iterations/neb0_image04_iter10_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:50:01
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.01
72 0.709 0.658 0.607- 30 1.01
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)
0.354807810 0.545426320 0.422460870
0.367398470 0.436463070 0.568892440
0.458976610 0.530211900 0.411909490
0.587178650 0.337265310 0.309432290
0.523262260 0.379242640 0.463103260
0.510333290 0.237553730 0.267921370
0.335724600 0.512412330 0.533466710
0.409977430 0.587675580 0.418227280
0.230509720 0.495990470 0.556133420
0.174833320 0.413003390 0.679462110
0.226445910 0.347263830 0.523600540
0.582419120 0.370720170 0.426461900
0.571223080 0.248203450 0.291549510
0.648761510 0.490646320 0.460071930
0.639733540 0.599424210 0.597513950
0.609326470 0.625398790 0.408233940
0.339030650 0.572639610 0.608726590
0.282798900 0.490363270 0.525536920
0.411649060 0.631946080 0.513358230
0.410332840 0.638555970 0.330453120
0.611082830 0.321705410 0.494472380
0.605009210 0.445799430 0.431397010
0.586491020 0.209501030 0.385782730
0.600902620 0.211234920 0.211624920
0.210862820 0.417300250 0.587590700
0.227680240 0.359612510 0.409990840
0.127300370 0.461302110 0.672299130
0.633221760 0.571686200 0.487108060
0.620395640 0.606222290 0.298431460
0.692584140 0.619220130 0.633836800
0.354352770 0.505006550 0.372407980
0.329873290 0.582560250 0.400435660
0.362791040 0.604839910 0.595684310
0.364066470 0.395457330 0.520402930
0.354723580 0.418391920 0.633389670
0.403118560 0.447436590 0.577168620
0.490843260 0.557639700 0.411248130
0.457603930 0.499471060 0.351049810
0.459943010 0.496084230 0.469316020
0.436879430 0.661303580 0.523604420
0.438705810 0.647271290 0.301704850
0.224736060 0.541696760 0.634127590
0.205002410 0.522612270 0.478429690
0.161957390 0.341293280 0.687592430
0.197874050 0.437349640 0.761337280
0.272375710 0.325635600 0.548529080
0.193323270 0.293905890 0.543941810
0.254104520 0.383682390 0.382106050
0.199207380 0.370365280 0.376045640
0.127133930 0.508910390 0.696020950
0.104648510 0.455369510 0.622494960
0.567747940 0.369014960 0.263466680
0.622508270 0.342386560 0.289843290
0.609475950 0.274595530 0.476948540
0.504221200 0.412111070 0.418521150
0.521930670 0.400924490 0.530467000
0.506374110 0.330475160 0.465447800
0.500998390 0.184443490 0.263268460
0.501064850 0.261695410 0.204548350
0.489900880 0.260427390 0.320661940
0.589198360 0.161163260 0.383537350
0.587723830 0.207155330 0.152900310
0.670780730 0.461893960 0.540762620
0.680468700 0.490275210 0.383441110
0.612208750 0.661507440 0.604162940
0.623366520 0.546413430 0.659240900
0.559584980 0.624588980 0.415751860
0.626326370 0.694256550 0.426185920
0.604051280 0.567592010 0.268395710
0.652117600 0.609674840 0.274152100
0.713831400 0.582068710 0.651625970
0.709432930 0.658188430 0.606668580
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)
0.35480781 0.54542632 0.42246087
0.36739847 0.43646307 0.56889244
0.45897661 0.53021190 0.41190949
0.58717865 0.33726531 0.30943229
0.52326226 0.37924264 0.46310326
0.51033329 0.23755373 0.26792137
0.33572460 0.51241233 0.53346671
0.40997743 0.58767558 0.41822728
0.23050972 0.49599047 0.55613342
0.17483332 0.41300339 0.67946211
0.22644591 0.34726383 0.52360054
0.58241912 0.37072017 0.42646190
0.57122308 0.24820345 0.29154951
0.64876151 0.49064632 0.46007193
0.63973354 0.59942421 0.59751395
0.60932647 0.62539879 0.40823394
0.33903065 0.57263961 0.60872659
0.28279890 0.49036327 0.52553692
0.41164906 0.63194608 0.51335823
0.41033284 0.63855597 0.33045312
0.61108283 0.32170541 0.49447238
0.60500921 0.44579943 0.43139701
0.58649102 0.20950103 0.38578273
0.60090262 0.21123492 0.21162492
0.21086282 0.41730025 0.58759070
0.22768024 0.35961251 0.40999084
0.12730037 0.46130211 0.67229913
0.63322176 0.57168620 0.48710806
0.62039564 0.60622229 0.29843146
0.69258414 0.61922013 0.63383680
0.35435277 0.50500655 0.37240798
0.32987329 0.58256025 0.40043566
0.36279104 0.60483991 0.59568431
0.36406647 0.39545733 0.52040293
0.35472358 0.41839192 0.63338967
0.40311856 0.44743659 0.57716862
0.49084326 0.55763970 0.41124813
0.45760393 0.49947106 0.35104981
0.45994301 0.49608423 0.46931602
0.43687943 0.66130358 0.52360442
0.43870581 0.64727129 0.30170485
0.22473606 0.54169676 0.63412759
0.20500241 0.52261227 0.47842969
0.16195739 0.34129328 0.68759243
0.19787405 0.43734964 0.76133728
0.27237571 0.32563560 0.54852908
0.19332327 0.29390589 0.54394181
0.25410452 0.38368239 0.38210605
0.19920738 0.37036528 0.37604564
0.12713393 0.50891039 0.69602095
0.10464851 0.45536951 0.62249496
0.56774794 0.36901496 0.26346668
0.62250827 0.34238656 0.28984329
0.60947595 0.27459553 0.47694854
0.50422120 0.41211107 0.41852115
0.52193067 0.40092449 0.53046700
0.50637411 0.33047516 0.46544780
0.50099839 0.18444349 0.26326846
0.50106485 0.26169541 0.20454835
0.48990088 0.26042739 0.32066194
0.58919836 0.16116326 0.38353735
0.58772383 0.20715533 0.15290031
0.67078073 0.46189396 0.54076262
0.68046870 0.49027521 0.38344111
0.61220875 0.66150744 0.60416294
0.62336652 0.54641343 0.65924090
0.55958498 0.62458898 0.41575186
0.62632637 0.69425655 0.42618592
