iterations/neb0_image02_iter62_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 10:59:28
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 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.127 0.457 0.212- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.507- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 63 1.49 64 1.49 22 1.64 28 1.74
15 0.581 0.320 0.380- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.576 0.364 0.575- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.767 0.472- 62 0.96 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.555 0.349- 51 1.01 50 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.74 16 1.75 15 1.76
29 0.611 0.384 0.662- 70 1.02 69 1.03 16 1.72
30 0.615 0.256 0.341- 71 1.01 72 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.252 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.01
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.96
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.413 0.583- 16 1.49
68 0.560 0.295 0.587- 16 1.49
69 0.617 0.433 0.678- 29 1.03
70 0.638 0.355 0.677- 29 1.02
71 0.640 0.267 0.298- 30 1.01
72 0.624 0.218 0.382- 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)
0.205454290 0.528961840 0.309398880
0.256946580 0.398219960 0.262007150
0.126710850 0.457488800 0.211529550
0.655402260 0.637769480 0.502575140
0.558881460 0.579250470 0.506574510
0.604913200 0.774777910 0.502579900
0.259141020 0.491296440 0.268052270
0.158420480 0.537103560 0.229081930
0.350708780 0.541219290 0.344733780
0.439639410 0.475875790 0.343983420
0.365361620 0.423925310 0.468907090
0.615775300 0.573479100 0.456334930
0.652541440 0.724413080 0.457643780
0.646247600 0.420992030 0.451512620
0.580948130 0.319697940 0.380157160
0.576240430 0.364435630 0.575155160
0.271637040 0.522898490 0.169261660
0.299448310 0.512192610 0.338628600
0.182415040 0.562807070 0.134323850
0.123260550 0.598060860 0.257653540
0.611781440 0.582011370 0.346794350
0.636004880 0.498978900 0.479417720
0.648100860 0.713085090 0.347179550
0.699944030 0.766535690 0.472251860
0.385584160 0.478462490 0.386365700
0.335690910 0.461121190 0.554021970
0.461810090 0.555421130 0.349346990
0.600914400 0.368550340 0.469290350
0.611474220 0.384066830 0.661588270
0.615235500 0.256401360 0.341363160
0.193770510 0.500947180 0.368317130
0.213257680 0.579916380 0.333071680
0.246510530 0.544376350 0.139226840
0.251508580 0.374896730 0.327551840
0.288603800 0.378996060 0.235252700
0.230200120 0.381600960 0.216870090
0.100404980 0.464096310 0.161121920
0.110864250 0.439859710 0.273433840
0.148972210 0.417506860 0.187994920
0.163693590 0.586417730 0.091731490
0.094756170 0.585267910 0.283028710
0.367377280 0.561687110 0.255290040
0.349341060 0.599845250 0.406048570
0.463672200 0.423207500 0.396196790
0.441415540 0.457936060 0.247435700
0.334118470 0.374636020 0.428022510
0.404882050 0.389784690 0.507981530
0.304110380 0.476971660 0.542048800
0.351131240 0.492467500 0.597885490
0.485276670 0.570130440 0.304246370
0.466568840 0.578414840 0.408818360
0.651597520 0.639112690 0.575731910
0.689580440 0.619645730 0.489312400
0.624910260 0.623530270 0.323778150
0.558804270 0.570513180 0.578971800
0.537438050 0.541239940 0.475427850
0.543987550 0.628561830 0.493848480
0.604211680 0.825158740 0.473065660
0.607140700 0.780527870 0.575458740
0.572747020 0.750709400 0.487867350
0.656591940 0.750218910 0.308885980
0.700455790 0.800627720 0.517622440
0.657648910 0.415875300 0.354941510
0.685436930 0.400622370 0.506445850
0.539157170 0.288544550 0.413854520
0.573091760 0.363088270 0.300942830
0.538411420 0.412700580 0.582583460
0.559592020 0.294648510 0.587426310
0.617174170 0.433146360 0.677897610
0.638408930 0.355211240 0.676597190
0.639778590 0.267196340 0.297778630
0.624442380 0.217959810 0.382079540
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)
0.20545429 0.52896184 0.30939888
0.25694658 0.39821996 0.26200715
0.12671085 0.45748880 0.21152955
0.65540226 0.63776948 0.50257514
0.55888146 0.57925047 0.50657451
0.60491320 0.77477791 0.50257990
0.25914102 0.49129644 0.26805227
0.15842048 0.53710356 0.22908193
0.35070878 0.54121929 0.34473378
0.43963941 0.47587579 0.34398342
0.36536162 0.42392531 0.46890709
0.61577530 0.57347910 0.45633493
0.65254144 0.72441308 0.45764378
0.64624760 0.42099203 0.45151262
0.58094813 0.31969794 0.38015716
0.57624043 0.36443563 0.57515516
