iterations/neb0_image04_iter12_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:00:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.355 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 0.230 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 1.73 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- 70 1.02 69 1.02 16 1.73
30 0.692 0.619 0.634- 71 1.02 72 1.02 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 0.500 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 0.418- 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 0.661 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 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354808640 0.545416450 0.422466220
0.367401520 0.436455940 0.568892630
0.458964350 0.530258180 0.411882840
0.587181660 0.337284940 0.309428410
0.523290690 0.379183590 0.463129250
0.510333980 0.237564250 0.267931220
0.335709960 0.512378420 0.533457260
0.409956660 0.587711190 0.418214630
0.230483810 0.495978880 0.556142330
0.174836650 0.412999940 0.679460630
0.226445730 0.347255700 0.523592640
0.582440340 0.370685350 0.426469320
0.571219310 0.248218800 0.291555370
0.648746510 0.490622310 0.460073980
0.639777840 0.599451500 0.597545670
0.609305700 0.625409740 0.408311960
0.339045740 0.572634730 0.608731260
0.282839080 0.490341010 0.525520140
0.411651730 0.631945380 0.513381900
0.410333000 0.638599110 0.330437370
0.611103780 0.321719690 0.494476430
0.605014470 0.445822330 0.431393770
0.586487980 0.209513150 0.385777300
0.600899770 0.211266790 0.211629440
0.210864160 0.417279340 0.587589930
0.227686030 0.359582470 0.409982170
0.127303940 0.461292360 0.672321030
0.633214090 0.571680160 0.487133480
0.620465820 0.606100530 0.298347650
0.692464800 0.619232410 0.633912410
0.354358570 0.505002350 0.372413140
0.329872480 0.582546050 0.400435580
0.362788260 0.604824090 0.595683280
0.364067530 0.395448430 0.520411110
0.354727700 0.418381760 0.633393880
0.403120390 0.447428910 0.577167340
0.490827630 0.557655590 0.411259660
0.457579800 0.499505240 0.351065030
0.459901640 0.496159340 0.469310900
0.436877780 0.661306910 0.523599140
0.438699040 0.647269470 0.301722230
0.224743130 0.541685300 0.634111070
0.205010140 0.522607160 0.478424720
0.161967610 0.341290600 0.687603500
0.197882350 0.437355010 0.761341760
0.272375730 0.325627060 0.548519960
0.193319350 0.293891500 0.543947680
0.254102950 0.383672290 0.382110610
0.199204820 0.370363820 0.376044010
0.127140260 0.508905790 0.696015030
0.104650960 0.455360490 0.622493840
0.567747660 0.369025230 0.263464380
0.622509060 0.342397640 0.289840580
0.609479070 0.274587370 0.476942220
0.504266390 0.412034470 0.418488420
0.521935240 0.400913020 0.530458760
0.506379450 0.330419580 0.465459940
0.501005420 0.184451780 0.263279930
0.501057570 0.261696880 0.204557870
0.489900790 0.260424430 0.320677570
0.589210080 0.161167430 0.383528080
0.587717290 0.207168620 0.152880470
0.670778210 0.461910450 0.540757410
0.680460550 0.490286420 0.383428280
0.612202240 0.661494010 0.604123180
0.623362720 0.546430750 0.659159990
0.559562320 0.624621940 0.415731790
0.626325180 0.694273820 0.426137270
0.604058440 0.567678610 0.268421100
0.652031670 0.609674330 0.274207280
0.713871320 0.582008470 0.651657590
0.709475470 0.658289280 0.606622080
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)
0.35480864 0.54541645 0.42246622
0.36740152 0.43645594 0.56889263
0.45896435 0.53025818 0.41188284
0.58718166 0.33728494 0.30942841
0.52329069 0.37918359 0.46312925
0.51033398 0.23756425 0.26793122
0.33570996 0.51237842 0.53345726
0.40995666 0.58771119 0.41821463
0.23048381 0.49597888 0.55614233
0.17483665 0.41299994 0.67946063
0.22644573 0.34725570 0.52359264
0.58244034 0.37068535 0.42646932
0.57121931 0.24821880 0.29155537
0.64874651 0.49062231 0.46007398
0.63977784 0.59945150 0.59754567
0.60930570 0.62540974 0.40831196
0.33904574 0.57263473 0.60873126
0.28283908 0.49034101 0.52552014
0.41165173 0.63194538 0.51338190
0.41033300 0.63859911 0.33043737
0.61110378 0.32171969 0.49447643
0.60501447 0.44582233 0.43139377
0.58648798 0.20951315 0.38577730
0.60089977 0.21126679 0.21162944
0.21086416 0.41727934 0.58758993
0.22768603 0.35958247 0.40998217
0.12730394 0.46129236 0.67232103
0.63321409 0.57168016 0.48713348
0.62046582 0.60610053 0.29834765
0.69246480 0.61923241 0.63391241
0.35435857 0.50500235 0.37241314
0.32987248 0.58254605 0.40043558
0.36278826 0.60482409 0.59568328
0.36406753 0.39544843 0.52041111
0.35472770 0.41838176 0.63339388
0.40312039 0.44742891 0.57716734
0.49082763 0.55765559 0.41125966
0.45757980 0.49950524 0.35106503
0.45990164 0.49615934 0.46931090
0.43687778 0.66130691 0.52359914
0.43869904 0.64726947 0.30172223
0.22474313 0.54168530 0.63411107
0.20501014 0.52260716 0.47842472
0.16196761 0.34129060 0.68760350
0.19788235 0.43735501 0.76134176
0.27237573 0.32562706 0.54851996
0.19331935 0.29389150 0.54394768
0.25410295 0.38367229 0.38211061
0.19920482 0.37036382 0.37604401
0.12714026 0.50890579 0.69601503
0.10465096 0.45536049 0.62249384
0.56774766 0.36902523 0.26346438
0.62250906 0.34239764 0.28984058
0.60947907 0.27458737 0.47694222
0.50426639 0.41203447 0.41848842
0.52193524 0.40091302 0.53045876
0.50637945 0.33041958 0.46545994
0.50100542 0.18445178 0.26327993
0.50105757 0.26169688 0.20455787
0.48990079 0.26042443 0.32067757
0.58921008 0.16116743 0.38352808
0.58771729 0.20716862 0.15288047
0.67077821 0.46191045 0.54075741
0.68046055 0.49028642 0.38342828
0.61220224 0.66149401 0.60412318
0.62336272 0.54643075 0.65915999
0.55956232 0.62462194 0.41573179
0.62632518 0.69427382 0.42613727
0.60405844 0.56767861 0.26842110
0.65203167 0.60967433 0.27420728
0.71387132 0.58200847 0.65165759
0.70947547 0.65828928 0.60662208
position of ions in cartesian coordinates (Angst):
10.64425920 10.90832900 6.33699330
11.02204560 8.72911880 8.53338945
13.76893050 10.60516360 6.17824260
17.61544980 6.74569880 4.64142615
15.69872070 7.58367180 6.94693875
15.31001940 4.75128500 4.01896830
10.07129880 10.24756840 8.00185890
12.29869980 11.75422380 6.27321945
6.91451430 9.91957760 8.34213495
5.24509950 8.25999880 10.19190945
6.79337190 6.94511400 7.85388960
17.47321020 7.41370700 6.39703980
17.13657930 4.96437600 4.37333055
19.46239530 9.81244620 6.90110970
19.19333520 11.98903000 8.96318505
18.27917100 12.50819480 6.12467940
10.17137220 11.45269460 9.13096890
8.48517240 9.80682020 7.88280210
12.34955190 12.63890760 7.70072850
12.30999000 12.77198220 4.95656055
18.33311340 6.43439380 7.41714645
18.15043410 8.91644660 6.47090655
17.59463940 4.19026300 5.78665950
18.02699310 4.22533580 3.17444160
6.32592480 8.34558680 8.81384895
6.83058090 7.19164940 6.14973255
3.81911820 9.22584720 10.08481545
18.99642270 11.43360320 7.30700220
18.61397460 12.12201060 4.47521475
20.77394400 12.38464820 9.50868615
10.63075710 10.10004700 5.58619710
9.89617440 11.65092100 6.00653370
10.88364780 12.09648180 8.93524920
10.92202590 7.90896860 7.80616665
10.64183100 8.36763520 9.50090820