0.60405128 0.56759201 0.26839571
0.65211760 0.60967484 0.27415210
0.71383140 0.58206871 0.65162597
0.70943293 0.65818843 0.60666858
position of ions in cartesian coordinates (Angst):
10.64423430 10.90852640 6.33691305
11.02195410 8.72926140 8.53338660
13.76929830 10.60423800 6.17864235
17.61535950 6.74530620 4.64148435
15.69786780 7.58485280 6.94654890
15.30999870 4.75107460 4.01882055
10.07173800 10.24824660 8.00200065
12.29932290 11.75351160 6.27340920
6.91529160 9.91980940 8.34200130
5.24499960 8.26006780 10.19193165
6.79337730 6.94527660 7.85400810
17.47257360 7.41440340 6.39692850
17.13669240 4.96406900 4.37324265
19.46284530 9.81292640 6.90107895
19.19200620 11.98848420 8.96270925
18.27979410 12.50797580 6.12350910
10.17091950 11.45279220 9.13089885
8.48396700 9.80726540 7.88305380
12.34947180 12.63892160 7.70037345
12.30998520 12.77111940 4.95679680
18.33248490 6.43410820 7.41708570
18.15027630 8.91598860 6.47095515
17.59473060 4.19002060 5.78674095
18.02707860 4.22469840 3.17437380
6.32588460 8.34600500 8.81386050
6.83040720 7.19225020 6.14986260
3.81901110 9.22604220 10.08448695
18.99665280 11.43372400 7.30662090
18.61186920 12.12444580 4.47647190
20.77752420 12.38440260 9.50755200
10.63058310 10.10013100 5.58611970
9.89619870 11.65120500 6.00653490
10.88373120 12.09679820 8.93526465
10.92199410 7.90914660 7.80604395
10.64170740 8.36783840 9.50084505
12.09355680 8.94873180 8.65752930
14.72529780 11.15279400 6.16872195
13.72811790 9.98942120 5.26574715
13.79829030 9.92168460 7.03974030
13.10638290 13.22607160 7.85406630
13.16117430 12.94542580 4.52557275
6.74208180 10.83393520 9.51191385
6.15007230 10.45224540 7.17644535
4.85872170 6.82586560 10.31388645
5.93622150 8.74699280 11.42005920
8.17127130 6.51271200 8.22793620
5.79969810 5.87811780 8.15912715
7.62313560 7.67364780 5.73159075
5.97622140 7.40730560 5.64068460
3.81401790 10.17820780 10.44031425
3.13945530 9.10739020 9.33742440
17.03243820 7.38029920 3.95200020
18.67524810 6.84773120 4.34764935
18.28427850 5.49191060 7.15422810
15.12663600 8.24222140 6.27781725
15.65792010 8.01848980 7.95700500
15.19122330 6.60950320 6.98171700
15.02995170 3.68886980 3.94902690
15.03194550 5.23390820 3.06822525
14.69702640 5.20854780 4.80992910
17.67595080 3.22326520 5.75306025
17.63171490 4.14310660 2.29350465
20.12342190 9.23787920 8.11143930
20.41406100 9.80550420 5.75161665
18.36626250 13.23014880 9.06244410
18.70099560 10.92826860 9.88861350
16.78754940 12.49177960 6.23627790
18.78979110 13.88513100 6.39278880
18.12153840 11.35184020 4.02593565
19.56352800 12.19349680 4.11228150
21.41494200 11.64137420 9.77438955
21.28298790 13.16376860 9.10002870
--------------------------------------------------------------------------------------------------------
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 1508443. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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 2376
Maximum index for augmentation-charges 4251 (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) : 0.1619054E+04 (-0.4228110E+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 = 14855.00897168
-Hartree energ DENC = -20372.87783055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76673968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01811996
eigenvalues EBANDS = -932.67602165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.05369139 eV
energy without entropy = 1619.07181135 energy(sigma->0) = 1619.05973138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320990E+04 (-0.1241991E+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 = 14855.00897168
-Hartree energ DENC = -20372.87783055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76673968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04805007
eigenvalues EBANDS = -2253.73187151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.06401156 eV
energy without entropy = 298.01596149 energy(sigma->0) = 298.04799487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521905E+03 (-0.6486273E+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 = 14855.00897168
-Hartree energ DENC = -20372.87783055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76673968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01903934
eigenvalues EBANDS = -2905.89334564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.12647329 eV
energy without entropy = -354.14551263 energy(sigma->0) = -354.13281974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7913995E+02 (-0.7879960E+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 = 14855.00897168
-Hartree energ DENC = -20372.87783055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76673968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036805
eigenvalues EBANDS = -2985.04462537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26642432 eV
energy without entropy = -433.29679237 energy(sigma->0) = -433.27654700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845149E+01 (-0.1842880E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2946475 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -20372.87783055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76673968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056721
