iterations/neb0_image01_iter12_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:00:43
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.66
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.73
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.652- 30 1.02
72 0.715 0.644 0.607- 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)
0.349250770 0.559861410 0.421642290
0.361872650 0.450903610 0.568090830
0.453579540 0.544433220 0.411182210
0.592702810 0.322776800 0.310234750
0.528659600 0.365074140 0.463826090
0.515842700 0.223063330 0.268727010
0.330161830 0.526815100 0.532670250
0.404449810 0.602019970 0.417353100
0.224899680 0.510466080 0.555356820
0.169298900 0.427492620 0.678647090
0.220935060 0.361749870 0.522749450
0.587926860 0.356319780 0.427201830
0.576734750 0.233705200 0.292338970
0.654299200 0.476206290 0.460875780
0.645310610 0.584922670 0.598317440
0.614791390 0.610919830 0.409129750
0.333493810 0.587131800 0.607911930
0.277263450 0.504956090 0.524703470
0.406151370 0.646333420 0.512513290
0.404819420 0.653097150 0.329709400
0.616539490 0.307264600 0.495274770
0.610572300 0.431388860 0.432227400
0.592062740 0.195061460 0.386579530
0.606455200 0.196671740 0.212484920
0.205335930 0.431739980 0.586789980
0.222144290 0.374283720 0.409227950
0.121781710 0.475831780 0.671523110
0.638797080 0.557235960 0.487956550
0.626018000 0.591653270 0.299163010
0.698017060 0.604671190 0.634679970
0.348826650 0.519453080 0.371595060
0.324316770 0.597008710 0.399634630
0.357246630 0.619291870 0.594881910
0.358539020 0.409908120 0.519598650
0.349201190 0.432850230 0.632595910
0.397585710 0.461901220 0.576369390
0.485378180 0.572056240 0.410392830
0.452184870 0.513823040 0.350222990
0.454550290 0.510223790 0.468610940
0.431323660 0.675766900 0.522815890
0.433156340 0.661690900 0.300842790
0.219208730 0.556164430 0.633328340
0.199469290 0.537083130 0.477610170
0.156429000 0.355766020 0.686796990
0.192349540 0.451818090 0.760540490
0.266853230 0.340089940 0.547707080
0.187801770 0.308373760 0.543130020
0.248599990 0.398171310 0.381259310
0.193656070 0.384846110 0.375213910
0.121608950 0.523431410 0.695230230
0.099127250 0.469832130 0.621702530
0.573280820 0.354533130 0.264290170
0.628029060 0.327899340 0.290650150
0.615002220 0.260120570 0.477738480
0.509518000 0.398062840 0.419277090
0.527431070 0.386506180 0.531374950
0.511869030 0.316156650 0.466178310
0.506535550 0.169948230 0.264080380
0.506588070 0.247214970 0.205359530
0.495427650 0.245950610 0.321476450
0.594744390 0.146713120 0.384328900
0.593267120 0.192688650 0.153716200
0.676315440 0.447425610 0.541540310
0.685999850 0.475795970 0.384231120
0.617752600 0.646994590 0.604946650
0.628912980 0.531948680 0.659982230
0.565087300 0.610123510 0.416581280
0.631884790 0.679755080 0.426944430
0.609585270 0.553232530 0.269267340
0.657577860 0.595176140 0.275022520
0.719435060 0.567492100 0.652483360
0.715006680 0.643786430 0.607447420
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)
0.34925077 0.55986141 0.42164229
0.36187265 0.45090361 0.56809083
0.45357954 0.54443322 0.41118221
0.59270281 0.32277680 0.31023475
0.52865960 0.36507414 0.46382609
0.51584270 0.22306333 0.26872701
0.33016183 0.52681510 0.53267025
0.40444981 0.60201997 0.41735310
0.22489968 0.51046608 0.55535682
0.16929890 0.42749262 0.67864709
0.22093506 0.36174987 0.52274945
0.58792686 0.35631978 0.42720183
0.57673475 0.23370520 0.29233897
0.65429920 0.47620629 0.46087578
0.64531061 0.58492267 0.59831744
0.61479139 0.61091983 0.40912975
0.33349381 0.58713180 0.60791193
0.27726345 0.50495609 0.52470347
0.40615137 0.64633342 0.51251329
0.40481942 0.65309715 0.32970940
0.61653949 0.30726460 0.49527477
0.61057230 0.43138886 0.43222740
0.59206274 0.19506146 0.38657953
0.60645520 0.19667174 0.21248492
0.20533593 0.43173998 0.58678998
0.22214429 0.37428372 0.40922795
0.12178171 0.47583178 0.67152311
0.63879708 0.55723596 0.48795655
0.62601800 0.59165327 0.29916301
0.69801706 0.60467119 0.63467997
0.34882665 0.51945308 0.37159506
0.32431677 0.59700871 0.39963463
0.35724663 0.61929187 0.59488191
0.35853902 0.40990812 0.51959865
0.34920119 0.43285023 0.63259591
0.39758571 0.46190122 0.57636939
0.48537818 0.57205624 0.41039283
0.45218487 0.51382304 0.35022299
0.45455029 0.51022379 0.46861094
0.43132366 0.67576690 0.52281589
0.43315634 0.66169090 0.30084279
0.21920873 0.55616443 0.63332834
0.19946929 0.53708313 0.47761017
0.15642900 0.35576602 0.68679699
0.19234954 0.45181809 0.76054049
0.26685323 0.34008994 0.54770708
0.18780177 0.30837376 0.54313002
0.24859999 0.39817131 0.38125931
0.19365607 0.38484611 0.37521391
0.12160895 0.52343141 0.69523023
0.09912725 0.46983213 0.62170253
0.57328082 0.35453313 0.26429017
0.62802906 0.32789934 0.29065015
0.61500222 0.26012057 0.47773848
0.50951800 0.39806284 0.41927709
0.52743107 0.38650618 0.53137495
0.51186903 0.31615665 0.46617831
0.50653555 0.16994823 0.26408038
0.50658807 0.24721497 0.20535953
0.49542765 0.24595061 0.32147645
0.59474439 0.14671312 0.38432890
0.59326712 0.19268865 0.15371620
0.67631544 0.44742561 0.54154031