12.09361170 8.94857820 8.65751010
14.72482890 11.15311180 6.16889490
13.72739400 9.99010480 5.26597545
13.79704920 9.92318680 7.03966350
13.10633340 13.22613820 7.85398710
13.16097120 12.94538940 4.52583345
6.74229390 10.83370600 9.51166605
6.15030420 10.45214320 7.17637080
4.85902830 6.82581200 10.31405250
5.93647050 8.74710020 11.42012640
8.17127190 6.51254120 8.22779940
5.79958050 5.87783000 8.15921520
7.62308850 7.67344580 5.73165915
5.97614460 7.40727640 5.64066015
3.81420780 10.17811580 10.44022545
3.13952880 9.10720980 9.33740760
17.03242980 7.38050460 3.95196570
18.67527180 6.84795280 4.34760870
18.28437210 5.49174740 7.15413330
15.12799170 8.24068940 6.27732630
15.65805720 8.01826040 7.95688140
15.19138350 6.60839160 6.98189910
15.03016260 3.68903560 3.94919895
15.03172710 5.23393760 3.06836805
14.69702370 5.20848860 4.81016355
17.67630240 3.22334860 5.75292120
17.63151870 4.14337240 2.29320705
20.12334630 9.23820900 8.11136115
20.41381650 9.80572840 5.75142420
18.36606720 13.22988020 9.06184770
18.70088160 10.92861500 9.88739985
16.78686960 12.49243880 6.23597685
18.78975540 13.88547640 6.39205905
18.12175320 11.35357220 4.02631650
19.56095010 12.19348660 4.11310920
21.41613960 11.64016940 9.77486385
21.28426410 13.16578560 9.09933120
--------------------------------------------------------------------------------------------------------
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 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2378
Maximum index for augmentation-charges 4250 (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) : 0.1619063E+04 (-0.4228129E+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 = 14855.22895913
-Hartree energ DENC = -20373.06713087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76892746
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01828800
eigenvalues EBANDS = -932.69931132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.06310859 eV
energy without entropy = 1619.08139659 energy(sigma->0) = 1619.06920459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321011E+04 (-0.1242037E+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 = 14855.22895913
-Hartree energ DENC = -20373.06713087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76892746
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04762454
eigenvalues EBANDS = -2253.77576555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.05256690 eV
energy without entropy = 298.00494236 energy(sigma->0) = 298.03669206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521811E+03 (-0.6486086E+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 = 14855.22895913
-Hartree energ DENC = -20373.06713087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76892746
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01906605
eigenvalues EBANDS = -2905.92830040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.12852644 eV
energy without entropy = -354.14759249 energy(sigma->0) = -354.13488179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914258E+02 (-0.7880203E+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 = 14855.22895913
-Hartree energ DENC = -20373.06713087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76892746
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045660
eigenvalues EBANDS = -2985.08226613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27110162 eV
energy without entropy = -433.30155822 energy(sigma->0) = -433.28125382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844720E+01 (-0.1842459E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2945155 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42644E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -20373.06713087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76892746
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065661
eigenvalues EBANDS = -2986.92718574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11582121 eV
energy without entropy = -435.14647782 energy(sigma->0) = -435.12604008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4605320E+02 (-0.1504914E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3975147 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21222E+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 = 14855.22895913
-Hartree energ DENC = -20799.90338314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12309035
PAW double counting = 10130.58996218 -9985.10676045
entropy T*S EENTRO = 0.04475436
eigenvalues EBANDS = -2534.28095388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06262586 eV
energy without entropy = -389.10738022 energy(sigma->0) = -389.07754398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3492233E+01 (-0.1262284E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1013749 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -20940.10732540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33230516
PAW double counting = 15041.02113302 -14896.25905974
entropy T*S EENTRO = 0.04702255
eigenvalues EBANDS = -2398.07513350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57039318 eV
energy without entropy = -385.61741573 energy(sigma->0) = -385.58606736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430219E+01 (-0.2650108E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1986262 magnetization
Broyden mixing:
rms(total) = 0.43003E+00 rms(broyden)= 0.42996E+00
rms(prec ) = 0.44848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.2647 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21010.17935741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29835760
PAW double counting = 17265.40923771 -17120.85628987
entropy T*S EENTRO = 0.01607021
eigenvalues EBANDS = -2330.29885677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14017379 eV
energy without entropy = -384.15624400 energy(sigma->0) = -384.14553052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5745268E+00 (-0.6172764E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1696248 magnetization
Broyden mixing:
rms(total) = 0.10452E+00 rms(broyden)= 0.10443E+00
rms(prec ) = 0.12399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.2650 1.0403 1.0403 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21090.41354307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48234453
PAW double counting = 18942.19738560 -18797.94683826
entropy T*S EENTRO = 0.03438694
eigenvalues EBANDS = -2253.39004751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56564703 eV
energy without entropy = -383.60003397 energy(sigma->0) = -383.57710934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5034783E-01 (-0.3589535E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1560114 magnetization
Broyden mixing:
rms(total) = 0.11549E+00 rms(broyden)= 0.11521E+00
rms(prec ) = 0.13260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.2723 1.2997 1.0121 1.0121 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21113.18166460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10054726