eigenvalues EBANDS = -2986.88997388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11157368 eV
energy without entropy = -435.14214088 energy(sigma->0) = -435.12176274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4604100E+02 (-0.1504931E+02)
number of electron 184.0000005 magnetization
augmentation part 6.3962512 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -20799.66771368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12073378
PAW double counting = 10130.16253927 -9984.67915461
entropy T*S EENTRO = 0.04382042
eigenvalues EBANDS = -2534.30147836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07057591 eV
energy without entropy = -389.11439633 energy(sigma->0) = -389.08518271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502181E+01 (-0.1240649E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1025369 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -20939.53819475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31591796
PAW double counting = 15036.11386761 -14891.35054125
entropy T*S EENTRO = 0.04533543
eigenvalues EBANDS = -2398.40545753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56839525 eV
energy without entropy = -385.61373068 energy(sigma->0) = -385.58350706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432067E+01 (-0.2620005E+00)
number of electron 184.0000004 magnetization
augmentation part 6.1984991 magnetization
Broyden mixing:
rms(total) = 0.42913E+00 rms(broyden)= 0.42906E+00
rms(prec ) = 0.44757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2635 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21010.08444181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31015687
PAW double counting = 17270.77743836 -17126.22604379
entropy T*S EENTRO = 0.01819664
eigenvalues EBANDS = -2330.18231223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13632867 eV
energy without entropy = -384.15452531 energy(sigma->0) = -384.14239422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5755380E+00 (-0.6138546E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1695313 magnetization
Broyden mixing:
rms(total) = 0.10246E+00 rms(broyden)= 0.10237E+00
rms(prec ) = 0.12195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
2.2703 1.0400 1.0400 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21090.10159755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47742941
PAW double counting = 18939.36055542 -18795.10996875
entropy T*S EENTRO = 0.03665495
eigenvalues EBANDS = -2253.47454143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56079068 eV
energy without entropy = -383.59744562 energy(sigma->0) = -383.57300899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4400683E-01 (-0.3898684E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1556226 magnetization
Broyden mixing:
rms(total) = 0.11623E+00 rms(broyden)= 0.11595E+00
rms(prec ) = 0.13360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.2727 1.2952 1.0123 1.0123 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21113.05530928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10700794
PAW double counting = 19014.48394028 -18870.18380365
entropy T*S EENTRO = 0.03902283
eigenvalues EBANDS = -2231.15831926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51678385 eV
energy without entropy = -383.55580668 energy(sigma->0) = -383.52979146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2388206E-01 (-0.1801569E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1553162 magnetization
Broyden mixing:
rms(total) = 0.74276E-01 rms(broyden)= 0.73979E-01
rms(prec ) = 0.87931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.2724 1.3143 0.9674 0.9674 0.7815 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21116.74364332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17936590
PAW double counting = 19016.84913805 -18872.53265124
entropy T*S EENTRO = 0.04300701
eigenvalues EBANDS = -2227.53879547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49290179 eV
energy without entropy = -383.53590880 energy(sigma->0) = -383.50723746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9155873E-02 (-0.5579210E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1554007 magnetization
Broyden mixing:
rms(total) = 0.56450E-01 rms(broyden)= 0.56365E-01
rms(prec ) = 0.70879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.1413 2.1413 1.1008 1.1008 0.6921 0.6921 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21124.21766205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32235666
PAW double counting = 19018.08130154 -18873.73548669
entropy T*S EENTRO = 0.04231136
eigenvalues EBANDS = -2220.22724402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48374592 eV
energy without entropy = -383.52605728 energy(sigma->0) = -383.49784971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1470352E-01 (-0.1072533E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1559683 magnetization
Broyden mixing:
rms(total) = 0.59909E-01 rms(broyden)= 0.59678E-01
