iterations/neb0_image08_iter1_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 00:02:20
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 0.362 0.526 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.466 0.511 0.413- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.580 0.356 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.516 0.399 0.462- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.568 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.238 0.477 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.394 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.425- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.564 0.267 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.514- 40 0.97 8 1.68
20 0.418 0.619 0.332- 41 0.97 8 1.66
21 0.604 0.341 0.493- 54 0.98 12 1.66
22 0.598 0.465 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.594 0.230 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.638 0.633- 72 1.02 71 1.02 15 1.73
31 0.362 0.486 0.373- 1 1.10
32 0.337 0.563 0.401- 1 1.11
33 0.370 0.586 0.597- 17 0.98
34 0.371 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.410 0.428 0.578- 2 1.10
37 0.498 0.538 0.412- 3 1.10
38 0.465 0.480 0.352- 3 1.10
39 0.467 0.477 0.470- 3 1.10
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.275 0.545- 11 1.49
48 0.261 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.134 0.490 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.388 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.497 0.432 0.417- 5 1.10
56 0.515 0.420 0.530- 5 1.10
57 0.499 0.350 0.464- 5 1.10
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.483 0.280 0.320- 6 1.10
61 0.582 0.180 0.382- 23 0.97
62 0.580 0.226 0.152- 24 0.97
63 0.663 0.481 0.540- 14 1.49
64 0.673 0.509 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.713 0.425- 16 1.49
69 0.597 0.587 0.268- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.707 0.601 0.651- 30 1.02
72 0.702 0.678 0.605- 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)
0.362153110 0.526186790 0.423496270
0.374750540 0.417218840 0.569946640
0.466465680 0.510703730 0.413035460
0.579808280 0.356471520 0.308368860
0.515775780 0.398740420 0.461983620
0.502955100 0.256780920 0.266820050
0.343116620 0.493184240 0.534552280
0.417394790 0.568303760 0.419311180
0.237866370 0.476810150 0.557225090
0.182179510 0.393733480 0.680502810
0.233820920 0.328077200 0.524723300
0.575031990 0.390041050 0.425350110
0.563857370 0.267385130 0.290459500
0.641409060 0.509925570 0.459026290
0.632161550 0.618552440 0.596402460
0.602029560 0.644660620 0.406616770
0.346355820 0.553456440 0.609818070
0.290195590 0.471195610 0.526617000
0.418992320 0.612725720 0.514407250
0.417715290 0.619192220 0.331524520
0.603658080 0.340967940 0.493376360
0.597679840 0.465076820 0.430375740
0.579139160 0.228754080 0.384731760
0.593575330 0.230389160 0.210571130
0.218215810 0.398088940 0.588658190
0.235039140 0.340443370 0.411106080
0.134673090 0.442068750 0.673321310
0.625915850 0.591006560 0.486105990
0.613018690 0.625618740 0.297042650
0.685186830 0.638368290 0.632562160
0.361704920 0.485754160 0.373462690
0.337220800 0.563359390 0.401497470
0.370142970 0.585589080 0.596761670
0.371429930 0.376220820 0.521448530
0.362076040 0.399162020 0.634450520
0.410462740 0.428196130 0.578240050
0.498246020 0.538352520 0.412260700
0.465039610 0.480113680 0.352063840
0.467430170 0.476542170 0.470466390
0.444250140 0.642030270 0.524694160
0.446057430 0.628001790 0.302753510
0.232077160 0.522453880 0.635240070
0.212340840 0.503352560 0.479528850
0.169287800 0.322038190 0.688635650
0.205215200 0.418072440 0.762403460
0.279746270 0.306388530 0.549632230
0.200686440 0.274659370 0.544997010
0.261472290 0.364445060 0.383166680
0.206563930 0.351108970 0.377099340
0.134474980 0.489654760 0.697103270
0.111999460 0.436133920 0.623557740
0.560392870 0.388240050 0.262426500
0.615135710 0.361617710 0.288779290
0.602107030 0.293827850 0.475893200
0.496660580 0.431716460 0.417427330
0.514561470 0.420220580 0.529501120
0.498989110 0.349831720 0.464366410
0.493618350 0.203678040 0.262163270
0.493724820 0.280964010 0.203443600
0.482532690 0.279710300 0.319546950
0.581795540 0.180407530 0.382484910
0.580366200 0.226377790 0.151851050
0.663415450 0.481110710 0.539671390
0.673142280 0.509496390 0.382382700
0.604890820 0.680813440 0.603210040
0.616036140 0.565641020 0.658437570
0.552293560 0.643745970 0.414800470
0.618958400 0.713436360 0.425324500
0.596764630 0.586870850 0.267525540
0.644701060 0.628927050 0.273231030
0.706552320 0.601212720 0.650618340
0.702130760 0.677521550 0.605498370
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)
0.36215311 0.52618679 0.42349627
0.37475054 0.41721884 0.56994664
0.46646568 0.51070373 0.41303546
0.57980828 0.35647152 0.30836886
0.51577578 0.39874042 0.46198362
0.50295510 0.25678092 0.26682005
0.34311662 0.49318424 0.53455228
0.41739479 0.56830376 0.41931118
0.23786637 0.47681015 0.55722509
0.18217951 0.39373348 0.68050281
0.23382092 0.32807720 0.52472330
0.57503199 0.39004105 0.42535011
0.56385737 0.26738513 0.29045950
0.64140906 0.50992557 0.45902629
0.63216155 0.61855244 0.59640246
0.60202956 0.64466062 0.40661677
0.34635582 0.55345644 0.60981807
0.29019559 0.47119561 0.52661700
0.41899232 0.61272572 0.51440725
0.41771529 0.61919222 0.33152452
0.60365808 0.34096794 0.49337636
