.72628930 -18866.43075048
entropy T*S EENTRO = 0.03773384
eigenvalues EBANDS = -2221.28373242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91718712 eV
energy without entropy = -382.95492097 energy(sigma->0) = -382.92976507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1788869E-01 (-0.1406979E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1592751 magnetization
Broyden mixing:
rms(total) = 0.66987E-01 rms(broyden)= 0.66881E-01
rms(prec ) = 0.80273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.1206 1.8317 1.0581 1.0581 0.7459 0.7459 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21380.34462323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79336446
PAW double counting = 19005.48882186 -18861.13276051
entropy T*S EENTRO = 0.03292873
eigenvalues EBANDS = -2204.24451377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89929844 eV
energy without entropy = -382.93222717 energy(sigma->0) = -382.91027468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2360472E-01 (-0.2362917E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1559455 magnetization
Broyden mixing:
rms(total) = 0.48996E-01 rms(broyden)= 0.48975E-01
rms(prec ) = 0.61128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.1130 2.1130 1.0723 1.0723 0.8613 0.8613 0.6316 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21390.55362800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97066772
PAW double counting = 18988.45576460 -18844.07892880
entropy T*S EENTRO = 0.04264210
eigenvalues EBANDS = -2194.21969534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87569371 eV
energy without entropy = -382.91833581 energy(sigma->0) = -382.88990775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1653618E-02 (-0.7610269E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1513504 magnetization
Broyden mixing:
rms(total) = 0.63656E-01 rms(broyden)= 0.63457E-01
rms(prec ) = 0.73674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.5354 2.5354 1.1305 1.1305 0.9906 0.7186 0.7186 0.6131 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21401.59910278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13984681
PAW double counting = 18970.40578185 -18826.00500596
entropy T*S EENTRO = 0.04011568
eigenvalues EBANDS = -2183.36315970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87404009 eV
energy without entropy = -382.91415577 energy(sigma->0) = -382.88741199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9869006E-02 (-0.2810174E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1521560 magnetization
Broyden mixing:
rms(total) = 0.21439E-01 rms(broyden)= 0.21157E-01
rms(prec ) = 0.29286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.8663 2.5948 1.1039 1.1039 0.7108 0.7108 0.9237 0.8153 0.5562 0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21417.84842104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37619323
PAW double counting = 18959.28561303 -18814.84985708
entropy T*S EENTRO = 0.04093981
eigenvalues EBANDS = -2167.37612304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86417109 eV
energy without entropy = -382.90511090 energy(sigma->0) = -382.87781769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3171524E-02 (-0.5785849E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1512028 magnetization
Broyden mixing:
rms(total) = 0.14726E-01 rms(broyden)= 0.14709E-01
rms(prec ) = 0.21531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
3.3634 2.5079 0.7182 0.7182 1.0970 1.0970 1.0488 0.8818 0.8818 0.5880
0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21425.76329936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47499935
PAW double counting = 18949.71580711 -18805.27049624
entropy T*S EENTRO = 0.03996619
eigenvalues EBANDS = -2159.57180366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86734261 eV