rms(prec ) = 0.70201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
2.3533 2.3533 1.1238 1.1238 0.8510 0.8510 0.3564 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21142.76784371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63378334
PAW double counting = 18985.88862368 -18841.47283940
entropy T*S EENTRO = 0.04220551
eigenvalues EBANDS = -2202.04364910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46904240 eV
energy without entropy = -383.51124792 energy(sigma->0) = -383.48311091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8010985E-02 (-0.5100603E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1540131 magnetization
Broyden mixing:
rms(total) = 0.22013E-01 rms(broyden)= 0.21800E-01
rms(prec ) = 0.32377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.7026 2.7026 1.0545 1.0545 0.9031 0.9031 0.6580 0.4350 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21153.29439592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83454870
PAW double counting = 18987.79023330 -18843.35601533
entropy T*S EENTRO = 0.04111493
eigenvalues EBANDS = -2191.72719439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46103142 eV
energy without entropy = -383.50214635 energy(sigma->0) = -383.47473639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2131262E-02 (-0.8249914E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1518391 magnetization
Broyden mixing:
rms(total) = 0.19027E-01 rms(broyden)= 0.18995E-01
rms(prec ) = 0.25751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
3.0695 2.5363 1.0523 1.0523 1.1466 1.1466 0.9965 0.4734 0.4734 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21165.05936457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02416218
PAW double counting = 18972.26427974 -18827.80866273
entropy T*S EENTRO = 0.04095310
eigenvalues EBANDS = -2180.17520769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46316268 eV
energy without entropy = -383.50411578 energy(sigma->0) = -383.47681371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1018387E-01 (-0.3913260E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1506248 magnetization
Broyden mixing:
rms(total) = 0.14625E-01 rms(broyden)= 0.14620E-01
rms(prec ) = 0.19804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
3.5777 2.5061 1.4184 1.4184 1.0356 1.0356 1.0347 0.9446 0.4951 0.4951
0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21172.41688887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09544025
PAW double counting = 18959.95673885 -18815.49595937
entropy T*S EENTRO = 0.04036718
eigenvalues EBANDS = -2172.90372187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47334655 eV
energy without entropy = -383.51371373 energy(sigma->0) = -383.48680227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1400999E-01 (-0.3538111E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1498218 magnetization
Broyden mixing:
rms(total) = 0.73482E-02 rms(broyden)= 0.73304E-02
rms(prec ) = 0.10592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
4.5023 2.4978 2.2960 0.9952 0.9952 1.1137 1.0825 1.0825 0.8783 0.4902
0.4902 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21181.62369703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16943646
PAW double counting = 18943.38124677 -18798.91585393
entropy T*S EENTRO = 0.04018923
eigenvalues EBANDS = -2163.78935531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48735654 eV
energy without entropy = -383.52754577 energy(sigma->0) = -383.50075295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8723656E-02 (-0.2295302E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1493857 magnetization
Broyden mixing:
rms(total) = 0.77002E-02 rms(broyden)= 0.76885E-02
rms(prec ) = 0.91580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
4.6898 2.4209 2.4135 1.1155 1.1155 1.1231 1.1231 1.0535 0.8127 0.8127
0.4856 0.4856 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21186.59705894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20182338
PAW double counting = 18938.04170376 -18793.57586029
entropy T*S EENTRO = 0.03976607
eigenvalues EBANDS = -2158.85713145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49608019 eV
energy without entropy = -383.53584626 energy(sigma->0) = -383.50933555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7422040E-02 (-0.7327029E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1494979 magnetization
Broyden mixing:
rms(total) = 0.60094E-02 rms(broyden)= 0.60047E-02
rms(prec ) = 0.71656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
5.3728 2.5433 2.5433 1.4234 1.4234 1.1119 1.1119 1.1178 0.8974 0.8974
0.8297 0.4880 0.4880 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21188.18206940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20012387
PAW double counting = 18941.89538827 -18797.42906750
entropy T*S EENTRO = 0.03982635
eigenvalues EBANDS = -2157.27838109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50350223 eV
energy without entropy = -383.54332858 energy(sigma->0) = -383.51677768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7322604E-02 (-0.4823160E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1495327 magnetization
