iterations/neb0_image03_iter68_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 12:45:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.66 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.51 27 1.73 25 1.75
11 0.367 0.423 0.473- 47 1.48 46 1.48 26 1.72 25 1.76
12 0.614 0.574 0.452- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.650 0.725 0.453- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.72 28 1.73
16 0.574 0.366 0.573- 67 1.50 68 1.50 29 1.72 28 1.79
17 0.274 0.523 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.343- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.66
22 0.634 0.499 0.475- 14 1.64 12 1.65
23 0.647 0.714 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.98 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.01 48 1.02 11 1.72
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79
29 0.609 0.385 0.659- 69 0.96 70 0.97 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.04 15 1.72
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.375 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.467 0.424 0.401- 10 1.51
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.389 0.512- 11 1.48
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.570 0.308- 27 1.02
51 0.467 0.579 0.412- 27 1.02
52 0.649 0.640 0.572- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.535 0.542 0.472- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.802 0.515- 24 0.98
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.536 0.414 0.578- 16 1.50
68 0.556 0.296 0.583- 16 1.50
69 0.615 0.431 0.673- 29 0.96
70 0.635 0.357 0.671- 29 0.97
71 0.638 0.268 0.294- 30 1.04
72 0.622 0.219 0.379- 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)
0.208048160 0.528169620 0.313902940
0.259565200 0.397501980 0.265838260
0.129449470 0.457166350 0.215231490
0.653216270 0.638321120 0.498560760
0.556868200 0.579769810 0.502607660
0.602655140 0.774899090 0.497960100
0.261633280 0.490679380 0.272060220
0.161216990 0.536718990 0.233117010
0.353116920 0.540863970 0.348659560
0.441828590 0.475442590 0.347272160
0.367448460 0.422775790 0.473176950
0.613547850 0.574029100 0.451771240
0.650457530 0.724752450 0.453467680
0.643451820 0.421352090 0.447853140
0.578294680 0.320304590 0.377387060
0.573545690 0.365650930 0.572996680
0.274149470 0.522659460 0.173486740
0.301514120 0.511510520 0.342501060
0.185564860 0.562770130 0.138839250
0.125977460 0.597607310 0.260919090
0.609715070 0.582625470 0.342189830
0.633512350 0.499283170 0.475047500
0.646581420 0.713548480 0.342924430
0.697792250 0.766478220 0.469284730
0.387687820 0.477355130 0.390063600
0.338347320 0.460937510 0.558066230
0.463060530 0.555853360 0.351996190
0.597827970 0.369015550 0.464399610
0.609209860 0.385234510 0.659069140
0.612501510 0.257308630 0.339043220
0.196348270 0.499807090 0.372516310
0.215901110 0.579139250 0.337622290
0.248754320 0.543964170 0.143328370
0.254249400 0.374571580 0.331559610
0.291205790 0.378285460 0.239087180
0.232791620 0.380848180 0.221020900
0.102985610 0.463647450 0.165040900
0.113764040 0.439672360 0.277446630
0.151687580 0.417047370 0.191764830
0.166961630 0.585922120 0.095770580
0.097470260 0.585034080 0.286410010
0.369788460 0.561115390 0.258750070
0.351882750 0.599131640 0.410176110
0.466512970 0.423532200 0.400721890
0.443617240 0.456773810 0.250961910
0.336170330 0.374098920 0.432493340
0.406928950 0.389114130 0.511816790
0.306526120 0.477138580 0.546738840
0.354084620 0.491590740 0.601845570
0.487240490 0.569739570 0.307865010
0.467485310 0.578655680 0.411978390
0.649106900 0.639714950 0.571642990
0.687308520 0.619804950 0.486138080
0.622607240 0.624182190 0.319423730
0.557326260 0.571110090 0.574923140
0.535359410 0.541546510 0.472188540
0.541649490 0.629047460 0.490077470
0.601734970 0.825357320 0.468573560
0.604796640 0.780472870 0.570907250
0.570598060 0.750672190 0.483011330
0.654017250 0.750876470 0.304895670
0.698015360 0.801590450 0.514531700
0.654827990 0.416149830 0.350477110
0.682555140 0.400705940 0.502124000
0.536471700 0.288415060 0.409983520
0.570038160 0.363302500 0.297059900
0.535669880 0.414097820 0.578406850
0.556363130 0.295757930 0.583411680
0.614561780 0.431359890 0.673110470
0.634612810 0.356747490 0.671381580
0.637686240 0.268261160 0.293685640
0.622227890 0.218714690 0.379244810
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)
0.20804816 0.52816962 0.31390294
0.25956520 0.39750198 0.26583826
0.12944947 0.45716635 0.21523149
0.65321627 0.63832112 0.49856076
0.55686820 0.57976981 0.50260766
0.60265514 0.77489909 0.49796010
0.26163328 0.49067938 0.27206022
0.16121699 0.53671899 0.23311701
0.35311692 0.54086397 0.34865956
0.44182859 0.47544259 0.34727216
0.36744846 0.42277579 0.47317695
0.61354785 0.57402910 0.45177124
0.65045753 0.72475245 0.45346768
0.64345182 0.42135209 0.44785314
0.57829468 0.32030459 0.37738706
0.57354569 0.36565093 0.57299668
0.27414947 0.52265946 0.17348674
0.30151412 0.51151052 0.34250106
0.18556486 0.56277013 0.13883925
0.12597746 0.59760731 0.26091909
0.60971507 0.58262547 0.34218983
0.63351235 0.49928317 0.47504750
0.64658142 0.71354848 0.34292443
0.69779225 0.76647822 0.46928473
0.38768782 0.47735513 0.39006360
0.33834732 0.46093751 0.55806623
0.46306053 0.55585336 0.35199619
0.59782797 0.36901555 0.46439961
0.60920986 0.38523451 0.65906914
0.61250151 0.25730863 0.33904322
0.19634827 0.49980709 0.37251631
0.21590111 0.57913925 0.33762229
0.24875432 0.54396417 0.14332837
0.25424940 0.37457158 0.33155961
0.29120579 0.37828546 0.23908718
0.23279162 0.38084818 0.22102090
0.10298561 0.46364745 0.16504090
0.11376404 0.43967236 0.27744663
0.15168758 0.41704737 0.19176483
0.16696163 0.58592212 0.09577058
0.09747026 0.58503408 0.28641001
