iterations/neb0_image02_iter6_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 00:28:47
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 15 1.75 16 1.76
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.634- 72 1.01 71 1.01 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.376- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.01
72 0.713 0.649 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)
0.351097830 0.555082150 0.421910070
0.363702280 0.446106640 0.568348620
0.455414880 0.539608250 0.411435310
0.590853680 0.327582550 0.309980400
0.526824330 0.369851570 0.463591730
0.514009320 0.227874550 0.268425740
0.332056530 0.522080790 0.532962170
0.406336350 0.597210060 0.417703970
0.226825880 0.505683910 0.555606100
0.171131790 0.422657530 0.678915650
0.222781000 0.356956450 0.523053770
0.586086990 0.361135760 0.426949030
0.574910750 0.238533000 0.292049630
0.652452460 0.481036510 0.460613250
0.643239840 0.589655390 0.597936820
0.613043990 0.615746930 0.408329560
0.335316480 0.582327060 0.608213980
0.279090300 0.500066020 0.525012330
0.407943000 0.641620860 0.512790490
0.406659830 0.648104930 0.329930350
0.614707210 0.312048740 0.495003990
0.608717120 0.436126180 0.431976240
0.590175580 0.199855260 0.386328440
0.604629630 0.201528180 0.212156870
0.207173460 0.426977980 0.587050870
0.223987980 0.369321750 0.409463390
0.123612460 0.470968390 0.671731460
0.636978170 0.562080560 0.487784950
0.624035390 0.596704040 0.298910460
0.696335130 0.609527810 0.634254700
0.350658870 0.514656020 0.371865220
0.326174640 0.592240490 0.399891040
0.359104560 0.614495770 0.595148870
0.360380150 0.405110180 0.519847230
0.351030020 0.428050130 0.632850940
0.399419880 0.457092560 0.576634320
0.487204030 0.567256640 0.410659000
0.453993470 0.509013340 0.350457540
0.456385020 0.505437480 0.468867190
0.433199710 0.670943670 0.523086630
0.435015830 0.656895800 0.301133860
0.221035930 0.551351890 0.633617110
0.201301570 0.532257650 0.477909640
0.158251410 0.350947300 0.687038490
0.194175460 0.446985250 0.760796050
0.268693590 0.335289020 0.548010950
0.189643230 0.303567720 0.543391340
0.250420750 0.393337900 0.381557290
0.195518100 0.380010950 0.375500670
0.123435460 0.518561850 0.695495260
0.100955880 0.465027680 0.621958210
0.571439020 0.359350080 0.264026550
0.626186070 0.332721670 0.290389680
0.613158010 0.264936820 0.477493020
0.507705970 0.402827280 0.419025370
0.525604790 0.391324980 0.531113190
0.510036950 0.320948350 0.465956840
0.504675330 0.174772450 0.263782180
0.504763720 0.252054650 0.205065220
0.493587020 0.250789950 0.321162400
0.592864730 0.151509260 0.384081640
0.591418580 0.197489780 0.153467940
0.674470930 0.452218380 0.541301760
0.684173980 0.480603430 0.383996460
0.615930650 0.651886750 0.604780970
0.627079160 0.536757190 0.659940760
0.563309170 0.614886230 0.416369460
0.630017970 0.684567410 0.426852350
0.607774310 0.557937100 0.269040750
0.655820710 0.600022370 0.274737780
0.717549650 0.572383670 0.652190810
0.713138020 0.648549460 0.607173990
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)
0.35109783 0.55508215 0.42191007
0.36370228 0.44610664 0.56834862
0.45541488 0.53960825 0.41143531
0.59085368 0.32758255 0.30998040
0.52682433 0.36985157 0.46359173
0.51400932 0.22787455 0.26842574
0.33205653 0.52208079 0.53296217
0.40633635 0.59721006 0.41770397
0.22682588 0.50568391 0.55560610
0.17113179 0.42265753 0.67891565
0.22278100 0.35695645 0.52305377
0.58608699 0.36113576 0.42694903
0.57491075 0.23853300 0.29204963
0.65245246 0.48103651 0.46061325
0.64323984 0.58965539 0.59793682
0.61304399 0.61574693 0.40832956
0.33531648 0.58232706 0.60821398
0.27909030 0.50006602 0.52501233
0.40794300 0.64162086 0.51279049
0.40665983 0.64810493 0.32993035
0.61470721 0.31204874 0.49500399
0.60871712 0.43612618 0.43197624
0.59017558 0.19985526 0.38632844
0.60462963 0.20152818 0.21215687
0.20717346 0.42697798 0.58705087
0.22398798 0.36932175 0.40946339
0.12361246 0.47096839 0.67173146
0.63697817 0.56208056 0.48778495
0.62403539 0.59670404 0.29891046
0.69633513 0.60952781 0.63425470
0.35065887 0.51465602 0.37186522
0.32617464 0.59224049 0.39989104
0.35910456 0.61449577 0.59514887
0.36038015 0.40511018 0.51984723
0.35103002 0.42805013 0.63285094
0.39941988 0.45709256 0.57663432
0.48720403 0.56725664 0.41065900
0.45399347 0.50901334 0.35045754
0.45638502 0.50543748 0.46886719
0.43319971 0.67094367 0.52308663
0.43501583 0.65689580 0.30113386
0.22103593 0.55135189 0.63361711
0.20130157 0.53225765 0.47790964
0.15825141 0.35094730 0.68703849
0.19417546 0.44698525 0.76079605
0.26869359 0.33528902 0.54801095
0.18964323 0.30356772 0.54339134
0.25042075 0.39333790 0.38155729
0.19551810 0.38001095 0.37550067
0.12343546 0.51856185 0.69549526
0.10095588 0.46502768 0.62195821
0.57143902 0.35935008 0.26402655
0.62618607 0.33272167 0.29038968
0.61315801 0.26493682 0.47749302
0.50770597 0.40282728 0.41902537
0.52560479 0.39132498 0.53111319
0.51003695 0.32094835 0.46595684
0.50467533 0.17477245 0.26378218
0.50476372 0.25205465 0.20506522
0.49358702 0.25078995 0.32116240
0.59286473 0.15150926 0.38408164
0.59141858 0.19748978 0.15346794
0.67447093 0.45221838 0.54130176
0.68417398 0.48060343 0.38399646