0.27163704 0.52289849 0.16926166
0.29944831 0.51219261 0.33862860
0.18241504 0.56280707 0.13432385
0.12326055 0.59806086 0.25765354
0.61178144 0.58201137 0.34679435
0.63600488 0.49897890 0.47941772
0.64810086 0.71308509 0.34717955
0.69994403 0.76653569 0.47225186
0.38558416 0.47846249 0.38636570
0.33569091 0.46112119 0.55402197
0.46181009 0.55542113 0.34934699
0.60091440 0.36855034 0.46929035
0.61147422 0.38406683 0.66158827
0.61523550 0.25640136 0.34136316
0.19377051 0.50094718 0.36831713
0.21325768 0.57991638 0.33307168
0.24651053 0.54437635 0.13922684
0.25150858 0.37489673 0.32755184
0.28860380 0.37899606 0.23525270
0.23020012 0.38160096 0.21687009
0.10040498 0.46409631 0.16112192
0.11086425 0.43985971 0.27343384
0.14897221 0.41750686 0.18799492
0.16369359 0.58641773 0.09173149
0.09475617 0.58526791 0.28302871
0.36737728 0.56168711 0.25529004
0.34934106 0.59984525 0.40604857
0.46367220 0.42320750 0.39619679
0.44141554 0.45793606 0.24743570
0.33411847 0.37463602 0.42802251
0.40488205 0.38978469 0.50798153
0.30411038 0.47697166 0.54204880
0.35113124 0.49246750 0.59788549
0.48527667 0.57013044 0.30424637
0.46656884 0.57841484 0.40881836
0.65159752 0.63911269 0.57573191
0.68958044 0.61964573 0.48931240
0.62491026 0.62353027 0.32377815
0.55880427 0.57051318 0.57897180
0.53743805 0.54123994 0.47542785
0.54398755 0.62856183 0.49384848
0.60421168 0.82515874 0.47306566
0.60714070 0.78052787 0.57545874
0.57274702 0.75070940 0.48786735
0.65659194 0.75021891 0.30888598
0.70045579 0.80062772 0.51762244
0.65764891 0.41587530 0.35494151
0.68543693 0.40062237 0.50644585
0.53915717 0.28854455 0.41385452
0.57309176 0.36308827 0.30094283
0.53841142 0.41270058 0.58258346
0.55959202 0.29464851 0.58742631
0.61717417 0.43314636 0.67789761
0.63840893 0.35521124 0.67659719
0.63977859 0.26719634 0.29777863
0.62444238 0.21795981 0.38207954
position of ions in cartesian coordinates (Angst):
6.16362870 10.57923680 4.64098320
7.70839740 7.96439920 3.93010725
3.80132550 9.14977600 3.17294325
19.66206780 12.75538960 7.53862710
16.76644380 11.58500940 7.59861765
18.14739600 15.49555820 7.53869850
7.77423060 9.82592880 4.02078405
4.75261440 10.74207120 3.43622895
10.52126340 10.82438580 5.17100670
13.18918230 9.51751580 5.15975130
10.96084860 8.47850620 7.03360635
18.47325900 11.46958200 6.84502395
19.57624320 14.48826160 6.86465670
19.38742800 8.41984060 6.77268930
17.42844390 6.39395880 5.70235740
17.28721290 7.28871260 8.62732740
8.14911120 10.45796980 2.53892490
8.98344930 10.24385220 5.07942900
5.47245120 11.25614140 2.01485775
3.69781650 11.96121720 3.86480310
18.35344320 11.64022740 5.20191525
19.08014640 9.97957800 7.19126580
19.44302580 14.26170180 5.20769325
20.99832090 15.33071380 7.08377790
11.56752480 9.56924980 5.79548550
10.07072730 9.22242380 8.31032955
13.85430270 11.10842260 5.24020485
18.02743200 7.37100680 7.03935525
18.34422660 7.68133660 9.92382405
18.45706500 5.12802720 5.12044740
5.81311530 10.01894360 5.52475695
6.39773040 11.59832760 4.99607520
7.39531590 10.88752700 2.08840260
7.54525740 7.49793460 4.91327760
8.65811400 7.57992120 3.52879050
6.90600360 7.63201920 3.25305135
3.01214940 9.28192620 2.41682880
3.32592750 8.79719420 4.10150760
4.46916630 8.35013720 2.81992380
4.91080770 11.72835460 1.37597235
2.84268510 11.70535820 4.24543065
11.02131840 11.23374220 3.82935060
10.48023180 11.99690500 6.09072855
13.91016600 8.46415000 5.94295185
13.24246620 9.15872120 3.71153550
10.02355410 7.49272040 6.42033765
12.14646150 7.79569380 7.61972295
9.12331140 9.53943320 8.13073200
10.53393720 9.84935000 8.96828235
14.55830010 11.40260880 4.56369555
13.99706520 11.56829680 6.13227540
19.54792560 12.78225380 8.63597865
20.68741320 12.39291460 7.33968600
18.74730780 12.47060540 4.85667225
16.76412810 11.41026360 8.68457700
16.12314150 10.82479880 7.13141775
16.31962650 12.57123660 7.40772720
18.12635040 16.50317480 7.09598490
18.21422100 15.61055740 8.63188110
17.18241060 15.01418800 7.31801025
19.69775820 15.00437820 4.63328970
21.01367370 16.01255440 7.76433660
19.72946730 8.31750600 5.32412265
20.56310790 8.01244740 7.59668775
16.17471510 5.77089100 6.20781780
17.19275280 7.26176540 4.51414245
16.15234260 8.25401160 8.73875190
16.78776060 5.89297020 8.81139465
18.51522510 8.66292720 10.16846415
19.15226790 7.10422480 10.14895785
19.19335770 5.34392680 4.46667945
18.73327140 4.35919620 5.73119310
