./iterations/neb0_image08_iter16_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 01:06:46
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 0.371 0.581 0.411- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.367 0.469 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.460 0.507 0.393- 37 1.09 38 1.10 39 1.11 8 1.86
4 0.621 0.612 0.351- 52 1.09 53 1.10 12 1.85 13 1.86
5 0.587 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.632 0.717 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.433 0.590 0.407- 20 1.67 19 1.69 1 1.86 3 1.86
9 0.243 0.557 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.224 0.411 0.515- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.550 0.389- 22 1.64 21 1.66 4 1.85 5 1.86
13 0.614 0.700 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.571 0.425 0.249- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.638 0.321 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.361 0.611 0.598- 33 0.98 7 1.66
18 0.293 0.552 0.515- 9 1.63 7 1.65
19 0.446 0.626 0.505- 40 0.97 8 1.69
20 0.445 0.643 0.325- 41 0.97 8 1.67
21 0.532 0.593 0.383- 54 0.99 12 1.66
22 0.577 0.485 0.322- 12 1.64 14 1.64
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.479 0.590- 9 1.75 10 1.76 11 1.76
26 0.218 0.432 0.405- 48 1.02 49 1.02 11 1.72
27 0.150 0.510 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.347 0.292- 14 1.73 16 1.76 15 1.76
29 0.679 0.367 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.362 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.10
33 0.391 0.629 0.588- 17 0.98
34 0.359 0.430 0.507- 2 1.10
35 0.351 0.455 0.620- 2 1.10
36 0.404 0.468 0.567- 2 1.10
37 0.496 0.515 0.390- 3 1.09
38 0.453 0.484 0.327- 3 1.10
39 0.456 0.472 0.449- 3 1.11
40 0.477 0.641 0.513- 19 0.97
41 0.477 0.645 0.310- 20 0.97
42 0.241 0.601 0.636- 9 1.49
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.397 0.712- 10 1.49
45 0.232 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.366 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.559 0.733- 27 1.02
51 0.122 0.496 0.684- 27 1.02
52 0.653 0.594 0.370- 4 1.09
53 0.619 0.613 0.278- 4 1.10
54 0.532 0.642 0.379- 21 0.99
55 0.619 0.491 0.507- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.548 0.762 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.423 0.220- 14 1.50
64 0.600 0.441 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.503 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.250 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.682 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.212 0.195- 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)
0.371497150 0.580871270 0.411343040
0.367173600 0.468908740 0.556662070
0.460183090 0.506970060 0.392641650
0.620593200 0.612301630 0.351426180
0.587432850 0.517293010 0.504343640
0.631727730 0.717479170 0.505478050
0.348339470 0.554164010 0.521820650
0.433044830 0.590019410 0.406908940
0.242962390 0.556903280 0.556143780
0.200760520 0.470465400 0.697891260
0.223766950 0.411068710 0.515278890
0.579260730 0.549675380 0.389253650
0.613782400 0.700270120 0.388303020
0.570515630 0.424652570 0.249224130
0.539376790 0.290164850 0.315669640
0.637588590 0.321140970 0.317374390
0.361397920 0.610841990 0.597891380
0.293298350 0.552294680 0.514996290
0.445953790 0.626491750 0.505097490
0.445401820 0.643304510 0.325104740
0.532237720 0.592900760 0.383471740
0.576966640 0.485243340 0.321855220
0.558805210 0.715865260 0.376747310
0.641341360 0.749802370 0.318408260
0.223198350 0.478753730 0.590390810
0.217683500 0.432308810 0.404843350
0.150304850 0.509514400 0.718010470
0.582987500 0.346500900 0.292165700
0.678652790 0.367314990 0.266226320
0.515470480 0.247042290 0.228713410
0.361610860 0.545042790 0.359065600
0.355898980 0.629222790 0.394272900
0.391258350 0.629232580 0.588265700
0.358537010 0.430346010 0.507343590
0.351465190 0.455097760 0.620339610
0.403500600 0.467660150 0.566520010
0.496221400 0.515239710 0.389669010
0.452884680 0.484353830 0.327123180
0.455842960 0.472084140 0.449354340
0.476752050 0.640524590 0.512553440
0.476922420 0.644824980 0.309536010
0.241168670 0.601085340 0.636440860
0.214003670 0.585016380 0.484560390
0.194051430 0.397382480 0.712129840
0.232308490 0.499678870 0.763876200
0.267051470 0.374535550 0.521138900
0.186178920 0.366432900 0.541878860
0.244691060 0.446932090 0.368814450
0.189683390 0.455693250 0.382695760
0.149546670 0.559150150 0.732982310
0.122274570 0.495763870 0.684400030
0.653484190 0.593897000 0.370175960
0.618580510 0.612659560 0.278023490
0.532077520 0.642333980 0.379019400
0.619379010 0.490746100 0.507140070
0.561038740 0.482006210 0.524132480
0.588121540 0.558011960 0.553611420
0.626491180 0.770246630 0.523631880
0.667319270 0.706050480 0.514786500
0.612783030 0.686900210 0.553229620
0.548296620 0.761557400 0.373757940
0.659270310 0.785497940 0.343428150
0.522823350 0.422652990 0.220381800
0.599731440 0.440652070 0.171719170
0.559375480 0.239443740 0.376811920
0.502586580 0.328259320 0.358937750
0.646870980 0.327216990 0.414920230
0.641392210 0.249707240 0.289263970
0.691916990 0.408119600 0.296554680
0.681609390 0.370281230 0.198846860
0.493297520 0.270284810 0.187760510
0.532917440 0.211582230 0.194771310
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)
0.37149715 0.58087127 0.41134304
0.36717360 0.46890874 0.55666207
0.46018309 0.50697006 0.39264165
0.62059320 0.61230163 0.35142618
0.58743285 0.51729301 0.50434364
0.63172773 0.71747917 0.50547805
0.34833947 0.55416401 0.52182065
0.43304483 0.59001941 0.40690894
0.24296239 0.55690328 0.55614378
0.20076052 0.47046540 0.69789126