0.61593065 0.65188675 0.60478097
0.62707916 0.53675719 0.65994076
0.56330917 0.61488623 0.41636946
0.63001797 0.68456741 0.42685235
0.60777431 0.55793710 0.26904075
0.65582071 0.60002237 0.27473778
0.71754965 0.57238367 0.65219081
0.71313802 0.64854946 0.60717399
position of ions in cartesian coordinates (Angst):
10.53293490 11.10164300 6.32865105
10.91106840 8.92213280 8.52522930
13.66244640 10.79216500 6.17152965
17.72561040 6.55165100 4.64970600
15.80472990 7.39703140 6.95387595
15.42027960 4.55749100 4.02638610
9.96169590 10.44161580 7.99443255
12.19009050 11.94420120 6.26555955
6.80477640 10.11367820 8.33409150
5.13395370 8.45315060 10.18373475
6.68343000 7.13912900 7.84580655
17.58260970 7.22271520 6.40423545
17.24732250 4.77066000 4.38074445
19.57357380 9.62073020 6.90919875
19.29719520 11.79310780 8.96905230
18.39131970 12.31493860 6.12494340
10.05949440 11.64654120 9.12320970
8.37270900 10.00132040 7.87518495
12.23829000 12.83241720 7.69185735
12.19979490 12.96209860 4.94895525
18.44121630 6.24097480 7.42505985
18.26151360 8.72252360 6.47964360
17.70526740 3.99710520 5.79492660
18.13888890 4.03056360 3.18235305
6.21520380 8.53955960 8.80576305
6.71963940 7.38643500 6.14195085
3.70837380 9.41936780 10.07597190
19.10934510 11.24161120 7.31677425
18.72106170 11.93408080 4.48365690
20.89005390 12.19055620 9.51382050
10.51976610 10.29312040 5.57797830
9.78523920 11.84480980 5.99836560
10.77313680 12.28991540 8.92723305
10.81140450 8.10220360 7.79770845
10.53090060 8.56100260 9.49276410
11.98259640 9.14185120 8.64951480
14.61612090 11.34513280 6.15988500
13.61980410 10.18026680 5.25686310
13.69155060 10.10874960 7.03300785
12.99599130 13.41887340 7.84629945
13.05047490 13.13791600 4.51700790
6.63107790 11.02703780 9.50425665
6.03904710 10.64515300 7.16864460
4.74754230 7.01894600 10.30557735
5.82526380 8.93970500 11.41194075
8.06080770 6.70578040 8.22016425
5.68929690 6.07135440 8.15087010
7.51262250 7.86675800 5.72335935
5.86554300 7.60021900 5.63251005
3.70306380 10.37123700 10.43242890
3.02867640 9.30055360 9.32937315
17.14317060 7.18700160 3.96039825
18.78558210 6.65443340 4.35584520
18.39474030 5.29873640 7.16239530
15.23117910 8.05654560 6.28538055
15.76814370 7.82649960 7.96669785
15.30110850 6.41896700 6.98935260
15.14025990 3.49544900 3.95673270
15.14291160 5.04109300 3.07597830
14.80761060 5.01579900 4.81743600
17.78594190 3.03018520 5.76122460
17.74255740 3.94979560 2.30201910
20.23412790 9.04436760 8.11952640
20.52521940 9.61206860 5.75994690
18.47791950 13.03773500 9.07171455
18.81237480 10.73514380 9.89911140
16.89927510 12.29772460 6.24554190
18.90053910 13.69134820 6.40278525
18.23322930 11.15874200 4.03561125
19.67462130 12.00044740 4.12106670
21.52648950 11.44767340 9.78286215
21.39414060 12.97098920 9.10760985
--------------------------------------------------------------------------------------------------------
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 1508478. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2405
Maximum index for augmentation-charges 4248 (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) : 0.1617874E+04 (-0.4227175E+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 = 14450.85470923
-Hartree energ DENC = -19969.42180714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528786
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02952356
eigenvalues EBANDS = -933.01483416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.87378441 eV
energy without entropy = 1617.90330797 energy(sigma->0) = 1617.88362559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321028E+04 (-0.1243731E+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 = 14450.85470923
-Hartree energ DENC = -19969.42180714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528786
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04626548
eigenvalues EBANDS = -2254.11826873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.84613887 eV
energy without entropy = 296.79987339 energy(sigma->0) = 296.83071705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548167E+03 (-0.6510918E+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 = 14450.85470923
-Hartree energ DENC = -19969.42180714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528786
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01994670
eigenvalues EBANDS = -2908.90862603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97053720 eV
energy without entropy = -357.99048391 energy(sigma->0) = -357.97718610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7550514E+02 (-0.7519155E+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 = 14450.85470923
-Hartree energ DENC = -19969.42180714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528786
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03021462
eigenvalues EBANDS = -2984.42403004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47567329 eV
energy without entropy = -433.50588792 energy(sigma->0) = -433.48574483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712388E+01 (-0.1709677E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2935405 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -19969.42180714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528786