0.68599985 0.47579597 0.38423112
0.61775260 0.64699459 0.60494665
0.62891298 0.53194868 0.65998223
0.56508730 0.61012351 0.41658128
0.63188479 0.67975508 0.42694443
0.60958527 0.55323253 0.26926734
0.65757786 0.59517614 0.27502252
0.71943506 0.56749210 0.65248336
0.71500668 0.64378643 0.60744742
position of ions in cartesian coordinates (Angst):
10.47752310 11.19722820 6.32463435
10.85617950 9.01807220 8.52136245
13.60738620 10.88866440 6.16773315
17.78108430 6.45553600 4.65352125
15.85978800 7.30148280 6.95739135
15.47528100 4.46126660 4.03090515
9.90485490 10.53630200 7.99005375
12.13349430 12.04039940 6.26029650
6.74699040 10.20932160 8.33035230
5.07896700 8.54985240 10.17970635
6.62805180 7.23499740 7.84124175
17.63780580 7.12639560 6.40802745
17.30204250 4.67410400 4.38508455
19.62897600 9.52412580 6.91313670
19.35931830 11.69845340 8.97476160
18.44374170 12.21839660 6.13694625
10.00481430 11.74263600 9.11867895
8.31790350 10.09912180 7.87055205
12.18454110 12.92666840 7.68769935
12.14458260 13.06194300 4.94564100
18.49618470 6.14529200 7.42912155
18.31716900 8.62777720 6.48341100
17.76188220 3.90122920 5.79869295
18.19365600 3.93343480 3.18727380
6.16007790 8.63479960 8.80184970
6.66432870 7.48567440 6.13841925
3.65345130 9.51663560 10.07284665
19.16391240 11.14471920 7.31934825
18.78054000 11.83306540 4.48744515
20.94051180 12.09342380 9.52019955
10.46479950 10.38906160 5.57392590
9.72950310 11.94017420 5.99451945
10.71739890 12.38583740 8.92322865
10.75617060 8.19816240 7.79397975
10.47603570 8.65700460 9.48893865
11.92757130 9.23802440 8.64554085
14.56134540 11.44112480 6.15589245
13.56554610 10.27646080 5.25334485
13.63650870 10.20447580 7.02916410
12.93970980 13.51533800 7.84223835
12.99469020 13.23381800 4.51264185
6.57626190 11.12328860 9.49992510
5.98407870 10.74166260 7.16415255
4.69287000 7.11532040 10.30195485
5.77048620 9.03636180 11.40810735
8.00559690 6.80179880 8.21560620
5.63405310 6.16747520 8.14695030
7.45799970 7.96342620 5.71888965
5.80968210 7.69692220 5.62820865
3.64826850 10.46862820 10.42845345
2.97381750 9.39664260 9.32553795
17.19842460 7.09066260 3.96435255
18.84087180 6.55798680 4.35975225
18.45006660 5.20241140 7.16607720
15.28554000 7.96125680 6.28915635
15.82293210 7.73012360 7.97062425
15.35607090 6.32313300 6.99267465
15.19606650 3.39896460 3.96120570
15.19764210 4.94429940 3.08039295
14.86282950 4.91901220 4.82214675
17.84233170 2.93426240 5.76493350
17.79801360 3.85377300 2.30574300
20.28946320 8.94851220 8.12310465
20.57999550 9.51591940 5.76346680
18.53257800 12.93989180 9.07419975
18.86738940 10.63897360 9.89973345
16.95261900 12.20247020 6.24871920
18.95654370 13.59510160 6.40416645
18.28755810 11.06465060 4.03901010
19.72733580 11.90352280 4.12533780
21.58305180 11.34984200 9.78725040
21.45020040 12.87572860 9.11171130
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2384
Maximum index for augmentation-charges 4254 (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 : 306
total energy-change (2. order) : 0.1616749E+04 (-0.4227517E+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 = 14261.59024740
-Hartree energ DENC = -19780.17293694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60672707
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02175452
eigenvalues EBANDS = -934.10303469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.74920050 eV
energy without entropy = 1616.77095502 energy(sigma->0) = 1616.75645201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320571E+04 (-0.1243410E+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 = 14261.59024740
-Hartree energ DENC = -19780.17293694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60672707
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05098273
eigenvalues EBANDS = -2254.74675259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.17821985 eV
energy without entropy = 296.12723712 energy(sigma->0) = 296.16122561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542428E+03 (-0.6506869E+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 = 14261.59024740
-Hartree energ DENC = -19780.17293694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60672707
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01583154
eigenvalues EBANDS = -2908.95444636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06462511 eV
energy without entropy = -358.08045665 energy(sigma->0) = -358.06990229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545410E+02 (-0.7515085E+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 = 14261.59024740
-Hartree energ DENC = -19780.17293694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60672707
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03054236
eigenvalues EBANDS = -2984.42325790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51872582 eV
energy without entropy = -433.54926818 energy(sigma->0) = -433.52890661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711029E+01 (-0.1708156E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2947007 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -19780.17293694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60672707