0.36978846 0.56111539 0.25875007
0.35188275 0.59913164 0.41017611
0.46651297 0.42353220 0.40072189
0.44361724 0.45677381 0.25096191
0.33617033 0.37409892 0.43249334
0.40692895 0.38911413 0.51181679
0.30652612 0.47713858 0.54673884
0.35408462 0.49159074 0.60184557
0.48724049 0.56973957 0.30786501
0.46748531 0.57865568 0.41197839
0.64910690 0.63971495 0.57164299
0.68730852 0.61980495 0.48613808
0.62260724 0.62418219 0.31942373
0.55732626 0.57111009 0.57492314
0.53535941 0.54154651 0.47218854
0.54164949 0.62904746 0.49007747
0.60173497 0.82535732 0.46857356
0.60479664 0.78047287 0.57090725
0.57059806 0.75067219 0.48301133
0.65401725 0.75087647 0.30489567
0.69801536 0.80159045 0.51453170
0.65482799 0.41614983 0.35047711
0.68255514 0.40070594 0.50212400
0.53647170 0.28841506 0.40998352
0.57003816 0.36330250 0.29705990
0.53566988 0.41409782 0.57840685
0.55636313 0.29575793 0.58341168
0.61456178 0.43135989 0.67311047
0.63461281 0.35674749 0.67138158
0.63768624 0.26826116 0.29368564
0.62222789 0.21871469 0.37924481
position of ions in cartesian coordinates (Angst):
6.24144480 10.56339240 4.70854410
7.78695600 7.95003960 3.98757390
3.88348410 9.14332700 3.22847235
19.59648810 12.76642240 7.47841140
16.70604600 11.59539620 7.53911490
18.07965420 15.49798180 7.46940150
7.84899840 9.81358760 4.08090330
4.83650970 10.73437980 3.49675515
10.59350760 10.81727940 5.22989340
13.25485770 9.50885180 5.20908240
11.02345380 8.45551580 7.09765425
18.40643550 11.48058200 6.77656860
19.51372590 14.49504900 6.80201520
19.30355460 8.42704180 6.71779710
17.34884040 6.40609180 5.66080590
17.20637070 7.31301860 8.59495020
8.22448410 10.45318920 2.60230110
9.04542360 10.23021040 5.13751590
5.56694580 11.25540260 2.08258875
3.77932380 11.95214620 3.91378635
18.29145210 11.65250940 5.13284745
19.00537050 9.98566340 7.12571250
19.39744260 14.27096960 5.14386645
20.93376750 15.32956440 7.03927095
11.63063460 9.54710260 5.85095400
10.15041960 9.21875020 8.37099345
13.89181590 11.11706720 5.27994285
17.93483910 7.38031100 6.96599415
18.27629580 7.70469020 9.88603710
18.37504530 5.14617260 5.08564830
5.89044810 9.99614180 5.58774465
6.47703330 11.58278500 5.06433435
7.46262960 10.87928340 2.14992555
7.62748200 7.49143160 4.97339415
8.73617370 7.56570920 3.58630770
6.98374860 7.61696360 3.31531350
3.08956830 9.27294900 2.47561350
3.41292120 8.79344720 4.16169945
4.55062740 8.34094740 2.87647245
5.00884890 11.71844240 1.43655870
2.92410780 11.70068160 4.29615015
11.09365380 11.22230780 3.88125105
10.55648250 11.98263280 6.15264165
13.99538910 8.47064400 6.01082835
13.30851720 9.13547620 3.76442865
10.08510990 7.48197840 6.48740010
12.20786850 7.78228260 7.67725185
9.19578360 9.54277160 8.20108260
10.62253860 9.83181480 9.02768355
14.61721470 11.39479140 4.61797515
14.02455930 11.57311360 6.17967585
19.47320700 12.79429900 8.57464485
20.61925560 12.39609900 7.29207120
18.67821720 12.48364380 4.79135595
16.71978780 11.42220180 8.62384710
16.06078230 10.83093020 7.08282810
16.24948470 12.58094920 7.35116205
18.05204910 16.50714640 7.02860340
18.14389920 15.60945740 8.56360875
17.11794180 15.01344380 7.24516995
19.62051750 15.01752940 4.57343505
20.94046080 16.03180900 7.71797550
19.64483970 8.32299660 5.25715665
20.47665420 8.01411880 7.53186000
16.09415100 5.76830120 6.14975280
17.10114480 7.26605000 4.45589850
16.07009640 8.28195640 8.67610275
16.69089390 5.91515860 8.75117520
18.43685340 8.62719780 10.09665705
19.03838430 7.13494980 10.07072370
19.13058720 5.36522320 4.40528460
18.66683670 4.37429380 5.68867215
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2396
Maximum index for augmentation-charges 1420 (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 : 330
total energy-change (2. order) : 0.1450408E+04 (-0.4420302E+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 = 14177.97119277
-Hartree energ DENC = -19693.66954475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89997649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00391063
eigenvalues EBANDS = -1103.63981501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.40785105 eV
energy without entropy = 1450.41176168 energy(sigma->0) = 1450.40915460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225204E+04 (-0.1149596E+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 = 14177.97119277
-Hartree energ DENC = -19693.66954475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89997649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03278056
eigenvalues EBANDS = -2328.88065260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.20370465 eV
energy without entropy = 225.17092409 energy(sigma->0) = 225.19277780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5879986E+03 (-0.5842862E+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 = 14177.97119277
-Hartree energ DENC = -19693.66954475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89997649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01953528
eigenvalues EBANDS = -2916.86604217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.79493019 eV
energy without entropy = -362.81446547 energy(sigma->0) = -362.80144195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7074652E+02 (-0.7049547E+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 = 14177.97119277
-Hartree energ DENC = -19693.66954475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89997649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03971056
eigenvalues EBANDS = -2987.63273985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.54145259 eV
energy without entropy = -433.58116315 energy(sigma->0) = -433.55468944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1562464E+01 (-0.1560091E+01)