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045121
eigenvalues EBANDS = -2986.13665464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18806130 eV
energy without entropy = -435.21851252 energy(sigma->0) = -435.19821171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606475E+02 (-0.1503531E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3961311 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20396.12658328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98067561
PAW double counting = 10127.00464758 -9981.52052518
entropy T*S EENTRO = 0.03906333
eigenvalues EBANDS = -2533.59700857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12331569 eV
energy without entropy = -389.16237902 energy(sigma->0) = -389.13633680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3516441E+01 (-0.1244815E+01)
number of electron 183.9999975 magnetization
augmentation part 6.1013684 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20536.08077143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20165968
PAW double counting = 15032.64553552 -14887.88125715
entropy T*S EENTRO = 0.03942326
eigenvalues EBANDS = -2397.62787981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60687510 eV
energy without entropy = -385.64629836 energy(sigma->0) = -385.62001619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1441095E+01 (-0.2341001E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1977919 magnetization
Broyden mixing:
rms(total) = 0.42706E+00 rms(broyden)= 0.42700E+00
rms(prec ) = 0.44603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2729 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20607.37643590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20950315
PAW double counting = 17257.64142698 -17113.08646602
entropy T*S EENTRO = 0.01886214
eigenvalues EBANDS = -2328.66908572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16578055 eV
energy without entropy = -384.18464269 energy(sigma->0) = -384.17206793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5847806E+00 (-0.7161761E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1672427 magnetization
Broyden mixing:
rms(total) = 0.10791E+00 rms(broyden)= 0.10773E+00
rms(prec ) = 0.12659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
2.3145 1.0224 1.0224 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20687.75184566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41113850
PAW double counting = 18929.06559414 -18784.81229190
entropy T*S EENTRO = 0.03999109
eigenvalues EBANDS = -2251.63000099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58100000 eV
energy without entropy = -383.62099109 energy(sigma->0) = -383.59433036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5046610E-01 (-0.1633601E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1558465 magnetization
Broyden mixing:
rms(total) = 0.83293E-01 rms(broyden)= 0.83099E-01
rms(prec ) = 0.10054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
2.2324 1.4589 1.0440 1.0440 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20705.31447574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93653763
PAW double counting = 19014.06613923 -18869.78233915
entropy T*S EENTRO = 0.03808666
eigenvalues EBANDS = -2234.57089735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53053390 eV
energy without entropy = -383.56862056 energy(sigma->0) = -383.54322945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2109043E-01 (-0.1361435E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1549344 magnetization
Broyden mixing:
rms(total) = 0.61722E-01 rms(broyden)= 0.61546E-01
rms(prec ) = 0.76441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
2.1678 2.1678 1.1526 1.1526 0.9802 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20718.51108350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17463100
PAW double counting = 18990.66344880 -18846.31411430
entropy T*S EENTRO = 0.04021973
eigenvalues EBANDS = -2221.65896002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50944347 eV
energy without entropy = -383.54966320 energy(sigma->0) = -383.52285005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2713020E-01 (-0.3231199E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1550744 magnetization
Broyden mixing:
rms(total) = 0.30305E-01 rms(broyden)= 0.30201E-01
rms(prec ) = 0.43186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
2.5235 2.5235 1.0863 1.0863 0.9585 0.9585 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20739.14997464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57511918
PAW double counting = 18989.66062809 -18845.24072967
entropy T*S EENTRO = 0.03752884
eigenvalues EBANDS = -2201.46129990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48231327 eV
energy without entropy = -383.51984212 energy(sigma->0) = -383.49482289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3758021E-02 (-0.1248335E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1521320 magnetization
Broyden mixing:
rms(total) = 0.23568E-01 rms(broyden)= 0.23479E-01
rms(prec ) = 0.33177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