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03076062
eigenvalues EBANDS = -2986.13450555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22975522 eV
energy without entropy = -435.26051584 energy(sigma->0) = -435.24000876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608363E+02 (-0.1504482E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3964352 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20207.18205152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95687231
PAW double counting = 10126.84818339 -9981.36626509
entropy T*S EENTRO = 0.04455778
eigenvalues EBANDS = -2533.27937474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14612487 eV
energy without entropy = -389.19068266 energy(sigma->0) = -389.16097747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525528E+01 (-0.1245828E+01)
number of electron 183.9999970 magnetization
augmentation part 6.1027100 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10674E+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 = 14261.59024740
-Hartree energ DENC = -20347.54118399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17906265
PAW double counting = 15029.75079646 -14884.98835283
entropy T*S EENTRO = 0.04708637
eigenvalues EBANDS = -2396.89995878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62059713 eV
energy without entropy = -385.66768349 energy(sigma->0) = -385.63629258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1447657E+01 (-0.2633392E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1970774 magnetization
Broyden mixing:
rms(total) = 0.42998E+00 rms(broyden)= 0.42991E+00
rms(prec ) = 0.44859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2620 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20418.29528888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19029202
PAW double counting = 17254.20970175 -17109.65826025
entropy T*S EENTRO = 0.01918110
eigenvalues EBANDS = -2328.47051848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17293975 eV
energy without entropy = -384.19212084 energy(sigma->0) = -384.17933345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5860762E+00 (-0.6249869E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1700486 magnetization
Broyden mixing:
rms(total) = 0.99709E-01 rms(broyden)= 0.99628E-01
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.2762 1.0394 1.0394 1.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20498.29596967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36498827
PAW double counting = 18920.11853843 -18775.86305369
entropy T*S EENTRO = 0.03752872
eigenvalues EBANDS = -2251.78084858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58686351 eV
energy without entropy = -383.62439224 energy(sigma->0) = -383.59937309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5450971E-01 (-0.2583657E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1550593 magnetization
Broyden mixing:
rms(total) = 0.10297E+00 rms(broyden)= 0.10277E+00
rms(prec ) = 0.11929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.2750 1.2712 0.9968 0.9968 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20521.38748618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01436981
PAW double counting = 19003.42108098 -18859.12006488
entropy T*S EENTRO = 0.04413550
eigenvalues EBANDS = -2229.33634203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53235380 eV
energy without entropy = -383.57648931 energy(sigma->0) = -383.54706564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1311726E-01 (-0.1633467E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1548519 magnetization
Broyden mixing:
rms(total) = 0.73554E-01 rms(broyden)= 0.73253E-01
rms(prec ) = 0.88167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.2516 1.3737 1.0370 1.0370 0.8485 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20525.05267163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08024016
PAW double counting = 19002.26772872 -18857.94812562
entropy T*S EENTRO = 0.04661868
eigenvalues EBANDS = -2225.74497985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51923655 eV
energy without entropy = -383.56585523 energy(sigma->0) = -383.53477611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1576479E-01 (-0.2632012E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1557439 magnetization
Broyden mixing:
rms(total) = 0.51712E-01 rms(broyden)= 0.51679E-01
rms(prec ) = 0.66351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.3315 2.3315 1.1114 1.1114 0.7831 0.7831 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20535.46214007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27074197
PAW double counting = 18998.04471587 -18853.68080840
entropy T*S EENTRO = 0.04687271
eigenvalues EBANDS = -2215.55480683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50347175 eV
energy without entropy = -383.55034446 energy(sigma->0) = -383.51909599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1259193E-01 (-0.1260518E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1549891 magnetization