energy without entropy = -382.90730880 energy(sigma->0) = -382.88066467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8181181E-02 (-0.2820327E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1505181 magnetization
Broyden mixing:
rms(total) = 0.12332E-01 rms(broyden)= 0.12302E-01
rms(prec ) = 0.16743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
4.4227 2.4989 2.2721 0.7195 0.7195 1.2284 1.0421 1.0421 0.8033 0.8033
0.4640 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21434.74254203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55232440
PAW double counting = 18934.53458106 -18790.08261889
entropy T*S EENTRO = 0.04041042
eigenvalues EBANDS = -2150.68516276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87552379 eV
energy without entropy = -382.91593422 energy(sigma->0) = -382.88899393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1547598E-01 (-0.5098416E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1487766 magnetization
Broyden mixing:
rms(total) = 0.21290E-01 rms(broyden)= 0.21227E-01
rms(prec ) = 0.23698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
4.9777 2.4890 2.4890 0.7102 0.7102 1.1641 1.0234 1.0234 0.8292 0.8292
0.7369 0.4697 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21446.01982783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61897710
PAW double counting = 18921.23285660 -18776.78034434
entropy T*S EENTRO = 0.03911844
eigenvalues EBANDS = -2139.48926374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89099977 eV
energy without entropy = -382.93011821 energy(sigma->0) = -382.90403925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4184913E-02 (-0.2104514E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1499056 magnetization
Broyden mixing:
rms(total) = 0.94426E-02 rms(broyden)= 0.94162E-02
rms(prec ) = 0.10697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
5.2502 2.5193 2.5193 1.0886 1.0616 1.0616 0.9224 0.9224 0.7046 0.7046
0.6059 0.6059 0.4705 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21448.18448787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62589212
PAW double counting = 18921.46380925 -18777.01041374
entropy T*S EENTRO = 0.03957771
eigenvalues EBANDS = -2137.33704616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89518468 eV
energy without entropy = -382.93476239 energy(sigma->0) = -382.90837725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4171838E-02 (-0.5116290E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1499098 magnetization
Broyden mixing:
rms(total) = 0.54811E-02 rms(broyden)= 0.54649E-02
rms(prec ) = 0.65138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
5.7819 2.7471 2.5322 1.2773 1.2773 1.2872 0.7111 0.7111 0.9119 0.9119
0.7879 0.7150 0.7150 0.4744 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21449.20840379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62590479
PAW double counting = 18925.14432071 -18780.69067373
entropy T*S EENTRO = 0.03976694
eigenvalues EBANDS = -2136.31775545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89935652 eV
energy without entropy = -382.93912346 energy(sigma->0) = -382.91261217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8189303E-02 (-0.6996956E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1503586 magnetization
Broyden mixing:
rms(total) = 0.10072E-01 rms(broyden)= 0.10039E-01
rms(prec ) = 0.11088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
6.5922 2.9705 2.3616 1.8469 0.7095 0.7095 1.1111 1.1111 1.0449 0.8747
0.8747 0.8101 0.8101 0.6604 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21450.62047966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61332102
PAW double counting = 18934.61033773 -18790.15449574
entropy T*S EENTRO = 0.04034847
eigenvalues EBANDS = -2134.90406165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90754582 eV