PAW double counting = 19012.42429317 -18868.12371531
entropy T*S EENTRO = 0.04051476
eigenvalues EBANDS = -2231.24593920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51529920 eV
energy without entropy = -383.55581396 energy(sigma->0) = -383.52880412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2113587E-01 (-0.2179264E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1553693 magnetization
Broyden mixing:
rms(total) = 0.73421E-01 rms(broyden)= 0.73091E-01
rms(prec ) = 0.87352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
2.2642 1.3452 0.9938 0.9938 0.7831 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21117.44050046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19040003
PAW double counting = 19018.76017811 -18874.44242082
entropy T*S EENTRO = 0.04457862
eigenvalues EBANDS = -2227.07706353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49416333 eV
energy without entropy = -383.53874195 energy(sigma->0) = -383.50902287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1160797E-01 (-0.3500781E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1553186 magnetization
Broyden mixing:
rms(total) = 0.54434E-01 rms(broyden)= 0.54380E-01
rms(prec ) = 0.68856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.1954 2.1954 1.1050 1.1050 0.7362 0.7362 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21125.62670498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34403902
PAW double counting = 19017.79448725 -18873.44438905
entropy T*S EENTRO = 0.04411645
eigenvalues EBANDS = -2219.06476879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48255536 eV
energy without entropy = -383.52667181 energy(sigma->0) = -383.49726084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1132124E-01 (-0.1387964E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1559255 magnetization
Broyden mixing:
rms(total) = 0.71257E-01 rms(broyden)= 0.70983E-01
rms(prec ) = 0.81270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
2.3021 2.3021 1.1382 1.1382 0.8456 0.8456 0.3394 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21145.25303879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67403625
PAW double counting = 18985.61653083 -18841.19573395
entropy T*S EENTRO = 0.04454109
eigenvalues EBANDS = -2199.82823428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47123411 eV
energy without entropy = -383.51577520 energy(sigma->0) = -383.48608114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9051734E-02 (-0.5556137E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1540013 magnetization
Broyden mixing:
rms(total) = 0.32287E-01 rms(broyden)= 0.32062E-01
rms(prec ) = 0.41792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.6619 2.6619 1.0640 1.0640 1.0123 1.0123 0.4761 0.4761 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21152.73806694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81842019
PAW double counting = 18989.53846751 -18845.10720393
entropy T*S EENTRO = 0.04401982
eigenvalues EBANDS = -2192.48848377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46218238 eV
energy without entropy = -383.50620220 energy(sigma->0) = -383.47685565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1978521E-02 (-0.8103076E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1522733 magnetization
Broyden mixing:
rms(total) = 0.19668E-01 rms(broyden)= 0.19570E-01
rms(prec ) = 0.26552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.0422 2.5483 1.0992 1.0992 1.1344 1.1344 0.9962 0.4591 0.4591 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21164.84439729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01526707
PAW double counting = 18975.40314580 -18830.94956253
entropy T*S EENTRO = 0.04459666
eigenvalues EBANDS = -2180.60387534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46416090 eV
energy without entropy = -383.50875756 energy(sigma->0) = -383.47902645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9045667E-02 (-0.4116003E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1503500 magnetization
Broyden mixing:
rms(total) = 0.14921E-01 rms(broyden)= 0.14918E-01
rms(prec ) = 0.20276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.3876 2.5253 1.4323 1.4323 1.1034 1.1034 0.9579 0.9104 0.4628 0.4628
0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21172.20535750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09262140
PAW double counting = 18963.79790656 -18819.33825682
entropy T*S EENTRO = 0.04469550
eigenvalues EBANDS = -2173.33548044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47320657 eV
energy without entropy = -383.51790207 energy(sigma->0) = -383.48810507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1511756E-01 (-0.4933100E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1501118 magnetization
Broyden mixing:
rms(total) = 0.11867E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.15002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
4.4613 2.5066 2.2482 1.0427 1.0427 1.1655 1.1655 0.9188 0.9188 0.4585
0.4585 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21181.19263814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15775191
PAW double counting = 18947.60532265 -18803.14047400
entropy T*S EENTRO = 0.04590118
eigenvalues EBANDS = -2164.43485244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48832412 eV
energy without entropy = -383.53422530 energy(sigma->0) = -383.50362452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8525059E-02 (-0.2968857E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1494104 magnetization
Broyden mixing:
rms(total) = 0.80958E-02 rms(broyden)= 0.80757E-02
rms(prec ) = 0.95848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
4.6342 2.5054 2.3327 1.0831 1.0831 1.1392 1.1392 0.9992 0.6972 0.6972
0.4589 0.4589 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21187.22498226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20341086
PAW double counting = 18939.83462848 -18795.36851141
entropy T*S EENTRO = 0.04646527
eigenvalues EBANDS = -2158.45852485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49684918 eV
energy without entropy = -383.54331446 energy(sigma->0) = -383.51233761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4896839E-02 (-0.6435742E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1492746 magnetization
Broyden mixing:
rms(total) = 0.83465E-02 rms(broyden)= 0.83407E-02
rms(prec ) = 0.95078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
4.7535 2.4556 2.4556 1.1437 1.1437 1.1230 1.1230 0.8415 0.8415 1.0172
0.8250 0.4584 0.4584 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21188.46413937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20363800
PAW double counting = 18941.08555778 -18796.61980409
entropy T*S EENTRO = 0.04715311
eigenvalues EBANDS = -2157.22481619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50174602 eV