2.6178 2.6178 1.0877 1.0877 1.0256 1.0256 0.6048 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20753.20190162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82833824
PAW double counting = 18975.10854216 -18830.66143876
entropy T*S EENTRO = 0.03937302
eigenvalues EBANDS = -2187.68788311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47855525 eV
energy without entropy = -383.51792827 energy(sigma->0) = -383.49167959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4390479E-02 (-0.1108771E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1485194 magnetization
Broyden mixing:
rms(total) = 0.21313E-01 rms(broyden)= 0.21231E-01
rms(prec ) = 0.28377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
3.1460 2.5719 1.2236 1.2236 1.0551 1.0551 0.8796 0.4614 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20760.25770248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92400326
PAW double counting = 18962.53167157 -18818.07779529
entropy T*S EENTRO = 0.03812168
eigenvalues EBANDS = -2180.73765930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48294573 eV
energy without entropy = -383.52106741 energy(sigma->0) = -383.49565296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7156601E-02 (-0.5030512E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1485426 magnetization
Broyden mixing:
rms(total) = 0.14262E-01 rms(broyden)= 0.14252E-01
rms(prec ) = 0.19523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
3.6438 2.4604 1.6143 1.2066 1.2066 1.0378 1.0378 0.8773 0.4604 0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20769.25169346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02052659
PAW double counting = 18940.86172623 -18796.39229945
entropy T*S EENTRO = 0.03805949
eigenvalues EBANDS = -2171.86283656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49010233 eV
energy without entropy = -383.52816182 energy(sigma->0) = -383.50278883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1266967E-01 (-0.3541410E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1482928 magnetization
Broyden mixing:
rms(total) = 0.93763E-02 rms(broyden)= 0.93229E-02
rms(prec ) = 0.12747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
4.3124 2.4358 2.2268 1.1349 1.1349 1.1089 1.1089 0.9553 0.7949 0.4576
0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20777.07576841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09323615
PAW double counting = 18933.31506224 -18788.84367718
entropy T*S EENTRO = 0.03885832
eigenvalues EBANDS = -2164.12689793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50277200 eV
energy without entropy = -383.54163032 energy(sigma->0) = -383.51572478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1137071E-01 (-0.1868826E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1483619 magnetization
Broyden mixing:
rms(total) = 0.11851E-01 rms(broyden)= 0.11800E-01
rms(prec ) = 0.14089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
5.0138 2.4272 2.4272 1.1096 1.1096 1.1208 1.1208 1.1819 1.0118 0.7519
0.4566 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20782.18448769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11294307
PAW double counting = 18926.44558700 -18781.97157488
entropy T*S EENTRO = 0.03786104
eigenvalues EBANDS = -2159.05088608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51414271 eV
energy without entropy = -383.55200376 energy(sigma->0) = -383.52676306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7987028E-02 (-0.8171959E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1487372 magnetization
Broyden mixing:
rms(total) = 0.10547E-01 rms(broyden)= 0.10459E-01
rms(prec ) = 0.12085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
5.8317 2.6750 2.4754 1.3124 1.3124 1.0792 1.0792 1.1606 0.9524 0.9524
0.6039 0.4546 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20784.75812780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11924526
PAW double counting = 18927.85147443 -18783.37590954
entropy T*S EENTRO = 0.03932735
eigenvalues EBANDS = -2156.49455425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52212974 eV
energy without entropy = -383.56145709 energy(sigma->0) = -383.53523886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7034037E-02 (-0.4993501E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1483801 magnetization
Broyden mixing:
rms(total) = 0.24737E-02 rms(broyden)= 0.24396E-02
rms(prec ) = 0.33621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
6.6400 3.2018 2.3948 2.0071 1.2097 1.2097 0.9957 0.9957 1.0280 1.0280
0.8710 0.6489 0.4550 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20786.34853671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11650441
PAW double counting = 18931.07613572 -18786.60049634
entropy T*S EENTRO = 0.03858540
eigenvalues EBANDS = -2154.90777108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52916378 eV
energy without entropy = -383.56774918 energy(sigma->0) = -383.54202558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6272607E-02 (-0.4649155E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1483136 magnetization
Broyden mixing:
rms(total) = 0.18301E-02 rms(broyden)= 0.18275E-02