0.22376695 0.41106871 0.51527889
0.57926073 0.54967538 0.38925365
0.61378240 0.70027012 0.38830302
0.57051563 0.42465257 0.24922413
0.53937679 0.29016485 0.31566964
0.63758859 0.32114097 0.31737439
0.36139792 0.61084199 0.59789138
0.29329835 0.55229468 0.51499629
0.44595379 0.62649175 0.50509749
0.44540182 0.64330451 0.32510474
0.53223772 0.59290076 0.38347174
0.57696664 0.48524334 0.32185522
0.55880521 0.71586526 0.37674731
0.64134136 0.74980237 0.31840826
0.22319835 0.47875373 0.59039081
0.21768350 0.43230881 0.40484335
0.15030485 0.50951440 0.71801047
0.58298750 0.34650090 0.29216570
0.67865279 0.36731499 0.26622632
0.51547048 0.24704229 0.22871341
0.36161086 0.54504279 0.35906560
0.35589898 0.62922279 0.39427290
0.39125835 0.62923258 0.58826570
0.35853701 0.43034601 0.50734359
0.35146519 0.45509776 0.62033961
0.40350060 0.46766015 0.56652001
0.49622140 0.51523971 0.38966901
0.45288468 0.48435383 0.32712318
0.45584296 0.47208414 0.44935434
0.47675205 0.64052459 0.51255344
0.47692242 0.64482498 0.30953601
0.24116867 0.60108534 0.63644086
0.21400367 0.58501638 0.48456039
0.19405143 0.39738248 0.71212984
0.23230849 0.49967887 0.76387620
0.26705147 0.37453555 0.52113890
0.18617892 0.36643290 0.54187886
0.24469106 0.44693209 0.36881445
0.18968339 0.45569325 0.38269576
0.14954667 0.55915015 0.73298231
0.12227457 0.49576387 0.68440003
0.65348419 0.59389700 0.37017596
0.61858051 0.61265956 0.27802349
0.53207752 0.64233398 0.37901940
0.61937901 0.49074610 0.50714007
0.56103874 0.48200621 0.52413248
0.58812154 0.55801196 0.55361142
0.62649118 0.77024663 0.52363188
0.66731927 0.70605048 0.51478650
0.61278303 0.68690021 0.55322962
0.54829662 0.76155740 0.37375794
0.65927031 0.78549794 0.34342815
0.52282335 0.42265299 0.22038180
0.59973144 0.44065207 0.17171917
0.55937548 0.23944374 0.37681192
0.50258658 0.32825932 0.35893775
0.64687098 0.32721699 0.41492023
0.64139221 0.24970724 0.28926397
0.69191699 0.40811960 0.29655468
0.68160939 0.37028123 0.19884686
0.49329752 0.27028481 0.18776051
0.53291744 0.21158223 0.19477131
position of ions in cartesian coordinates (Angst):
11.14491450 11.61742540 6.17014560
11.01520800 9.37817480 8.34993105
13.80549270 10.13940120 5.88962475
18.61779600 12.24603260 5.27139270
17.62298550 10.34586020 7.56515460
18.95183190 14.34958340 7.58217075
10.45018410 11.08328020 7.82730975
12.99134490 11.80038820 6.10363410
7.28887170 11.13806560 8.34215670
6.02281560 9.40930800 10.46836890
6.71300850 8.22137420 7.72918335
17.37782190 10.99350760 5.83880475
18.41347200 14.00540240 5.82454530
17.11546890 8.49305140 3.73836195
16.18130370 5.80329700 4.73504460
19.12765770 6.42281940 4.76061585
10.84193760 12.21683980 8.96837070
8.79895050 11.04589360 7.72494435
13.37861370 12.52983500 7.57646235
13.36205460 12.86609020 4.87657110
15.96713160 11.85801520 5.75207610
17.30899920 9.70486680 4.82782830
16.76415630 14.31730520 5.65120965
19.24024080 14.99604740 4.77612390
6.69595050 9.57507460 8.85586215
6.53050500 8.64617620 6.07265025
4.50914550 10.19028800 10.77015705
17.48962500 6.93001800 4.38248550
20.35958370 7.34629980 3.99339480
15.46411440 4.94084580 3.43070115
10.84832580 10.90085580 5.38598400
10.67696940 12.58445580 5.91409350
11.73775050 12.58465160 8.82398550
10.75611030 8.60692020 7.61015385
10.54395570 9.10195520 9.30509415
12.10501800 9.35320300 8.49780015
14.88664200 10.30479420 5.84503515
13.58654040 9.68707660 4.90684770
13.67528880 9.44168280 6.74031510
14.30256150 12.81049180 7.68830160
14.30767260 12.89649960 4.64304015
7.23506010 12.02170680 9.54661290
6.42011010 11.70032760 7.26840585
5.82154290 7.94764960 10.68194760
6.96925470 9.99357740 11.45814300
8.01154410 7.49071100 7.81708350
5.58536760 7.32865800 8.12818290
7.34073180 8.93864180 5.53221675
5.69050170 9.11386500 5.74043640
4.48640010 11.18300300 10.99473465
3.66823710 9.91527740 10.26600045
19.60452570 11.87794000 5.55263940
18.55741530 12.25319120 4.17035235
15.96232560 12.84667960 5.68529100
18.58137030 9.81492200 7.60710105
16.83116220 9.64012420 7.86198720
17.64364620 11.16023920 8.30417130
18.79473540 15.40493260 7.85447820
20.01957810 14.12100960 7.72179750
18.38349090 13.73800420 8.29844430
16.44889860 15.23114800 5.60636910
19.77810930 15.70995880 5.15142225
15.68470050 8.45305980 3.30572700
17.99194320 8.81304140 2.57578755
16.78126440 4.78887480 5.65217880
15.07759740 6.56518640 5.38406625
19.40612940 6.54433980 6.22380345
19.24176630 4.99414480 4.33895955
20.75750970 8.16239200 4.44832020
20.44828170 7.40562460 2.98270290
14.79892560 5.40569620 2.81640765
15.98752320 4.23164460 2.92156965
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2383
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) : 0.1631977E+04 (-0.4227952E+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 = 16689.09963117
-Hartree energ DENC = -22202.59974966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59554924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01761763
eigenvalues EBANDS = -924.98633254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1631.97666802 eV
energy without entropy = 1631.95905039 energy(sigma->0) = 1631.97079548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325361E+04 (-0.1245718E+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 = 16689.09963117
-Hartree energ DENC = -22202.59974966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59554924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00691703
eigenvalues EBANDS = -2250.33670825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.61559171 eV