energy without entropy = -383.54889913 energy(sigma->0) = -383.51746373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4432572E-02 (-0.3561856E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1492952 magnetization
Broyden mixing:
rms(total) = 0.65153E-02 rms(broyden)= 0.65112E-02
rms(prec ) = 0.76721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
5.1125 2.5030 2.4328 1.3222 1.3222 0.9552 0.9552 1.0892 1.0892 1.0262
0.7772 0.7205 0.4585 0.4585 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21189.51069532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20476084
PAW double counting = 18946.03863590 -18801.57264471
entropy T*S EENTRO = 0.04823964
eigenvalues EBANDS = -2156.18513968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50617859 eV
energy without entropy = -383.55441824 energy(sigma->0) = -383.52225848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3822637E-02 (-0.3845797E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1493848 magnetization
Broyden mixing:
rms(total) = 0.64035E-02 rms(broyden)= 0.63949E-02
rms(prec ) = 0.75228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
5.1922 2.5392 2.3478 1.4308 1.4308 0.9009 0.9009 1.0722 1.0722 1.0769
0.8490 0.8490 0.4585 0.4585 0.2990 0.7399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21190.49800613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20084310
PAW double counting = 18946.30537283 -18801.83795823
entropy T*S EENTRO = 0.04972832
eigenvalues EBANDS = -2155.20064585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51000123 eV
energy without entropy = -383.55972955 energy(sigma->0) = -383.52657734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2878372E-03 (-0.1564419E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1494686 magnetization
Broyden mixing:
rms(total) = 0.57717E-02 rms(broyden)= 0.57708E-02
rms(prec ) = 0.68011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
5.3661 2.5322 2.3519 1.3257 1.4690 1.4690 1.1918 1.0811 1.0811 0.8705
0.8705 0.8796 0.8200 0.4584 0.4584 0.2990 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21190.51046309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20143104
PAW double counting = 18946.17248864 -18801.70469569
entropy T*S EENTRO = 0.04888226
eigenvalues EBANDS = -2155.18802129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50971339 eV
energy without entropy = -383.55859566 energy(sigma->0) = -383.52600748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8660935E-03 (-0.1500692E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495754 magnetization
Broyden mixing:
rms(total) = 0.49927E-02 rms(broyden)= 0.49903E-02
rms(prec ) = 0.59396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
6.0187 2.3573 2.5545 2.5545 1.5393 1.5393 1.2420 1.1231 1.1231 0.8857
0.8857 0.9410 0.9410 0.7177 0.7177 0.4585 0.4585 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21190.76043085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20160233
PAW double counting = 18946.73985905 -18802.27174275
entropy T*S EENTRO = 0.04815191
eigenvalues EBANDS = -2154.93868390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51057949 eV
energy without entropy = -383.55873140 energy(sigma->0) = -383.52663012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3158370E-02 (-0.4898976E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495965 magnetization
Broyden mixing:
rms(total) = 0.29524E-02 rms(broyden)= 0.29081E-02
rms(prec ) = 0.35230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
6.6854 2.7477 3.0842 2.3779 1.6690 1.3302 1.3302 1.1819 1.1819 0.9702
0.9702 0.8785 0.8785 0.7612 0.7630 0.7630 0.4585 0.4585 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21191.46588874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20247948
PAW double counting = 18949.68402408 -18805.21577503
entropy T*S EENTRO = 0.04596767
eigenvalues EBANDS = -2154.23521005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51373786 eV
energy without entropy = -383.55970553 energy(sigma->0) = -383.52906042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2583243E-02 (-0.5458531E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1494484 magnetization
Broyden mixing:
rms(total) = 0.32821E-02 rms(broyden)= 0.32729E-02
rms(prec ) = 0.36134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
6.8792 2.8907 3.2056 2.3368 2.0010 1.2589 1.2589 1.2050 1.2050 1.0110
1.0110 0.8589 0.8589 0.8003 0.8003 0.7652 0.2990 0.4585 0.4585 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21191.85093834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19775885
PAW double counting = 18949.87667528 -18805.40851878
entropy T*S EENTRO = 0.04470838
eigenvalues EBANDS = -2153.84667121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51632110 eV
energy without entropy = -383.56102948 energy(sigma->0) = -383.53122389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1287017E-02 (-0.1171956E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1493841 magnetization
Broyden mixing:
rms(total) = 0.37739E-02 rms(broyden)= 0.37704E-02
rms(prec ) = 0.39962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
7.0014 2.9335 3.1905 2.2680 2.0444 1.1712 1.1712 1.2398 1.2398 1.0167
1.0167 0.8584 0.8584 0.9384 0.9384 0.7673 0.2990 0.4585 0.4585 0.4936
0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21191.92724212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19589298
PAW double counting = 18950.09420366 -18805.62592026
entropy T*S EENTRO = 0.04406490
eigenvalues EBANDS = -2153.76927201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51760812 eV
energy without entropy = -383.56167302 energy(sigma->0) = -383.53229642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5104400E-03 (-0.3019590E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1494746 magnetization
Broyden mixing:
rms(total) = 0.33673E-02 rms(broyden)= 0.33666E-02
rms(prec ) = 0.35755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
7.2950 3.0546 3.2190 2.3801 1.8153 1.8153 1.6474 1.6474 1.3438 1.0994
1.0994 0.8596 0.8596 0.9474 0.9474 0.7452 0.2990 0.4585 0.4585 0.5865
0.5865 0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21191.95548734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19494140
PAW double counting = 18949.55153661 -18805.08293288
entropy T*S EENTRO = 0.04379109
eigenvalues EBANDS = -2153.74063218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51811856 eV
energy without entropy = -383.56190965 energy(sigma->0) = -383.53271559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2238077E-02 (-0.1505119E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495262 magnetization
Broyden mixing:
rms(total) = 0.15044E-02 rms(broyden)= 0.14912E-02
rms(prec ) = 0.16733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
7.6448 3.0755 3.8836 2.6023 2.6023 2.1723 1.4012 1.4012 1.1774 1.1774
1.1045 1.1045 0.8552 0.8552 0.7989 0.7989 0.7789 0.7202 0.7202 0.2990