0.59767984 0.46507682 0.43037574
0.57913916 0.22875408 0.38473176
0.59357533 0.23038916 0.21057113
0.21821581 0.39808894 0.58865819
0.23503914 0.34044337 0.41110608
0.13467309 0.44206875 0.67332131
0.62591585 0.59100656 0.48610599
0.61301869 0.62561874 0.29704265
0.68518683 0.63836829 0.63256216
0.36170492 0.48575416 0.37346269
0.33722080 0.56335939 0.40149747
0.37014297 0.58558908 0.59676167
0.37142993 0.37622082 0.52144853
0.36207604 0.39916202 0.63445052
0.41046274 0.42819613 0.57824005
0.49824602 0.53835252 0.41226070
0.46503961 0.48011368 0.35206384
0.46743017 0.47654217 0.47046639
0.44425014 0.64203027 0.52469416
0.44605743 0.62800179 0.30275351
0.23207716 0.52245388 0.63524007
0.21234084 0.50335256 0.47952885
0.16928780 0.32203819 0.68863565
0.20521520 0.41807244 0.76240346
0.27974627 0.30638853 0.54963223
0.20068644 0.27465937 0.54499701
0.26147229 0.36444506 0.38316668
0.20656393 0.35110897 0.37709934
0.13447498 0.48965476 0.69710327
0.11199946 0.43613392 0.62355774
0.56039287 0.38824005 0.26242650
0.61513571 0.36161771 0.28877929
0.60210703 0.29382785 0.47589320
0.49666058 0.43171646 0.41742733
0.51456147 0.42022058 0.52950112
0.49898911 0.34983172 0.46436641
0.49361835 0.20367804 0.26216327
0.49372482 0.28096401 0.20344360
0.48253269 0.27971030 0.31954695
0.58179554 0.18040753 0.38248491
0.58036620 0.22637779 0.15185105
0.66341545 0.48111071 0.53967139
0.67314228 0.50949639 0.38238270
0.60489082 0.68081344 0.60321004
0.61603614 0.56564102 0.65843757
0.55229356 0.64374597 0.41480047
0.61895840 0.71343636 0.42532450
0.59676463 0.58687085 0.26752554
0.64470106 0.62892705 0.27323103
0.70655232 0.60121272 0.65061834
0.70213076 0.67752155 0.60549837
position of ions in cartesian coordinates (Angst):
10.86459330 10.52373580 6.35244405
11.24251620 8.34437680 8.54919960
13.99397040 10.21407460 6.19553190
17.39424840 7.12943040 4.62553290
15.47327340 7.97480840 6.92975430
15.08865300 5.13561840 4.00230075
10.29349860 9.86368480 8.01828420
12.52184370 11.36607520 6.28966770
7.13599110 9.53620300 8.35837635
5.46538530 7.87466960 10.20754215
7.01462760 6.56154400 7.87084950
17.25095970 7.80082100 6.38025165
16.91572110 5.34770260 4.35689250
19.24227180 10.19851140 6.88539435
18.96484650 12.37104880 8.94603690
18.06088680 12.89321240 6.09925155
10.39067460 11.06912880 9.14727105
8.70586770 9.42391220 7.89925500
12.56976960 12.25451440 7.71610875
12.53145870 12.38384440 4.97286780
18.10974240 6.81935880 7.40064540
17.93039520 9.30153640 6.45563610
17.37417480 4.57508160 5.77097640
17.80725990 4.60778320 3.15856695
6.54647430 7.96177880 8.82987285
7.05117420 6.80886740 6.16659120
4.04019270 8.84137500 10.09981965
18.77747550 11.82013120 7.29158985
18.39056070 12.51237480 4.45563975
20.55560490 12.76736580 9.48843240
10.85114760 9.71508320 5.60194035
10.11662400 11.26718780 6.02246205
11.10428910 11.71178160 8.95142505
11.14289790 7.52441640 7.82172795
10.86228120 7.98324040 9.51675780
12.31388220 8.56392260 8.67360075
14.94738060 10.76705040 6.18391050
13.95118830 9.60227360 5.28095760
14.02290510 9.53084340 7.05699585
13.32750420 12.84060540 7.87041240
13.38172290 12.56003580 4.54130265
6.96231480 10.44907760 9.52860105
6.37022520 10.06705120 7.19293275
5.07863400 6.44076380 10.32953475
6.15645600 8.36144880 11.43605190
8.39238810 6.12777060 8.24448345
6.02059320 5.49318740 8.17495515
7.84416870 7.28890120 5.74750020
6.19691790 7.02217940 5.65649010
4.03424940 9.79309520 10.45654905
3.35998380 8.72267840 9.35336610
16.81178610 7.76480100 3.93639750
18.45407130 7.23235420 4.33168935
18.06321090 5.87655700 7.13839800
14.89981740 8.63432920 6.26140995
15.43684410 8.40441160 7.94251680
14.96967330 6.99663440 6.96549615
14.80855050 4.07356080 3.93244905
14.81174460 5.61928020 3.05165400
14.47598070 5.59420600 4.79320425
17.45386620 3.60815060 5.73727365
17.41098600 4.52755580 2.27776575
19.90246350 9.62221420 8.09507085
20.19426840 10.18992780 5.73574050
18.14672460 13.61626880 9.04815060
18.48108420 11.31282040 9.87656355
16.56880680 12.87491940 6.22200705
18.56875200 14.26872720 6.37986750
17.90293890 11.73741700 4.01288310
19.34103180 12.57854100 4.09846545
21.19656960 12.02425440 9.75927510
21.06392280 13.55043100 9.08247555
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2385
Maximum index for augmentation-charges 4249 (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) : 0.1508882E+04 (-0.4356427E+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 = 15752.66038435
-Hartree energ DENC = -21267.76148266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38239395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00981120
eigenvalues EBANDS = -1046.23932671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.88210992 eV
energy without entropy = 1508.89192112 energy(sigma->0) = 1508.88538032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257505E+04 (-0.1181898E+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 = 15752.66038435
-Hartree energ DENC = -21267.76148266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38239395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03459929
eigenvalues EBANDS = -2303.78851085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.37733627 eV
energy without entropy = 251.34273698 energy(sigma->0) = 251.36580318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6060007E+03 (-0.6018728E+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 = 15752.66038435