energy without entropy = -382.94789429 energy(sigma->0) = -382.92099531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2994250E-02 (-0.1662705E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1501261 magnetization
Broyden mixing:
rms(total) = 0.45765E-02 rms(broyden)= 0.45696E-02
rms(prec ) = 0.50704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
6.9493 3.3021 2.4447 2.4447 1.1832 1.1832 1.0611 1.0611 0.7115 0.7115
0.9113 0.9113 0.7515 0.7515 0.7214 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.26182934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60975146
PAW double counting = 18934.44105445 -18789.98414234
entropy T*S EENTRO = 0.03996798
eigenvalues EBANDS = -2134.26282629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91054007 eV
energy without entropy = -382.95050805 energy(sigma->0) = -382.92386273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3919471E-02 (-0.4024423E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1496262 magnetization
Broyden mixing:
rms(total) = 0.15885E-02 rms(broyden)= 0.15623E-02
rms(prec ) = 0.18149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
7.2194 3.5754 2.4284 2.4284 1.2699 1.2699 0.7114 0.7114 0.9953 0.9953
0.9187 0.9187 0.9028 0.7908 0.7908 0.6659 0.4699 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.62623209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60492651
PAW double counting = 18937.13027312 -18792.67331205
entropy T*S EENTRO = 0.03976072
eigenvalues EBANDS = -2133.89735977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91445954 eV
energy without entropy = -382.95422027 energy(sigma->0) = -382.92771312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8240446E-03 (-0.4484100E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1495988 magnetization
Broyden mixing:
rms(total) = 0.19638E-02 rms(broyden)= 0.19582E-02
rms(prec ) = 0.21614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
7.5569 3.8593 2.4217 2.4217 1.2882 1.2882 1.0492 1.0492 0.7116 0.7116
1.0224 1.0224 0.8919 0.8919 0.7189 0.7189 0.6832 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.69610326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60246404
PAW double counting = 18936.70997552 -18792.25319633
entropy T*S EENTRO = 0.03971605
eigenvalues EBANDS = -2133.82562361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91528359 eV
energy without entropy = -382.95499964 energy(sigma->0) = -382.92852227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6225559E-03 (-0.1822340E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1496266 magnetization
Broyden mixing:
rms(total) = 0.13751E-02 rms(broyden)= 0.13749E-02
rms(prec ) = 0.15360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
7.8365 4.3384 2.4901 2.4901 1.4839 1.4839 0.7115 0.7115 1.0630 1.0630
1.1064 1.1064 0.9484 0.8774 0.8774 0.7637 0.7637 0.6781 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.77789775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60131346
PAW double counting = 18936.68250938 -18792.22596106
entropy T*S EENTRO = 0.03972986
eigenvalues EBANDS = -2133.74308405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91590614 eV
energy without entropy = -382.95563601 energy(sigma->0) = -382.92914943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7887331E-03 (-0.4590869E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1496666 magnetization
Broyden mixing:
rms(total) = 0.99757E-03 rms(broyden)= 0.99106E-03
rms(prec ) = 0.11081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
7.9778 4.8992 2.5373 2.5373 1.9374 1.3224 1.1260 1.1260 1.1175 1.1175
0.7115 0.7115 1.0147 0.8856 0.8449 0.8449 0.7493 0.7493 0.6778 0.4698
0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.84210374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60062915
PAW double counting = 18936.35688906 -18791.90073885