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2386
Maximum index for augmentation-charges 1425 (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) : 0.1447811E+04 (-0.4419254E+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 = 13979.61188499
-Hartree energ DENC = -19498.19682431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74004662
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00880927
eigenvalues EBANDS = -1103.20261912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.81124963 eV
energy without entropy = 1447.80244036 energy(sigma->0) = 1447.80831320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223796E+04 (-0.1146760E+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 = 13979.61188499
-Hartree energ DENC = -19498.19682431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74004662
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05506353
eigenvalues EBANDS = -2327.04502999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.01509303 eV
energy without entropy = 223.96002950 energy(sigma->0) = 223.99673852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871230E+03 (-0.5840143E+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 = 13979.61188499
-Hartree energ DENC = -19498.19682431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74004662
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03418295
eigenvalues EBANDS = -2914.14710576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10786333 eV
energy without entropy = -363.14204628 energy(sigma->0) = -363.11925765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7038689E+02 (-0.7014388E+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 = 13979.61188499
-Hartree energ DENC = -19498.19682431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74004662
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03899548
eigenvalues EBANDS = -2984.53881071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49475575 eV
energy without entropy = -433.53375123 energy(sigma->0) = -433.50775424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573782E+01 (-0.1571314E+01)
number of electron 183.9999987 magnetization
augmentation part 8.2874488 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -19498.19682431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74004662
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910591
eigenvalues EBANDS = -2986.11270324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06853785 eV
energy without entropy = -435.10764376 energy(sigma->0) = -435.08157316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598439E+02 (-0.1481600E+02)
number of electron 183.9999995 magnetization
augmentation part 6.3921996 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -19927.10348997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05984577
PAW double counting = 10121.90313196 -9976.41251933
entropy T*S EENTRO = 0.05258895
eigenvalues EBANDS = -2531.43729878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08415082 eV
energy without entropy = -389.13673977 energy(sigma->0) = -389.10168047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470619E+01 (-0.1347252E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1005061 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20069.91040968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26997261
PAW double counting = 15012.77863132 -14868.00865584
entropy T*S EENTRO = 0.03346563
eigenvalues EBANDS = -2392.63012658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61353196 eV
energy without entropy = -385.64699758 energy(sigma->0) = -385.62468717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477530E+01 (-0.2081395E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1955245 magnetization
Broyden mixing:
rms(total) = 0.43068E+00 rms(broyden)= 0.43062E+00
rms(prec ) = 0.44991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2698 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20143.11859501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26571890
PAW double counting = 17226.93003186 -17082.36909386
entropy T*S EENTRO = 0.04897049
eigenvalues EBANDS = -2321.74662514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13600217 eV
energy without entropy = -384.18497265 energy(sigma->0) = -384.15232566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5535014E+00 (-0.1057614E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1683852 magnetization