Broyden mixing:
rms(total) = 0.34601E-02 rms(broyden)= 0.34590E-02
rms(prec ) = 0.42309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
6.6366 2.9166 2.2641 2.0888 1.2315 1.2315 1.1062 1.1062 0.8707 0.8707
0.9271 0.9271 0.4875 0.4875 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21190.05761396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20036041
PAW double counting = 18946.58675920 -18802.11923488
entropy T*S EENTRO = 0.03981132
eigenvalues EBANDS = -2155.41158420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51082484 eV
energy without entropy = -383.55063616 energy(sigma->0) = -383.52409528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4290898E-02 (-0.2079846E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1497483 magnetization
Broyden mixing:
rms(total) = 0.22343E-02 rms(broyden)= 0.22283E-02
rms(prec ) = 0.26689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
6.8765 3.1046 2.3231 2.0751 1.2737 1.2737 1.1811 1.1811 0.9196 0.9196
0.9722 0.9722 0.8482 0.4874 0.4874 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21190.91704040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19353063
PAW double counting = 18946.24136096 -18801.77210210
entropy T*S EENTRO = 0.03982902
eigenvalues EBANDS = -2154.55137112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51511573 eV
energy without entropy = -383.55494476 energy(sigma->0) = -383.52839208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2612359E-02 (-0.1544129E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1495870 magnetization
Broyden mixing:
rms(total) = 0.14870E-02 rms(broyden)= 0.14826E-02
rms(prec ) = 0.18057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
7.3711 3.5431 2.2520 2.2520 1.4508 1.4508 1.1947 1.1947 1.0348 1.0348
0.8827 0.8827 0.9396 0.8448 0.4874 0.4874 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.12226982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19061604
PAW double counting = 18947.60068638 -18803.13176686
entropy T*S EENTRO = 0.03977752
eigenvalues EBANDS = -2154.34544864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51772809 eV
energy without entropy = -383.55750561 energy(sigma->0) = -383.53098727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1807171E-02 (-0.8016173E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1494230 magnetization
Broyden mixing:
rms(total) = 0.86769E-03 rms(broyden)= 0.86724E-03
rms(prec ) = 0.10797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
7.7348 3.9193 2.3025 2.3025 1.4027 1.4027 1.2912 1.2912 0.9146 0.9146
1.0513 1.0513 0.9295 0.9295 0.8701 0.4874 0.4874 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.28411216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18752135
PAW double counting = 18948.10394644 -18803.63516262
entropy T*S EENTRO = 0.03977651
eigenvalues EBANDS = -2154.18218207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51953526 eV
energy without entropy = -383.55931178 energy(sigma->0) = -383.53279410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9221738E-03 (-0.3798506E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1494521 magnetization
Broyden mixing:
rms(total) = 0.71013E-03 rms(broyden)= 0.70959E-03
rms(prec ) = 0.84292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
8.0969 4.3529 2.4106 2.4106 1.7526 1.4452 1.4452 1.2241 1.2241 1.0407
1.0407 0.8848 0.8848 0.9391 0.9391 0.8431 0.4874 0.4874 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31339699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18523276
PAW double counting = 18948.20912676 -18803.74022071
entropy T*S EENTRO = 0.03974790
eigenvalues EBANDS = -2154.15162444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52045744 eV
energy without entropy = -383.56020534 energy(sigma->0) = -383.53370674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5609418E-03 (-0.2592313E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1494997 magnetization
Broyden mixing:
rms(total) = 0.46409E-03 rms(broyden)= 0.46231E-03
rms(prec ) = 0.54363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
8.4780 4.8627 2.6233 2.6233 1.4628 1.4628 1.4877 1.4877 0.9101 0.9101
1.0288 1.0288 1.1303 1.1303 1.0923 0.3227 0.4874 0.4874 0.8296 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31172647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18415144
PAW double counting = 18948.36597581 -18803.89701934
entropy T*S EENTRO = 0.03976772
eigenvalues EBANDS = -2154.15284483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52101838 eV
energy without entropy = -383.56078610 energy(sigma->0) = -383.53427429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2388594E-03 (-0.9942114E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1494853 magnetization
Broyden mixing:
rms(total) = 0.43508E-03 rms(broyden)= 0.43494E-03
rms(prec ) = 0.48209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
8.5909 5.2521 2.8926 2.5946 2.1066 1.5477 1.5477 1.2838 1.1801 1.1801
1.0754 1.0754 0.8933 0.8933 0.3227 0.4874 0.4874 0.9761 0.9761 0.8908