0.4585 0.4585 0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21191.96809235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19114405
PAW double counting = 18949.22384456 -18804.75496848
entropy T*S EENTRO = 0.04261853
eigenvalues EBANDS = -2153.72556767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52035663 eV
energy without entropy = -383.56297516 energy(sigma->0) = -383.53456281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1357561E-02 (-0.1983246E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495695 magnetization
Broyden mixing:
rms(total) = 0.12733E-02 rms(broyden)= 0.12695E-02
rms(prec ) = 0.13571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
7.8395 4.2847 3.0687 2.5705 2.5705 1.7851 1.3848 1.3848 1.3486 1.3486
1.0513 1.0513 0.9798 0.9798 0.8703 0.8703 0.8132 0.2990 0.4585 0.4585
0.6712 0.6291 0.6291 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21191.99270991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18814361
PAW double counting = 18949.25707766 -18804.78814155
entropy T*S EENTRO = 0.04222511
eigenvalues EBANDS = -2153.69897384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52171420 eV
energy without entropy = -383.56393931 energy(sigma->0) = -383.53578923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1527671E-03 (-0.2144496E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1494873 magnetization
Broyden mixing:
rms(total) = 0.76470E-03 rms(broyden)= 0.76402E-03
rms(prec ) = 0.85108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
7.9774 4.4108 3.0650 2.6149 2.6149 2.1641 1.4094 1.4094 1.2405 1.2405
1.1227 1.1227 0.9583 0.9583 0.8604 0.8604 0.8177 0.8177 0.2990 0.4585
0.4585 0.7469 0.6993 0.6993 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.02236884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18797896
PAW double counting = 18949.73841527 -18805.26977540
entropy T*S EENTRO = 0.04233639
eigenvalues EBANDS = -2153.66911807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52186696 eV
energy without entropy = -383.56420335 energy(sigma->0) = -383.53597909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1926809E-03 (-0.1028605E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1494255 magnetization
Broyden mixing:
rms(total) = 0.41429E-03 rms(broyden)= 0.41396E-03
rms(prec ) = 0.49476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
8.2080 4.9036 3.0608 2.6181 2.6181 2.0454 1.4772 1.4772 1.2794 1.2794
1.3335 1.3335 1.0840 1.0840 0.8417 0.8417 0.8772 0.8772 0.2990 0.4585
0.4585 0.6798 0.6798 0.7489 0.7350 0.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.03775043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18791480
PAW double counting = 18949.78312086 -18805.31461070
entropy T*S EENTRO = 0.04242847
eigenvalues EBANDS = -2153.65382738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52205964 eV
energy without entropy = -383.56448812 energy(sigma->0) = -383.53620247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1501782E-03 (-0.9537040E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494090 magnetization
Broyden mixing:
rms(total) = 0.38721E-03 rms(broyden)= 0.38635E-03
rms(prec ) = 0.43355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
8.3454 5.0876 3.0571 2.7719 2.7719 2.3034 1.6905 1.6905 1.3782 1.3782
1.2751 1.2751 1.0389 1.0389 0.8542 0.8542 0.9035 0.9035 0.8161 0.8161
0.2990 0.4585 0.4585 0.7253 0.6855 0.6855 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.05582076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18776754
PAW double counting = 18949.81768539 -18805.34924061
entropy T*S EENTRO = 0.04258800
eigenvalues EBANDS = -2153.63585411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52220982 eV
energy without entropy = -383.56479782 energy(sigma->0) = -383.53640582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1088720E-03 (-0.1496965E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1493869 magnetization
Broyden mixing:
rms(total) = 0.42076E-03 rms(broyden)= 0.41934E-03
rms(prec ) = 0.44384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
8.4785 5.0820 3.0554 2.7519 2.7519 2.0504 2.0504 1.7824 1.3603 1.3603
1.2209 1.2209 1.0675 1.0675 1.1240 1.1240 0.8471 0.8471 0.8676 0.8676
0.2990 0.4585 0.4585 0.8201 0.6773 0.6773 0.7060 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.07564447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18784779
PAW double counting = 18949.74333238 -18805.27494752
entropy T*S EENTRO = 0.04286582
eigenvalues EBANDS = -2153.61643743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52231869 eV
energy without entropy = -383.56518452 energy(sigma->0) = -383.53660730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2898770E-04 (-0.1118205E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1493887 magnetization
Broyden mixing:
rms(total) = 0.52113E-03 rms(broyden)= 0.52044E-03
rms(prec ) = 0.54357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6235
8.5005 5.1500 3.0545 2.6893 2.6893 2.4471 2.4471 1.8859 1.3391 1.3391
1.2555 1.2555 1.1463 1.1463 1.0461 1.0461 0.8593 0.8593 0.8645 0.8645
0.2990 0.8148 0.4585 0.4585 0.6818 0.6818 0.6632 0.6632 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.08480769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18774910
PAW double counting = 18949.70656141 -18805.23812117
entropy T*S EENTRO = 0.04301321
eigenvalues EBANDS = -2153.60740728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52234768 eV
energy without entropy = -383.56536089 energy(sigma->0) = -383.53668542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2123355E-04 (-0.3469910E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1493835 magnetization
Broyden mixing:
rms(total) = 0.40038E-03 rms(broyden)= 0.39961E-03
rms(prec ) = 0.41865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
8.6238 5.1453 3.0539 3.1040 3.1040 2.5648 2.5648 1.3368 1.3368 1.5091
1.5091 1.1956 1.1956 1.2098 0.9863 0.9863 1.0253 1.0253 0.8578 0.8578
0.2990 0.4585 0.4585 0.6874 0.6874 0.7957 0.7957 0.7749 0.6784 0.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.09459399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18776395
PAW double counting = 18949.67070074 -18805.20226812
entropy T*S EENTRO = 0.04315343
eigenvalues EBANDS = -2153.59778966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52236892 eV
energy without entropy = -383.56552235 energy(sigma->0) = -383.53675339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2054703E-04 (-0.4170478E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1493907 magnetization
Broyden mixing:
rms(total) = 0.25927E-03 rms(broyden)= 0.25803E-03
rms(prec ) = 0.27302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
8.5917 5.0797 3.0536 3.6573 3.6573 2.4773 2.4773 1.6014 1.6014 1.4066
1.4066 1.2430 1.2430 1.1908 1.0665 1.0665 1.0078 1.0078 0.8628 0.8628
0.2990 0.4585 0.4585 0.7746 0.7746 0.6866 0.6866 0.8011 0.6809 0.6809
0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.10437715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18762379