Broyden mixing:
rms(total) = 0.12336E+00 rms(broyden)= 0.12322E+00
rms(prec ) = 0.14242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
2.2931 1.1233 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20225.81248987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45008336
PAW double counting = 18906.74366304 -18762.48770212
entropy T*S EENTRO = 0.04018793
eigenvalues EBANDS = -2242.36983370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58250078 eV
energy without entropy = -383.62268871 energy(sigma->0) = -383.59589676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6128306E-01 (-0.2798524E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1604880 magnetization
Broyden mixing:
rms(total) = 0.12048E+00 rms(broyden)= 0.12024E+00
rms(prec ) = 0.13838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.3163 1.0634 1.0634 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20243.81551363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92155671
PAW double counting = 18974.26838567 -18829.98239322
entropy T*S EENTRO = 0.05641569
eigenvalues EBANDS = -2224.82325952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52121772 eV
energy without entropy = -383.57763341 energy(sigma->0) = -383.54002295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1838622E-01 (-0.2813903E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1560927 magnetization
Broyden mixing:
rms(total) = 0.95920E-01 rms(broyden)= 0.95624E-01
rms(prec ) = 0.11358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.2512 1.3575 1.0709 1.0709 0.8613 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20250.35933168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07733567
PAW double counting = 18998.65980879 -18854.35717152
entropy T*S EENTRO = 0.04956009
eigenvalues EBANDS = -2218.42662344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50283150 eV
energy without entropy = -383.55239159 energy(sigma->0) = -383.51935153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4927277E-02 (-0.5717260E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1589112 magnetization
Broyden mixing:
rms(total) = 0.10399E+00 rms(broyden)= 0.10372E+00
rms(prec ) = 0.11776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
2.1924 1.6564 1.0524 1.0524 0.6768 0.6768 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20265.30145109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30906785
PAW double counting = 18986.56649381 -18842.20518189
entropy T*S EENTRO = 0.04578337
eigenvalues EBANDS = -2203.76620687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49790423 eV
energy without entropy = -383.54368760 energy(sigma->0) = -383.51316535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3551076E-01 (-0.3079639E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1561534 magnetization
Broyden mixing:
rms(total) = 0.51757E-01 rms(broyden)= 0.51660E-01
rms(prec ) = 0.65043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.0893 2.0893 1.0845 1.0845 0.6848 0.6529 0.6529 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20272.30131982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44337801
PAW double counting = 18980.57486690 -18836.19916402
entropy T*S EENTRO = 0.05219989
eigenvalues EBANDS = -2196.88594500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46239346 eV
energy without entropy = -383.51459336 energy(sigma->0) = -383.47979343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8885121E-02 (-0.1828664E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1530279 magnetization
Broyden mixing:
rms(total) = 0.30583E-01 rms(broyden)= 0.30499E-01
rms(prec ) = 0.43128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.4980 2.4980 1.1335 1.1335 0.9646 0.6810 0.6158 0.6158 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20284.35254395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63667791
PAW double counting = 18964.83388430 -18820.42679161
entropy T*S EENTRO = 0.04848546
eigenvalues EBANDS = -2185.04681105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45350834 eV
energy without entropy = -383.50199380 energy(sigma->0) = -383.46967016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3300793E-02 (-0.1668167E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1504370 magnetization
Broyden mixing:
rms(total) = 0.36446E-01 rms(broyden)= 0.36367E-01
rms(prec ) = 0.43690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
2.6682 2.6682 1.1374 1.1374 1.0309 0.6623 0.6623 0.5342 0.5342 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20302.48842797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91731485
PAW double counting = 18949.70017863 -18805.25824431
entropy T*S EENTRO = 0.04980799
eigenvalues EBANDS = -2167.22442732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45020755 eV
energy without entropy = -383.50001554 energy(sigma->0) = -383.46681021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5065473E-03 (-0.5475723E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1508427 magnetization
Broyden mixing:
rms(total) = 0.26345E-01 rms(broyden)= 0.26206E-01
rms(prec ) = 0.32501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
3.0963 2.5653 1.1145 1.1145 0.9820 0.8027 0.8027 0.5840 0.5840 0.4632
0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20308.31075319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98786440
PAW double counting = 18941.19286950 -18796.74026353
entropy T*S EENTRO = 0.04952313
eigenvalues EBANDS = -2161.48354499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45071410 eV
energy without entropy = -383.50023723 energy(sigma->0) = -383.46722181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5041957E-02 (-0.2493164E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1496564 magnetization
Broyden mixing:
rms(total) = 0.17911E-01 rms(broyden)= 0.17844E-01
rms(prec ) = 0.23212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
3.4825 2.5051 1.2105 1.2105 1.0701 0.8750 0.8750 0.5856 0.5856 0.5911
0.5911 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20315.21909235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05860930
PAW double counting = 18928.04851313 -18783.58853119
entropy T*S EENTRO = 0.04854512
eigenvalues EBANDS = -2154.65739065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45575605 eV
energy without entropy = -383.50430117 energy(sigma->0) = -383.47193776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9051456E-02 (-0.3314422E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1487352 magnetization
Broyden mixing:
rms(total) = 0.11045E-01 rms(broyden)= 0.11006E-01
rms(prec ) = 0.14789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
3.8416 2.4911 1.5392 1.5392 1.0282 1.0282 0.8161 0.8161 0.5872 0.5872
0.5036 0.5036 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20322.61813705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12162103
PAW double counting = 18917.23817692 -18772.77561847
entropy T*S EENTRO = 0.04986330
eigenvalues EBANDS = -2147.33430383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46480751 eV
energy without entropy = -383.51467081 energy(sigma->0) = -383.48142861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1021790E-01 (-0.1867165E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1486815 magnetization
Broyden mixing:
rms(total) = 0.88810E-02 rms(broyden)= 0.88778E-02
rms(prec ) = 0.11156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
4.5276 2.3666 2.3666 1.0577 1.0577 1.0924 1.0924 0.8700 0.8700 0.5968
0.5968 0.5262 0.5262 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20328.45815841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14960149
PAW double counting = 18908.98819889 -18764.52547933
entropy T*S EENTRO = 0.04964613
eigenvalues EBANDS = -2141.53242477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47502541 eV
energy without entropy = -383.52467155 energy(sigma->0) = -383.49157412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8877897E-02 (-0.1311124E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1491595 magnetization
Broyden mixing:
rms(total) = 0.48056E-02 rms(broyden)= 0.47775E-02
rms(prec ) = 0.61834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
5.8150 2.6871 2.4432 1.2867 1.2867 1.1309 1.0050 1.0050 0.7900 0.7900
0.5943 0.5943 0.5294 0.5294 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20332.85595761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16426656
PAW double counting = 18908.42390314 -18763.95998621
entropy T*S EENTRO = 0.04953386
eigenvalues EBANDS = -2137.15925365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48390331 eV