number of electron 184.0000027 magnetization
augmentation part 8.3039310 magnetization
Broyden mixing:
rms(total) = 0.42706E+01 rms(broyden)= 0.42682E+01
rms(prec ) = 0.44310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -19693.66954475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89997649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03998654
eigenvalues EBANDS = -2989.19548028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10391704 eV
energy without entropy = -435.14390359 energy(sigma->0) = -435.11724589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4617987E+02 (-0.1487636E+02)
number of electron 184.0000023 magnetization
augmentation part 6.4044880 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20123.18543057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26798548
PAW double counting = 10126.47248101 -9980.99798261
entropy T*S EENTRO = 0.03847617
eigenvalues EBANDS = -2533.73247050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92404266 eV
energy without entropy = -388.96251883 energy(sigma->0) = -388.93686805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3480216E+01 (-0.1348435E+01)
number of electron 184.0000022 magnetization
augmentation part 6.1103588 magnetization
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10440E+01
rms(prec ) = 0.10695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20266.51541613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50480933
PAW double counting = 15026.19555230 -14881.45025397
entropy T*S EENTRO = 0.02543141
eigenvalues EBANDS = -2394.41684811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44382681 eV
energy without entropy = -385.46925822 energy(sigma->0) = -385.45230394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1473166E+01 (-0.2166109E+00)
number of electron 184.0000022 magnetization
augmentation part 6.2058604 magnetization
Broyden mixing:
rms(total) = 0.43298E+00 rms(broyden)= 0.43291E+00
rms(prec ) = 0.45223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.2677 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20339.68708474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47405133
PAW double counting = 17234.78875879 -17090.25642996
entropy T*S EENTRO = 0.03434762
eigenvalues EBANDS = -2323.53720186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97066045 eV
energy without entropy = -384.00500807 energy(sigma->0) = -383.98210966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5530654E+00 (-0.1351115E+00)
number of electron 184.0000022 magnetization
augmentation part 6.1781980 magnetization
Broyden mixing:
rms(total) = 0.12297E+00 rms(broyden)= 0.12283E+00
rms(prec ) = 0.14231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
2.2887 1.1173 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20422.74280228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67272473
PAW double counting = 18912.93885785 -18768.71577666
entropy T*S EENTRO = 0.02336265
eigenvalues EBANDS = -2243.80685973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41759507 eV
energy without entropy = -383.44095772 energy(sigma->0) = -383.42538262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6648160E-01 (-0.2613191E-01)
number of electron 184.0000021 magnetization
augmentation part 6.1703390 magnetization
Broyden mixing:
rms(total) = 0.10203E+00 rms(broyden)= 0.10184E+00
rms(prec ) = 0.11892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
2.3077 1.1252 0.9774 0.7721 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20440.61052390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13614972
PAW double counting = 18980.97670729 -18836.72175415
entropy T*S EENTRO = 0.03672408
eigenvalues EBANDS = -2226.38131487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35111347 eV
energy without entropy = -383.38783755 energy(sigma->0) = -383.36335483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2104046E-01 (-0.2464890E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1654651 magnetization
Broyden mixing:
rms(total) = 0.93321E-01 rms(broyden)= 0.93121E-01
rms(prec ) = 0.11097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
2.2376 1.3938 1.1379 1.1379 0.9078 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20449.08604361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32752287
PAW double counting = 19005.50181547 -18861.22482327
entropy T*S EENTRO = 0.03801666
eigenvalues EBANDS = -2218.09945950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33007301 eV
energy without entropy = -383.36808967 energy(sigma->0) = -383.34274523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1368706E-01 (-0.3315504E-01)
number of electron 184.0000021 magnetization
augmentation part 6.1689114 magnetization
Broyden mixing:
rms(total) = 0.85231E-01 rms(broyden)= 0.85031E-01
rms(prec ) = 0.97799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.0097 2.0097 1.0727 1.0727 0.7448 0.7448 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20465.82057873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58329824
PAW double counting = 18994.67621421 -18850.33525411
entropy T*S EENTRO = 0.03381134
eigenvalues EBANDS = -2201.66677526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31638595 eV
energy without entropy = -383.35019729 energy(sigma->0) = -383.32765640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2388245E-01 (-0.8426840E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1657620 magnetization
Broyden mixing:
rms(total) = 0.59237E-01 rms(broyden)= 0.59120E-01
rms(prec ) = 0.71154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.1730 2.1730 1.0912 1.0912 0.6897 0.6897 0.5558 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20475.10484519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75240002