PAW double counting = 18949.62570699 -18805.15724777
entropy T*S EENTRO = 0.04329061
eigenvalues EBANDS = -2153.58805065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52238946 eV
energy without entropy = -383.56568007 energy(sigma->0) = -383.53681966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1952229E-04 (-0.2964414E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1493955 magnetization
Broyden mixing:
rms(total) = 0.95633E-04 rms(broyden)= 0.90920E-04
rms(prec ) = 0.10698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
8.7000 5.1684 4.1099 4.1099 3.0535 2.5141 2.5141 1.7599 1.7599 1.3753
1.3753 1.2256 1.2256 1.1729 1.1729 1.1026 1.1026 0.2990 0.8559 0.8559
0.9051 0.9051 0.9681 0.4585 0.4585 0.6846 0.6846 0.8103 0.8103 0.7274
0.6906 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.11574587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18756707
PAW double counting = 18949.67390975 -18805.20545704
entropy T*S EENTRO = 0.04344835
eigenvalues EBANDS = -2153.57679598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52240898 eV
energy without entropy = -383.56585733 energy(sigma->0) = -383.53689177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1775486E-04 (-0.3068050E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1493987 magnetization
Broyden mixing:
rms(total) = 0.94429E-04 rms(broyden)= 0.93569E-04
rms(prec ) = 0.10274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
8.7301 5.2130 4.2683 4.2683 3.0535 2.5666 2.5666 1.8049 1.8049 1.3183
1.3183 1.3659 1.3659 1.1688 1.1688 1.0993 1.0709 1.0709 0.8564 0.8564
0.9076 0.9076 0.2990 0.4585 0.4585 0.6854 0.6854 0.7902 0.7902 0.7472
0.6190 0.6190 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.12086354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18756602
PAW double counting = 18949.71315095 -18805.24469806
entropy T*S EENTRO = 0.04349232
eigenvalues EBANDS = -2153.57173916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52242674 eV
energy without entropy = -383.56591906 energy(sigma->0) = -383.53692418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6160775E-05 (-0.7964912E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1493987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.22895913
-Hartree energ DENC = -21192.12200461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18764218
PAW double counting = 18949.71707397 -18805.24864003
entropy T*S EENTRO = 0.04346987
eigenvalues EBANDS = -2153.57063902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52243290 eV
energy without entropy = -383.56590278 energy(sigma->0) = -383.53692286
--------------------------------------------------------------------------------------------------------
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 -57.6036 2 -57.5260 3 -57.8972 4 -57.6972 5 -57.6018
6 -58.0290 7 -93.1748 8 -93.4590 9 -93.3047 10 -93.0242
11 -92.9759 12 -93.2310 13 -93.5943 14 -93.2730 15 -93.0230
16 -93.1383 17 -79.4767 18 -79.9272 19 -80.3984 20 -80.1493
21 -79.5552 22 -79.9122 23 -80.5112 24 -80.2850 25 -72.1938
26 -72.3713 27 -72.5176 28 -72.1297 29 -72.5547 30 -72.4310
31 -41.7109 32 -41.6326 33 -43.5353 34 -41.3381 35 -41.2839
36 -41.3665 37 -41.7027 38 -41.7482 39 -41.6830 40 -44.7504
41 -44.5751 42 -40.0618 43 -39.9626 44 -40.0249 45 -40.0224
46 -39.9298 47 -40.0133 48 -43.0796 49 -43.0939 50 -43.2109
51 -43.2229 52 -41.8251 53 -41.7282 54 -43.6289 55 -41.4615
56 -41.4032 57 -41.4694 58 -41.8127 59 -41.8654 60 -41.8002
61 -44.8189 62 -44.7185 63 -40.0449 64 -39.9963 65 -40.0846
66 -40.0487 67 -40.1158 68 -40.1210 69 -43.2723 70 -43.2609
71 -43.1367 72 -43.1465
E-fermi : -5.3652 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0692 2.00000
2 -24.9125 2.00000
3 -24.5035 2.00000
4 -24.4065 2.00000
5 -24.2543 2.00000
6 -24.2146 2.00000
7 -23.7268 2.00000
8 -23.6890 2.00000
9 -20.7648 2.00000
10 -20.7003 2.00000
11 -20.5659 2.00000
12 -20.5145 2.00000
13 -19.7804 2.00000
14 -19.7507 2.00000
15 -17.3287 2.00000
16 -17.2291 2.00000
17 -16.8457 2.00000
18 -16.7326 2.00000
19 -16.4356 2.00000
20 -16.3442 2.00000
21 -13.7428 2.00000
22 -13.7375 2.00000
23 -13.4577 2.00000
24 -13.3330 2.00000
25 -12.9915 2.00000
26 -12.9886 2.00000
27 -12.5422 2.00000
28 -12.4098 2.00000
29 -12.4057 2.00000
30 -12.3449 2.00000
31 -11.8132 2.00000
32 -11.7700 2.00000
33 -11.6575 2.00000
34 -11.6238 2.00000
35 -11.5453 2.00000
36 -11.4871 2.00000
37 -10.7061 2.00000
38 -10.6474 2.00000
39 -10.3144 2.00000
40 -10.2425 2.00000
41 -10.0451 2.00000
42 -9.9838 2.00000
43 -9.8805 2.00000
44 -9.8274 2.00000
45 -9.8011 2.00000
46 -9.7905 2.00000
47 -9.7115 2.00000
48 -9.6353 2.00000
49 -9.5274 2.00000
50 -9.4936 2.00000
51 -9.3837 2.00000
52 -9.3416 2.00000
53 -9.2598 2.00000
54 -9.1837 2.00000
55 -9.1596 2.00000
56 -9.1092 2.00000
57 -8.8417 2.00000
58 -8.8178 2.00000
59 -8.7481 2.00000
60 -8.6944 2.00000
61 -8.6308 2.00000
62 -8.4951 2.00000
63 -8.3026 2.00000
64 -8.2694 2.00000
65 -8.2166 2.00000
66 -8.1520 2.00000
67 -8.0257 2.00000
68 -8.0100 2.00000
69 -7.8527 2.00000
70 -7.7849 2.00000
71 -7.7263 2.00000
72 -7.5758 2.00000
73 -7.4750 2.00000
74 -7.3902 2.00000
75 -7.3176 2.00000
76 -7.2710 2.00000
77 -7.2100 2.00000
78 -7.1204 2.00000
79 -7.0713 2.00000
80 -7.0311 2.00000
81 -6.8815 2.00000
82 -6.8364 2.00000
83 -6.7319 2.00000
84 -6.6501 2.00000
85 -6.2774 2.00000
86 -6.2484 2.00000
87 -6.0387 2.00002
88 -6.0302 2.00003
89 -5.7572 2.01817
90 -5.5910 2.06771
91 -5.5442 2.02089
92 -5.4980 1.89319
93 -0.9321 -0.00000
94 -0.7165 -0.00000
95 -0.5343 -0.00000
96 -0.4763 -0.00000
97 -0.2984 -0.00000
98 -0.2749 -0.00000
99 -0.1094 -0.00000
100 -0.0397 0.00000
101 0.0476 0.00000
102 0.1991 0.00000
103 0.2198 0.00000
104 0.2446 0.00000
105 0.2937 0.00000
106 0.3517 0.00000
107 0.4095 0.00000
108 0.4258 0.00000
109 0.4807 0.00000
110 0.4906 0.00000
111 0.5279 0.00000
112 0.5775 0.00000
113 0.6079 0.00000
114 0.6682 0.00000
115 0.7075 0.00000
116 0.7136 0.00000
117 0.7421 0.00000
118 0.7760 0.00000
119 0.8171 0.00000
120 0.8360 0.00000
121 0.8501 0.00000
122 0.8839 0.00000
123 0.9157 0.00000
124 0.9253 0.00000
125 0.9968 0.00000
126 1.0179 0.00000
127 1.0568 0.00000
128 1.0650 0.00000
129 1.0854 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 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 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 8.440
-0.001 -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 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.080 1.332 -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 3062.24783 5548.11165 6244.85713 1029.25271 1064.20142 -902.51471
Hartree 5136.46925 7573.83094 8481.82658 801.55969 900.13123 -861.10290
E(xc) -724.10683 -723.62015 -724.12972 0.69454 0.40423 0.00874
Local -10179.28241-15084.37434-16731.41967 -1788.16283 -1951.13203 1776.20712
n-local -63.32778 -63.67163 -66.50596 0.35459 0.52440 1.17995
augment 10.06267 9.31169 11.92464 -2.14783 -0.60070 -0.50167