energy without entropy = -383.53343717 energy(sigma->0) = -383.50041460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6971760E-02 (-0.5211572E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1490706 magnetization
Broyden mixing:
rms(total) = 0.44496E-02 rms(broyden)= 0.44458E-02
rms(prec ) = 0.51910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
6.0461 2.6837 2.4808 1.2624 1.2624 1.2005 1.0725 1.0725 0.8086 0.8086
0.5956 0.5956 0.6920 0.3229 0.5280 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20335.37728067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16658554
PAW double counting = 18909.85831674 -18765.39333431
entropy T*S EENTRO = 0.04962072
eigenvalues EBANDS = -2134.64837366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49087507 eV
energy without entropy = -383.54049579 energy(sigma->0) = -383.50741531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2801429E-02 (-0.1249853E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1487882 magnetization
Broyden mixing:
rms(total) = 0.24764E-02 rms(broyden)= 0.24690E-02
rms(prec ) = 0.31512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
6.5391 2.9646 2.4444 1.4654 1.4654 1.1864 1.1056 1.1056 0.9668 0.9668
0.7621 0.7621 0.5959 0.5959 0.5294 0.5294 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20335.81914736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16549826
PAW double counting = 18912.55736416 -18768.09199295
entropy T*S EENTRO = 0.04949167
eigenvalues EBANDS = -2134.20848087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49367650 eV
energy without entropy = -383.54316817 energy(sigma->0) = -383.51017372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4143291E-02 (-0.2155849E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1487035 magnetization
Broyden mixing:
rms(total) = 0.28086E-02 rms(broyden)= 0.28039E-02
rms(prec ) = 0.32543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
7.0973 3.4135 2.2785 2.2785 1.2099 1.2099 1.1854 1.1854 0.9385 0.8927
0.8927 0.7878 0.7878 0.5956 0.5956 0.3229 0.5288 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.34585658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15880891
PAW double counting = 18916.36566284 -18771.90014151
entropy T*S EENTRO = 0.04958393
eigenvalues EBANDS = -2133.67946796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49781979 eV
energy without entropy = -383.54740372 energy(sigma->0) = -383.51434777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2982542E-02 (-0.1513874E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1487185 magnetization
Broyden mixing:
rms(total) = 0.27498E-02 rms(broyden)= 0.27347E-02
rms(prec ) = 0.30611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.3648 3.5154 2.3351 2.3351 1.2722 1.2722 1.0268 1.0268 1.1347 1.1347
1.0398 0.5961 0.5961 0.7667 0.7667 0.7158 0.3229 0.5290 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.68691545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15305851
PAW double counting = 18919.14802015 -18774.68187633
entropy T*S EENTRO = 0.04958325
eigenvalues EBANDS = -2133.33626305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50080233 eV
energy without entropy = -383.55038558 energy(sigma->0) = -383.51733008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8279574E-03 (-0.4220003E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1486484 magnetization
Broyden mixing:
rms(total) = 0.16388E-02 rms(broyden)= 0.16379E-02
rms(prec ) = 0.18565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
7.7012 4.0118 2.4453 2.4453 1.3439 1.3439 1.2153 1.2153 0.9515 0.9515
0.8807 0.8807 0.8468 0.8468 0.8253 0.5959 0.5959 0.3229 0.5290 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.77545448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15217114
PAW double counting = 18918.59246353 -18774.12636745
entropy T*S EENTRO = 0.04950704
eigenvalues EBANDS = -2133.24754065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50163029 eV
energy without entropy = -383.55113733 energy(sigma->0) = -383.51813264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9830816E-03 (-0.4490391E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1485568 magnetization
Broyden mixing:
rms(total) = 0.12213E-02 rms(broyden)= 0.12121E-02
rms(prec ) = 0.13740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
7.9311 4.3748 2.4849 2.4849 1.4567 1.4567 1.2015 1.2015 0.9845 0.9845
1.0456 0.5960 0.5960 0.8441 0.8441 0.8590 0.8590 0.7779 0.3229 0.5290