0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31887323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18391019
PAW double counting = 18948.18226604 -18803.71334009
entropy T*S EENTRO = 0.03976713
eigenvalues EBANDS = -2154.14566455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52125724 eV
energy without entropy = -383.56102437 energy(sigma->0) = -383.53451295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1140735E-03 (-0.6384441E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1494431 magnetization
Broyden mixing:
rms(total) = 0.20620E-03 rms(broyden)= 0.20561E-03
rms(prec ) = 0.24343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
8.5972 5.4354 2.8413 2.6055 1.7547 1.7547 1.5429 1.5429 1.0672 1.0672
1.1925 1.0990 1.0990 0.9012 0.9012 0.3227 0.4874 0.4874 0.9645 0.8885
0.8885 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31921050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18404853
PAW double counting = 18947.92939820 -18803.46060124
entropy T*S EENTRO = 0.03975393
eigenvalues EBANDS = -2154.14543751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52137131 eV
energy without entropy = -383.56112524 energy(sigma->0) = -383.53462262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3483315E-04 (-0.1885126E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1494415 magnetization
Broyden mixing:
rms(total) = 0.19078E-03 rms(broyden)= 0.19068E-03
rms(prec ) = 0.21819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
8.6798 5.5461 2.9994 2.4763 2.1063 2.1063 1.4454 1.4454 1.2014 1.2014
1.2798 0.3227 0.8938 0.8938 0.4874 0.4874 1.0619 1.0619 1.0027 1.0027
0.8882 0.8882 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31880573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18396810
PAW double counting = 18947.91076466 -18803.44196956
entropy T*S EENTRO = 0.03974937
eigenvalues EBANDS = -2154.14579027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52140615 eV
energy without entropy = -383.56115552 energy(sigma->0) = -383.53465594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4574261E-04 (-0.1609686E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1494486 magnetization
Broyden mixing:
rms(total) = 0.12011E-03 rms(broyden)= 0.11969E-03
rms(prec ) = 0.13969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
8.8516 5.7787 3.4811 2.4735 2.4735 1.8318 1.5173 1.5173 1.5155 1.5155
1.1042 1.1042 0.8975 0.8975 1.0729 1.0729 0.3227 0.4874 0.4874 0.9831
0.9831 0.9435 0.8452 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.32225828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18404418
PAW double counting = 18947.81222347 -18803.34343497
entropy T*S EENTRO = 0.03974767
eigenvalues EBANDS = -2154.14245124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52145189 eV
energy without entropy = -383.56119956 energy(sigma->0) = -383.53470111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3221816E-04 (-0.1810454E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1494698 magnetization
Broyden mixing:
rms(total) = 0.14392E-03 rms(broyden)= 0.14383E-03
rms(prec ) = 0.15416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
8.9132 5.9261 3.7568 2.4215 2.4215 1.7889 1.7889 1.3379 1.3379 1.2933
1.2933 1.4123 0.3227 0.8956 0.8956 0.4874 0.4874 1.0125 1.0125 1.0326
1.0326 0.9692 0.9692 0.8855 0.8032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31983311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18393674
PAW double counting = 18947.64539356 -18803.17657592
entropy T*S EENTRO = 0.03974207
eigenvalues EBANDS = -2154.14482472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52148411 eV
energy without entropy = -383.56122618 energy(sigma->0) = -383.53473146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6164859E-05 (-0.5586571E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1494698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.00897168
-Hartree energ DENC = -21191.31970982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18406867
PAW double counting = 18947.70130077 -18803.23248533
entropy T*S EENTRO = 0.03974031
eigenvalues EBANDS = -2154.14508213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52149027 eV
energy without entropy = -383.56123058 energy(sigma->0) = -383.53473704
--------------------------------------------------------------------------------------------------------
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 -57.6057 2 -57.5266 3 -57.9090 4 -57.7064 5 -57.6108
6 -58.0348 7 -93.1763 8 -93.4649 9 -93.2827 10 -93.0035
11 -92.9565 12 -93.2409 13 -93.6013 14 -93.2945 15 -93.0321
16 -93.1727 17 -79.4803 18 -79.9177 19 -80.4048 20 -80.1557
21 -79.5606 22 -79.9281 23 -80.5162 24 -80.2915 25 -72.1669
26 -72.3489 27 -72.4941 28 -72.1555 29 -72.6445 30 -72.3836
31 -41.7116 32 -41.6334 33 -43.5338 34 -41.3374 35 -41.2838
36 -41.3677 37 -41.7119 38 -41.7558 39 -41.6921 40 -44.7555
41 -44.5755 42 -40.0389 43 -39.9396 44 -40.0061 45 -40.0043
46 -39.9131 47 -39.9962 48 -43.0598 49 -43.0769 50 -43.1892
51 -43.2045 52 -41.8341 53 -41.7369 54 -43.6394 55 -41.4717
56 -41.4117 57 -41.4793 58 -41.8177 59 -41.8706 60 -41.8052