energy without entropy = 306.60867468 energy(sigma->0) = 306.61328603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6607419E+03 (-0.6562149E+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 = 16689.09963117
-Hartree energ DENC = -22202.59974966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59554924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02549829
eigenvalues EBANDS = -2911.09715345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.12627222 eV
energy without entropy = -354.15177051 energy(sigma->0) = -354.13477165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7862522E+02 (-0.7832771E+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 = 16689.09963117
-Hartree energ DENC = -22202.59974966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59554924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03365193
eigenvalues EBANDS = -2989.73052628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.75149142 eV
energy without entropy = -432.78514335 energy(sigma->0) = -432.76270873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1793800E+01 (-0.1790476E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2970992 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42627E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22202.59974966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59554924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400407
eigenvalues EBANDS = -2991.52467817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54529117 eV
energy without entropy = -434.57929524 energy(sigma->0) = -434.55662586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4597344E+02 (-0.1479100E+02)
number of electron 184.0000056 magnetization
augmentation part 6.4237218 magnetization
Broyden mixing:
rms(total) = 0.20785E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22627.72089825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.80043721
PAW double counting = 10142.48065949 -9997.01017446
entropy T*S EENTRO = 0.04302195
eigenvalues EBANDS = -2540.50623265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.57184994 eV
energy without entropy = -388.61487190 energy(sigma->0) = -388.58619059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3528108E+01 (-0.1267028E+01)
number of electron 184.0000055 magnetization
augmentation part 6.1238825 magnetization
Broyden mixing:
rms(total) = 0.10367E+01 rms(broyden)= 0.10364E+01
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
1.2925 1.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22770.12942908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.05691893
PAW double counting = 15093.60616579 -14948.90475902
entropy T*S EENTRO = 0.04838914
eigenvalues EBANDS = -2402.06236410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04374157 eV
energy without entropy = -385.09213071 energy(sigma->0) = -385.05987128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1415031E+01 (-0.2679918E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2203108 magnetization
Broyden mixing:
rms(total) = 0.42400E+00 rms(broyden)= 0.42395E+00
rms(prec ) = 0.44280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.2829 1.0775 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22841.64731696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98728461
PAW double counting = 17313.42748277 -17168.94416055
entropy T*S EENTRO = 0.01822123
eigenvalues EBANDS = -2332.81155889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62871101 eV
energy without entropy = -383.64693225 energy(sigma->0) = -383.63478476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5742569E+00 (-0.6537839E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1884581 magnetization
Broyden mixing:
rms(total) = 0.97353E-01 rms(broyden)= 0.97269E-01
rms(prec ) = 0.11738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
2.2775 1.0215 1.0215 1.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22924.92124037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19348440
PAW double counting = 19009.14405928 -18864.97522118
entropy T*S EENTRO = 0.02807180
eigenvalues EBANDS = -2252.86494481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05445411 eV
energy without entropy = -383.08252591 energy(sigma->0) = -383.06381138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5290804E-01 (-0.1852416E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1786838 magnetization
Broyden mixing:
rms(total) = 0.85728E-01 rms(broyden)= 0.85561E-01
rms(prec ) = 0.10151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.2779 1.3013 0.9870 0.9870 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22946.11617282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70853490
PAW double counting = 19058.73202298 -18914.51131150
entropy T*S EENTRO = 0.02923841
eigenvalues EBANDS = -2232.18519482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00154608 eV
energy without entropy = -383.03078449 energy(sigma->0) = -383.01129222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1706804E-01 (-0.1168672E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1770270 magnetization
Broyden mixing:
rms(total) = 0.59525E-01 rms(broyden)= 0.59357E-01
rms(prec ) = 0.75726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.1442 1.8097 1.1200 1.1200 0.8663 0.4589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22953.66144263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84864577
PAW double counting = 19065.99217751 -18921.74363067
entropy T*S EENTRO = 0.02871730
eigenvalues EBANDS = -2224.79028207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98447803 eV