-Hartree energ DENC = -21267.76148266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38239395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03126288
eigenvalues EBANDS = -2909.78586237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.62335166 eV
energy without entropy = -354.65461454 energy(sigma->0) = -354.63377262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7765620E+02 (-0.7731562E+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 = 15752.66038435
-Hartree energ DENC = -21267.76148266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38239395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03019908
eigenvalues EBANDS = -2987.44100231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.27955540 eV
energy without entropy = -432.30975448 energy(sigma->0) = -432.28962176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1820173E+01 (-0.1817381E+01)
number of electron 184.0000044 magnetization
augmentation part 8.2848983 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -21267.76148266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38239395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041706
eigenvalues EBANDS = -2989.26139340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.09972850 eV
energy without entropy = -434.13014557 energy(sigma->0) = -434.10986753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4588095E+02 (-0.1487715E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3959722 magnetization
Broyden mixing:
rms(total) = 0.20844E+01 rms(broyden)= 0.20837E+01
rms(prec ) = 0.21224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -21693.30135215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.61929330
PAW double counting = 10125.40637437 -9979.91162839
entropy T*S EENTRO = 0.03854263
eigenvalues EBANDS = -2537.97209357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21877386 eV
energy without entropy = -388.25731649 energy(sigma->0) = -388.23162140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3530486E+01 (-0.1231064E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1052929 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
1.2923 1.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -21833.54201703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.79974043
PAW double counting = 15041.21331873 -14896.44874629
entropy T*S EENTRO = 0.03860643
eigenvalues EBANDS = -2401.65128004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68828783 eV
energy without entropy = -384.72689426 energy(sigma->0) = -384.70115664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413988E+01 (-0.2265520E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1965932 magnetization
Broyden mixing:
rms(total) = 0.42491E+00 rms(broyden)= 0.42485E+00
rms(prec ) = 0.44356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.2727 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -21905.82400713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.81414890
PAW double counting = 17295.98869382 -17151.44651144
entropy T*S EENTRO = 0.01940190
eigenvalues EBANDS = -2331.72811631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27430032 eV
energy without entropy = -383.29370222 energy(sigma->0) = -383.28076762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5594755E+00 (-0.7164986E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1667148 magnetization
Broyden mixing:
rms(total) = 0.10322E+00 rms(broyden)= 0.10307E+00
rms(prec ) = 0.12162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
2.3115 1.1012 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -21985.72926917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94410540
PAW double counting = 18950.15787441 -18805.91491585
entropy T*S EENTRO = 0.03380609
eigenvalues EBANDS = -2255.10851567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71482483 eV
energy without entropy = -382.74863092 energy(sigma->0) = -382.72609353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5607910E-01 (-0.1186292E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1562437 magnetization
Broyden mixing:
rms(total) = 0.73406E-01 rms(broyden)= 0.73352E-01
rms(prec ) = 0.89083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.2589 1.3664 1.0192 1.0192 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22004.02220820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47405099
PAW double counting = 19031.75794935 -18887.48153565
entropy T*S EENTRO = 0.03906107
eigenvalues EBANDS = -2237.32815324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65874572 eV
energy without entropy = -382.69780679 energy(sigma->0) = -382.67176608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1900988E-01 (-0.4432655E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1545467 magnetization
Broyden mixing:
rms(total) = 0.59989E-01 rms(broyden)= 0.59885E-01
rms(prec ) = 0.75501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
2.0457 2.0457 1.0812 1.0812 0.6899 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22017.11263857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71228992
PAW double counting = 19015.44579473 -18871.10815196
entropy T*S EENTRO = 0.03756846
eigenvalues EBANDS = -2224.51668836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63973584 eV