entropy T*S EENTRO = 0.03980676
eigenvalues EBANDS = -2133.67866126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91669488 eV
energy without entropy = -382.95650163 energy(sigma->0) = -382.92996380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2587389E-03 (-0.6993553E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1496378 magnetization
Broyden mixing:
rms(total) = 0.47482E-03 rms(broyden)= 0.47447E-03
rms(prec ) = 0.54054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
8.3174 5.1196 2.6382 2.6382 2.0223 1.2508 1.2508 1.2452 1.2452 1.1324
1.1324 0.7115 0.7115 0.8697 0.8697 0.7621 0.7621 0.8479 0.8479 0.6803
0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.86518837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60042745
PAW double counting = 18935.74641374 -18791.29042778
entropy T*S EENTRO = 0.03977412
eigenvalues EBANDS = -2133.65543678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91695362 eV
energy without entropy = -382.95672774 energy(sigma->0) = -382.93021166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1589291E-03 (-0.6955390E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1496222 magnetization
Broyden mixing:
rms(total) = 0.30795E-03 rms(broyden)= 0.30684E-03
rms(prec ) = 0.35230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
8.3028 5.3242 2.8260 2.5754 1.7909 1.7909 1.3011 1.3011 1.2974 1.1111
1.1111 0.7114 0.7114 0.9983 0.9983 0.7517 0.7517 0.8363 0.8363 0.7946
0.6812 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.89580297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60049626
PAW double counting = 18935.02503425 -18790.56898999
entropy T*S EENTRO = 0.03975934
eigenvalues EBANDS = -2133.62509345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91711254 eV
energy without entropy = -382.95687189 energy(sigma->0) = -382.93036566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9892158E-04 (-0.2252297E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1496416 magnetization
Broyden mixing:
rms(total) = 0.24020E-03 rms(broyden)= 0.24002E-03
rms(prec ) = 0.27699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
8.5390 5.7358 3.1959 2.3645 2.2984 2.2984 1.2965 1.2965 0.7114 0.7114
1.1153 1.1153 1.1584 1.1584 0.9964 0.9964 0.7550 0.7550 0.8522 0.8522
0.7862 0.6804 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.90839261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60043857
PAW double counting = 18934.87067678 -18790.41451667
entropy T*S EENTRO = 0.03976831
eigenvalues EBANDS = -2133.61266986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91721147 eV
energy without entropy = -382.95697978 energy(sigma->0) = -382.93046757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7232867E-04 (-0.3715091E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1496893 magnetization
Broyden mixing:
rms(total) = 0.30257E-03 rms(broyden)= 0.30246E-03
rms(prec ) = 0.32396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
8.5644 5.7971 3.2060 2.4117 2.4117 2.2879 1.2232 1.2232 0.7114 0.7114
1.1482 1.1482 1.1475 1.1475 1.0129 1.0129 0.7540 0.7540 0.8193 0.8193
0.4698 0.4698 0.7720 0.7720 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.92034666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60020532
PAW double counting = 18934.87219328 -18790.41594674
entropy T*S EENTRO = 0.03976750
eigenvalues EBANDS = -2133.60064051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91728380 eV
energy without entropy = -382.95705130 energy(sigma->0) = -382.93053963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9556763E-05 (-0.8542984E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1496893 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.26577841
-Hartree energ DENC = -21451.92406866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60034463