energy without entropy = -383.01319533 energy(sigma->0) = -382.99405047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2801452E-01 (-0.1953213E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1793026 magnetization
Broyden mixing:
rms(total) = 0.30843E-01 rms(broyden)= 0.30838E-01
rms(prec ) = 0.46814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.5542 2.5542 1.0759 1.0759 0.9963 0.8235 0.4870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22972.12208109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14900474
PAW double counting = 19055.04314420 -18910.72763160
entropy T*S EENTRO = 0.02730822
eigenvalues EBANDS = -2206.66754475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95646351 eV
energy without entropy = -382.98377173 energy(sigma->0) = -382.96556625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1576520E-01 (-0.2686936E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1754994 magnetization
Broyden mixing:
rms(total) = 0.24810E-01 rms(broyden)= 0.24742E-01
rms(prec ) = 0.34236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
2.6455 2.6455 1.1470 1.1470 1.0143 1.0143 0.7815 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -22995.09375570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54413660
PAW double counting = 19046.40921566 -18902.04762630
entropy T*S EENTRO = 0.02587000
eigenvalues EBANDS = -2184.11987534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94069831 eV
energy without entropy = -382.96656831 energy(sigma->0) = -382.94932164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7598339E-02 (-0.2634895E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1710753 magnetization
Broyden mixing:
rms(total) = 0.20878E-01 rms(broyden)= 0.20811E-01
rms(prec ) = 0.27080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
3.2934 2.5217 1.2537 1.2537 1.0031 1.0031 0.9241 0.6754 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23006.59380843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67084296
PAW double counting = 19022.35616500 -18877.98891842
entropy T*S EENTRO = 0.02694491
eigenvalues EBANDS = -2172.76085943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94829664 eV
energy without entropy = -382.97524156 energy(sigma->0) = -382.95727828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5534504E-02 (-0.5690158E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1712833 magnetization
Broyden mixing:
rms(total) = 0.15558E-01 rms(broyden)= 0.15553E-01
rms(prec ) = 0.19801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
3.6485 2.4723 1.8053 0.9541 0.9541 1.1242 1.1242 0.9788 0.7342 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23015.31766437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75463985
PAW double counting = 19004.27019095 -18859.88826832
entropy T*S EENTRO = 0.02645348
eigenvalues EBANDS = -2164.14051950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95383115 eV
energy without entropy = -382.98028463 energy(sigma->0) = -382.96264898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1051885E-01 (-0.3439685E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1705689 magnetization
Broyden mixing:
rms(total) = 0.73876E-02 rms(broyden)= 0.73724E-02
rms(prec ) = 0.10673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
5.0837 2.4691 2.4691 1.0266 1.0266 1.0771 1.0585 1.0585 0.8188 0.8188
0.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23022.43946990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81143231
PAW double counting = 18999.53636792 -18855.15515266
entropy T*S EENTRO = 0.02595858
eigenvalues EBANDS = -2157.08482302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96435000 eV
energy without entropy = -382.99030858 energy(sigma->0) = -382.97300286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1138900E-01 (-0.3496395E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1713618 magnetization
Broyden mixing:
rms(total) = 0.94283E-02 rms(broyden)= 0.93998E-02
rms(prec ) = 0.10723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
5.6180 2.6680 2.4496 1.0849 1.0849 1.1649 1.1649 0.9974 0.9974 1.0551
0.7197 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23028.54504369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82736310
PAW double counting = 18990.57185817 -18846.18428963
entropy T*S EENTRO = 0.02546306
eigenvalues EBANDS = -2151.01242677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97573899 eV
energy without entropy = -383.00120205 energy(sigma->0) = -382.98422668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7678771E-02 (-0.2385798E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1715284 magnetization
Broyden mixing:
rms(total) = 0.46250E-02 rms(broyden)= 0.45949E-02
rms(prec ) = 0.54819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
5.7431 2.7558 2.4181 1.2390 1.2390 1.0664 1.0664 1.0631 1.0631 1.0674
0.5275 0.6875 0.6875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23030.03331895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81952083
PAW double counting = 18992.29213608 -18847.90322587
entropy T*S EENTRO = 0.02585731
eigenvalues EBANDS = -2149.52572393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98341776 eV
energy without entropy = -383.00927507 energy(sigma->0) = -382.99203687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4040585E-02 (-0.4054846E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1708819 magnetization
Broyden mixing:
rms(total) = 0.37740E-02 rms(broyden)= 0.37724E-02
rms(prec ) = 0.44681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
6.5629 3.1184 2.3639 1.9216 1.0104 1.0104 1.2361 1.2361 1.0017 1.0017