energy without entropy = -382.67730430 energy(sigma->0) = -382.65225866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1267944E-01 (-0.1036026E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1550440 magnetization
Broyden mixing:
rms(total) = 0.43509E-01 rms(broyden)= 0.43324E-01
rms(prec ) = 0.56286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.3897 2.3897 1.1230 1.1230 0.9730 0.6543 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22030.45501632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95098894
PAW double counting = 18999.49674985 -18855.11069602
entropy T*S EENTRO = 0.03910396
eigenvalues EBANDS = -2211.45027676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62705641 eV
energy without entropy = -382.66616037 energy(sigma->0) = -382.64009106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1180980E-01 (-0.1795676E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1533824 magnetization
Broyden mixing:
rms(total) = 0.32160E-01 rms(broyden)= 0.32119E-01
rms(prec ) = 0.41911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.6599 2.6599 1.1162 1.1162 1.0347 0.7116 0.7116 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22047.18821018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26625695
PAW double counting = 18999.43933485 -18855.01525607
entropy T*S EENTRO = 0.04060281
eigenvalues EBANDS = -2195.06006492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61524661 eV
energy without entropy = -382.65584942 energy(sigma->0) = -382.62878088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3771184E-02 (-0.4580188E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1508439 magnetization
Broyden mixing:
rms(total) = 0.54549E-01 rms(broyden)= 0.54289E-01
rms(prec ) = 0.62497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.9725 2.5760 1.0976 1.0976 1.0632 1.0632 0.5523 0.4763 0.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22058.23934269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42681408
PAW double counting = 18980.76458455 -18836.31997357
entropy T*S EENTRO = 0.03739247
eigenvalues EBANDS = -2184.19058259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61901779 eV
energy without entropy = -382.65641027 energy(sigma->0) = -382.63148195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1056128E-02 (-0.2308015E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1498087 magnetization
Broyden mixing:
rms(total) = 0.14345E-01 rms(broyden)= 0.14022E-01
rms(prec ) = 0.20532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
3.2999 2.5135 1.1871 1.1871 1.0437 1.0437 0.6877 0.6877 0.4473 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22063.84124629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49675765
PAW double counting = 18971.06689688 -18826.61852594
entropy T*S EENTRO = 0.03886476
eigenvalues EBANDS = -2178.66491093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62007392 eV
energy without entropy = -382.65893868 energy(sigma->0) = -382.63302884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9773239E-02 (-0.3454076E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1488761 magnetization
Broyden mixing:
rms(total) = 0.13068E-01 rms(broyden)= 0.13046E-01
rms(prec ) = 0.17553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
3.9047 2.4412 1.9051 1.0582 1.0582 1.1589 1.1589 0.7058 0.7058 0.4364
0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22070.53401516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55704009
PAW double counting = 18960.63995458 -18816.18558427
entropy T*S EENTRO = 0.03816186
eigenvalues EBANDS = -2172.04749421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62984716 eV
energy without entropy = -382.66800902 energy(sigma->0) = -382.64256778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1358432E-01 (-0.3397207E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1490860 magnetization
Broyden mixing:
rms(total) = 0.10035E-01 rms(broyden)= 0.99734E-02
rms(prec ) = 0.12444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
5.0930 2.4934 2.4934 1.0617 1.0617 1.1255 0.9887 0.9887 0.7500 0.7500
0.4365 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22078.69668837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61136016
PAW double counting = 18951.52779480 -18807.06922570
entropy T*S EENTRO = 0.03933860
eigenvalues EBANDS = -2163.95810092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64343148 eV
energy without entropy = -382.68277009 energy(sigma->0) = -382.65654435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9504058E-02 (-0.1512934E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1490718 magnetization
Broyden mixing:
rms(total) = 0.57436E-02 rms(broyden)= 0.57028E-02
rms(prec ) = 0.71533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
5.6571 2.6314 2.4381 1.2436 1.2436 1.0906 1.0906 1.1391 0.8453 0.6923
0.6923 0.4363 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22083.22897674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62598630
PAW double counting = 18946.09663024 -18801.63633042
entropy T*S EENTRO = 0.03849279
eigenvalues EBANDS = -2159.45082766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65293554 eV
energy without entropy = -382.69142833 energy(sigma->0) = -382.66576647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7355902E-02 (-0.6441650E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1490162 magnetization
Broyden mixing:
rms(total) = 0.38509E-02 rms(broyden)= 0.38492E-02
rms(prec ) = 0.47851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
6.1326 3.1121 2.4293 1.9425 1.1955 1.1955 0.9804 0.9804 0.9798 0.9798
0.6942 0.6942 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22084.72797593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62372244
PAW double counting = 18949.49319168 -18805.03277954
entropy T*S EENTRO = 0.03864952
eigenvalues EBANDS = -2157.95718957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66029144 eV
energy without entropy = -382.69894097 energy(sigma->0) = -382.67317462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7898133E-02 (-0.6537757E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1488545 magnetization
Broyden mixing:
rms(total) = 0.39629E-02 rms(broyden)= 0.39389E-02
rms(prec ) = 0.45407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
6.9269 3.4979 2.3575 2.2106 1.1941 1.1941 1.0411 1.0411 0.9871 0.9871
0.7003 0.7003 0.7112 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22085.73112895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61205664
PAW double counting = 18956.94741536 -18812.48720911
entropy T*S EENTRO = 0.03899708
eigenvalues EBANDS = -2156.95041056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66818958 eV
energy without entropy = -382.70718666 energy(sigma->0) = -382.68118860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2164645E-02 (-0.1728853E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1488750 magnetization
Broyden mixing:
rms(total) = 0.31101E-02 rms(broyden)= 0.31079E-02
rms(prec ) = 0.35542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
7.1794 3.5409 2.3012 2.3012 1.3030 1.3030 1.1395 1.1395 0.9069 0.9069
0.8897 0.8897 0.7124 0.7124 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.06662143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60815435
PAW double counting = 18957.60867404 -18813.14784498
entropy T*S EENTRO = 0.03898333
eigenvalues EBANDS = -2156.61378946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67035422 eV
energy without entropy = -382.70933755 energy(sigma->0) = -382.68334866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1639082E-02 (-0.7173953E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1488913 magnetization
Broyden mixing:
rms(total) = 0.16819E-02 rms(broyden)= 0.16792E-02
rms(prec ) = 0.19706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
7.7494 4.1425 2.4536 2.4536 1.7044 1.1957 1.1957 0.9842 0.9842 1.0663
1.0663 0.9791 0.7643 0.7093 0.7093 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.15514062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60521082
PAW double counting = 18957.04245951 -18812.58101218
entropy T*S EENTRO = 0.03886278
eigenvalues EBANDS = -2156.52446356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67199330 eV
energy without entropy = -382.71085608 energy(sigma->0) = -382.68494756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1374095E-02 (-0.8434139E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1487576 magnetization
Broyden mixing:
rms(total) = 0.15336E-02 rms(broyden)= 0.15183E-02
rms(prec ) = 0.17090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
7.9249 4.2972 2.5332 2.5332 1.5345 1.3248 1.3248 1.1031 1.1031 0.9405
0.9405 0.9492 0.9492 0.7825 0.7123 0.7123 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.26964695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60378958
PAW double counting = 18957.34764916 -18812.88646993
entropy T*S EENTRO = 0.03869650
eigenvalues EBANDS = -2156.40947570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67336740 eV
energy without entropy = -382.71206390 energy(sigma->0) = -382.68626623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3473739E-03 (-0.1003427E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1487570 magnetization
Broyden mixing:
rms(total) = 0.63040E-03 rms(broyden)= 0.62891E-03
rms(prec ) = 0.72134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
8.2930 4.6399 2.6647 2.6647 1.6360 1.6360 1.0266 1.0266 1.1748 1.1748
1.1949 1.0152 1.0152 0.4362 0.4362 0.7088 0.7088 0.7892 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.29336611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60356859
PAW double counting = 18956.82441146 -18812.36320947
entropy T*S EENTRO = 0.03877489
eigenvalues EBANDS = -2156.38598409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67371477 eV
energy without entropy = -382.71248966 energy(sigma->0) = -382.68663973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3370321E-03 (-0.2214695E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1488311 magnetization
Broyden mixing:
rms(total) = 0.36597E-03 rms(broyden)= 0.36373E-03
rms(prec ) = 0.42594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
8.4057 4.9031 2.6797 2.5888 1.3626 1.3626 1.5414 1.5414 0.9879 0.9879
1.2182 0.4362 0.4362 1.0279 1.0279 0.8960 0.8960 0.7089 0.7089 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.30529765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60302073
PAW double counting = 18956.19221157 -18811.73095695
entropy T*S EENTRO = 0.03879571
eigenvalues EBANDS = -2156.37391516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67405180 eV
energy without entropy = -382.71284751 energy(sigma->0) = -382.68698370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8314309E-04 (-0.2493606E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1488006 magnetization