Broyden mixing:
rms(total) = 0.74550E-01 rms(broyden)= 0.74252E-01
rms(prec ) = 0.84597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.3552 2.3552 1.1343 1.1343 0.9175 0.7879 0.3322 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20557.00575324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64951027
PAW double counting = 18969.67766654 -18825.24164247
entropy T*S EENTRO = 0.04993140
eigenvalues EBANDS = -2194.45254532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49087982 eV
energy without entropy = -383.54081122 energy(sigma->0) = -383.50752362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7802108E-02 (-0.5532401E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1528154 magnetization
Broyden mixing:
rms(total) = 0.24350E-01 rms(broyden)= 0.23989E-01
rms(prec ) = 0.34246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.6599 2.6599 1.0813 1.0813 1.0048 1.0048 0.4951 0.4509 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20561.49301130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73862156
PAW double counting = 18974.64930256 -18830.21099446
entropy T*S EENTRO = 0.04942558
eigenvalues EBANDS = -2190.04837465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48307771 eV
energy without entropy = -383.53250329 energy(sigma->0) = -383.49955291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3242407E-02 (-0.6239703E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1512797 magnetization
Broyden mixing:
rms(total) = 0.17759E-01 rms(broyden)= 0.17739E-01
rms(prec ) = 0.25495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
3.0635 2.5498 1.1174 1.1174 1.1640 1.1640 1.0122 0.5003 0.4213 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20573.11664146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92430117
PAW double counting = 18962.44510703 -18817.98613172
entropy T*S EENTRO = 0.05090117
eigenvalues EBANDS = -2178.63580931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48632012 eV
energy without entropy = -383.53722129 energy(sigma->0) = -383.50328718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1089934E-01 (-0.8980630E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1491583 magnetization
Broyden mixing:
rms(total) = 0.15177E-01 rms(broyden)= 0.15154E-01
rms(prec ) = 0.20061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
3.2995 2.5619 1.4248 1.4248 1.0778 1.0778 0.9569 0.5741 0.5741 0.4091
0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20582.07124045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01529773
PAW double counting = 18946.84839603 -18802.38327085
entropy T*S EENTRO = 0.05142256
eigenvalues EBANDS = -2169.78977747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49721946 eV
energy without entropy = -383.54864203 energy(sigma->0) = -383.51436032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9004007E-02 (-0.3050165E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1490711 magnetization
Broyden mixing:
rms(total) = 0.11848E-01 rms(broyden)= 0.11844E-01
rms(prec ) = 0.15462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
3.8140 2.5288 1.7545 1.3730 1.0685 1.0685 1.0271 0.8214 0.8214 0.5238
0.4160 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20587.53827903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05294890
PAW double counting = 18935.41965318 -18790.95069279
entropy T*S EENTRO = 0.05158665
eigenvalues EBANDS = -2164.37339338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50622347 eV
energy without entropy = -383.55781013 energy(sigma->0) = -383.52341902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9809351E-02 (-0.2057629E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1487424 magnetization
Broyden mixing:
rms(total) = 0.67976E-02 rms(broyden)= 0.67800E-02
rms(prec ) = 0.92607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
4.3366 2.5383 2.0910 1.1367 1.1367 1.1177 1.1177 1.0558 0.8019 0.8019
0.5244 0.4153 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20592.98787021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08918390
PAW double counting = 18929.56039531 -18785.08925018
entropy T*S EENTRO = 0.05148892
eigenvalues EBANDS = -2158.97193355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51603282 eV
energy without entropy = -383.56752174 energy(sigma->0) = -383.53319580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6810976E-02 (-0.7700703E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1487288 magnetization
Broyden mixing:
rms(total) = 0.55933E-02 rms(broyden)= 0.55875E-02
rms(prec ) = 0.72321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
4.8471 2.3870 2.3870 1.2804 1.2804 1.2924 1.0361 1.0361 0.9116 0.9116
0.6561 0.5287 0.4153 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20595.88022196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10387540
PAW double counting = 18928.24640284 -18783.77425698
entropy T*S EENTRO = 0.05161355
eigenvalues EBANDS = -2156.10220965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52284380 eV