61 -44.8262 62 -44.7296 63 -40.0593 64 -40.0228 65 -40.0953
66 -40.0614 67 -40.1392 68 -40.1531 69 -43.3156 70 -43.2831
71 -43.1407 72 -43.1574
E-fermi : -5.3413 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0757 2.00000
2 -24.9180 2.00000
3 -24.5112 2.00000
4 -24.4102 2.00000
5 -24.2649 2.00000
6 -24.2111 2.00000
7 -23.7370 2.00000
8 -23.6879 2.00000
9 -20.8117 2.00000
10 -20.6778 2.00000
11 -20.5609 2.00000
12 -20.4934 2.00000
13 -19.8052 2.00000
14 -19.7257 2.00000
15 -17.3356 2.00000
16 -17.2341 2.00000
17 -16.8526 2.00000
18 -16.7371 2.00000
19 -16.4436 2.00000
20 -16.3460 2.00000
21 -13.7517 2.00000
22 -13.7351 2.00000
23 -13.4696 2.00000
24 -13.3329 2.00000
25 -13.0168 2.00000
26 -12.9676 2.00000
27 -12.5486 2.00000
28 -12.4158 2.00000
29 -12.4123 2.00000
30 -12.3338 2.00000
31 -11.8280 2.00000
32 -11.7597 2.00000
33 -11.6938 2.00000
34 -11.6054 2.00000
35 -11.5502 2.00000
36 -11.4686 2.00000
37 -10.7273 2.00000
38 -10.6327 2.00000
39 -10.3239 2.00000
40 -10.2473 2.00000
41 -10.0535 2.00000
42 -9.9897 2.00000
43 -9.8867 2.00000
44 -9.8157 2.00000
45 -9.8064 2.00000
46 -9.7874 2.00000
47 -9.7165 2.00000
48 -9.6443 2.00000
49 -9.5455 2.00000
50 -9.5016 2.00000
51 -9.3814 2.00000
52 -9.3412 2.00000
53 -9.2673 2.00000
54 -9.1795 2.00000
55 -9.1671 2.00000
56 -9.1079 2.00000
57 -8.8471 2.00000
58 -8.8088 2.00000
59 -8.7581 2.00000
60 -8.7027 2.00000
61 -8.6385 2.00000
62 -8.4851 2.00000
63 -8.3216 2.00000
64 -8.2579 2.00000
65 -8.2292 2.00000
66 -8.1459 2.00000
67 -8.0335 2.00000
68 -8.0158 2.00000
69 -7.8585 2.00000
70 -7.7921 2.00000
71 -7.7427 2.00000
72 -7.5616 2.00000
73 -7.4848 2.00000
74 -7.4016 2.00000
75 -7.3247 2.00000
76 -7.2541 2.00000
77 -7.2106 2.00000
78 -7.1336 2.00000
79 -7.0764 2.00000
80 -7.0181 2.00000
81 -6.8849 2.00000
82 -6.8460 2.00000
83 -6.7310 2.00000
84 -6.6594 2.00000
85 -6.2678 2.00000
86 -6.2556 2.00000
87 -6.0467 2.00001
88 -6.0312 2.00001
89 -5.8196 2.00371
90 -5.5687 2.06824
91 -5.5261 2.03063
92 -5.4752 1.89740
93 -0.9425 -0.00000
94 -0.7235 -0.00000
95 -0.5556 -0.00000
96 -0.4667 -0.00000
97 -0.2907 -0.00000
98 -0.2743 -0.00000
99 -0.1140 -0.00000
100 -0.0426 -0.00000
101 0.0354 0.00000
102 0.1910 0.00000
103 0.2141 0.00000
104 0.2404 0.00000
105 0.2908 0.00000
106 0.3491 0.00000
107 0.4081 0.00000
108 0.4269 0.00000
109 0.4744 0.00000
110 0.4877 0.00000
111 0.5297 0.00000
112 0.5763 0.00000
113 0.6097 0.00000
114 0.6630 0.00000
115 0.7096 0.00000
116 0.7137 0.00000
117 0.7438 0.00000
118 0.7731 0.00000
119 0.8183 0.00000
120 0.8359 0.00000
121 0.8502 0.00000
122 0.8833 0.00000
123 0.9150 0.00000
124 0.9235 0.00000
125 0.9942 0.00000
126 1.0157 0.00000
127 1.0577 0.00000
128 1.0671 0.00000
129 1.0905 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 8.447 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 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.594 -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 3062.14294 5548.59074 6244.26299 1027.96869 1063.73099 -903.08918
Hartree 5138.33997 7572.82364 8480.13950 801.09056 900.29652 -860.97839
E(xc) -724.10152 -723.61539 -724.12615 0.69537 0.40524 0.01052
Local -10181.46914-15083.51274-16729.02599 -1786.65108 -1951.05262 1776.63686
n-local -63.39113 -63.66634 -66.48230 0.31226 0.51481 1.10903
augment 10.06983 9.30382 11.92808 -2.14076 -0.59253 -0.50058
Kinetic 2734.49847 2716.67079 2759.11619 -41.54160 -13.29327 -13.03950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1478284 -10.6427307 -11.4249524 -0.2665615 0.0091359 0.1487584
in kB -1.9845331 -1.8946158 -2.0338666 -0.0474532 0.0016264 0.0264819
external PRESSURE = -1.9710052 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.160E+02 0.301E+02 0.111E+03 -.192E+02 -.310E+02 -.119E+03 0.317E+01 0.822E+00 0.764E+01 -.280E-04 0.221E-04 -.128E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.365E-04 0.331E-04 -.186E-04
-.693E+02 0.206E+01 0.334E+02 0.713E+02 -.208E+01 -.358E+02 -.197E+01 0.188E-01 0.237E+01 -.438E-04 0.427E-04 0.226E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.537E+02 0.267E+02 0.168E+01 -.254E+01 -.272E+00 0.346E-05 -.464E-04 -.518E-04
0.154E+01 0.142E+02 -.519E+02 -.256E+01 -.164E+02 0.538E+02 0.103E+01 0.219E+01 -.194E+01 -.720E-05 0.367E-05 -.510E-04
0.252E+02 -.338E+02 0.137E+01 -.281E+02 0.338E+02 -.113E+01 0.299E+01 0.146E-01 -.235E+00 0.253E-04 -.105E-04 0.268E-05
-.229E+02 -.643E+02 0.707E+00 0.240E+02 0.672E+02 -.175E+00 -.102E+01 -.285E+01 -.538E+00 -.218E-04 -.632E-04 -.119E-05
0.191E+02 0.331E+02 0.657E+02 -.226E+02 -.383E+02 -.689E+02 0.348E+01 0.534E+01 0.321E+01 -.104E-03 -.130E-03 -.661E-04
-.889E+02 -.245E+02 0.531E+02 0.954E+02 0.251E+02 -.557E+02 -.660E+01 -.565E+00 0.259E+01 0.131E-03 0.132E-05 -.360E-04
-.783E+02 0.420E+02 -.380E+02 0.829E+02 -.474E+02 0.401E+02 -.453E+01 0.529E+01 -.202E+01 -.191E-03 0.127E-03 -.982E-04
-.673E+02 -.730E+02 0.139E+02 0.709E+02 0.787E+02 -.167E+02 -.359E+01 -.563E+01 0.282E+01 -.168E-03 -.191E-03 0.373E-04
-----------------------------------------------------------------------------------------------