0.5277 0.8637 0.8637 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23030.52065364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81669508
PAW double counting = 18995.99308127 -18851.60491951
entropy T*S EENTRO = 0.02578373
eigenvalues EBANDS = -2149.03878205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98745835 eV
energy without entropy = -383.01324208 energy(sigma->0) = -382.99605293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4955863E-02 (-0.2985275E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1710885 magnetization
Broyden mixing:
rms(total) = 0.17264E-02 rms(broyden)= 0.17250E-02
rms(prec ) = 0.22462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
7.1175 3.5505 2.3727 2.3727 1.0542 1.0542 1.1856 1.0560 1.0560 1.0798
1.0798 0.5277 0.8570 0.8570 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.15031531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80537365
PAW double counting = 19000.03421780 -18855.64463081
entropy T*S EENTRO = 0.02570030
eigenvalues EBANDS = -2148.40409661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99241421 eV
energy without entropy = -383.01811452 energy(sigma->0) = -383.00098098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2877698E-02 (-0.2298888E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1710294 magnetization
Broyden mixing:
rms(total) = 0.13223E-02 rms(broyden)= 0.13192E-02
rms(prec ) = 0.16021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
7.5152 3.7884 2.4613 2.4613 1.0178 1.0178 1.2256 1.2256 1.0826 1.0826
0.5277 1.0360 0.8987 0.8987 0.7468 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.42510430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80219765
PAW double counting = 19002.70202342 -18858.31227189
entropy T*S EENTRO = 0.02561886
eigenvalues EBANDS = -2148.12909241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99529191 eV
energy without entropy = -383.02091077 energy(sigma->0) = -383.00383153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1167832E-02 (-0.4416655E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1709395 magnetization
Broyden mixing:
rms(total) = 0.84957E-03 rms(broyden)= 0.84931E-03
rms(prec ) = 0.10550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
7.8640 4.2652 2.5382 2.5382 1.4386 1.4386 1.0312 1.0312 1.1311 1.0482
1.0482 0.9515 0.9515 0.5277 0.7138 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.48337611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80012818
PAW double counting = 19002.30847137 -18857.91856346
entropy T*S EENTRO = 0.02561965
eigenvalues EBANDS = -2148.07007613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99645974 eV
energy without entropy = -383.02207939 energy(sigma->0) = -383.00499963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7896911E-03 (-0.4031656E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1708568 magnetization
Broyden mixing:
rms(total) = 0.50793E-03 rms(broyden)= 0.50745E-03
rms(prec ) = 0.65019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
8.0668 4.6349 2.5689 2.5689 1.6109 1.0372 1.0372 1.3193 1.3193 1.0785
1.0785 0.9652 0.9652 0.5277 0.9263 0.9263 0.7127 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.50471887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79909219
PAW double counting = 19001.79958631 -18857.40977132
entropy T*S EENTRO = 0.02561600
eigenvalues EBANDS = -2148.04839050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99724943 eV
energy without entropy = -383.02286543 energy(sigma->0) = -383.00578810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3664496E-03 (-0.9549094E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1708411 magnetization
Broyden mixing:
rms(total) = 0.32799E-03 rms(broyden)= 0.32793E-03
rms(prec ) = 0.43186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8406
8.3974 5.1083 2.7841 2.6335 2.0782 1.0348 1.0348 1.4369 1.4369 0.9685
0.9685 1.0901 1.0901 0.5277 1.0336 0.7175 0.8793 0.8793 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.50606033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79874146
PAW double counting = 19001.24885559 -18856.85917266
entropy T*S EENTRO = 0.02560191
eigenvalues EBANDS = -2148.04691862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99761588 eV
energy without entropy = -383.02321779 energy(sigma->0) = -383.00614985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2672173E-03 (-0.1568633E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1708733 magnetization
Broyden mixing:
rms(total) = 0.24563E-03 rms(broyden)= 0.24542E-03
rms(prec ) = 0.29633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
8.3560 5.4389 2.8172 2.5534 2.1441 1.8037 1.0327 1.0327 1.1898 1.1898
0.5277 1.0347 1.0347 1.0480 1.0480 1.1481 0.7145 0.9056 0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.50799422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79880606
PAW double counting = 19000.69083043 -18856.30110138
entropy T*S EENTRO = 0.02559240
eigenvalues EBANDS = -2148.04535315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99788310 eV
energy without entropy = -383.02347550 energy(sigma->0) = -383.00641390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7721284E-04 (-0.2569410E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1708886 magnetization
Broyden mixing:
rms(total) = 0.12176E-03 rms(broyden)= 0.12154E-03
rms(prec ) = 0.16590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
8.5044 5.9842 3.3959 2.4247 2.3724 1.5494 1.5494 1.0364 1.0364 1.3724
1.3724 0.9975 0.9975 1.0497 1.0497 0.5277 0.9431 0.7150 0.8281 0.8281