energy without entropy = -383.57445735 energy(sigma->0) = -383.54004832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6935117E-02 (-0.3560545E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1488510 magnetization
Broyden mixing:
rms(total) = 0.38701E-02 rms(broyden)= 0.38672E-02
rms(prec ) = 0.51040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
6.0300 2.8612 2.4842 2.0183 1.2756 1.1039 1.1039 0.9936 0.9936 0.9699
0.9699 0.6674 0.5221 0.4156 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20598.05656501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10795646
PAW double counting = 18930.43037467 -18785.95696387
entropy T*S EENTRO = 0.05145456
eigenvalues EBANDS = -2153.93798873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52977892 eV
energy without entropy = -383.58123348 energy(sigma->0) = -383.54693044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8094932E-02 (-0.6444271E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1487662 magnetization
Broyden mixing:
rms(total) = 0.27513E-02 rms(broyden)= 0.27394E-02
rms(prec ) = 0.32682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
6.5818 2.9520 2.3771 1.5567 1.5567 1.1052 1.1052 1.0852 0.9997 0.9997
0.8507 0.8507 0.2721 0.4156 0.5199 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20599.95244683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10480535
PAW double counting = 18933.98703820 -18789.51299750
entropy T*S EENTRO = 0.05173370
eigenvalues EBANDS = -2152.04795976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53787385 eV
energy without entropy = -383.58960754 energy(sigma->0) = -383.55511841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9134888E-03 (-0.9961715E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1487431 magnetization
Broyden mixing:
rms(total) = 0.15812E-02 rms(broyden)= 0.15785E-02
rms(prec ) = 0.20962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
7.0487 3.1932 2.2675 2.0174 2.0174 1.2974 1.1606 1.1606 1.0057 1.0057
0.8864 0.8864 0.8259 0.2721 0.4156 0.5167 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.27022460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10427299
PAW double counting = 18932.61371254 -18788.13923145
entropy T*S EENTRO = 0.05157743
eigenvalues EBANDS = -2151.73084724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53878734 eV
energy without entropy = -383.59036477 energy(sigma->0) = -383.55597981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3693255E-02 (-0.2368781E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1486637 magnetization
Broyden mixing:
rms(total) = 0.94524E-03 rms(broyden)= 0.94326E-03
rms(prec ) = 0.11995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
7.6659 3.8524 2.2480 2.2480 1.5660 1.5660 1.2278 1.2278 1.0221 1.0221
1.0252 0.8398 0.8398 0.7971 0.2721 0.4156 0.5166 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.55994238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09722445
PAW double counting = 18933.87352101 -18789.39876081
entropy T*S EENTRO = 0.05161578
eigenvalues EBANDS = -2151.43809163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54248059 eV
energy without entropy = -383.59409637 energy(sigma->0) = -383.55968585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1072841E-02 (-0.4952119E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1486099 magnetization
Broyden mixing:
rms(total) = 0.59730E-03 rms(broyden)= 0.59695E-03
rms(prec ) = 0.75280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
8.0149 4.3173 2.3965 2.3965 1.5140 1.5140 1.3888 1.3888 0.9981 0.9981
1.0088 1.0088 0.9607 0.8235 0.8235 0.2721 0.4156 0.5170 0.5841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.68795023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09517249
PAW double counting = 18934.88020842 -18790.40548493
entropy T*S EENTRO = 0.05159402
eigenvalues EBANDS = -2151.30904620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54355343 eV
energy without entropy = -383.59514745 energy(sigma->0) = -383.56075144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6170532E-03 (-0.2262476E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1486161 magnetization
Broyden mixing:
rms(total) = 0.71040E-03 rms(broyden)= 0.70930E-03
rms(prec ) = 0.83076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
8.3767 4.8524 2.6244 2.6244 1.8207 1.8207 1.2477 1.2477 1.0048 1.0048
1.1442 1.0140 1.0140 0.8390 0.8390 0.7763 0.2721 0.4156 0.5166 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.70299157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09351578
PAW double counting = 18934.58937404 -18790.11474480
entropy T*S EENTRO = 0.05162713
eigenvalues EBANDS = -2151.29290406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54417049 eV
energy without entropy = -383.59579762 energy(sigma->0) = -383.56137953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3110731E-03 (-0.1144622E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1486067 magnetization
Broyden mixing:
rms(total) = 0.21565E-03 rms(broyden)= 0.21216E-03
rms(prec ) = 0.28058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
8.5124 5.0728 2.6161 2.6161 1.8464 1.8464 1.3518 1.3518 1.0311 1.0311