PAW double counting = 18987.51999460 -18843.15918905
entropy T*S EENTRO = 0.04086888
eigenvalues EBANDS = -2192.55463113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29250350 eV
energy without entropy = -383.33337238 energy(sigma->0) = -383.30612646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9422608E-02 (-0.1806110E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1632032 magnetization
Broyden mixing:
rms(total) = 0.43497E-01 rms(broyden)= 0.43491E-01
rms(prec ) = 0.54063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.5436 2.5436 1.1065 1.1065 0.8558 0.8558 0.7260 0.7260 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20485.71508037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92371344
PAW double counting = 18979.91723271 -18835.53317074
entropy T*S EENTRO = 0.03943272
eigenvalues EBANDS = -2182.12810702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28308089 eV
energy without entropy = -383.32251361 energy(sigma->0) = -383.29622513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2545263E-02 (-0.2232070E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1608992 magnetization
Broyden mixing:
rms(total) = 0.35358E-01 rms(broyden)= 0.35176E-01
rms(prec ) = 0.42338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.8636 2.6002 1.1154 1.1154 1.0463 0.8721 0.8721 0.5896 0.5896 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20502.99647450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17068184
PAW double counting = 18962.41606904 -18817.99962420
entropy T*S EENTRO = 0.03716581
eigenvalues EBANDS = -2165.12125198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28053563 eV
energy without entropy = -383.31770144 energy(sigma->0) = -383.29292423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2772382E-02 (-0.1338116E-02)
number of electron 184.0000021 magnetization
augmentation part 6.1606895 magnetization
Broyden mixing:
rms(total) = 0.28651E-01 rms(broyden)= 0.28556E-01
rms(prec ) = 0.34074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
3.3050 2.5140 0.9924 0.9924 1.0959 1.0959 1.0333 0.6601 0.6601 0.4831
0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20509.78134760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25446086
PAW double counting = 18954.27262486 -18809.84829004
entropy T*S EENTRO = 0.03856833
eigenvalues EBANDS = -2158.43222278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28330801 eV
energy without entropy = -383.32187634 energy(sigma->0) = -383.29616412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5308859E-02 (-0.2935672E-03)
number of electron 184.0000021 magnetization
augmentation part 6.1591601 magnetization
Broyden mixing:
rms(total) = 0.10486E-01 rms(broyden)= 0.10447E-01
rms(prec ) = 0.15577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
3.7647 2.4794 1.3725 1.1974 1.1974 0.9601 0.9601 0.8491 0.7013 0.7013
0.3677 0.5337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20516.66312781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31719088
PAW double counting = 18940.15808080 -18795.72721406
entropy T*S EENTRO = 0.03767654
eigenvalues EBANDS = -2151.62412158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28861687 eV
energy without entropy = -383.32629342 energy(sigma->0) = -383.30117572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1180521E-01 (-0.3474842E-03)
number of electron 184.0000021 magnetization
augmentation part 6.1582078 magnetization
Broyden mixing:
rms(total) = 0.16478E-01 rms(broyden)= 0.16433E-01
rms(prec ) = 0.19226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
4.2185 2.4742 1.8667 1.2768 1.0352 1.0352 1.0274 1.0274 0.6892 0.6892
0.7384 0.5532 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20524.45483427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36989692
PAW double counting = 18928.17511019 -18783.74351904
entropy T*S EENTRO = 0.03744602
eigenvalues EBANDS = -2143.89742026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30042208 eV
energy without entropy = -383.33786810 energy(sigma->0) = -383.31290409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9970941E-02 (-0.2226958E-03)
number of electron 184.0000021 magnetization
augmentation part 6.1585517 magnetization
Broyden mixing:
rms(total) = 0.85492E-02 rms(broyden)= 0.85038E-02
rms(prec ) = 0.10134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
5.3310 2.5420 2.5420 1.4884 1.1132 1.1132 1.0406 1.0406 0.8065 0.8065
0.7021 0.7021 0.3682 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20529.43156499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38592551
PAW double counting = 18922.51833391 -18778.08563206
entropy T*S EENTRO = 0.03811553
eigenvalues EBANDS = -2138.94846928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31039302 eV
energy without entropy = -383.34850855 energy(sigma->0) = -383.32309820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9204893E-02 (-0.1116518E-03)
number of electron 184.0000021 magnetization
augmentation part 6.1589288 magnetization
Broyden mixing:
rms(total) = 0.91537E-02 rms(broyden)= 0.91355E-02
rms(prec ) = 0.10172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
6.1370 2.7329 2.4522 1.2834 1.2834 1.1591 1.1591 1.1413 0.8310 0.7981
0.7981 0.6981 0.6981 0.3682 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20532.87521702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38886691
PAW double counting = 18924.42254788 -18779.98847272
entropy T*S EENTRO = 0.03816810
eigenvalues EBANDS = -2135.51838943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31959791 eV