0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.49850576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79869523
PAW double counting = 19000.75358032 -18856.36382454
entropy T*S EENTRO = 0.02559256
eigenvalues EBANDS = -2148.05483490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99796031 eV
energy without entropy = -383.02355287 energy(sigma->0) = -383.00649117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6663143E-04 (-0.3724429E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1708734 magnetization
Broyden mixing:
rms(total) = 0.20683E-03 rms(broyden)= 0.20670E-03
rms(prec ) = 0.22289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
8.6506 6.0006 3.5139 2.3650 2.3650 1.5523 1.5523 1.3705 1.0288 1.0288
1.0900 1.0900 1.0940 1.0940 0.9680 0.9680 0.5277 0.9212 0.9212 0.7152
0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.49263832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79876074
PAW double counting = 19000.70111383 -18856.31134257
entropy T*S EENTRO = 0.02559095
eigenvalues EBANDS = -2148.06084834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99802694 eV
energy without entropy = -383.02361790 energy(sigma->0) = -383.00655726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1013470E-04 (-0.6861916E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1708756 magnetization
Broyden mixing:
rms(total) = 0.14559E-03 rms(broyden)= 0.14558E-03
rms(prec ) = 0.16000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
8.6372 6.3679 3.7082 2.4061 2.4061 1.7946 1.7946 1.2992 1.2992 1.0417
1.0417 1.1872 1.1872 0.9785 0.9785 1.0449 1.0449 0.5277 0.8904 0.8904
0.8540 0.7164 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.49462698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79875777
PAW double counting = 19000.70296077 -18856.31317114
entropy T*S EENTRO = 0.02559025
eigenvalues EBANDS = -2148.05888451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99803708 eV
energy without entropy = -383.02362733 energy(sigma->0) = -383.00656716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2022199E-04 (-0.1574433E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1708933 magnetization
Broyden mixing:
rms(total) = 0.13184E-03 rms(broyden)= 0.13166E-03
rms(prec ) = 0.14058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8781
8.8100 6.5327 4.1456 2.6006 2.6006 1.9698 1.8087 1.1292 1.1292 1.0383
1.0383 1.3126 1.3126 0.9816 0.9816 1.0535 1.0535 0.5277 0.9392 0.9392
0.8438 0.8438 0.7156 0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.49114065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79876151
PAW double counting = 19000.81891444 -18856.42912487
entropy T*S EENTRO = 0.02558742
eigenvalues EBANDS = -2148.06239191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99805730 eV
energy without entropy = -383.02364472 energy(sigma->0) = -383.00658644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1000389E-04 (-0.4349072E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1708879 magnetization
Broyden mixing:
rms(total) = 0.68970E-04 rms(broyden)= 0.68935E-04
rms(prec ) = 0.74671E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
8.9105 6.8039 4.4974 2.7620 2.5105 2.1508 1.6063 1.5511 1.5511 1.0942
1.0942 1.0385 1.0385 0.9835 0.9835 1.0322 1.0322 1.1252 0.5277 0.9553
0.8646 0.8423 0.8423 0.7162 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.49416084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79883804
PAW double counting = 19000.87497884 -18856.48521106
entropy T*S EENTRO = 0.02558593
eigenvalues EBANDS = -2148.05943498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99806731 eV
energy without entropy = -383.02365324 energy(sigma->0) = -383.00659595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5880080E-05 (-0.2833962E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1708879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16689.09963117
-Hartree energ DENC = -23031.49292479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79883215
PAW double counting = 19000.87840698 -18856.48864809
entropy T*S EENTRO = 0.02558436
eigenvalues EBANDS = -2148.06066055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99807319 eV
energy without entropy = -383.02365754 energy(sigma->0) = -383.00660130
--------------------------------------------------------------------------------------------------------
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 -57.0739 2 -57.1552 3 -57.0580 4 -58.0411 5 -57.9930
6 -58.4335 7 -92.7900 8 -92.8865 9 -92.9629 10 -92.7537
11 -92.7191 12 -93.6368 13 -94.0646 14 -93.5433 15 -93.1886
16 -93.2918 17 -79.1379 18 -79.5549 19 -79.8758 20 -79.6044
21 -79.8976 22 -80.2902 23 -81.1213 24 -80.6727 25 -71.8579
26 -72.0847 27 -72.2386 28 -72.3444 29 -72.8030 30 -72.6084
31 -41.2084 32 -41.1067 33 -43.2402 34 -40.9741 35 -40.9390
36 -41.0048 37 -40.9030 38 -40.9964 39 -40.9697 40 -44.2347
41 -43.9761 42 -39.7442 43 -39.6530 44 -39.7956 45 -39.7846
46 -39.6940 47 -39.7419 48 -42.8122 49 -42.8329 50 -42.9369
51 -42.9535 52 -42.2770 53 -42.1781 54 -43.9482 55 -41.8349
56 -41.7312 57 -41.8378 58 -42.2448 59 -42.2139 60 -42.2013
61 -45.4038 62 -45.0862 63 -40.2672 64 -40.2470 65 -40.2447
66 -40.1969 67 -40.2229 68 -40.2209 69 -43.5341 70 -43.4936
71 -43.2888 72 -43.3086
E-fermi : -5.0884 XC(G=0): -1.0243 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6346 2.00000
2 -24.9810 2.00000
3 -24.6035 2.00000
4 -24.3907 2.00000
5 -24.0887 2.00000
6 -23.8818 2.00000
7 -23.7999 2.00000
8 -23.3421 2.00000
9 -20.9706 2.00000
10 -20.7324 2.00000
11 -20.4119 2.00000
12 -20.2386 2.00000
13 -19.9768 2.00000