1.0623 1.0623 0.9740 0.9740 0.8505 0.8505 0.7813 0.2721 0.4156 0.5166
0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.73451337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09362104
PAW double counting = 18934.32159674 -18789.84693586
entropy T*S EENTRO = 0.05159994
eigenvalues EBANDS = -2151.26180304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54448156 eV
energy without entropy = -383.59608149 energy(sigma->0) = -383.56168154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1091304E-03 (-0.4184372E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1485978 magnetization
Broyden mixing:
rms(total) = 0.14450E-03 rms(broyden)= 0.14431E-03
rms(prec ) = 0.19759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
8.6059 5.3817 3.0098 2.5203 1.8477 1.8477 1.5255 1.5255 1.1005 1.1005
1.0199 1.0199 1.0421 0.9518 0.9518 0.8552 0.8552 0.7986 0.2721 0.4156
0.5166 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.73861708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09372655
PAW double counting = 18934.23892617 -18789.76434985
entropy T*S EENTRO = 0.05160461
eigenvalues EBANDS = -2151.25783409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54459069 eV
energy without entropy = -383.59619530 energy(sigma->0) = -383.56179223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9238650E-04 (-0.2960913E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1485917 magnetization
Broyden mixing:
rms(total) = 0.21596E-03 rms(broyden)= 0.21543E-03
rms(prec ) = 0.25234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
8.7093 5.6977 3.3028 2.4036 2.1190 2.1190 1.7763 1.3126 1.3126 1.0209
1.0209 1.0979 1.0979 1.1140 0.9664 0.9664 0.8405 0.8405 0.2721 0.7570
0.4156 0.5166 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.74426878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09373740
PAW double counting = 18934.04769603 -18789.57312881
entropy T*S EENTRO = 0.05159212
eigenvalues EBANDS = -2151.25226403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54468308 eV
energy without entropy = -383.59627520 energy(sigma->0) = -383.56188045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4553380E-04 (-0.1937901E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1485920 magnetization
Broyden mixing:
rms(total) = 0.67067E-04 rms(broyden)= 0.65944E-04
rms(prec ) = 0.86098E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7919
8.8457 6.1071 3.7596 2.5608 2.4770 1.7849 1.7849 1.5268 1.5268 1.2000
1.2000 1.0094 1.0094 1.0751 1.0751 0.9259 0.9259 0.8424 0.8424 0.2721
0.4156 0.7401 0.5166 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.74642605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09376010
PAW double counting = 18934.05534563 -18789.58078408
entropy T*S EENTRO = 0.05160473
eigenvalues EBANDS = -2151.25018193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54472861 eV
energy without entropy = -383.59633334 energy(sigma->0) = -383.56193019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2298579E-04 (-0.1084284E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1485970 magnetization
Broyden mixing:
rms(total) = 0.58358E-04 rms(broyden)= 0.58314E-04
rms(prec ) = 0.67449E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
8.9106 6.3621 4.1197 2.5413 2.5413 1.9144 1.9144 1.3222 1.3222 1.4651
1.4651 1.0160 1.0160 1.1161 1.1161 0.2721 0.9616 0.9616 0.8435 0.8435
0.8872 0.4156 0.7439 0.5166 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.74621638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09365922
PAW double counting = 18934.04925774 -18789.57468225
entropy T*S EENTRO = 0.05160423
eigenvalues EBANDS = -2151.25032715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54475160 eV
energy without entropy = -383.59635583 energy(sigma->0) = -383.56195301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7791970E-05 (-0.4077772E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1485970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.59024740
-Hartree energ DENC = -20600.74638447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09367514
PAW double counting = 18934.06301652 -18789.58842951
entropy T*S EENTRO = 0.05160171
eigenvalues EBANDS = -2151.25019178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54475939 eV
energy without entropy = -383.59636110 energy(sigma->0) = -383.56195996
--------------------------------------------------------------------------------------------------------
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 -57.6091 2 -57.5350 3 -57.8985 4 -57.6695 5 -57.6019
6 -58.0159 7 -93.1843 8 -93.4705 9 -93.3250 10 -93.0511
11 -93.0036 12 -93.2075 13 -93.5762 14 -93.2216 15 -93.0141
16 -93.0282 17 -79.4812 18 -79.9410 19 -80.3978 20 -80.1575
21 -79.5311 22 -79.8644 23 -80.4933 24 -80.2686 25 -72.2264
26 -72.4051 27 -72.5494 28 -72.0662 29 -72.3616 30 -72.5254
31 -41.7151 32 -41.6357 33 -43.5408 34 -41.3466 35 -41.2936
36 -41.3748 37 -41.6833 38 -41.7055 39 -41.6597 40 -44.7561
41 -44.5851 42 -40.0842 43 -39.9851 44 -40.0483 45 -40.0461
46 -39.9572 47 -40.0377 48 -43.1135 49 -43.1272 50 -43.2395