Broyden mixing:
rms(total) = 0.29177E-03 rms(broyden)= 0.29138E-03
rms(prec ) = 0.34177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
8.5556 5.0987 3.0026 2.5682 2.0364 2.0364 1.0613 1.0613 1.2615 1.2615
1.1310 1.1310 0.4362 0.4362 0.9884 0.9884 0.9798 0.7083 0.7083 0.7730
0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.30877421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60326399
PAW double counting = 18956.47031433 -18812.00915638
entropy T*S EENTRO = 0.03877557
eigenvalues EBANDS = -2156.37064820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67413495 eV
energy without entropy = -382.71291051 energy(sigma->0) = -382.68706014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1379452E-03 (-0.5052879E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1487743 magnetization
Broyden mixing:
rms(total) = 0.30496E-03 rms(broyden)= 0.30457E-03
rms(prec ) = 0.34700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
8.7052 5.4942 3.2150 2.4893 2.0096 2.0096 1.2105 1.2105 1.0074 1.0074
1.2010 1.2010 0.4362 0.4362 1.0279 1.0279 0.9671 0.9671 0.7096 0.7096
0.8511 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.31115346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60335903
PAW double counting = 18956.19348030 -18811.73235035
entropy T*S EENTRO = 0.03876398
eigenvalues EBANDS = -2156.36846234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67427289 eV
energy without entropy = -382.71303687 energy(sigma->0) = -382.68719422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2866819E-04 (-0.1334312E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1487701 magnetization
Broyden mixing:
rms(total) = 0.16039E-03 rms(broyden)= 0.16000E-03
rms(prec ) = 0.18432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
8.7258 5.6024 3.2364 2.3883 2.1343 1.6843 1.6843 1.2885 1.2885 1.0873
1.0873 1.1342 1.1342 0.4362 0.4362 1.0053 1.0053 0.9571 0.9571 0.7083
0.7083 0.7732 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.30891190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60328445
PAW double counting = 18956.13004023 -18811.66893623
entropy T*S EENTRO = 0.03877709
eigenvalues EBANDS = -2156.37064515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67430156 eV
energy without entropy = -382.71307865 energy(sigma->0) = -382.68722726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2653658E-04 (-0.1103393E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1487743 magnetization
Broyden mixing:
rms(total) = 0.10830E-03 rms(broyden)= 0.10798E-03
rms(prec ) = 0.12362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
8.7880 5.8772 3.6167 2.6827 2.3356 1.6379 1.6379 1.2588 1.2588 1.3297
1.2013 1.2013 1.0386 1.0386 0.4362 0.4362 0.9355 0.9355 0.9893 0.9893
0.7087 0.7087 0.7682 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.30318055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60314763
PAW double counting = 18956.17164515 -18811.71052199
entropy T*S EENTRO = 0.03877943
eigenvalues EBANDS = -2156.37628771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67432810 eV
energy without entropy = -382.71310753 energy(sigma->0) = -382.68725457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2038193E-04 (-0.6824205E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1487779 magnetization
Broyden mixing:
rms(total) = 0.80722E-04 rms(broyden)= 0.80590E-04
rms(prec ) = 0.90344E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
8.8699 5.9905 3.7811 2.5754 2.3370 1.4473 1.4473 1.6392 1.6392 1.3526
1.0800 1.0800 1.1779 1.1779 0.4362 0.4362 0.9858 0.9858 1.0237 0.7089
0.7089 0.8403 0.8013 0.8121 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.30001557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60303039
PAW double counting = 18956.13396796 -18811.67281938
entropy T*S EENTRO = 0.03877976
eigenvalues EBANDS = -2156.37938159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67434848 eV
energy without entropy = -382.71312824 energy(sigma->0) = -382.68727507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6729273E-05 (-0.4129009E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1487779 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15752.66038435
-Hartree energ DENC = -22086.29920062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60301967
PAW double counting = 18956.14740221 -18811.68622981
entropy T*S EENTRO = 0.03878181
eigenvalues EBANDS = -2156.38021842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67435521 eV
energy without entropy = -382.71313702 energy(sigma->0) = -382.68728248
--------------------------------------------------------------------------------------------------------
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 -57.6195 2 -57.5499 3 -57.9564 4 -57.7110 5 -57.3848
6 -58.0445 7 -93.1851 8 -93.4473 9 -93.2855 10 -92.9996
11 -92.9544 12 -93.2064 13 -93.6039 14 -93.3275 15 -93.0576
16 -93.2452 17 -79.4865 18 -79.9183 19 -80.4003 20 -80.1288
21 -79.5095 22 -79.9637 23 -80.5057 24 -80.2940 25 -72.1619
26 -72.3456 27 -72.4875 28 -72.2026 29 -72.7457 30 -72.3741
31 -41.7290 32 -41.6411 33 -43.5401 34 -41.3638 35 -41.3055
36 -41.3976 37 -41.8493 38 -42.0356 39 -41.9515 40 -44.7414
41 -44.5596 42 -40.0426 43 -39.9435 44 -40.0062 45 -39.9985
46 -39.9135 47 -39.9878 48 -43.0590 49 -43.0741 50 -43.1848