PAW double counting = 18934.92930783 -18790.47310357
entropy T*S EENTRO = 0.03975687
eigenvalues EBANDS = -2133.59701445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91729335 eV
energy without entropy = -382.95705022 energy(sigma->0) = -382.93054564
--------------------------------------------------------------------------------------------------------
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 -57.5608 2 -57.3969 3 -57.9474 4 -57.6705 5 -57.4992
6 -58.0390 7 -93.0402 8 -93.5022 9 -93.0173 10 -92.8005
11 -92.6993 12 -93.2262 13 -93.5957 14 -93.1387 15 -92.7664
16 -92.8436 17 -79.3440 18 -79.6765 19 -80.4102 20 -80.2285
21 -79.5979 22 -79.8426 23 -80.5283 24 -80.3081 25 -71.9156
26 -72.0855 27 -72.2965 28 -71.9051 29 -72.3840 30 -72.1720
31 -41.6737 32 -41.5812 33 -43.3857 34 -41.1899 35 -41.1473
36 -41.2525 37 -41.7446 38 -41.7803 39 -41.7147 40 -44.7318
41 -44.6704 42 -39.7171 43 -39.6933 44 -39.7744 45 -39.7399
46 -39.6584 47 -39.7430 48 -42.8052 49 -42.8222 50 -43.0136
51 -43.2154 52 -41.7860 53 -41.6958 54 -43.6214 55 -41.4109
56 -41.5792 57 -41.6123 58 -41.8308 59 -41.8628 60 -41.8155
61 -44.8489 62 -44.7468 63 -39.9175 64 -39.8596 65 -39.7951
66 -39.7985 67 -39.7490 68 -39.8385 69 -43.0920 70 -43.0936
71 -42.9114 72 -42.9273
E-fermi : -5.0688 XC(G=0): -1.0266 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0859 2.00000
2 -24.9861 2.00000
3 -24.5322 2.00000
4 -24.4307 2.00000
5 -24.2197 2.00000
6 -24.0326 2.00000
7 -23.7064 2.00000
8 -23.5000 2.00000
9 -20.6950 2.00000
10 -20.5793 2.00000
11 -20.3191 2.00000
12 -20.2672 2.00000
13 -19.5378 2.00000
14 -19.5110 2.00000
15 -17.3188 2.00000
16 -17.2058 2.00000
17 -16.8541 2.00000
18 -16.6748 2.00000
19 -16.4640 2.00000
20 -16.2481 2.00000
21 -13.7506 2.00000
22 -13.5686 2.00000
23 -13.3978 2.00000
24 -13.1997 2.00000
25 -12.7885 2.00000
26 -12.7770 2.00000
27 -12.5862 2.00000
28 -12.4913 2.00000
29 -12.2979 2.00000
30 -12.1340 2.00000
31 -11.7478 2.00000
32 -11.7079 2.00000
33 -11.4934 2.00000
34 -11.4818 2.00000
35 -11.3208 2.00000
36 -11.2179 2.00000
37 -10.5948 2.00000
38 -10.4906 2.00000
39 -10.2628 2.00000
40 -10.1560 2.00000
41 -10.0450 2.00000
42 -9.9033 2.00000
43 -9.8788 2.00000
44 -9.7635 2.00000
45 -9.7194 2.00000
46 -9.6634 2.00000
47 -9.5983 2.00000
48 -9.5278 2.00000
49 -9.4242 2.00000
50 -9.3979 2.00000
51 -9.3142 2.00000
52 -9.2664 2.00000
53 -9.1709 2.00000
54 -9.0624 2.00000
55 -9.0292 2.00000
56 -8.8884 2.00000
57 -8.8456 2.00000
58 -8.6807 2.00000
59 -8.6646 2.00000
60 -8.6011 2.00000
61 -8.4618 2.00000
62 -8.4419 2.00000
63 -8.2042 2.00000
64 -8.1451 2.00000
65 -8.1165 2.00000
66 -8.0409 2.00000
67 -7.9088 2.00000
68 -7.8969 2.00000
69 -7.8664 2.00000
70 -7.7705 2.00000
71 -7.5492 2.00000
72 -7.4662 2.00000
73 -7.4278 2.00000
74 -7.3281 2.00000
75 -7.2241 2.00000
76 -7.1149 2.00000
77 -7.0192 2.00000
78 -7.0080 2.00000
79 -6.9006 2.00000
80 -6.8226 2.00000
81 -6.8015 2.00000
82 -6.7394 2.00000
83 -6.7039 2.00000
84 -6.5354 2.00000
85 -6.1324 2.00000
86 -6.0638 2.00000
87 -5.9161 2.00000
88 -5.8394 2.00000
89 -5.5282 2.00546
90 -5.2855 2.06351
91 -5.2517 2.02764
92 -5.2043 1.90339
93 -0.8430 -0.00000
94 -0.7459 -0.00000
95 -0.4069 -0.00000
96 -0.2670 -0.00000
97 -0.1775 -0.00000
98 -0.1170 -0.00000
99 -0.0316 -0.00000
100 0.0152 -0.00000
101 0.1687 -0.00000
102 0.2476 -0.00000
103 0.2828 0.00000
104 0.3508 0.00000
105 0.3829 0.00000
106 0.4128 0.00000
107 0.5211 0.00000
108 0.5507 0.00000
109 0.5903 0.00000
110 0.6300 0.00000
111 0.6672 0.00000
112 0.6720 0.00000
113 0.7006 0.00000
114 0.7157 0.00000
115 0.7518 0.00000
116 0.7818 0.00000
117 0.8080 0.00000
118 0.8328 0.00000
119 0.8512 0.00000
120 0.8732 0.00000
121 0.9086 0.00000
122 0.9254 0.00000
123 0.9574 0.00000
124 1.0605 0.00000
125 1.0717 0.00000
126 1.0846 0.00000
127 1.0976 0.00000
128 1.1319 0.00000