-.425E+02 0.221E+02 0.926E+02 -.568E-13 -.327E-12 -.924E-13 0.425E+02 -.221E+02 -.926E+02 0.324E-02 -.660E-04 -.623E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64423 10.90853 6.33691 -0.003570 0.000614 -0.004182
11.02195 8.72926 8.53339 0.001349 -0.000869 -0.002242
13.76930 10.60424 6.17864 0.023899 -0.005877 -0.009127
17.61536 6.74531 4.64148 0.006538 0.006739 -0.001168
15.69787 7.58485 6.94655 0.001167 -0.010299 0.004898
15.31000 4.75107 4.01882 -0.002425 0.001712 0.003234
10.07174 10.24825 8.00200 -0.019211 -0.026499 -0.002197
12.29932 11.75351 6.27341 -0.021161 0.015064 -0.005407
6.91529 9.91981 8.34200 -0.047789 0.000276 0.012506
5.24500 8.26007 10.19193 -0.002785 0.000395 -0.010399
6.79338 6.94528 7.85401 -0.000884 0.016618 0.000749
17.47257 7.41440 6.39693 0.025434 -0.034187 0.000220
17.13669 4.96407 4.37324 -0.006019 -0.009841 0.000040
19.46285 9.81293 6.90108 -0.011293 -0.031779 0.019393
19.19201 11.98848 8.96271 0.029099 0.010863 0.049043
18.27979 12.50798 6.12351 -0.015134 0.007198 0.010236
10.17092 11.45279 9.13090 0.006165 0.013266 0.007304
8.48397 9.80727 7.88305 0.078678 0.003216 -0.012452
12.34947 12.63892 7.70037 -0.005103 0.012768 0.014107
12.30999 12.77112 4.95680 -0.000001 0.027755 -0.011126
18.33248 6.43411 7.41709 0.017020 0.007542 -0.002945
18.15028 8.91599 6.47096 0.023933 0.031803 0.004495
17.59473 4.19002 5.78674 0.001675 0.006887 -0.000199
18.02708 4.22470 3.17437 0.009370 0.006338 0.003242
6.32588 8.34600 8.81386 -0.002622 -0.004063 -0.001992
6.83041 7.19225 6.14986 0.004093 -0.009038 0.000606
3.81901 9.22604 10.08449 0.006624 -0.002090 0.008584
18.99665 11.43372 7.30662 -0.009287 0.008326 -0.020633
18.61187 12.12445 4.47647 0.101358 -0.101565 -0.117296
20.77752 12.38440 9.50755 -0.185404 -0.012258 0.022884
10.63058 10.10013 5.58612 0.003793 0.000110 0.000510
9.89620 11.65121 6.00653 -0.010646 0.002527 -0.001882
10.88373 12.09680 8.93526 -0.007849 -0.009104 -0.000529
10.92199 7.90915 7.80604 -0.000258 -0.001015 0.001773
10.64171 8.36784 9.50085 0.000958 0.000189 0.001103
12.09356 8.94873 8.65753 -0.006695 -0.000255 -0.001154
14.72530 11.15279 6.16872 -0.011559 0.017450 -0.001865
13.72812 9.98942 5.26575 -0.016385 0.016396 -0.001876
13.79829 9.92168 7.03974 -0.026979 0.018572 0.011099
13.10638 13.22607 7.85407 -0.001378 0.005435 -0.000543
13.16117 12.94543 4.52557 -0.012919 0.000905 0.007503
6.74208 10.83394 9.51191 0.001943 -0.003428 -0.005577
6.15007 10.45225 7.17645 0.001572 -0.000858 -0.000578
4.85872 6.82587 10.31389 0.003053 0.000491 0.004835
5.93622 8.74699 11.42006 0.003778 0.005717 0.003489
8.17127 6.51271 8.22794 0.002480 -0.003899 -0.001895
5.79970 5.87812 8.15913 -0.008545 -0.009878 0.002133
7.62314 7.67365 5.73159 -0.002479 -0.001490 0.001742
5.97622 7.40731 5.64068 -0.006807 0.002602 -0.003314
3.81402 10.17821 10.44031 0.000704 -0.000259 -0.003165
3.13946 9.10739 9.33742 -0.000269 -0.000042 -0.000455
17.03244 7.38030 3.95200 0.004390 -0.000608 0.004137
18.67525 6.84773 4.34765 -0.000324 0.001349 -0.001363
18.28428 5.49191 7.15423 0.005910 -0.015498 -0.000605
15.12664 8.24222 6.27782 0.006045 -0.006089 -0.030994
15.65792 8.01849 7.95701 0.007619 -0.007135 0.017756
15.19122 6.60950 6.98172 0.004787 -0.043248 0.009697
15.02995 3.68887 3.94903 0.007868 -0.001784 0.003709
15.03195 5.23391 3.06823 -0.001887 0.000057 0.002381
14.69703 5.20855 4.80993 -0.000346 -0.001383 0.005413
17.67595 3.22327 5.75306 0.007084 -0.000294 -0.004523
17.63171 4.14311 2.29350 -0.005674 0.002573 -0.008682
20.12342 9.23788 8.11144 -0.005002 0.004708 -0.012570
20.41406 9.80550 5.75162 0.000836 0.000492 -0.010076
18.36626 13.23015 9.06244 0.003790 -0.006651 -0.014675
18.70100 10.92827 9.88861 0.003291 0.002756 -0.018257
16.78755 12.49178 6.23628 -0.003459 0.007588 0.002257
18.78979 13.88513 6.39279 -0.002290 -0.007401 -0.006889
18.12154 11.35184 4.02594 0.030369 0.083515 0.046115
19.56353 12.19350 4.11228 -0.129568 -0.003704 0.060662
21.41494 11.64137 9.77439 0.079927 -0.078594 0.029100
21.28299 13.16377 9.10003 0.077404 0.100170 -0.044121
-----------------------------------------------------------------------------------
total drift: -0.011028 -0.035213 0.020236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5214902711 eV
energy without entropy= -383.5612305778 energy(sigma->0) = -383.53473704
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.961 0.318 1.951
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.963
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 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 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.232 0.014 3.209
30 0.963 2.240 0.014 3.217
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 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
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 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508443. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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): 310.131
User time (sec): 305.647
System time (sec): 4.483
Elapsed time (sec): 310.222
Maximum memory used (kb): 2899824.
Average memory used (kb): N/A
Minor page faults: 242991
Major page faults: 0
Voluntary context switches: 3636