energy without entropy = -383.35776602 energy(sigma->0) = -383.33232061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2940520E-02 (-0.2004006E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1587844 magnetization
Broyden mixing:
rms(total) = 0.53672E-02 rms(broyden)= 0.53620E-02
rms(prec ) = 0.60664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
6.3385 2.8555 2.4805 1.3756 1.3756 1.1326 1.0454 1.0454 0.9617 0.9617
0.7058 0.7058 0.7240 0.7240 0.5367 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20533.70353600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38917864
PAW double counting = 18926.44657172 -18782.01190558
entropy T*S EENTRO = 0.03801272
eigenvalues EBANDS = -2134.69375829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32253843 eV
energy without entropy = -383.36055115 energy(sigma->0) = -383.33520934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2604300E-02 (-0.1634923E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1586544 magnetization
Broyden mixing:
rms(total) = 0.21884E-02 rms(broyden)= 0.21760E-02
rms(prec ) = 0.27101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
6.9589 3.1463 2.2950 1.7676 1.6199 1.1812 1.1812 1.1983 0.9626 0.9626
0.7064 0.7064 0.8641 0.7873 0.7873 0.5378 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.03301600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38608554
PAW double counting = 18930.09334002 -18785.65885204
entropy T*S EENTRO = 0.03784108
eigenvalues EBANDS = -2134.36343970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32514273 eV
energy without entropy = -383.36298382 energy(sigma->0) = -383.33775643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4240497E-02 (-0.2700524E-04)
number of electron 184.0000021 magnetization
augmentation part 6.1586496 magnetization
Broyden mixing:
rms(total) = 0.15788E-02 rms(broyden)= 0.15755E-02
rms(prec ) = 0.18517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
7.4095 3.6480 2.3513 2.3513 1.3142 1.3142 1.1801 1.1801 1.0251 1.0251
0.7091 0.7091 0.9526 0.8583 0.7758 0.7758 0.3682 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.49573747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37861568
PAW double counting = 18935.30752510 -18790.87215414
entropy T*S EENTRO = 0.03780058
eigenvalues EBANDS = -2133.89833134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32938323 eV
energy without entropy = -383.36718381 energy(sigma->0) = -383.34198342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1549496E-02 (-0.7516558E-05)
number of electron 184.0000021 magnetization
augmentation part 6.1584706 magnetization
Broyden mixing:
rms(total) = 0.25827E-02 rms(broyden)= 0.25783E-02
rms(prec ) = 0.28409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.5477 3.6526 2.2617 2.2617 1.7789 1.5268 1.1148 1.1148 1.0910 1.0910
0.7061 0.7061 0.7963 0.7963 0.8762 0.8762 0.8180 0.3682 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.65296721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37630852
PAW double counting = 18936.31585994 -18791.88060017
entropy T*S EENTRO = 0.03770295
eigenvalues EBANDS = -2133.74013513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33093273 eV
energy without entropy = -383.36863567 energy(sigma->0) = -383.34350037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6188623E-03 (-0.2586781E-05)
number of electron 184.0000021 magnetization
augmentation part 6.1584247 magnetization
Broyden mixing:
rms(total) = 0.22925E-02 rms(broyden)= 0.22910E-02
rms(prec ) = 0.25494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
7.9152 4.4829 2.4521 2.4521 1.6942 1.6942 1.0662 1.0662 1.1694 1.1694
1.1779 0.7077 0.7077 0.8262 0.8262 0.8654 0.8547 0.8547 0.3682 0.5377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.68074366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37490026
PAW double counting = 18934.48884231 -18790.05359709
entropy T*S EENTRO = 0.03771819
eigenvalues EBANDS = -2133.71156996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33155159 eV
energy without entropy = -383.36926978 energy(sigma->0) = -383.34412432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6123597E-03 (-0.3784488E-05)
number of electron 184.0000021 magnetization
augmentation part 6.1584370 magnetization
Broyden mixing:
rms(total) = 0.78113E-03 rms(broyden)= 0.77436E-03
rms(prec ) = 0.85819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
8.0100 4.6984 2.5205 2.5205 1.8368 1.8368 1.0801 1.0801 1.1907 1.1402
1.1402 0.9264 0.9264 0.7071 0.7071 0.7986 0.7986 0.8289 0.8289 0.3682
0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.73970281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37392276
PAW double counting = 18934.75264166 -18790.31752127
entropy T*S EENTRO = 0.03779367
eigenvalues EBANDS = -2133.65219632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33216395 eV
energy without entropy = -383.36995762 energy(sigma->0) = -383.34476184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1592588E-03 (-0.5867105E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1584675 magnetization
Broyden mixing:
rms(total) = 0.51635E-03 rms(broyden)= 0.51094E-03
rms(prec ) = 0.58721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
8.2572 5.0577 2.6015 2.6015 1.9108 1.9108 1.3200 1.3200 1.0535 1.0535
0.7071 0.7071 1.0324 1.0324 1.0382 0.9638 0.9638 0.8083 0.8083 0.8310
0.3682 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.75938562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37359105
PAW double counting = 18934.37105852 -18789.93592251
entropy T*S EENTRO = 0.03781549
eigenvalues EBANDS = -2133.63237850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33232321 eV
energy without entropy = -383.37013870 energy(sigma->0) = -383.34492837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1776196E-03 (-0.5013394E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1584898 magnetization