14 -19.4264 2.00000
15 -17.7604 2.00000
16 -17.2665 2.00000
17 -16.8784 2.00000
18 -16.6962 2.00000
19 -16.1773 2.00000
20 -15.8628 2.00000
21 -14.3958 2.00000
22 -13.9416 2.00000
23 -13.3718 2.00000
24 -13.2588 2.00000
25 -13.1432 2.00000
26 -12.8532 2.00000
27 -12.7183 2.00000
28 -12.6757 2.00000
29 -12.3300 2.00000
30 -12.0622 2.00000
31 -11.9372 2.00000
32 -11.7870 2.00000
33 -11.7156 2.00000
34 -11.4140 2.00000
35 -11.3205 2.00000
36 -11.2272 2.00000
37 -11.0540 2.00000
38 -10.7384 2.00000
39 -10.5323 2.00000
40 -10.3021 2.00000
41 -10.2970 2.00000
42 -10.1891 2.00000
43 -10.0182 2.00000
44 -9.9524 2.00000
45 -9.8275 2.00000
46 -9.7112 2.00000
47 -9.6915 2.00000
48 -9.5935 2.00000
49 -9.5277 2.00000
50 -9.4660 2.00000
51 -9.2892 2.00000
52 -9.2813 2.00000
53 -9.1331 2.00000
54 -9.0347 2.00000
55 -8.9513 2.00000
56 -8.9264 2.00000
57 -8.8652 2.00000
58 -8.8154 2.00000
59 -8.6363 2.00000
60 -8.5545 2.00000
61 -8.5306 2.00000
62 -8.4430 2.00000
63 -8.4134 2.00000
64 -8.3709 2.00000
65 -8.3066 2.00000
66 -8.1416 2.00000
67 -7.9416 2.00000
68 -7.9078 2.00000
69 -7.7439 2.00000
70 -7.6876 2.00000
71 -7.6253 2.00000
72 -7.5682 2.00000
73 -7.3810 2.00000
74 -7.3379 2.00000
75 -7.2887 2.00000
76 -7.2695 2.00000
77 -7.1155 2.00000
78 -7.0683 2.00000
79 -6.8838 2.00000
80 -6.8424 2.00000
81 -6.6305 2.00000
82 -6.4999 2.00000
83 -6.4789 2.00000
84 -6.4512 2.00000
85 -6.4015 2.00000
86 -6.2316 2.00000
87 -5.9817 2.00000
88 -5.9277 2.00000
89 -5.7229 2.00007
90 -5.6351 2.00077
91 -5.3054 2.06368
92 -5.2331 1.93549
93 -1.1763 -0.00000
94 -0.7217 -0.00000
95 -0.4767 -0.00000
96 -0.4365 -0.00000
97 -0.2783 -0.00000
98 -0.2326 -0.00000
99 -0.0756 -0.00000
100 0.0280 -0.00000
101 0.0559 -0.00000
102 0.0661 -0.00000
103 0.1308 -0.00000
104 0.2427 0.00000
105 0.3039 0.00000
106 0.3321 0.00000
107 0.3888 0.00000
108 0.4615 0.00000
109 0.4966 0.00000
110 0.5322 0.00000
111 0.5601 0.00000
112 0.6162 0.00000
113 0.6383 0.00000
114 0.6987 0.00000
115 0.7108 0.00000
116 0.7372 0.00000
117 0.7685 0.00000
118 0.8178 0.00000
119 0.8437 0.00000
120 0.8680 0.00000
121 0.8846 0.00000
122 0.9114 0.00000
123 0.9619 0.00000
124 0.9635 0.00000
125 0.9787 0.00000
126 1.0258 0.00000
127 1.0445 0.00000
128 1.0725 0.00000
129 1.0976 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
10.149 13.495 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.495 17.943 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.289 -0.002 0.001 8.393 0.004 -0.002
-0.003 -0.004 -0.002 -4.285 -0.002 0.004 8.385 0.003
-0.002 -0.002 0.001 -0.002 -4.283 -0.002 0.003 8.381
-0.002 -0.002 8.393 0.004 -0.002 -18.557 -0.008 0.004
0.009 0.012 0.004 8.385 0.003 -0.008 -18.542 -0.007
0.005 0.007 -0.002 0.003 8.381 0.004 -0.007 -18.535
total augmentation occupancy for first ion, spin component: 1
7.307 -3.103 0.052 -0.172 -0.100 0.007 -0.026 -0.016
-3.103 1.344 -0.038 0.137 0.081 -0.004 0.015 0.009
0.052 -0.038 1.592 -0.001 -0.001 0.139 0.005 -0.003
-0.172 0.137 -0.001 1.595 -0.008 0.005 0.129 0.003
-0.100 0.081 -0.001 -0.008 1.610 -0.003 0.003 0.126
0.007 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.016 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4447.52502 6104.37376 6137.18854 1454.28200 996.02754 -2204.96574
Hartree 6198.96813 8152.60820 8679.90941 1200.62370 825.71769 -2024.64224
E(xc) -723.45744 -724.19297 -725.52260 0.72991 0.39306 -0.19572
Local -12582.08178-16233.51282-16852.05016 -2631.43099 -1794.50115 4234.69323
n-local -67.18794 -61.79847 -66.71440 0.68469 0.32644 0.39969
augment 8.42137 9.68180 13.56699 -1.24435 -1.10042 -0.13347
Kinetic 2699.64428 2729.51344 2789.13168 -20.67591 -26.91523 -5.31244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4056155 -10.5643124 -11.7278000 2.9690585 -0.0520676 -0.1566905
in kB -0.9623061 -1.8806558 -2.0877795 0.5285509 -0.0092691 -0.0278940
external PRESSURE = -1.6435804 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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-.839E+02 -.968E+02 -.176E+02 0.886E+02 0.103E+03 0.205E+02 -.469E+01 -.618E+01 -.297E+01 -.388E-04 -.538E-04 -.215E-04
0.364E+02 0.111E+02 0.458E+02 -.393E+02 -.111E+02 -.467E+02 0.295E+01 0.392E-01 0.903E+00 -.906E-05 0.894E-06 -.171E-04
-.319E+02 -.371E+01 0.644E+02 0.337E+02 0.438E+01 -.669E+02 -.181E+01 -.668E+00 0.242E+01 -.686E-05 0.680E-05 -.197E-04
-.121E+02 0.536E+02 -.350E+02 0.133E+02 -.557E+02 0.369E+02 -.118E+01 0.211E+01 -.191E+01 -.752E-05 -.137E-05 0.185E-04
0.360E+02 0.183E+02 -.235E+02 -.383E+02 -.167E+02 0.248E+02 0.232E+01 -.157E+01 -.138E+01 -.102E-04 -.134E-04 0.111E-04
-.374E+02 0.245E+02 -.495E+02 0.380E+02 -.243E+02 0.525E+02 -.569E+00 -.219E+00 -.301E+01 0.490E-05 -.828E-05 0.180E-04
-.323E+02 0.597E+02 0.873E+01 0.326E+02 -.626E+02 -.958E+01 -.271E+00 0.294E+01 0.845E+00 -.796E-05 0.413E-05 0.429E-05
-.758E+02 -.477E+02 -.250E+02 0.787E+02 0.535E+02 0.283E+02 -.291E+01 -.576E+01 -.327E+01 -.478E-06 -.127E-04 0.414E-06
-.477E+02 0.631E+01 0.875E+02 0.484E+02 -.594E+01 -.947E+02 -.688E+00 -.368E+00 0.719E+01 -.464E-05 0.838E-06 0.119E-04
0.606E+02 -.501E+01 0.607E+02 -.654E+02 0.823E+01 -.650E+02 0.478E+01 -.323E+01 0.429E+01 -.134E-05 0.241E-05 -.716E-05
-.306E+02 0.775E+02 0.505E+02 0.342E+02 -.825E+02 -.540E+02 -.363E+01 0.508E+01 0.354E+01 0.423E-05 -.412E-05 -.154E-04
-----------------------------------------------------------------------------------------------
-.102E+03 -.548E+02 0.732E+01 0.639E-13 0.213E-12 0.298E-12 0.103E+03 0.547E+02 -.731E+01 0.227E-03 -.453E-03 -.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.14491 11.61743 6.17015 -0.141266 0.094454 -0.014256