rms(prec ) = 0.22988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
6.9548 3.3694 2.3947 1.7026 1.3466 1.3466 1.1748 1.1748 0.9859 0.9859
0.8428 0.8428 0.6696 0.4550 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.10299231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10673226
PAW double counting = 18935.52601243 -18791.05015898
entropy T*S EENTRO = 0.03857831
eigenvalues EBANDS = -2154.15002290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53543638 eV
energy without entropy = -383.57401469 energy(sigma->0) = -383.54829582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2305553E-02 (-0.1167438E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1483433 magnetization
Broyden mixing:
rms(total) = 0.34963E-02 rms(broyden)= 0.34841E-02
rms(prec ) = 0.39556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
7.6981 4.0484 2.4021 2.4021 1.6774 1.1851 1.1851 1.1054 1.1054 0.9350
0.9350 1.0021 0.8610 0.6277 0.4549 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.27047890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10235774
PAW double counting = 18936.30961870 -18791.83362184
entropy T*S EENTRO = 0.03832961
eigenvalues EBANDS = -2153.98036206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53774194 eV
energy without entropy = -383.57607154 energy(sigma->0) = -383.55051847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2498842E-02 (-0.1806136E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1483578 magnetization
Broyden mixing:
rms(total) = 0.90678E-03 rms(broyden)= 0.89514E-03
rms(prec ) = 0.10491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
7.9051 4.3344 2.5336 2.5336 1.3986 1.3986 1.0094 1.0094 1.1700 1.0274
1.0274 0.9419 0.9419 0.8748 0.6403 0.4549 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.42710139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09703509
PAW double counting = 18937.47129569 -18792.99500705
entropy T*S EENTRO = 0.03851209
eigenvalues EBANDS = -2153.82139003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54024078 eV
energy without entropy = -383.57875287 energy(sigma->0) = -383.55307814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4557823E-03 (-0.2252891E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1482474 magnetization
Broyden mixing:
rms(total) = 0.71676E-03 rms(broyden)= 0.71611E-03
rms(prec ) = 0.84698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7572
8.1386 4.5584 2.6040 2.6040 1.4744 1.4744 1.2456 1.2456 0.9841 0.9841
1.0626 1.0626 1.0150 0.8445 0.8445 0.6339 0.4549 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.47597552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09747219
PAW double counting = 18937.43525713 -18792.95900932
entropy T*S EENTRO = 0.03850764
eigenvalues EBANDS = -2153.77336350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54069656 eV
energy without entropy = -383.57920420 energy(sigma->0) = -383.55353244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3871679E-03 (-0.1346761E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1482120 magnetization
Broyden mixing:
rms(total) = 0.57806E-03 rms(broyden)= 0.57379E-03
rms(prec ) = 0.66565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
8.3168 5.0060 2.6220 2.6220 1.8530 1.8530 1.2975 1.0690 1.0690 1.1366
1.1366 0.9772 0.9772 0.8935 0.8935 0.8720 0.4549 0.3984 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.49361768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09710399
PAW double counting = 18936.70428972 -18792.22813460
entropy T*S EENTRO = 0.03857236
eigenvalues EBANDS = -2153.75571234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54108373 eV
energy without entropy = -383.57965609 energy(sigma->0) = -383.55394118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2648355E-03 (-0.9460363E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1481829 magnetization
Broyden mixing:
rms(total) = 0.38023E-03 rms(broyden)= 0.38008E-03
rms(prec ) = 0.43294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
8.4495 5.1703 2.6603 2.6603 1.9242 1.8416 1.3384 1.1876 1.1876 1.1121
1.1121 0.9897 0.9897 0.9833 0.9833 0.3984 0.4549 0.8195 0.8195 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51790638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09751048
PAW double counting = 18936.36476865 -18791.88882505
entropy T*S EENTRO = 0.03855490
eigenvalues EBANDS = -2153.73186598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54134857 eV
energy without entropy = -383.57990346 energy(sigma->0) = -383.55420020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9236265E-04 (-0.4009174E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1482023 magnetization
Broyden mixing:
rms(total) = 0.18957E-03 rms(broyden)= 0.18922E-03
rms(prec ) = 0.23305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
8.6321 5.4828 3.2034 2.4770 2.0363 1.6525 1.6525 1.1844 1.1844 1.3846
0.9718 0.9718 1.1636 1.0822 1.0822 0.3984 0.4549 0.8798 0.8798 0.8623
0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51798098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09726801
PAW double counting = 18936.16715194 -18791.69115693
entropy T*S EENTRO = 0.03854558