Broyden mixing:
rms(total) = 0.55751E-03 rms(broyden)= 0.55713E-03
rms(prec ) = 0.62240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
8.4745 5.3980 2.9630 2.4964 1.9439 1.7328 1.7328 1.4092 1.0765 1.0765
0.9912 0.9912 1.1041 1.0314 1.0314 0.7070 0.7070 0.3682 0.7992 0.7992
0.5378 0.8137 0.8137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.78021144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37345502
PAW double counting = 18933.83233449 -18789.39722254
entropy T*S EENTRO = 0.03781586
eigenvalues EBANDS = -2133.61157059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33250083 eV
energy without entropy = -383.37031669 energy(sigma->0) = -383.34510611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8814067E-04 (-0.2736365E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1584796 magnetization
Broyden mixing:
rms(total) = 0.17552E-03 rms(broyden)= 0.17259E-03
rms(prec ) = 0.20086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
8.5769 5.7279 3.2116 2.4783 1.8615 1.8615 1.9737 1.3316 1.3316 1.0590
1.0590 0.3682 1.0670 1.0670 0.7071 0.7071 0.5378 0.8100 0.8100 0.9981
0.9981 0.9605 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.79708796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37369473
PAW double counting = 18933.54794199 -18789.11287230
entropy T*S EENTRO = 0.03779344
eigenvalues EBANDS = -2133.59495722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33258897 eV
energy without entropy = -383.37038241 energy(sigma->0) = -383.34518678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4943355E-04 (-0.1764854E-06)
number of electron 184.0000021 magnetization
augmentation part 6.1584673 magnetization
Broyden mixing:
rms(total) = 0.22477E-03 rms(broyden)= 0.22419E-03
rms(prec ) = 0.24922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7332
8.7399 5.9700 3.6341 2.3868 2.3868 1.7446 1.7446 1.3644 1.3644 1.0965
1.0965 1.2086 1.0733 1.0733 0.3682 0.7071 0.7071 0.9645 0.9645 0.5378
0.8065 0.8065 0.9304 0.8268 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.80959027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37388535
PAW double counting = 18933.69200115 -18789.25696715
entropy T*S EENTRO = 0.03779003
eigenvalues EBANDS = -2133.58265586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33263840 eV
energy without entropy = -383.37042843 energy(sigma->0) = -383.34523508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1989770E-04 (-0.8387842E-07)
number of electron 184.0000021 magnetization
augmentation part 6.1584715 magnetization
Broyden mixing:
rms(total) = 0.97099E-04 rms(broyden)= 0.96083E-04
rms(prec ) = 0.11134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
8.7283 6.1353 3.6193 2.4686 2.4686 1.8625 1.8625 1.3797 1.3797 1.0898
1.0898 0.3682 1.1928 0.7071 0.7071 1.0215 1.0215 1.0540 1.0540 0.5378
0.8120 0.8120 0.9026 0.9026 0.8240 0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.81703342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37390149
PAW double counting = 18933.63623279 -18789.20119055
entropy T*S EENTRO = 0.03780133
eigenvalues EBANDS = -2133.57526831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33265830 eV
energy without entropy = -383.37045963 energy(sigma->0) = -383.34525874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9322712E-05 (-0.3706764E-07)
number of electron 184.0000021 magnetization
augmentation part 6.1584715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.97119277
-Hartree energ DENC = -20534.81604723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37384303
PAW double counting = 18933.70953689 -18789.27449064
entropy T*S EENTRO = 0.03779928
eigenvalues EBANDS = -2133.57620731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33266762 eV
energy without entropy = -383.37046690 energy(sigma->0) = -383.34526738
--------------------------------------------------------------------------------------------------------
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 -57.5484 2 -57.3764 3 -57.9499 4 -57.6744 5 -57.5814
6 -58.0369 7 -93.0015 8 -93.4930 9 -93.0202 10 -92.7407
11 -92.7131 12 -93.2200 13 -93.5840 14 -93.1668 15 -92.7259
16 -92.9958 17 -79.3181 18 -79.6391 19 -80.4111 20 -80.2286
21 -79.5366 22 -79.8856 23 -80.4967 24 -80.3111 25 -71.8859
26 -72.1627 27 -72.1819 28 -71.9603 29 -72.5106 30 -72.2142
31 -41.6735 32 -41.5747 33 -43.3383 34 -41.1903 35 -41.1416
36 -41.2526 37 -41.7409 38 -41.7760 39 -41.7047 40 -44.7250
41 -44.6642 42 -39.6910 43 -39.7533 44 -39.5918 45 -39.7311
46 -39.7226 47 -39.8158 48 -42.8217 49 -42.9172 50 -42.8219
51 -42.9111 52 -41.7964 53 -41.7096 54 -43.5959 55 -41.4219
56 -41.3346 57 -41.4669 58 -41.8240 59 -41.8612 60 -41.8077
61 -44.8777 62 -44.6660 63 -39.8441 64 -39.9342 65 -39.7672
66 -39.6781 67 -39.8589 68 -39.9132 69 -43.9210 70 -43.7934
71 -42.7198 72 -42.9095
E-fermi : -5.1090 XC(G=0): -1.0348 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0697 2.00000
2 -24.9861 2.00000
3 -24.5072 2.00000
4 -24.4316 2.00000
5 -24.2118 2.00000
6 -23.9910 2.00000
7 -23.7095 2.00000
8 -23.4553 2.00000
9 -21.0433 2.00000
10 -20.4355 2.00000
11 -20.3080 2.00000
12 -20.2561 2.00000
13 -19.5863 2.00000
14 -19.4217 2.00000
15 -17.3130 2.00000
16 -17.1968 2.00000
17 -16.8261 2.00000
18 -16.6707 2.00000
19 -16.4234 2.00000
20 -16.2452 2.00000
21 -13.7494 2.00000
22 -13.5613 2.00000
23 -13.4068 2.00000
24 -13.1768 2.00000
25 -12.8660 2.00000
26 -12.7437 2.00000
27 -12.5567 2.00000
28 -12.4876 2.00000
29 -12.2781 2.00000
30 -12.1040 2.00000
31 -12.0657 2.00000
32 -11.7599 2.00000
33 -11.5676 2.00000
34 -11.2920 2.00000
35 -11.2514 2.00000
36 -11.2301 2.00000