129 1.1481 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.101 0.203 -0.036 0.015 0.032 -0.006
-3.067 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 4921.99267 4451.29475 5721.96557 714.28543 -459.86921 1293.97301
Hartree 6869.73069 6596.36912 7985.84261 610.60018 -388.13043 1231.01691
E(xc) -723.95944 -724.47512 -724.18930 0.28128 -0.28824 0.08351
Local -13782.24279-13037.62470-15675.40764 -1317.64657 825.54652 -2526.46502
n-local -65.40793 -62.96617 -64.78519 -0.35452 -0.46921 -1.62876
augment 10.94448 10.21080 10.08511 -0.32138 1.48714 -0.01218
Kinetic 2748.05542 2743.51928 2723.82206 -6.28128 21.93583 5.44811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1241525 -10.9092859 -9.9040304 0.5631313 0.2124118 2.4155787
in kB -1.4462592 -1.9420678 -1.7631126 0.1002485 0.0378135 0.4300206
external PRESSURE = -1.7171465 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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-.367E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.922E+02 -.206E+01 -.627E+01 0.505E+01 0.150E-04 0.271E-05 -.142E-03
-.382E+02 -.906E+02 -.710E+02 0.385E+02 0.967E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.324E-04 0.516E-05 0.104E-03
-.487E+02 0.155E+02 0.518E+02 0.495E+02 -.157E+02 -.548E+02 -.726E+00 0.164E+00 0.299E+01 -.435E-04 -.467E-04 0.501E-05
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.210E+02 -.244E+01 0.846E+00 -.170E+01 -.728E-04 -.724E-04 -.219E-04
0.358E+02 0.468E+02 0.980E+00 -.384E+02 -.482E+02 0.344E-02 0.262E+01 0.134E+01 -.979E+00 0.241E-04 0.370E-04 0.131E-04
0.505E+01 0.316E+01 0.544E+02 -.559E+01 -.136E+01 -.569E+02 0.536E+00 -.178E+01 0.249E+01 0.121E-04 0.511E-05 0.269E-04
0.324E+02 -.428E+00 -.312E+02 -.347E+02 0.243E+01 0.314E+02 0.233E+01 -.201E+01 -.174E+00 0.190E-04 -.347E-04 0.751E-05
0.165E+02 0.593E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.111E+01 0.286E+01 -.379E+00 0.408E-04 0.406E-04 -.717E-04
-.305E+02 -.575E+02 -.562E+02 0.318E+02 0.644E+02 0.579E+02 -.133E+01 -.689E+01 -.167E+01 -.877E-05 0.519E-04 0.172E-04
-.774E+02 0.579E+02 -.454E+02 0.831E+02 -.620E+02 0.469E+02 -.569E+01 0.416E+01 -.147E+01 0.303E-04 -.289E-04 -.360E-04
-.714E+02 0.124E+02 0.652E+02 0.766E+02 -.108E+02 -.700E+02 -.514E+01 -.153E+01 0.477E+01 -.888E-04 0.640E-04 0.103E-03
-.362E+02 0.840E+02 -.328E+02 0.381E+02 -.894E+02 0.370E+02 -.195E+01 0.537E+01 -.430E+01 -.557E-04 0.173E-03 -.972E-05
-----------------------------------------------------------------------------------------------
0.401E+02 -.598E+02 -.318E+02 -.284E-13 0.171E-12 0.256E-12 -.402E+02 0.598E+02 0.318E+02 0.192E-02 -.673E-02 0.608E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53965 10.52651 4.96101 -0.015796 0.005850 0.001786
8.09863 7.92325 4.22810 -0.004783 0.008090 -0.005603
4.19268 9.10246 3.47975 -0.003162 0.002239 0.001276
19.26627 12.78956 7.22955 0.024995 -0.014214 -0.028732
16.36913 11.63563 7.24653 0.648456 -0.003822 0.541628
17.76797 15.53133 7.22728 0.006678 0.007596 0.001798
8.15790 9.78721 4.33327 0.004850 0.005456 0.019429
5.13848 10.69702 3.74646 0.001854 0.003879 -0.004354
10.90120 10.77073 5.47425 0.008402 -0.018568 0.001458
13.57672 9.48209 5.48612 -0.306430 -0.046718 -0.168431
11.33195 8.42893 7.34084 -0.053086 0.047170 0.065623
18.08152 11.51278 6.51070 0.050869 0.024476 0.144875
19.19523 14.52230 6.55657 0.023389 0.004647 0.017635
18.99080 8.46037 6.45622 -0.040404 -0.055744 -0.026745
17.04414 6.43245 5.40033 0.083626 -0.141069 -0.032541
16.89100 7.35065 8.32563 -0.140462 -0.023568 -0.231068
8.53660 10.45147 2.86715 -0.014776 -0.016198 -0.009137
9.35622 10.19257 5.39853 0.008039 0.017078 -0.013041
5.87358 11.21289 2.33190 -0.003550 0.017726 -0.006242
4.07812 11.92036 4.14890 -0.001803 -0.021103 0.010791
18.01342 11.67832 4.86582 -0.074750 -0.014490 -0.024207
18.67202 10.01763 6.87462 -0.006308 0.056008 0.007711