eigenvalues EBANDS = -2153.73168336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54144093 eV
energy without entropy = -383.57998651 energy(sigma->0) = -383.55428945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7850067E-04 (-0.3309770E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1482183 magnetization
Broyden mixing:
rms(total) = 0.13880E-03 rms(broyden)= 0.13860E-03
rms(prec ) = 0.16268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8199
8.7879 5.7254 3.4887 2.4264 2.4264 1.3256 1.3256 1.4589 1.4589 1.4129
0.9945 0.9945 1.0851 1.0851 0.9744 0.9744 0.3984 0.4549 0.9300 0.8382
0.8382 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51546933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09708926
PAW double counting = 18936.01029308 -18791.53416788
entropy T*S EENTRO = 0.03854156
eigenvalues EBANDS = -2153.73422096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54151943 eV
energy without entropy = -383.58006099 energy(sigma->0) = -383.55436662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2119150E-04 (-0.1108544E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1482226 magnetization
Broyden mixing:
rms(total) = 0.99834E-04 rms(broyden)= 0.99773E-04
rms(prec ) = 0.11859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
8.8032 5.8079 3.5900 2.4328 2.4328 1.7464 1.7464 1.3712 1.3712 1.1297
1.1297 1.2708 1.1248 1.1248 0.9756 0.9756 0.3984 0.4549 0.8722 0.8722
0.9157 0.6327 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51623148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09708782
PAW double counting = 18935.97380923 -18791.49769742
entropy T*S EENTRO = 0.03854074
eigenvalues EBANDS = -2153.73346434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54154062 eV
energy without entropy = -383.58008137 energy(sigma->0) = -383.55438754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2056015E-04 (-0.9781786E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1482074 magnetization
Broyden mixing:
rms(total) = 0.11044E-03 rms(broyden)= 0.11014E-03
rms(prec ) = 0.12229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
8.8733 6.2125 3.9044 2.7691 2.4648 1.8927 1.8927 1.3226 1.3226 1.2529
1.2529 1.0408 1.0408 1.1401 1.0733 1.0733 0.9493 0.9493 0.3984 0.4549
0.8619 0.8619 0.6326 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51628721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09717093
PAW double counting = 18936.06892496 -18791.59285944
entropy T*S EENTRO = 0.03853516
eigenvalues EBANDS = -2153.73346040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54156118 eV
energy without entropy = -383.58009635 energy(sigma->0) = -383.55440624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1467893E-04 (-0.5247456E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1482052 magnetization
Broyden mixing:
rms(total) = 0.99467E-04 rms(broyden)= 0.99412E-04
rms(prec ) = 0.11044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
8.9458 6.4200 4.2407 2.6563 2.5560 1.8274 1.8274 1.2987 1.2987 1.3966
1.3966 1.0487 1.0487 1.0836 1.0836 0.9497 0.9497 0.3984 0.4549 1.0192
0.9103 0.9103 0.6327 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51367244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09703878
PAW double counting = 18936.14065173 -18791.66456733
entropy T*S EENTRO = 0.03853278
eigenvalues EBANDS = -2153.73597422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54157586 eV
energy without entropy = -383.58010864 energy(sigma->0) = -383.55442012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3209092E-05 (-0.2425146E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1482052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.85470923
-Hartree energ DENC = -20787.51380810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09704431
PAW double counting = 18936.11841129 -18791.64231246
entropy T*S EENTRO = 0.03853536
eigenvalues EBANDS = -2153.73586427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54157907 eV
energy without entropy = -383.58011442 energy(sigma->0) = -383.55442419
--------------------------------------------------------------------------------------------------------
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 -57.6073 2 -57.5262 3 -57.9261 4 -57.7136 5 -57.6359
6 -58.0401 7 -93.1748 8 -93.4813 9 -93.2600 10 -92.9783
11 -92.9324 12 -93.2519 13 -93.6088 14 -93.3028 15 -93.0279
16 -93.1842 17 -79.4808 18 -79.9026 19 -80.4152 20 -80.1721
21 -79.5674 22 -79.9379 23 -80.5214 24 -80.2981 25 -72.1356
26 -72.3230 27 -72.4659 28 -72.1665 29 -72.6966 30 -72.3521
31 -41.7104 32 -41.6319 33 -43.5323 34 -41.3363 35 -41.2829
36 -41.3688 37 -41.7186 38 -41.7425 39 -41.6908 40 -44.7655
41 -44.5914 42 -40.0198 43 -39.9192 44 -39.9828 45 -39.9806
46 -39.8930 47 -39.9671 48 -43.0394 49 -43.0564 50 -43.1648
51 -43.1824 52 -41.8407 53 -41.7440 54 -43.6468 55 -41.4632
56 -41.4029 57 -41.4774 58 -41.8245 59 -41.8747 60 -41.8076
61 -44.8303 62 -44.7371 63 -40.0565 64 -40.0354 65 -40.0963
66 -40.0707 67 -40.1290 68 -40.1573 69 -43.3627 70 -43.3193
71 -43.1099 72 -43.1306
E-fermi : -5.3132 XC(G=0): -1.0425 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0802 2.00000
2 -24.9269 2.00000
3 -24.5173 2.00000