37 -10.6042 2.00000
38 -10.4663 2.00000
39 -10.2727 2.00000
40 -10.1430 2.00000
41 -10.0228 2.00000
42 -9.8995 2.00000
43 -9.8651 2.00000
44 -9.7598 2.00000
45 -9.6815 2.00000
46 -9.6519 2.00000
47 -9.5209 2.00000
48 -9.4914 2.00000
49 -9.4028 2.00000
50 -9.3435 2.00000
51 -9.3067 2.00000
52 -9.2323 2.00000
53 -9.1448 2.00000
54 -9.0941 2.00000
55 -9.0448 2.00000
56 -8.9008 2.00000
57 -8.8351 2.00000
58 -8.7047 2.00000
59 -8.6781 2.00000
60 -8.5911 2.00000
61 -8.4575 2.00000
62 -8.4085 2.00000
63 -8.2558 2.00000
64 -8.1470 2.00000
65 -8.1332 2.00000
66 -8.0373 2.00000
67 -7.9706 2.00000
68 -7.8770 2.00000
69 -7.8631 2.00000
70 -7.7721 2.00000
71 -7.5669 2.00000
72 -7.4572 2.00000
73 -7.4269 2.00000
74 -7.3216 2.00000
75 -7.2297 2.00000
76 -7.0718 2.00000
77 -7.0447 2.00000
78 -6.9966 2.00000
79 -6.8960 2.00000
80 -6.7904 2.00000
81 -6.7849 2.00000
82 -6.7157 2.00000
83 -6.6998 2.00000
84 -6.5111 2.00000
85 -6.1566 2.00000
86 -6.0891 2.00000
87 -5.8960 2.00000
88 -5.8360 2.00000
89 -5.6621 2.00065
90 -5.3333 2.06716
91 -5.2843 2.01433
92 -5.2484 1.91785
93 -0.8486 -0.00000
94 -0.7498 -0.00000
95 -0.3940 -0.00000
96 -0.3140 -0.00000
97 -0.1935 -0.00000
98 -0.1140 -0.00000
99 -0.0412 -0.00000
100 -0.0186 -0.00000
101 0.1637 -0.00000
102 0.2340 0.00000
103 0.2797 0.00000
104 0.3568 0.00000
105 0.3822 0.00000
106 0.3973 0.00000
107 0.5093 0.00000
108 0.5186 0.00000
109 0.5541 0.00000
110 0.6162 0.00000
111 0.6353 0.00000
112 0.6595 0.00000
113 0.6787 0.00000
114 0.7089 0.00000
115 0.7552 0.00000
116 0.7727 0.00000
117 0.8110 0.00000
118 0.8227 0.00000
119 0.8324 0.00000
120 0.8582 0.00000
121 0.9054 0.00000
122 0.9220 0.00000
123 0.9351 0.00000
124 1.0596 0.00000
125 1.0624 0.00000
126 1.0763 0.00000
127 1.0881 0.00000
128 1.1169 0.00000
129 1.1669 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.255 -3.075 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.075 1.331 -0.076 -0.158 0.037 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.585 -0.001 -0.003 0.131 -0.002
-0.037 0.037 -0.006 -0.001 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4995.37035 3849.48449 5333.10366 622.02747 -442.94266 1358.16499
Hartree 6989.08787 5969.60658 7576.12793 528.41090 -378.34390 1309.61246
E(xc) -724.02854 -724.26549 -724.08109 0.25325 -0.32162 -0.13310
Local -13976.07706-11804.47988-14878.15990 -1144.43892 801.06563 -2669.89406
n-local -66.11341 -63.75060 -65.32132 -0.03790 0.55160 -1.06295
augment 10.99899 10.17194 10.13596 -0.31477 1.41025 -0.05422
Kinetic 2747.84362 2742.57526 2723.08884 -6.31823 19.67611 4.83052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1554297 -7.8949547 -12.3431854 -0.4181922 1.0954080 1.4636354
in kB -1.8078666 -1.4054575 -2.1973302 -0.0744464 0.1950042 0.2605559
external PRESSURE = -1.8035514 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.553E+02 0.183E+03 0.261E+02 -.550E+02 -.180E+03 -.258E+02 -.365E+00 -.301E+01 -.310E+00 0.151E-03 -.425E-04 0.504E-04
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0.784E+02 -.571E+02 -.935E+02 -.756E+02 0.566E+02 0.922E+02 -.281E+01 0.514E+00 0.124E+01 -.215E-04 0.818E-05 0.169E-03
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0.855E+02 -.185E+02 -.258E+02 -.920E+02 0.206E+02 0.247E+02 0.665E+01 -.216E+01 0.114E+01 0.137E-03 -.417E-04 0.146E-04
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0.138E+02 -.518E+01 -.817E+02 -.138E+02 0.431E+01 0.870E+02 -.141E-01 0.873E+00 -.533E+01 -.211E-04 0.110E-05 0.588E-04
0.425E+02 0.260E+02 0.401E+01 -.457E+02 -.299E+02 -.625E+01 0.319E+01 0.379E+01 0.225E+01 0.162E-04 -.254E-05 0.588E-04
0.415E+02 -.643E+02 -.947E+01 -.437E+02 0.690E+02 0.859E+01 0.224E+01 -.473E+01 0.897E+00 -.429E-05 0.469E-06 0.447E-04
0.114E+02 -.818E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.193E+00 -.492E+01 0.213E+01 -.138E-04 -.401E-04 0.307E-04
0.426E+01 -.354E+02 -.734E+02 -.402E+01 0.360E+02 0.787E+02 -.241E+00 -.562E+00 -.532E+01 -.147E-04 -.183E-04 0.626E-04
0.621E+02 -.145E+02 -.388E+00 -.669E+02 0.121E+02 -.706E+00 0.475E+01 0.233E+01 0.109E+01 -.118E-04 -.187E-04 0.277E-04
-.342E+02 -.892E+02 0.874E+02 0.362E+02 0.958E+02 -.927E+02 -.194E+01 -.640E+01 0.516E+01 0.513E-05 -.331E-04 -.649E-04
-.366E+02 -.894E+02 -.709E+02 0.369E+02 0.950E+02 0.762E+02 -.302E+00 -.586E+01 -.556E+01 -.998E-05 -.349E-04 0.198E-04
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.540E+02 -.690E+00 0.164E+00 0.294E+01 0.240E-04 0.115E-04 -.204E-04
-.711E+02 0.259E+02 -.190E+02 0.736E+02 -.268E+02 0.208E+02 -.247E+01 0.861E+00 -.169E+01 0.551E-05 -.116E-04 -.737E-05
0.376E+02 0.435E+02 -.365E+00 -.402E+02 -.449E+02 0.136E+01 0.263E+01 0.134E+01 -.961E+00 -.352E-04 0.364E-05 -.867E-06
0.696E+01 0.121E+01 0.521E+02 -.747E+01 0.442E+00 -.544E+02 0.529E+00 -.174E+01 0.245E+01 -.140E-04 0.800E-05 -.208E-04
0.376E+02 -.228E+01 -.273E+02 -.399E+02 0.423E+01 0.275E+02 0.237E+01 -.196E+01 -.144E+00 -.213E-04 -.683E-05 0.309E-04
0.183E+02 0.569E+02 -.247E+02 -.193E+02 -.596E+02 0.251E+02 0.110E+01 0.284E+01 -.312E+00 -.375E-05 0.155E-04 -.670E-05
-.271E+02 -.626E+02 -.560E+02 0.290E+02 0.738E+02 0.587E+02 -.136E+01 -.834E+01 -.197E+01 -.163E-04 -.112E-04 0.600E-07
-.780E+02 0.606E+02 -.457E+02 0.865E+02 -.669E+02 0.479E+02 -.655E+01 0.500E+01 -.167E+01 -.202E-04 0.151E-04 -.218E-04
-.688E+02 0.123E+02 0.638E+02 0.729E+02 -.110E+02 -.676E+02 -.478E+01 -.137E+01 0.445E+01 0.519E-04 0.653E-04 -.389E-04
-.349E+02 0.835E+02 -.315E+02 0.367E+02 -.888E+02 0.356E+02 -.195E+01 0.540E+01 -.411E+01 0.842E-05 -.902E-05 0.677E-04
-----------------------------------------------------------------------------------------------