51 -43.1991 52 -41.8502 53 -41.7412 54 -43.5940 55 -41.6706
56 -41.4403 57 -41.3907 58 -41.8259 59 -41.8821 60 -41.8155
61 -44.8152 62 -44.7283 63 -40.0841 64 -40.0561 65 -40.1282
66 -40.1053 67 -40.2180 68 -40.2067 69 -43.4500 70 -43.4149
71 -43.0951 72 -43.1090
E-fermi : -5.3362 XC(G=0): -1.0295 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0688 2.00000
2 -24.9044 2.00000
3 -24.5075 2.00000
4 -24.3913 2.00000
5 -24.2632 2.00000
6 -24.2122 2.00000
7 -23.7238 2.00000
8 -23.6900 2.00000
9 -20.9281 2.00000
10 -20.6734 2.00000
11 -20.5395 2.00000
12 -20.4888 2.00000
13 -19.8412 2.00000
14 -19.7220 2.00000
15 -17.7648 2.00000
16 -17.3010 2.00000
17 -16.9801 2.00000
18 -16.7052 2.00000
19 -16.4371 2.00000
20 -16.1574 2.00000
21 -13.7750 2.00000
22 -13.7338 2.00000
23 -13.4782 2.00000
24 -13.3379 2.00000
25 -13.0701 2.00000
26 -12.9647 2.00000
27 -12.5402 2.00000
28 -12.4292 2.00000
29 -12.3980 2.00000
30 -12.3322 2.00000
31 -11.8447 2.00000
32 -11.8210 2.00000
33 -11.7586 2.00000
34 -11.6012 2.00000
35 -11.5107 2.00000
36 -11.4674 2.00000
37 -10.7780 2.00000
38 -10.7474 2.00000
39 -10.5940 2.00000
40 -10.3371 2.00000
41 -10.2047 2.00000
42 -10.1466 2.00000
43 -9.9056 2.00000
44 -9.8738 2.00000
45 -9.8222 2.00000
46 -9.8072 2.00000
47 -9.7755 2.00000
48 -9.6907 2.00000
49 -9.5225 2.00000
50 -9.4798 2.00000
51 -9.4181 2.00000
52 -9.3767 2.00000
53 -9.2127 2.00000
54 -9.1573 2.00000
55 -9.1221 2.00000
56 -9.0154 2.00000
57 -8.8650 2.00000
58 -8.8143 2.00000
59 -8.7644 2.00000
60 -8.6637 2.00000
61 -8.5995 2.00000
62 -8.4117 2.00000
63 -8.3529 2.00000
64 -8.2600 2.00000
65 -8.2310 2.00000
66 -8.1452 2.00000
67 -8.0551 2.00000
68 -7.9679 2.00000
69 -7.8535 2.00000
70 -7.7946 2.00000
71 -7.7507 2.00000
72 -7.5620 2.00000
73 -7.5001 2.00000
74 -7.4167 2.00000
75 -7.3150 2.00000
76 -7.2510 2.00000
77 -7.2191 2.00000
78 -7.1443 2.00000
79 -7.0423 2.00000
80 -7.0196 2.00000
81 -6.8775 2.00000
82 -6.8101 2.00000
83 -6.7373 2.00000
84 -6.4499 2.00000
85 -6.3178 2.00000
86 -6.2508 2.00000
87 -6.0429 2.00001
88 -5.9105 2.00038
89 -5.8848 2.00073
90 -5.5628 2.06799
91 -5.5210 2.03059
92 -5.4709 1.90031
93 -0.9833 -0.00000
94 -0.6979 -0.00000
95 -0.6118 -0.00000
96 -0.4689 -0.00000
97 -0.3007 -0.00000
98 -0.2801 -0.00000
99 -0.1161 -0.00000
100 -0.0369 -0.00000
101 0.0227 0.00000
102 0.1649 0.00000
103 0.2028 0.00000
104 0.2291 0.00000
105 0.2947 0.00000
106 0.3414 0.00000
107 0.4048 0.00000
108 0.4169 0.00000
109 0.4855 0.00000
110 0.5221 0.00000
111 0.5337 0.00000
112 0.5684 0.00000
113 0.6307 0.00000
114 0.6659 0.00000
115 0.7064 0.00000
116 0.7241 0.00000
117 0.7438 0.00000
118 0.7682 0.00000
119 0.8136 0.00000
120 0.8504 0.00000
121 0.8752 0.00000
122 0.8822 0.00000
123 0.9042 0.00000
124 0.9278 0.00000
125 0.9686 0.00000
126 1.0253 0.00000
127 1.0509 0.00000
128 1.0731 0.00000
129 1.0906 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 -0.000 0.010 0.004
13.540 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.005 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.005 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.000 -0.001 8.449 0.005 -0.005 -18.668 -0.009 0.010
0.010 0.014 0.005 8.442 0.002 -0.009 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.018 -0.193 -0.117 0.002 -0.030 -0.018
-3.076 1.329 -0.012 0.155 0.085 -0.001 0.017 0.010
0.018 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.085 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3114.78009 5831.12194 6806.74588 1212.45962 1109.89100 -1028.88621
Hartree 5170.51801 7854.22512 9061.55137 1003.06151 945.89933 -980.89294
E(xc) -724.38386 -723.80227 -724.53951 0.51302 0.37198 0.03161
Local -10266.43973-15647.12179-17873.50343 -2173.77653 -2041.96314 2021.92254
n-local -63.54718 -63.76510 -65.98522 0.55973 0.85353 0.83499
augment 10.06441 9.28588 11.89194 -2.13260 -0.60492 -0.48238
Kinetic 2736.73785 2719.99887 2759.68643 -43.50279 -14.48875 -12.05015
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5076715 -7.2945885 -11.3897981 -2.8180286 -0.0409746 0.4774751
in kB -1.6925529 -1.2985805 -2.0276085 -0.5016646 -0.0072943 0.0850000
external PRESSURE = -1.6729139 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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-.587E+02 0.211E+02 -.401E+02 0.600E+02 -.223E+02 0.426E+02 -.136E+01 0.126E+01 -.248E+01 -.144E-04 -.103E-03 -.846E-05
-.711E+02 0.147E+01 0.336E+02 0.731E+02 -.149E+01 -.359E+02 -.197E+01 0.265E-01 0.236E+01 0.299E-05 -.382E-04 -.372E-04
0.110E+02 -.528E+02 -.266E+02 -.126E+02 0.554E+02 0.269E+02 0.167E+01 -.256E+01 -.279E+00 -.177E-03 0.502E-04 -.213E-04
-.416E-01 0.129E+02 -.527E+02 -.991E+00 -.151E+02 0.546E+02 0.101E+01 0.219E+01 -.196E+01 -.161E-03 -.111E-03 0.414E-04
0.254E+02 -.382E+02 0.149E+01 -.284E+02 0.382E+02 -.126E+01 0.298E+01 0.592E-02 -.261E+00 -.868E-04 0.189E-04 -.273E-04
-.230E+02 -.656E+02 0.574E+00 0.240E+02 0.684E+02 -.365E-01 -.102E+01 -.286E+01 -.571E+00 -.555E-04 0.415E-04 -.519E-04
0.176E+02 0.316E+02 0.664E+02 -.212E+02 -.370E+02 -.696E+02 0.351E+01 0.542E+01 0.319E+01 -.285E-04 0.274E-04 -.251E-04
-.903E+02 -.255E+02 0.533E+02 0.970E+02 0.260E+02 -.559E+02 -.670E+01 -.555E+00 0.259E+01 -.702E-04 -.845E-06 -.193E-04
-.793E+02 0.411E+02 -.382E+02 0.837E+02 -.463E+02 0.402E+02 -.449E+01 0.521E+01 -.202E+01 0.270E-03 -.347E-03 0.952E-04