19.06559 14.30764 4.89978 -0.005976 -0.015479 -0.009716
20.62459 15.34943 6.79170 -0.022786 -0.002439 -0.003650
11.94365 9.51262 6.09876 0.063670 0.008073 -0.019278
10.45862 9.18553 8.62185 0.011907 -0.025726 -0.013645
14.23525 11.07660 5.57852 -0.916159 -0.184909 -0.553888
17.63079 7.41656 6.72812 0.034754 0.064788 0.137480
17.94706 7.72569 9.62985 0.098474 0.018821 0.046421
18.09553 5.17870 4.84145 -0.051371 0.026480 -0.003730
6.19111 9.95466 5.83862 0.004465 0.000929 -0.008783
6.77408 11.54328 5.32404 0.007390 -0.000685 -0.005963
7.76914 10.85121 2.40604 0.007223 -0.000813 -0.004025
7.94396 7.46457 5.21642 0.001130 -0.004137 -0.007370
9.05041 7.54380 3.82614 -0.000034 -0.008080 0.005334
7.29535 7.58132 3.55742 0.002911 0.001163 0.005657
3.39701 9.22568 2.72902 0.000389 0.004327 -0.000945
3.72669 8.74716 4.41231 -0.002480 0.001663 0.003102
4.86491 8.30648 3.12535 0.001303 -0.001826 0.000598
5.31926 11.67510 1.68330 0.000224 -0.002202 0.006564
3.22682 11.67282 4.54052 0.005545 -0.003674 0.000864
11.39314 11.17053 4.12524 -0.003532 0.004092 0.014091
10.86726 11.94847 6.39060 0.002888 -0.006713 -0.009133
14.29735 8.43359 6.27553 0.021192 0.051651 -0.008924
13.64006 9.13560 4.03403 0.024705 -0.014690 0.014877
10.38745 7.44549 6.73689 0.006630 -0.000879 -0.005206
12.51603 7.74419 7.93052 0.011931 -0.005948 -0.011421
9.50992 9.51475 8.45786 0.008949 -0.000569 -0.002270
10.93932 9.79284 9.28234 -0.015401 -0.006442 -0.016127
14.92194 11.37513 4.88814 -0.011885 0.040904 -0.009131
14.41005 11.51940 6.47810 -0.633707 0.116462 -0.428097
19.14205 12.82037 8.32570 -0.001659 -0.003286 -0.005286
20.28807 12.41309 7.04267 0.006717 0.016460 -0.000222
18.38248 12.52561 4.53880 0.009393 0.022784 -0.010386
16.37398 11.43621 8.32822 0.095119 0.062130 0.070249
15.70700 10.89664 6.76973 0.946252 -0.093336 0.414504
15.93589 12.63517 7.08374 0.054470 0.036832 0.026680
17.74559 16.54010 6.78670 -0.001747 -0.002568 -0.001738
17.82991 15.64182 8.32124 -0.001198 0.001145 0.004338
16.80611 15.04797 6.99927 -0.004540 0.005314 0.001226
19.30715 15.05516 4.33048 0.002042 0.003869 -0.006185
20.63448 16.05044 7.46095 0.000677 0.001393 -0.002180
19.33723 8.35911 5.00529 0.003706 0.008958 0.004338
20.16616 8.05271 7.27802 0.010073 0.009642 0.014689
15.79097 5.79189 5.89373 0.002568 0.015080 0.004210
16.79937 7.28959 4.20671 -0.005783 0.015382 -0.000150
15.77551 8.33847 8.41831 0.028496 -0.010010 0.053347
16.37448 5.96264 8.50118 0.011439 -0.005442 0.026772
18.14453 8.69751 9.85427 -0.003755 0.013978 0.017687
18.75738 7.14348 9.82617 0.022155 -0.012194 0.021601
18.83418 5.39965 4.17775 -0.009588 0.002949 0.003767
18.38227 4.42311 5.46021 -0.013034 0.012053 -0.014857
-----------------------------------------------------------------------------------
total drift: -0.042266 -0.024043 -0.001927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9172933519 eV
energy without entropy= -382.9570502174 energy(sigma->0) = -382.93054564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.676 1.514 0.017 2.208
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.985 0.238 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.950 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.241 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.236 0.014 3.212
27 0.968 2.242 0.014 3.224
28 0.974 2.196 0.006 3.176
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 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.003 0.000 0.163
57 0.163 0.002 0.000 0.165
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 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 700.069
User time (sec): 630.068
System time (sec): 70.001
Elapsed time (sec): 701.757
Maximum memory used (kb): 1304824.
Average memory used (kb): N/A
Minor page faults: 432561
Major page faults: 0
Voluntary context switches: 12359