0.404E+02 -.566E+02 -.309E+02 -.163E-12 -.185E-12 0.135E-12 -.404E+02 0.565E+02 0.309E+02 0.159E-03 -.320E-02 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24144 10.56339 4.70854 -0.110239 0.025301 -0.036227
7.78696 7.95004 3.98757 -0.002739 0.039325 -0.001753
3.88348 9.14333 3.22847 -0.001688 -0.009487 -0.007028
19.59649 12.76642 7.47841 -0.060919 -0.111365 0.003250
16.70605 11.59540 7.53911 0.001003 0.032340 -0.035320
18.07965 15.49798 7.46940 0.009263 0.025309 0.001596
7.84900 9.81359 4.08090 0.044769 -0.011714 -0.053118
4.83651 10.73438 3.49676 0.039277 -0.060705 0.019472
10.59351 10.81728 5.22989 -0.069446 -0.282501 -0.104629
13.25486 9.50885 5.20908 -0.009849 -0.028689 0.183426
11.02345 8.45552 7.09765 0.033127 0.292718 -0.177275
18.40644 11.48058 6.77657 -0.002168 0.119419 -0.042416
19.51373 14.49505 6.80202 -0.060947 -0.018799 -0.069515
19.30355 8.42704 6.71780 -0.074301 -0.197578 -0.396648
17.34884 6.40609 5.66081 -0.214329 -0.126117 -0.515444
17.20637 7.31302 8.59495 -0.171610 -0.140300 -0.623250
8.22448 10.45319 2.60230 -0.125664 0.059566 -0.068506
9.04542 10.23021 5.13752 0.248377 0.114105 0.089437
5.56695 11.25540 2.08259 -0.016397 0.029200 -0.041593
3.77932 11.95215 3.91379 -0.085797 0.038618 0.033115
18.29145 11.65251 5.13285 -0.007468 -0.093004 0.080703
19.00537 9.98566 7.12571 -0.024639 0.106556 0.094075
19.39744 14.27097 5.14387 -0.061977 -0.178782 0.174973
20.93377 15.32956 7.03927 0.086911 0.321007 0.271393
11.63063 9.54710 5.85095 0.014340 0.020815 -0.025536
10.15042 9.21875 8.37099 -0.292010 -0.012132 -0.056000
13.89182 11.11707 5.27994 0.014396 -0.086450 -0.115044
17.93484 7.38031 6.96599 0.169745 0.419254 0.990723
18.27630 7.70469 9.88604 -2.360841 -1.455217 -1.296745
18.37505 5.14617 5.08565 0.811932 -0.072121 -0.544371
5.89045 9.99614 5.58774 0.005446 0.005807 0.005682
6.47703 11.58278 5.06433 0.012081 -0.019687 -0.001602
7.46263 10.87928 2.14993 0.103126 -0.068960 0.052323
7.62748 7.49143 4.97339 -0.007805 -0.016706 0.036188
8.73617 7.56571 3.58631 0.017655 -0.009749 -0.004749
6.98375 7.61696 3.31531 -0.039327 -0.038907 -0.029014
3.08957 9.27295 2.47561 0.019050 -0.004503 0.018302
3.41292 8.79345 4.16170 0.003774 0.005790 -0.019260
4.55063 8.34095 2.87647 -0.018147 0.019271 0.005383
5.00885 11.71844 1.43656 0.024805 -0.019789 0.029991
2.92411 11.70068 4.29615 0.039758 0.010540 -0.017961
11.09365 11.22231 3.88125 -0.044643 -0.007415 0.081608
10.55648 11.98263 6.15264 -0.019928 0.063029 0.043482
13.99539 8.47064 6.01083 -0.064178 0.087384 -0.087775
13.30852 9.13548 3.76443 0.002310 0.006684 -0.012776
10.08511 7.48198 6.48740 -0.080761 -0.103126 -0.027194
12.20787 7.78228 7.67725 0.113542 -0.085648 0.066509
9.19578 9.54277 8.20108 0.192151 -0.066049 0.035332
10.62254 9.83181 9.02768 0.053726 0.066468 0.067624
14.61721 11.39479 4.61798 -0.060714 -0.003544 0.084354
14.02456 11.57311 6.17968 0.027722 0.013603 -0.015780
19.47321 12.79430 8.57464 0.008312 0.020503 0.008789
20.61926 12.39610 7.29207 0.030645 -0.002712 -0.016717
18.67822 12.48364 4.79136 0.034395 0.078992 -0.017288
16.71979 11.42220 8.62385 0.009987 0.006038 0.054813
16.06078 10.83093 7.08283 -0.037329 -0.020191 0.004098
16.24948 12.58095 7.35116 0.022826 -0.034703 0.019054
18.05205 16.50715 7.02860 0.006780 -0.016372 0.005221
18.14390 15.60946 8.56361 -0.002186 0.003644 -0.005692
17.11794 15.01344 7.24517 -0.007736 -0.012471 -0.004112
19.62052 15.01753 4.57344 0.055984 0.180005 -0.134743
20.94046 16.03181 7.71798 -0.005772 -0.261391 -0.255614
19.64484 8.32300 5.25716 0.005345 0.017057 0.134065
20.47665 8.01412 7.53186 0.042675 -0.031468 0.078202
16.09415 5.76830 6.14975 -0.030496 0.009242 0.034434
17.10114 7.26605 4.45590 0.021086 -0.082440 0.142597
16.07010 8.28196 8.67610 0.086951 -0.005163 0.058685
16.69089 5.91516 8.75118 0.093767 0.099937 0.077563
18.43685 8.62720 10.09666 0.529737 2.808771 0.735055
19.03838 7.13495 10.07072 1.897953 -1.344361 0.540906
19.13059 5.36522 4.40528 -0.673084 -0.148851 0.581734
18.66684 4.37429 5.68867 -0.089595 0.142869 -0.083464
-----------------------------------------------------------------------------------
total drift: 0.032061 -0.065714 0.014444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3326676206 eV
energy without entropy= -383.3704668997 energy(sigma->0) = -383.34526738
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.507 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.336 1.965
8 0.672 0.959 0.318 1.950
9 0.677 0.956 0.261 1.894
10 0.678 0.979 0.236 1.893
11 0.680 0.984 0.235 1.899
12 0.666 0.959 0.334 1.958
13 0.672 0.960 0.319 1.952
14 0.673 0.966 0.276 1.915
15 0.679 0.988 0.244 1.910
16 0.678 0.971 0.227 1.876
17 1.244 2.948 0.010 4.202
18 1.236 2.970 0.005 4.210
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.949 0.010 4.203
22 1.234 2.980 0.005 4.219
23 1.242 2.955 0.010 4.206
24 1.245 2.941 0.010 4.196
25 0.973 2.190 0.006 3.169
26 0.963 2.235 0.014 3.212
27 0.964 2.232 0.014 3.210
28 0.974 2.194 0.006 3.174
29 0.967 2.296 0.016 3.280
30 0.963 2.221 0.013 3.198
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.154
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.151
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.153 0.001 0.000 0.153
48 0.159 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.156 0.006 0.000 0.162
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.177 0.005 0.000 0.183
70 0.175 0.005 0.000 0.180
71 0.155 0.004 0.000 0.159
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.80 3.03 91.96
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 693.910
User time (sec): 610.492
System time (sec): 83.418
Elapsed time (sec): 693.643
Maximum memory used (kb): 1304244.
Average memory used (kb): N/A
Minor page faults: 378667
Major page faults: 0
Voluntary context switches: 13208