4 -24.4216 2.00000
5 -24.2728 2.00000
6 -24.2025 2.00000
7 -23.7441 2.00000
8 -23.6814 2.00000
9 -20.8607 2.00000
10 -20.6520 2.00000
11 -20.5300 2.00000
12 -20.4694 2.00000
13 -19.8107 2.00000
14 -19.6964 2.00000
15 -17.3366 2.00000
16 -17.2237 2.00000
17 -16.8405 2.00000
18 -16.7391 2.00000
19 -16.4440 2.00000
20 -16.3504 2.00000
21 -13.7576 2.00000
22 -13.7264 2.00000
23 -13.4739 2.00000
24 -13.3332 2.00000
25 -13.0276 2.00000
26 -12.9425 2.00000
27 -12.5504 2.00000
28 -12.4226 2.00000
29 -12.4149 2.00000
30 -12.3179 2.00000
31 -11.8349 2.00000
32 -11.7451 2.00000
33 -11.7369 2.00000
34 -11.5836 2.00000
35 -11.5239 2.00000
36 -11.4487 2.00000
37 -10.7363 2.00000
38 -10.6148 2.00000
39 -10.3302 2.00000
40 -10.2256 2.00000
41 -10.0448 2.00000
42 -9.9878 2.00000
43 -9.8910 2.00000
44 -9.8081 2.00000
45 -9.7994 2.00000
46 -9.7698 2.00000
47 -9.7071 2.00000
48 -9.6298 2.00000
49 -9.5740 2.00000
50 -9.5071 2.00000
51 -9.3705 2.00000
52 -9.3326 2.00000
53 -9.2896 2.00000
54 -9.1805 2.00000
55 -9.1648 2.00000
56 -9.1046 2.00000
57 -8.8482 2.00000
58 -8.7973 2.00000
59 -8.7613 2.00000
60 -8.7153 2.00000
61 -8.6384 2.00000
62 -8.4738 2.00000
63 -8.3265 2.00000
64 -8.2426 2.00000
65 -8.2294 2.00000
66 -8.1394 2.00000
67 -8.0337 2.00000
68 -8.0281 2.00000
69 -7.8647 2.00000
70 -7.7944 2.00000
71 -7.7483 2.00000
72 -7.5424 2.00000
73 -7.4907 2.00000
74 -7.4045 2.00000
75 -7.3269 2.00000
76 -7.2325 2.00000
77 -7.2083 2.00000
78 -7.1319 2.00000
79 -7.0891 2.00000
80 -7.0033 2.00000
81 -6.8852 2.00000
82 -6.8528 2.00000
83 -6.7229 2.00000
84 -6.6788 2.00000
85 -6.2767 2.00000
86 -6.2315 2.00000
87 -6.0561 2.00000
88 -6.0293 2.00001
89 -5.8632 2.00070
90 -5.5426 2.06885
91 -5.4962 2.02779
92 -5.4484 1.90265
93 -0.9453 -0.00000
94 -0.7456 -0.00000
95 -0.5537 -0.00000
96 -0.4530 -0.00000
97 -0.2891 -0.00000
98 -0.2685 -0.00000
99 -0.1200 -0.00000
100 -0.0581 -0.00000
101 0.0242 0.00000
102 0.1888 0.00000
103 0.2132 0.00000
104 0.2402 0.00000
105 0.2898 0.00000
106 0.3445 0.00000
107 0.3983 0.00000
108 0.4325 0.00000
109 0.4637 0.00000
110 0.4730 0.00000
111 0.5268 0.00000
112 0.5837 0.00000
113 0.6062 0.00000
114 0.6561 0.00000
115 0.7092 0.00000
116 0.7154 0.00000
117 0.7423 0.00000
118 0.7721 0.00000
119 0.8084 0.00000
120 0.8305 0.00000
121 0.8452 0.00000
122 0.8754 0.00000
123 0.9163 0.00000
124 0.9237 0.00000
125 0.9930 0.00000
126 1.0118 0.00000
127 1.0633 0.00000
128 1.0699 0.00000
129 1.0910 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.665 -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 -18.653
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.016 -0.193 -0.114 0.002 -0.030 -0.017
-3.078 1.331 -0.011 0.155 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -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 3018.95011 5442.95617 5988.93605 975.86299 1040.79353 -851.28227
Hartree 5107.15064 7464.64318 8215.71418 744.74706 877.77923 -810.22596
E(xc) -724.01219 -723.55914 -724.03998 0.72044 0.39995 0.01377
Local -10107.39136-14869.57322-16209.05878 -1678.22643 -1905.69606 1674.03678
n-local -63.61589 -63.57350 -66.24879 0.25271 0.60778 1.00786
augment 10.07722 9.30345 11.91954 -2.13339 -0.59787 -0.49413
Kinetic 2734.27327 2716.02551 2758.76587 -41.24208 -13.09645 -13.06745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8054545 -11.0148100 -11.2491672 -0.0187003 0.1901011 -0.0113966
in kB -2.1016035 -1.9608532 -2.0025734 -0.0033290 0.0338417 -0.0020288
external PRESSURE = -2.0216767 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
-----------------------------------------------------------------------------------------------
0.846E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.132E+01 0.187E+00 -.337E+01 0.216E-03 0.653E-04 -.520E-06
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-.211E+02 0.126E+03 -.138E+02 0.219E+02 -.134E+03 0.137E+02 -.778E+00 0.825E+01 0.897E-01 0.541E-05 0.495E-05 0.259E-04
0.166E+02 0.296E+02 0.111E+03 -.198E+02 -.304E+02 -.118E+03 0.318E+01 0.816E+00 0.764E+01 0.104E-04 0.881E-05 0.286E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.214E-05 0.705E-04 0.530E-05
-.684E+02 0.228E+01 0.333E+02 0.704E+02 -.230E+01 -.357E+02 -.198E+01 0.241E-01 0.236E+01 -.128E-04 0.466E-04 0.412E-04
0.116E+02 -.505E+02 -.263E+02 -.133E+02 0.531E+02 0.265E+02 0.167E+01 -.256E+01 -.278E+00 0.789E-04 -.600E-04 -.195E-04
0.226E+01 0.147E+02 -.517E+02 -.329E+01 -.169E+02 0.536E+02 0.102E+01 0.219E+01 -.196E+01 0.630E-04 0.644E-04 -.542E-04
0.259E+02 -.315E+02 0.109E+01 -.288E+02 0.314E+02 -.844E+00 0.299E+01 0.232E-01 -.256E+00 0.439E-04 -.630E-05 0.194E-04
-.227E+02 -.636E+02 0.538E+00 0.237E+02 0.665E+02 -.399E-02 -.102E+01 -.285E+01 -.562E+00 0.757E-05 -.620E-04 0.348E-04
0.199E+02 0.341E+02 0.652E+02 -.234E+02 -.394E+02 -.683E+02 0.347E+01 0.536E+01 0.320E+01 0.604E-05 0.284E-04 0.329E-04
-.884E+02 -.238E+02 0.529E+02 0.948E+02 0.244E+02 -.554E+02 -.658E+01 -.543E+00 0.257E+01 -.334E-04 -.449E-05 0.491E-04
-.777E+02 0.422E+02 -.381E+02 0.823E+02 -.476E+02 0.401E+02 -.452E+01 0.529E+01 -.203E+01 -.200E-03 0.179E-03 -.101E-03