Kinetic 2734.34513 2716.86789 2759.13441 -41.69649 -13.48207 -13.05097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8293913 -10.7812134 -11.5498521 -0.1456192 0.0464839 0.2255669
in kB -1.9278450 -1.9192684 -2.0561012 -0.0259231 0.0082750 0.0401554
external PRESSURE = -1.9677382 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.883E+02 0.163E+02 -.113E+03 -.137E+01 0.191E+00 -.338E+01 -.554E-04 -.114E-03 -.338E-04
-.253E+02 0.126E+03 -.784E+02 0.236E+02 -.123E+03 0.776E+02 0.173E+01 -.247E+01 0.785E+00 -.235E-05 -.567E-04 0.156E-03
-.437E+02 0.811E+01 0.435E+02 0.415E+02 -.630E+01 -.431E+02 0.228E+01 -.182E+01 -.417E+00 -.102E-03 -.873E-04 0.370E-04
-.653E+02 -.788E+01 0.123E+03 0.641E+02 0.640E+01 -.120E+03 0.113E+01 0.148E+01 -.326E+01 -.961E-04 0.170E-04 0.882E-05
0.823E+02 0.448E+02 -.655E+02 -.793E+02 -.449E+02 0.646E+02 -.303E+01 0.106E+00 0.866E+00 -.980E-04 0.534E-04 0.146E-03
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.895E+02 -.719E+02 -.295E+01 -.214E+00 -.837E+00 -.375E-04 0.610E-04 -.304E-04
0.122E+02 0.209E+02 -.246E+01 -.859E+01 -.211E+02 0.241E+01 -.361E+01 0.173E+00 0.580E-01 -.545E-04 -.137E-03 0.298E-04
0.668E+01 -.261E+02 0.580E+02 -.604E+01 0.227E+02 -.589E+02 -.646E+00 0.339E+01 0.853E+00 -.631E-04 -.141E-03 0.258E-04
0.175E+03 -.127E+03 -.125E+02 -.177E+03 0.129E+03 0.131E+02 0.233E+01 -.205E+01 -.600E+00 -.707E-05 -.174E-03 -.584E-04
0.918E+02 0.759E+02 -.134E+03 -.922E+02 -.768E+02 0.137E+03 0.392E+00 0.883E+00 -.222E+01 0.190E-03 -.237E-05 -.855E-04
0.629E+02 0.183E+03 -.163E+02 -.624E+02 -.186E+03 0.157E+02 -.555E+00 0.237E+01 0.690E+00 0.148E-04 0.109E-03 -.367E-03
-.153E+00 0.371E+02 0.725E+01 -.216E+01 -.395E+02 -.745E+01 0.234E+01 0.239E+01 0.196E+00 -.108E-03 0.330E-04 0.122E-03
0.131E+02 0.520E+02 0.767E+02 -.155E+02 -.500E+02 -.777E+02 0.246E+01 -.199E+01 0.964E+00 -.465E-04 -.924E-05 0.207E-04
-.231E+03 0.126E+02 -.189E+02 0.234E+03 -.126E+02 0.197E+02 -.334E+01 0.172E-01 -.834E+00 -.596E-04 -.951E-04 0.134E-03
-.149E+02 -.747E+02 -.133E+03 0.141E+02 0.752E+02 0.135E+03 0.729E+00 -.504E+00 -.234E+01 -.254E-03 -.138E-03 0.214E-03
-.110E+02 -.177E+03 0.184E+02 0.103E+02 0.178E+03 -.193E+02 0.796E+00 -.156E+01 0.779E+00 -.559E-04 -.150E-03 0.431E-04
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.157E+01 -.286E+02 0.330E-04 -.143E-03 0.195E-03
0.145E+03 -.352E+01 0.477E+02 -.144E+03 -.649E+01 -.587E+02 -.102E+01 0.100E+02 0.110E+02 -.665E-04 -.221E-03 -.535E-04
-.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.788E+01 -.172E+02 -.410E-04 -.128E-03 0.156E-03
0.807E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.118E+02 0.712E+01 -.126E-03 -.242E-03 0.110E-04
-.223E+03 0.144E+03 -.255E+03 0.241E+03 -.126E+03 0.284E+03 -.180E+02 -.173E+02 -.291E+02 -.975E-04 -.442E-04 0.282E-03
-.934E+02 -.567E+02 0.224E+02 0.811E+02 0.678E+02 -.287E+02 0.123E+02 -.110E+02 0.635E+01 -.643E-04 0.858E-04 0.202E-03
-.955E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.475E+01 -.246E+02 -.251E+02 -.427E-04 -.118E-03 0.214E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.333E+02 0.103E+02 -.142E+02 -.649E-04 0.131E-04 -.241E-04
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.550E+02 -.287E+00 0.158E+01 -.637E+00 0.772E-04 -.114E-03 -.229E-03
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.240E+01 0.154E+02 -.257E+01 0.256E-04 -.851E-04 -.159E-03
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.209E+02 0.795E+02 -.284E+00 0.963E+01 -.935E+01 0.481E-04 0.446E-04 -.164E-03
-.110E+03 -.961E+02 -.412E+02 0.111E+03 0.969E+02 0.413E+02 -.596E+00 -.786E+00 -.443E-01 -.287E-03 -.223E-03 0.970E-04
-.832E+02 -.128E+03 0.178E+03 0.753E+02 0.142E+03 -.177E+03 0.782E+01 -.135E+02 -.177E+00 -.189E-03 -.698E-04 0.588E-03
-.174E+03 -.929E+02 -.125E+03 0.164E+03 0.968E+02 0.136E+03 0.102E+02 -.384E+01 -.108E+02 0.359E-03 -.546E-04 0.177E-03
0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.117E+00 0.384E+01 0.361E+01 -.246E-04 -.335E-04 -.210E-04
0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 -.292E-04 -.214E-04 -.110E-04
-.389E+02 -.851E+02 -.287E+02 0.447E+02 0.905E+02 0.273E+02 -.580E+01 -.540E+01 0.144E+01 0.350E-04 0.973E-05 0.175E-04
0.269E+01 0.718E+02 0.267E+02 -.317E+01 -.759E+02 -.302E+02 0.483E+00 0.404E+01 0.350E+01 -.198E-04 -.239E-04 0.419E-05
0.126E+02 0.438E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.184E+01 0.179E+01 -.474E+01 -.120E-04 -.190E-04 0.783E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.316E+02 -.521E+01 -.102E+01 -.652E+00 0.192E-04 -.542E-05 0.508E-04
-.507E+02 -.347E+02 0.778E+01 0.554E+02 0.373E+02 -.781E+01 -.470E+01 -.260E+01 0.238E-01 -.707E-04 -.535E-04 0.236E-04
0.110E+01 0.326E+02 0.653E+02 -.128E+01 -.356E+02 -.697E+02 0.172E+00 0.301E+01 0.443E+01 -.350E-04 0.183E-05 0.271E-04
-.799E+01 0.335E+02 -.424E+02 0.815E+01 -.368E+02 0.466E+02 -.192E+00 0.338E+01 -.424E+01 -.256E-04 0.412E-05 0.103E-04
-.727E+02 -.916E+02 -.360E+02 0.790E+02 0.967E+02 0.375E+02 -.637E+01 -.510E+01 -.151E+01 -.154E-04 -.217E-04 0.310E-04
-.727E+02 -.481E+02 0.714E+02 0.798E+02 0.497E+02 -.753E+02 -.716E+01 -.163E+01 0.387E+01 -.532E-04 -.477E-04 0.132E-04
0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.309E+00 -.192E+01 -.241E+01 0.119E-04 -.781E-05 0.204E-04
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.786E-05 -.392E-04 -.314E-04
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 0.426E-04 0.312E-07 -.166E-04
0.232E+01 -.336E+01 -.554E+02 -.878E+00 0.435E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.656E-04 -.204E-05 0.171E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.780E+00 -.174E-04 0.168E-04 -.245E-04
0.397E+02 0.564E+02 -.510E+01 -.417E+02 -.587E+02 0.573E+01 0.205E+01 0.225E+01 -.631E+00 0.344E-04 0.348E-04 -.490E-04
-.349E+02 -.110E+02 0.612E+02 0.405E+02 0.143E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 -.153E-03 -.819E-04 0.628E-04
0.835E+02 0.106E+01 0.623E+02 -.895E+02 0.361E+00 -.659E+02 0.602E+01 -.142E+01 0.364E+01 0.156E-03 -.286E-04 0.839E-04
0.335E+02 -.777E+02 -.370E+02 -.336E+02 0.844E+02 0.396E+02 0.638E-01 -.674E+01 -.262E+01 0.114E-04 0.144E-04 -.214E-04
0.835E+02 0.408E+01 0.469E+02 -.883E+02 -.496E+01 -.521E+02 0.486E+01 0.884E+00 0.523E+01 -.486E-08 0.102E-04 -.473E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.305E+01 0.328E+01 -.365E-04 -.172E-06 -.637E-05
-.829E+02 -.477E+01 0.438E+02 0.880E+02 0.528E+01 -.452E+02 -.506E+01 -.512E+00 0.143E+01 -.180E-04 -.930E-05 0.705E-05
-.314E+02 0.101E+03 -.195E+02 0.311E+02 -.109E+03 0.175E+02 0.275E+00 0.780E+01 0.200E+01 -.131E-04 -.318E-04 0.380E-04
0.392E+02 -.174E+02 0.298E+02 -.420E+02 0.207E+02 -.331E+02 0.284E+01 -.326E+01 0.326E+01 -.284E-04 0.788E-05 0.242E-04
0.135E+02 -.890E+01 -.742E+02 -.137E+02 0.110E+02 0.792E+02 0.213E+00 -.212E+01 -.495E+01 -.242E-04 0.104E-04 0.548E-04
0.453E+02 0.615E+02 -.200E+02 -.478E+02 -.663E+02 0.203E+02 0.251E+01 0.474E+01 -.224E+00 -.215E-04 0.117E-04 0.422E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 -.363E-05 0.122E-04 0.408E-05