51 -43.2501 52 -41.7951 53 -41.6993 54 -43.6035 55 -41.4251
56 -41.3629 57 -41.4400 58 -41.8017 59 -41.8525 60 -41.7851
61 -44.8036 62 -44.7011 63 -40.0028 64 -39.9436 65 -40.0662
66 -40.0241 67 -40.0208 68 -40.0097 69 -43.1047 70 -43.1058
71 -43.2064 72 -43.2097
E-fermi : -5.3962 XC(G=0): -1.0457 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0521 2.00000
2 -24.9130 2.00000
3 -24.4850 2.00000
4 -24.4102 2.00000
5 -24.2235 2.00000
6 -24.2164 2.00000
7 -23.6958 2.00000
8 -23.6887 2.00000
9 -20.7306 2.00000
10 -20.7066 2.00000
11 -20.5457 2.00000
12 -20.5244 2.00000
13 -19.7812 2.00000
14 -19.7227 2.00000
15 -17.3035 2.00000
16 -17.2099 2.00000
17 -16.8053 2.00000
18 -16.7287 2.00000
19 -16.4048 2.00000
20 -16.3540 2.00000
21 -13.7557 2.00000
22 -13.7036 2.00000
23 -13.4244 2.00000
24 -13.3415 2.00000
25 -13.0177 2.00000
26 -12.9300 2.00000
27 -12.5197 2.00000
28 -12.4141 2.00000
29 -12.3762 2.00000
30 -12.3619 2.00000
31 -11.7863 2.00000
32 -11.7716 2.00000
33 -11.6524 2.00000
34 -11.6092 2.00000
35 -11.5271 2.00000
36 -11.4927 2.00000
37 -10.6656 2.00000
38 -10.6562 2.00000
39 -10.2865 2.00000
40 -10.2167 2.00000
41 -10.0038 2.00000
42 -9.9738 2.00000
43 -9.8623 2.00000
44 -9.8450 2.00000
45 -9.7811 2.00000
46 -9.7680 2.00000
47 -9.6789 2.00000
48 -9.6138 2.00000
49 -9.4979 2.00000
50 -9.4654 2.00000
51 -9.3861 2.00000
52 -9.3375 2.00000
53 -9.2488 2.00000
54 -9.1994 2.00000
55 -9.1318 2.00000
56 -9.1133 2.00000
57 -8.8370 2.00000
58 -8.8191 2.00000
59 -8.7465 2.00000
60 -8.6605 2.00000
61 -8.5996 2.00000
62 -8.5152 2.00000
63 -8.2904 2.00000
64 -8.2457 2.00000
65 -8.1743 2.00000
66 -8.1629 2.00000
67 -8.0227 2.00000
68 -7.9856 2.00000
69 -7.8362 2.00000
70 -7.7824 2.00000
71 -7.6693 2.00000
72 -7.5959 2.00000
73 -7.4494 2.00000
74 -7.3621 2.00000
75 -7.2947 2.00000
76 -7.2859 2.00000
77 -7.2163 2.00000
78 -7.0797 2.00000
79 -7.0712 2.00000
80 -7.0460 2.00000
81 -6.8808 2.00000
82 -6.8117 2.00000
83 -6.7335 2.00000
84 -6.6360 2.00000
85 -6.3031 2.00000
86 -6.2141 2.00000
87 -6.0403 2.00005
88 -6.0118 2.00012
89 -5.6193 2.06667
90 -5.6182 2.06622
91 -5.5563 1.98034
92 -5.5272 1.88659
93 -0.9101 -0.00000
94 -0.7280 -0.00000
95 -0.4976 -0.00000
96 -0.4747 -0.00000
97 -0.3089 -0.00000
98 -0.2703 -0.00000
99 -0.0979 -0.00000
100 -0.0571 0.00000
101 0.0556 0.00000
102 0.1949 0.00000
103 0.2345 0.00000
104 0.2576 0.00000
105 0.3016 0.00000
106 0.3527 0.00000
107 0.3974 0.00000
108 0.4204 0.00000
109 0.4765 0.00000
110 0.4940 0.00000
111 0.5178 0.00000
112 0.5849 0.00000
113 0.5948 0.00000
114 0.6741 0.00000
115 0.7020 0.00000
116 0.7107 0.00000
117 0.7333 0.00000
118 0.7812 0.00000
119 0.7993 0.00000
120 0.8187 0.00000
121 0.8612 0.00000
122 0.8756 0.00000
123 0.9193 0.00000
124 0.9239 0.00000
125 0.9989 0.00000
126 1.0261 0.00000
127 1.0582 0.00000
128 1.0677 0.00000
129 1.0747 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 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 2998.81546 5397.76663 5864.99571 961.77047 1028.91188 -824.50749
Hartree 5085.74341 7422.06483 8092.93526 727.86926 865.36735 -786.83345
E(xc) -724.01713 -723.56256 -724.02617 0.71872 0.39758 0.00985
Local -10064.98470-14782.44344-15962.53774 -1646.92085 -1880.93719 1624.02242
n-local -63.38869 -63.63808 -66.45741 0.31197 0.68054 1.19586
augment 10.07748 9.32521 11.92156 -2.14056 -0.62400 -0.50108
Kinetic 2733.82837 2716.45863 2758.72320 -41.38962 -13.73867 -13.18034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1630579 -11.2660438 -11.6828524 0.2193754 0.0574805 0.2057677
in kB -1.9872443 -2.0055778 -2.0797779 0.0390531 0.0102327 0.0366307
external PRESSURE = -2.0242000 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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-.209E+02 0.125E+03 -.139E+02 0.217E+02 -.134E+03 0.138E+02 -.777E+00 0.825E+01 0.906E-01 -.474E-05 0.254E-06 0.247E-04
0.167E+02 0.293E+02 0.111E+03 -.198E+02 -.301E+02 -.118E+03 0.317E+01 0.804E+00 0.762E+01 -.432E-05 0.137E-04 0.201E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.710E-05 0.248E-05 -.403E-05
-.680E+02 0.237E+01 0.333E+02 0.700E+02 -.239E+01 -.357E+02 -.197E+01 0.152E-01 0.237E+01 0.428E-06 0.921E-05 0.111E-04
0.119E+02 -.501E+02 -.262E+02 -.136E+02 0.526E+02 0.264E+02 0.169E+01 -.254E+01 -.262E+00 -.102E-04 -.352E-05 -.439E-05
0.283E+01 0.150E+02 -.514E+02 -.386E+01 -.171E+02 0.534E+02 0.104E+01 0.219E+01 -.194E+01 -.124E-04 0.986E-05 -.676E-05
0.264E+02 -.304E+02 0.119E+01 -.294E+02 0.304E+02 -.945E+00 0.300E+01 0.230E-01 -.225E+00 -.173E-05 0.446E-05 -.148E-06
-.226E+02 -.633E+02 0.732E+00 0.236E+02 0.661E+02 -.190E+00 -.103E+01 -.285E+01 -.521E+00 -.161E-04 -.280E-04 0.861E-05
0.210E+02 0.343E+02 0.651E+02 -.245E+02 -.396E+02 -.683E+02 0.354E+01 0.535E+01 0.322E+01 -.223E-04 0.425E-05 -.266E-05
-.885E+02 -.239E+02 0.530E+02 0.952E+02 0.245E+02 -.557E+02 -.669E+01 -.587E+00 0.263E+01 -.219E-04 -.682E-05 0.139E-04
-.775E+02 0.420E+02 -.377E+02 0.819E+02 -.472E+02 0.397E+02 -.450E+01 0.522E+01 -.199E+01 -.109E-04 -.308E-05 -.284E-04