11.01521 9.37817 8.34993 0.021091 0.007742 0.020889
13.80549 10.13940 5.88962 0.562067 -0.407953 0.063284
18.61780 12.24603 5.27139 0.201346 0.004435 -0.032622
17.62299 10.34586 7.56515 0.047771 -0.002777 -0.018571
18.95183 14.34958 7.58217 -0.005585 -0.010984 -0.001168
10.45018 11.08328 7.82731 -0.140029 -0.061354 -0.039054
12.99134 11.80039 6.10363 -0.220393 -0.026004 0.112031
7.28887 11.13807 8.34216 -0.103496 -0.115010 0.053701
6.02282 9.40931 10.46837 -0.024073 0.045906 -0.070544
6.71301 8.22137 7.72918 -0.013792 0.066725 -0.005649
17.37782 10.99351 5.83880 -0.544224 0.361344 -0.050696
18.41347 14.00540 5.82455 0.156366 0.125590 0.007618
17.11547 8.49305 3.73836 -0.053766 0.004458 -0.048482
16.18130 5.80330 4.73504 -0.017867 0.035975 0.075753
19.12766 6.42282 4.76062 -0.009147 -0.019243 0.018818
10.84194 12.21684 8.96837 0.018931 0.041500 0.046812
8.79895 11.04589 7.72494 0.108251 0.015059 -0.023286
13.37861 12.52983 7.57646 0.059538 -0.096875 0.050115
13.36205 12.86609 4.87657 0.090764 -0.034411 -0.094900
15.96713 11.85802 5.75208 -0.265841 0.249731 0.044361
17.30900 9.70487 4.82783 0.084291 0.161053 0.106893
16.76416 14.31731 5.65121 0.120521 0.112720 -0.003282
19.24024 14.99605 4.77612 -0.021301 0.026453 0.013942
6.69595 9.57507 8.85586 0.019503 0.039181 -0.003602
6.53050 8.64618 6.07265 0.010354 -0.032549 0.001450
4.50915 10.19029 10.77016 0.002145 0.002493 0.023230
17.48963 6.93002 4.38249 0.022940 0.011863 0.003496
20.35958 7.34630 3.99339 -0.015104 0.017689 -0.007740
15.46411 4.94085 3.43070 0.009708 -0.009251 -0.065240
10.84833 10.90086 5.38598 -0.016017 -0.009898 0.004588
10.67697 12.58446 5.91409 -0.011263 -0.011270 0.016069
11.73775 12.58465 8.82399 0.008493 0.001915 -0.007860
10.75611 8.60692 7.61015 -0.016830 -0.010957 -0.024463
10.54396 9.10196 9.30509 -0.018554 0.003422 0.009626
12.10502 9.35320 8.49780 0.002191 0.001558 0.010727
14.88664 10.30479 5.84504 -0.391373 -0.095347 0.052210
13.58654 9.68708 4.90685 -0.411163 -0.188263 0.282775
13.67529 9.44168 6.74032 -0.455824 0.031214 -0.405408
14.30256 12.81049 7.68830 -0.055958 -0.105765 -0.010743
14.30767 12.89650 4.64304 -0.234270 -0.152664 -0.113967
7.23506 12.02171 9.54661 0.008975 0.016135 -0.002845
6.42011 11.70033 7.26841 0.009341 0.011440 -0.005223
5.82154 7.94765 10.68195 0.008555 -0.004287 0.005700
6.96925 9.99358 11.45814 0.006978 0.003461 0.014686
8.01154 7.49071 7.81708 0.003454 -0.010869 -0.009435
5.58537 7.32866 8.12818 -0.003025 -0.002339 0.002906
7.34073 8.93864 5.53222 -0.005911 0.007628 0.008645
5.69050 9.11387 5.74044 0.011834 0.004084 0.006094
4.48640 11.18300 10.99473 0.005556 -0.025867 -0.013213
3.66824 9.91528 10.26600 0.033056 0.010219 0.012683
19.60453 11.87794 5.55264 0.559798 0.077084 -0.063462
18.55742 12.25319 4.17035 0.108190 -0.001980 -0.062845
15.96233 12.84668 5.68529 0.693804 -0.258268 0.061516
18.58137 9.81492 7.60710 0.130064 -0.119491 0.153047
16.83116 9.64012 7.86199 0.024825 0.046971 -0.089794
17.64365 11.16024 8.30417 0.026856 0.005871 0.005529
18.79474 15.40493 7.85448 -0.004923 0.004781 0.000479
20.01958 14.12101 7.72180 -0.000711 -0.001243 0.000488
18.38349 13.73800 8.29844 -0.005822 -0.003096 0.012925
16.44890 15.23115 5.60637 -0.000837 0.144819 -0.017949
19.77811 15.70996 5.15142 -0.010214 0.002709 -0.010753
15.68470 8.45306 3.30573 0.039459 0.007796 0.022842
17.99194 8.81304 2.57579 0.004023 -0.003130 -0.002594
16.78126 4.78887 5.65218 -0.005904 0.001303 -0.005277
15.07760 6.56519 5.38407 0.008198 -0.007768 -0.012537
19.40613 6.54434 6.22380 -0.004875 0.007477 -0.009134
19.24177 4.99414 4.33896 0.001564 0.012308 -0.002410
20.75751 8.16239 4.44832 0.014374 0.000303 -0.002112
20.44828 7.40562 2.98270 0.002088 0.003415 -0.001636
14.79893 5.40570 2.81641 -0.006893 -0.010684 0.012506
15.98752 4.23164 2.92157 -0.011016 0.009313 0.014318
-----------------------------------------------------------------------------------
total drift: 0.021879 -0.051110 0.014834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9980731855 eV
energy without entropy= -383.0236575421 energy(sigma->0) = -383.00660130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.497 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.674 1.510 0.017 2.200
4 0.674 1.511 0.014 2.198
5 0.672 1.509 0.017 2.198
6 0.671 1.505 0.017 2.194
7 0.667 0.958 0.332 1.957
8 0.673 0.959 0.314 1.946
9 0.673 0.965 0.276 1.914
10 0.678 0.980 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.969 0.346 1.980
13 0.672 0.958 0.315 1.944
14 0.671 0.964 0.277 1.913
15 0.678 0.982 0.236 1.897
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 1.244 2.944 0.010 4.197
20 1.247 2.939 0.011 4.196
21 1.241 2.974 0.009 4.224
22 1.230 2.989 0.004 4.222
23 1.240 2.962 0.009 4.211
24 1.245 2.945 0.010 4.200
25 0.975 2.188 0.006 3.169
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.960 2.243 0.014 3.216
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.003 0.000 0.166
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 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 0.153
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 0.162 0.002 0.000 0.165
53 0.158 0.002 0.000 0.160
54 0.143 0.006 0.000 0.150
55 0.163 0.002 0.000 0.165
56 0.160 0.002 0.000 0.162
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.85 3.04 91.98
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 315.292
User time (sec): 310.346
System time (sec): 4.946
Elapsed time (sec): 315.368
Maximum memory used (kb): 2905472.
Average memory used (kb): N/A
Minor page faults: 252395
Major page faults: 0
Voluntary context switches: 3903