0.362E+02 -.762E+01 0.678E+02 -.376E+02 0.995E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 -.159E-04 0.267E-04 -.258E-04
0.582E+02 0.315E+01 -.239E+02 -.612E+02 -.933E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.151E-04 0.173E-04 0.760E-05
-.217E+02 0.126E+03 -.137E+02 0.225E+02 -.135E+03 0.136E+02 -.786E+00 0.825E+01 0.900E-01 -.864E-05 -.629E-05 0.403E-04
0.160E+02 0.302E+02 0.111E+03 -.192E+02 -.310E+02 -.119E+03 0.317E+01 0.824E+00 0.763E+01 -.140E-04 0.139E-04 -.973E-05
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.519E-05 -.743E-05 0.552E-04
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.206E+01 -.358E+02 -.197E+01 0.150E-01 0.237E+01 -.103E-04 -.128E-04 0.532E-04
0.114E+02 -.512E+02 -.264E+02 -.131E+02 0.537E+02 0.266E+02 0.169E+01 -.254E+01 -.267E+00 -.544E-04 -.117E-04 0.533E-04
0.158E+01 0.142E+02 -.519E+02 -.261E+01 -.164E+02 0.539E+02 0.104E+01 0.219E+01 -.194E+01 -.699E-04 -.590E-04 0.544E-04
0.251E+02 -.338E+02 0.141E+01 -.281E+02 0.338E+02 -.118E+01 0.299E+01 0.134E-01 -.229E+00 0.145E-04 -.551E-04 0.144E-04
-.229E+02 -.643E+02 0.758E+00 0.240E+02 0.671E+02 -.225E+00 -.103E+01 -.285E+01 -.530E+00 -.784E-06 -.477E-04 0.234E-04
0.195E+02 0.331E+02 0.658E+02 -.230E+02 -.385E+02 -.691E+02 0.354E+01 0.537E+01 0.323E+01 -.144E-04 0.250E-04 0.849E-04
-.893E+02 -.247E+02 0.533E+02 0.960E+02 0.253E+02 -.559E+02 -.670E+01 -.594E+00 0.263E+01 -.794E-04 -.176E-04 0.904E-04
-.783E+02 0.417E+02 -.378E+02 0.828E+02 -.469E+02 0.398E+02 -.449E+01 0.521E+01 -.198E+01 0.120E-03 -.111E-03 0.616E-04
-.672E+02 -.726E+02 0.137E+02 0.708E+02 0.781E+02 -.165E+02 -.356E+01 -.554E+01 0.278E+01 0.108E-03 0.869E-04 -.170E-04
-----------------------------------------------------------------------------------------------
-.426E+02 0.218E+02 0.926E+02 -.568E-13 -.327E-12 -.959E-13 0.426E+02 -.219E+02 -.926E+02 -.155E-02 -.258E-02 0.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64426 10.90833 6.33699 -0.008247 0.003598 -0.003496
11.02205 8.72912 8.53339 0.000009 -0.003426 0.000719
13.76893 10.60516 6.17824 0.010140 -0.003724 -0.000503
17.61545 6.74570 4.64143 0.004169 -0.001815 -0.001109
15.69872 7.58367 6.94694 -0.009805 -0.011786 -0.001402
15.31002 4.75128 4.01897 -0.004574 -0.000346 0.002666
10.07130 10.24757 8.00186 0.029761 0.003282 0.009816
12.29870 11.75422 6.27322 -0.005313 0.014623 -0.005250
6.91451 9.91958 8.34213 0.016814 -0.001914 -0.006436
5.24510 8.26000 10.19191 -0.000767 -0.005397 0.002153
6.79337 6.94511 7.85389 0.002871 0.002201 0.003192
17.47321 7.41371 6.39704 0.026545 0.004669 -0.005015
17.13658 4.96438 4.37333 -0.003902 -0.003564 -0.002617
19.46240 9.81245 6.90111 0.005800 0.005465 0.007817
19.19334 11.98903 8.96319 -0.125920 -0.035255 -0.020355
18.27917 12.50819 6.12468 0.025620 -0.021590 -0.132582
10.17137 11.45269 9.13097 -0.016540 -0.014050 0.003384
8.48517 9.80682 7.88280 -0.023082 -0.006138 0.001353
12.34955 12.63891 7.70073 -0.013516 0.009814 0.009260
12.30999 12.77198 4.95656 -0.029667 0.021622 0.006456
18.33311 6.43439 7.41715 0.025440 -0.027227 -0.002469
18.15043 8.91645 6.47091 -0.005612 -0.008310 0.001637
17.59464 4.19026 5.78666 0.003603 -0.004375 0.003487
18.02699 4.22534 3.17444 0.003177 0.000911 -0.018115
6.32592 8.34559 8.81385 -0.004381 0.002584 -0.003196
6.83058 7.19165 6.14973 -0.011255 -0.003564 -0.004809
3.81912 9.22585 10.08482 -0.002505 -0.003367 -0.004838
18.99642 11.43360 7.30700 0.008231 0.012526 0.022425
18.61397 12.12201 4.47521 -0.072468 0.014899 0.115634
20.77394 12.38465 9.50869 0.155502 0.044474 0.021903
10.63076 10.10005 5.58620 0.004789 -0.001183 -0.002143
9.89617 11.65092 6.00653 -0.012730 0.002009 -0.001866
10.88365 12.09648 8.93525 0.009626 0.005026 -0.005946
10.92203 7.90897 7.80617 0.000559 -0.002845 0.000662
10.64183 8.36764 9.50091 0.001817 0.000784 0.000052
12.09361 8.94858 8.65751 -0.006378 0.000320 -0.001478
14.72483 11.15311 6.16889 -0.002038 0.023566 -0.004248
13.72739 9.99010 5.26598 -0.014535 0.010491 -0.011341
13.79705 9.92319 7.03966 -0.025473 0.013501 0.014283
13.10633 13.22614 7.85399 0.003579 0.008902 0.000218
13.16097 12.94539 4.52583 0.012294 0.006037 -0.005360
6.74229 10.83371 9.51167 0.000004 -0.001692 -0.001039
6.15030 10.45214 7.17637 -0.001283 -0.001230 -0.002888
4.85903 6.82581 10.31405 0.002157 0.000757 0.004518
5.93647 8.74710 11.42013 0.003316 0.004814 -0.000999
8.17127 6.51254 8.22780 0.001124 -0.002505 -0.000880
5.79958 5.87783 8.15922 -0.006575 -0.006441 0.000626
7.62309 7.67345 5.73166 0.001849 -0.000321 -0.000282
5.97614 7.40728 5.64066 0.001822 -0.000414 0.001306
3.81421 10.17812 10.44023 0.000579 0.002901 -0.001123
3.13953 9.10721 9.33741 0.006008 0.000937 0.007484
17.03243 7.38050 3.95197 0.004172 0.001825 0.004992
18.67527 6.84795 4.34761 0.001589 0.001828 -0.002942
18.28437 5.49175 7.15413 0.008536 0.004627 0.006627
15.12799 8.24069 6.27733 0.005181 -0.004960 -0.029900
15.65806 8.01826 7.95688 0.008230 -0.008392 0.019732
15.19138 6.60839 6.98190 0.010319 -0.037069 0.011618
15.03016 3.68904 3.94920 0.007876 -0.002595 0.003755
15.03173 5.23394 3.06837 -0.001606 0.000953 0.002432
14.69702 5.20849 4.81016 -0.000993 -0.000301 0.005963
17.67630 3.22335 5.75292 0.006053 0.009598 -0.004435
17.63152 4.14337 2.29321 0.002368 0.004742 0.010652
20.12335 9.23821 8.11136 -0.002559 0.000735 -0.006600
20.41382 9.80573 5.75142 -0.000035 -0.002376 -0.003569
18.36607 13.22988 9.06185 0.009422 -0.004040 -0.009496
18.70088 10.92861 9.88740 0.006389 0.000698 -0.005675
16.78687 12.49244 6.23598 -0.004946 0.006407 0.006928
18.78976 13.88548 6.39206 -0.004011 -0.007463 0.001785
18.12175 11.35357 4.02632 -0.014576 -0.008269 -0.008267
19.56095 12.19349 4.11311 0.053489 0.000940 -0.013680
21.41614 11.64017 9.77486 -0.029292 0.030919 -0.007834
21.28426 13.16579 9.09933 -0.026245 -0.036041 0.028643
-----------------------------------------------------------------------------------
total drift: -0.011899 -0.034481 0.017740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5224329004 eV
energy without entropy= -383.5659027753 energy(sigma->0) = -383.53692286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.672 1.506 0.017 2.196
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 1.960
8 0.672 0.961 0.318 1.951
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.961 0.335 1.963
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 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 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.962 2.236 0.014 3.212
30 0.964 2.236 0.014 3.213
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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 317.200
User time (sec): 311.389
System time (sec): 5.811
Elapsed time (sec): 317.358
Maximum memory used (kb): 2887384.
Average memory used (kb): N/A
Minor page faults: 285138
Major page faults: 0
Voluntary context switches: 3717