-.665E+02 -.723E+02 0.137E+02 0.700E+02 0.778E+02 -.165E+02 -.356E+01 -.554E+01 0.278E+01 -.151E-04 -.142E-04 -.162E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.225E+02 0.917E+02 -.114E-12 0.142E-13 0.291E-12 0.428E+02 -.225E+02 -.917E+02 0.271E-03 0.126E-03 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47752 11.19723 6.32463 -0.003914 -0.001923 0.000575
10.85618 9.01807 8.52136 -0.008392 0.000477 0.001014
13.60739 10.88866 6.16773 -0.001567 -0.001643 -0.004722
17.78108 6.45554 4.65352 -0.001945 -0.005646 0.000339
15.85979 7.30148 6.95739 -0.003252 -0.001408 0.001208
15.47528 4.46127 4.03091 0.000599 -0.003734 0.002728
9.90485 10.53630 7.99005 0.043475 0.018897 0.003144
12.13349 12.04040 6.26030 0.030372 0.005867 0.005311
6.74699 10.20932 8.33035 0.038192 0.020373 -0.018833
5.07897 8.54985 10.17971 -0.000221 -0.013578 0.015774
6.62805 7.23500 7.84124 0.005818 -0.007348 0.010488
17.63781 7.12640 6.40803 0.001668 0.030337 -0.001075
17.30204 4.67410 4.38508 0.005635 0.005209 0.002049
19.62898 9.52413 6.91314 0.001286 0.024619 -0.011171
19.35932 11.69845 8.97476 -0.248680 -0.081557 -0.078377
18.44374 12.21840 6.13695 0.092346 -0.015582 -0.263932
10.00481 11.74264 9.11868 -0.025079 -0.024874 0.002716
8.31790 10.09912 7.87055 -0.043192 -0.009269 0.005313
12.18454 12.92667 7.68770 -0.020797 -0.012556 0.005109
12.14458 13.06194 4.94564 -0.021642 -0.003198 0.021536
18.49618 6.14529 7.42912 -0.001486 -0.019490 -0.001336
18.31717 8.62778 6.48341 -0.014705 -0.025979 0.002520
17.76188 3.90123 5.79869 0.003033 -0.004873 0.002878
18.19366 3.93343 3.18727 -0.004463 -0.005367 -0.016470
6.16008 8.63480 8.80185 -0.008373 0.001316 -0.000035
6.66433 7.48567 6.13842 -0.018439 0.006998 -0.003116
3.65345 9.51664 10.07285 -0.000941 -0.008075 -0.015340
19.16391 11.14472 7.31935 0.047176 0.014292 0.104882
18.78054 11.83307 4.48745 -0.125551 0.030190 0.159384
20.94051 12.09342 9.52020 0.210246 0.054538 0.009577
10.46480 10.38906 5.57393 -0.000529 -0.007353 -0.005645
9.72950 11.94017 5.99452 -0.008907 -0.001335 -0.001800
10.71740 12.38584 8.92323 0.015645 0.008115 -0.009452
10.75617 8.19816 7.79398 0.002113 -0.005575 0.000873
10.47604 8.65700 9.48894 0.002584 -0.003639 0.003518
11.92757 9.23802 8.64554 -0.007546 0.001055 -0.002316
14.56135 11.44112 6.15589 -0.007666 -0.001364 0.002581
13.56555 10.27646 5.25334 0.004596 -0.001754 0.000359
13.63651 10.20448 7.02916 -0.002956 0.008502 -0.005385
12.93971 13.51534 7.84224 0.007421 0.007957 -0.003241
12.99469 13.23382 4.51264 0.012987 0.000819 -0.010155
6.57626 11.12329 9.49993 -0.006469 -0.003023 0.003145
5.98408 10.74166 7.16415 -0.010249 -0.001999 -0.002825
4.69287 7.11532 10.30195 -0.000299 0.006573 0.003268
5.77049 9.03636 11.40811 0.004705 0.004024 -0.003027
8.00560 6.80180 8.21561 0.000604 -0.000191 -0.002595
5.63405 6.16748 8.14695 -0.003215 -0.003388 -0.004371
7.45800 7.96343 5.71889 0.007539 0.005992 -0.009708
5.80968 7.69692 5.62821 0.003694 0.003864 -0.003392
3.64827 10.46863 10.42845 -0.000617 0.010935 0.000477
2.97382 9.39664 9.32554 0.007814 0.005822 0.013011
17.19842 7.09066 3.96435 0.001192 0.003866 -0.000490
18.84087 6.55799 4.35975 0.001437 0.001022 -0.001019
18.45007 5.20241 7.16608 0.001543 0.014147 0.002573
15.28554 7.96126 6.28916 0.002517 0.002705 0.001225
15.82293 7.73012 7.97062 -0.000452 -0.000501 -0.005661
15.35607 6.32313 6.99267 -0.000816 0.004302 -0.004370
15.19607 3.39896 3.96121 0.003158 -0.004956 0.002910
15.19764 4.94430 3.08039 -0.003325 -0.000735 0.001196
14.86283 4.91901 4.82215 -0.001689 -0.001546 0.005680
17.84233 2.93426 5.76493 0.007341 0.006630 -0.002929
17.79801 3.85377 2.30574 0.007431 0.003658 0.012538
20.28946 8.94851 8.12310 0.002882 -0.000085 -0.000786
20.58000 9.51592 5.76347 0.006592 -0.003318 -0.004110
18.53258 12.93989 9.07420 0.024318 -0.005348 0.003280
18.86739 10.63897 9.89973 0.016875 0.003746 0.011425
16.95262 12.20247 6.24872 -0.018832 0.002476 0.018141
18.95654 13.59510 6.40417 -0.007027 -0.007023 0.019805
18.28756 11.06465 4.03901 -0.003295 -0.004254 0.006534
19.72734 11.90352 4.12534 0.053213 0.000360 -0.007357
21.58305 11.34984 9.78725 -0.017355 0.019678 0.001941
21.45020 12.87573 9.11171 -0.024158 -0.035874 0.034017
-----------------------------------------------------------------------------------
total drift: 0.002189 0.030668 -0.001554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5447593877 eV
energy without entropy= -383.5963611007 energy(sigma->0) = -383.56195996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.316 1.947
9 0.675 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.984 0.239 1.901
16 0.679 0.977 0.238 1.893
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
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 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.961 2.238 0.014 3.213
30 0.965 2.234 0.014 3.212
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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 306.787
User time (sec): 302.048
System time (sec): 4.739
Elapsed time (sec): 307.033
Maximum memory used (kb): 2885932.
Average memory used (kb): N/A
Minor page faults: 232090
Major page faults: 0
Voluntary context switches: 4366