-.679E+02 -.733E+02 0.135E+02 0.715E+02 0.788E+02 -.163E+02 -.356E+01 -.557E+01 0.276E+01 0.206E-03 0.315E-03 -.199E-03
-----------------------------------------------------------------------------------------------
-.437E+02 0.226E+02 0.920E+02 0.426E-12 0.568E-13 -.224E-12 0.437E+02 -.227E+02 -.920E+02 -.448E-02 -.269E-02 -.535E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86459 10.52374 6.35244 0.012652 -0.008077 0.010200
11.24252 8.34438 8.54920 0.006417 0.001958 0.002123
13.99397 10.21407 6.19553 -0.877273 1.128775 0.017389
17.39425 7.12943 4.62553 0.003726 0.018121 -0.014218
15.47327 7.97481 6.92975 0.610622 -0.778032 -0.171079
15.08865 5.13562 4.00230 0.000898 0.010577 -0.005737
10.29350 9.86368 8.01828 -0.045213 -0.005575 0.004641
12.52184 11.36608 6.28967 -0.033755 0.152255 -0.087129
7.13599 9.53620 8.35838 -0.022606 -0.022905 0.006369
5.46539 7.87467 10.20754 -0.005240 0.019698 -0.005049
7.01463 6.56154 7.87085 -0.006756 0.007039 -0.015496
17.25096 7.80082 6.38025 -0.125010 -0.200532 0.143777
16.91572 5.34770 4.35689 0.006779 -0.013645 0.016112
19.24227 10.19851 6.88539 0.031152 -0.047505 0.042602
18.96485 12.37105 8.94604 0.236345 0.090627 0.120910
18.06089 12.89321 6.09925 0.003231 0.016107 0.266871
10.39067 11.06913 9.14727 0.006969 -0.013696 -0.007537
8.70587 9.42391 7.89926 0.029293 -0.007486 -0.003200
12.56977 12.25451 7.71611 0.002842 -0.033144 0.013233
12.53146 12.38384 4.97287 -0.053195 0.050470 -0.036033
18.10974 6.81936 7.40065 0.094446 -0.007080 -0.010550
17.93040 9.30154 6.45564 0.015174 0.089051 -0.022099
17.37417 4.57508 5.77098 0.003123 0.001690 -0.010764
17.80726 4.60778 3.15857 -0.004983 0.016381 0.002630
6.54647 7.96178 8.82987 0.007302 0.004347 0.001126
7.05117 6.80887 6.16659 0.001986 -0.011953 -0.000616
4.04019 8.84137 10.09982 -0.001922 -0.006485 0.006776
18.77748 11.82013 7.29159 -0.087045 0.000022 -0.184211
18.39056 12.51237 4.45564 0.031690 -0.055372 -0.056900
20.55560 12.76737 9.48843 -0.099296 -0.018158 -0.003106
10.85115 9.71508 5.60194 -0.003819 -0.001194 -0.001184
10.11662 11.26719 6.02246 0.004759 -0.003978 0.001351
11.10429 11.71178 8.95143 0.002141 0.007558 -0.000290
11.14290 7.52442 7.82173 -0.003279 -0.002305 0.001902
10.86228 7.98324 9.51676 0.002093 -0.001208 -0.000397
12.31388 8.56392 8.67360 0.001519 -0.003246 0.003303
14.94738 10.76705 6.18391 -0.017949 -0.021756 0.041167
13.95119 9.60227 5.28096 -0.180326 0.173788 -0.054532
14.02291 9.53084 7.05700 -0.553643 0.804662 -0.077705
13.32750 12.84061 7.87041 0.000847 0.009901 -0.007157
13.38172 12.56004 4.54130 0.000239 0.012680 0.015737
6.96231 10.44908 9.52860 0.003369 0.003534 -0.002321
6.37023 10.06705 7.19293 0.003175 0.004960 -0.004816
5.07863 6.44076 10.32953 0.003366 -0.002297 0.003246
6.15646 8.36145 11.43605 0.002494 0.004122 0.002689
8.39239 6.12777 8.24448 0.001514 -0.000894 -0.002444
6.02059 5.49319 8.17496 0.000011 0.001119 0.001913
7.84417 7.28890 5.74750 -0.002466 0.002129 0.000661
6.19692 7.02218 5.65649 -0.000100 0.002328 0.002811
4.03425 9.79310 10.45655 0.002189 0.001140 -0.000849
3.35998 8.72268 9.35337 0.000556 -0.000314 0.000429
16.81179 7.76480 3.93640 -0.000316 0.000960 -0.014416
18.45407 7.23235 4.33169 0.000613 0.001859 -0.004203
18.06321 5.87656 7.13840 -0.000443 0.012914 0.002524
14.89982 8.63433 6.26141 0.994070 -1.243696 0.191523
15.43684 8.40441 7.94252 0.038121 -0.019560 0.013432
14.96967 6.99663 6.96550 0.062679 -0.094358 0.033708
14.80855 4.07356 3.93245 0.001760 -0.000456 0.002845
14.81174 5.61928 3.05165 -0.003310 -0.006728 0.001595
14.47598 5.59421 4.79320 0.005173 -0.007907 0.007185
17.45387 3.60815 5.73727 0.007512 -0.000917 -0.001483
17.41099 4.52756 2.27777 -0.000313 0.000478 -0.004661
19.90246 9.62221 8.09507 -0.004501 0.007410 -0.010658
20.19427 10.18993 5.73574 -0.008135 0.010773 -0.006146
18.14672 13.61627 9.04815 -0.025775 -0.004489 -0.017311
18.48108 11.31282 9.87656 -0.020298 -0.010575 -0.024255
16.56881 12.87492 6.22201 -0.016266 -0.003109 -0.023287
18.56875 14.26873 6.37987 -0.007344 -0.005359 -0.034061
17.90294 11.73742 4.01288 -0.015910 -0.010762 -0.033224
19.34103 12.57854 4.09847 0.017901 0.005229 -0.019960
21.19657 12.02425 9.75928 -0.020490 0.022798 -0.014482
21.06392 13.55043 9.08248 -0.013771 -0.022711 0.010786
-----------------------------------------------------------------------------------
total drift: 0.027150 -0.058958 0.006378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6743552071 eV
energy without entropy= -382.7131370218 energy(sigma->0) = -382.68728248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.678 1.511 0.018 2.207
4 0.672 1.491 0.013 2.176
5 0.677 1.515 0.017 2.209
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.673 0.961 0.317 1.951
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
38 0.163 0.002 0.000 0.165
39 0.162 0.002 0.000 0.165
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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.003 0.000 0.165
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 0.152 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 0.151 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 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 301.878
User time (sec): 297.320
System time (sec): 4.558
Elapsed time (sec): 301.991
Maximum memory used (kb): 2878064.
Average memory used (kb): N/A
Minor page faults: 245319
Major page faults: 0
Voluntary context switches: 3305