-.667E+02 -.728E+02 0.138E+02 0.704E+02 0.785E+02 -.167E+02 -.358E+01 -.564E+01 0.281E+01 -.170E-03 -.217E-03 0.759E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.223E+02 0.918E+02 -.114E-12 0.142E-12 -.206E-12 0.431E+02 -.223E+02 -.918E+02 0.390E-02 0.229E-02 0.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53293 11.10164 6.32865 0.014378 0.002623 -0.003292
10.91107 8.92213 8.52523 0.006221 -0.002631 -0.000725
13.66245 10.79217 6.17153 0.014161 0.000646 -0.003012
17.72561 6.55165 4.64971 0.008973 0.016627 0.000653
15.80473 7.39703 6.95388 0.009863 0.008998 0.000128
15.42028 4.55749 4.02639 0.006521 0.003827 0.001105
9.96170 10.44162 7.99443 -0.076919 -0.030342 -0.001652
12.19009 11.94420 6.26556 -0.024719 -0.004937 0.008573
6.80478 10.11368 8.33409 -0.077409 -0.022117 0.023028
5.13395 8.45315 10.18373 0.001381 0.012634 -0.021181
6.68343 7.13913 7.84581 -0.014616 0.024005 -0.005319
17.58261 7.22272 6.40424 -0.023351 -0.063851 0.013597
17.24732 4.77066 4.38074 -0.002023 -0.021123 -0.005922
19.57357 9.62073 6.90920 0.004912 -0.053370 0.051884
19.29720 11.79311 8.96905 0.257370 0.099135 0.166027
18.39132 12.31494 6.12494 -0.056067 0.032725 0.285806
10.05949 11.64654 9.12321 0.024708 0.020473 0.002501
8.37271 10.00132 7.87518 0.128945 0.011729 -0.017615
12.23829 12.83242 7.69186 0.015285 0.011476 0.002353
12.19979 12.96210 4.94896 0.021602 0.011323 -0.013490
18.44122 6.24097 7.42506 -0.005673 0.024161 -0.004402
18.26151 8.72252 6.47964 0.039128 0.059846 -0.000539
17.70527 3.99711 5.79493 -0.002358 0.000298 -0.004722
18.13889 4.03056 3.18235 0.010536 0.017860 0.024450
6.21520 8.53956 8.80576 0.001443 -0.001855 -0.000413
6.71964 7.38643 6.14195 0.012278 -0.015501 0.004918
3.70837 9.41937 10.07597 0.009198 -0.000897 0.019029
19.10935 11.24161 7.31677 -0.069547 0.005290 -0.197852
18.72106 11.93408 4.48366 0.199518 -0.140766 -0.260004
20.89005 12.19056 9.51382 -0.347204 -0.055441 -0.000125
10.51977 10.29312 5.57798 -0.001361 -0.000677 0.002210
9.78524 11.84481 5.99837 -0.005214 0.000339 -0.000702
10.77314 12.28992 8.92723 -0.017636 -0.015431 0.004073
10.81140 8.10220 7.79771 -0.001992 -0.000498 0.002143
10.53090 8.56100 9.49276 -0.000675 -0.001805 0.001482
11.98260 9.14185 8.64951 -0.004882 -0.001202 -0.000180
14.61612 11.34513 6.15989 -0.007310 -0.002271 0.001688
13.61980 10.18027 5.25686 -0.000860 0.002614 0.003141
13.69155 10.10875 7.03301 -0.001044 0.001811 -0.000119
12.99599 13.41887 7.84630 -0.015209 -0.005106 -0.002031
13.05047 13.13792 4.51701 -0.020761 -0.004329 0.007577
6.63108 11.02704 9.50426 0.002188 0.001528 -0.004065
6.03905 10.64515 7.16864 0.001520 0.003936 -0.002875
4.74754 7.01895 10.30558 0.002809 -0.000541 0.004536
5.82526 8.93970 11.41194 0.002739 0.005961 0.006012
8.06081 6.70578 8.22016 0.006739 -0.004146 -0.003560
5.68930 6.07135 8.15087 -0.000803 -0.003541 0.000781
7.51262 7.86676 5.72336 -0.001227 0.001983 -0.002929
5.86554 7.60022 5.63251 -0.011361 0.005343 -0.006057
3.70306 10.37124 10.43243 0.001140 0.000025 -0.003432
3.02868 9.30055 9.32937 -0.005523 -0.000500 -0.006365
17.14317 7.18700 3.96040 -0.000155 0.000936 -0.001037
18.78558 6.65443 4.35585 -0.001969 -0.000817 0.000564
18.39474 5.29874 7.16240 0.000583 -0.015720 -0.005528
15.23118 8.05655 6.28538 -0.000985 0.001733 -0.000903
15.76814 7.82650 7.96670 -0.001432 -0.001141 -0.002290
15.30111 6.41897 6.98935 -0.001847 -0.001840 -0.002849
15.14026 3.49545 3.95673 0.005290 -0.005241 0.001997
15.14291 5.04109 3.07598 -0.003969 -0.003163 0.001576
14.80761 5.01580 4.81744 0.001730 -0.005343 0.002652
17.78594 3.03019 5.76122 0.007329 0.006707 -0.003917
17.74256 3.94980 2.30202 -0.008213 0.000004 -0.020887
20.23413 9.04437 8.11953 -0.007237 0.006883 -0.020256
20.52522 9.61207 5.75995 -0.004417 0.006554 -0.012800
18.47792 13.03774 9.07171 -0.014816 -0.003910 -0.016099
18.81237 10.73514 9.89911 -0.013718 -0.011775 -0.016714
16.89928 12.29772 6.24554 0.011190 0.004796 -0.011105
18.90054 13.69135 6.40279 0.000664 -0.013992 -0.027583
18.23323 11.15874 4.03561 0.016516 0.076442 0.033764
19.67462 12.00045 4.12107 -0.162973 -0.000646 0.066178
21.52649 11.44767 9.78286 0.084774 -0.078400 0.023912
21.39414 12.97099 9.10761 0.085840 0.103593 -0.053788
-----------------------------------------------------------------------------------
total drift: 0.002139 -0.023286 0.018196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5415790687 eV
energy without entropy= -383.5801144249 energy(sigma->0) = -383.55442419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.958 0.334 1.958
8 0.672 0.959 0.317 1.948
9 0.674 0.966 0.273 1.914
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 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.980 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 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 3.178
29 0.964 2.233 0.014 3.211
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
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 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508478. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 305.435
User time (sec): 301.327
System time (sec): 4.108
Elapsed time (sec): 305.763
Maximum memory used (kb): 2892960.
Average memory used (kb): N/A
Minor page faults: 244259
Major page faults: 0
Voluntary context switches: 5101