0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.84461848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15027511
PAW double counting = 18918.29848071 -18773.83265420
entropy T*S EENTRO = 0.04945358
eigenvalues EBANDS = -2133.17714065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50261337 eV
energy without entropy = -383.55206695 energy(sigma->0) = -383.51909790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3676352E-03 (-0.1595578E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1485518 magnetization
Broyden mixing:
rms(total) = 0.14380E-02 rms(broyden)= 0.14359E-02
rms(prec ) = 0.15631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
8.1325 4.7343 2.5813 2.5813 1.6145 1.6145 1.1612 1.1612 0.9711 0.9711
1.0981 1.0517 1.0517 0.5959 0.5959 0.8879 0.7838 0.7838 0.7471 0.3229
0.5290 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.88248139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14981996
PAW double counting = 18918.10178723 -18773.63602168
entropy T*S EENTRO = 0.04952003
eigenvalues EBANDS = -2133.13919573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50298101 eV
energy without entropy = -383.55250104 energy(sigma->0) = -383.51948768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2782016E-03 (-0.1028758E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1485756 magnetization
Broyden mixing:
rms(total) = 0.68822E-03 rms(broyden)= 0.68705E-03
rms(prec ) = 0.75319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
8.4349 5.3851 2.8782 2.5183 1.5900 1.5572 1.5572 1.1166 1.1166 0.9969
0.9969 1.0680 1.0680 1.0478 0.5959 0.5959 0.3229 0.5290 0.5290 0.8044
0.8044 0.8373 0.7429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.90940289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14949304
PAW double counting = 18917.53560911 -18773.06975601
entropy T*S EENTRO = 0.04953653
eigenvalues EBANDS = -2133.11232958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50325921 eV
energy without entropy = -383.55279574 energy(sigma->0) = -383.51977139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1634306E-03 (-0.7949347E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1486061 magnetization
Broyden mixing:
rms(total) = 0.20180E-03 rms(broyden)= 0.19571E-03
rms(prec ) = 0.23865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
8.4909 5.6400 2.9569 2.5340 2.0220 1.4566 1.4566 1.1824 1.1824 1.2803
0.9917 0.9917 1.1134 1.1134 0.5959 0.5959 0.3229 0.5290 0.5290 0.8188
0.8188 0.8344 0.8344 0.7360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.92668578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14946886
PAW double counting = 18917.20233540 -18772.73652878
entropy T*S EENTRO = 0.04953277
eigenvalues EBANDS = -2133.09513569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50342264 eV
energy without entropy = -383.55295541 energy(sigma->0) = -383.51993356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6840403E-04 (-0.2064115E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1486031 magnetization
Broyden mixing:
rms(total) = 0.24874E-03 rms(broyden)= 0.24831E-03
rms(prec ) = 0.27889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
8.5796 5.8092 3.1714 2.5490 2.0234 1.6927 1.6927 1.1424 1.1424 1.0049
1.0049 1.1241 1.1241 1.1259 0.5959 0.5959 0.3229 0.5290 0.5290 0.9157
0.9157 0.8153 0.8153 0.7662 0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.93660169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14948695
PAW double counting = 18917.22454421 -18772.75880417
entropy T*S EENTRO = 0.04951732
eigenvalues EBANDS = -2133.08522423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50349104 eV
energy without entropy = -383.55300836 energy(sigma->0) = -383.51999682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3604366E-04 (-0.9465439E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1486078 magnetization
Broyden mixing:
rms(total) = 0.18730E-03 rms(broyden)= 0.18639E-03
rms(prec ) = 0.20721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
8.6115 6.0023 3.3822 2.4328 2.4328 1.7418 1.7418 1.1823 1.1823 1.1227
1.1227 0.9821 0.9821 0.3229 0.5959 0.5959 0.5290 0.5290 1.0871 0.8021
0.8021 0.9263 0.9263 0.9328 0.9328 0.7603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.94646196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14952464
PAW double counting = 18917.27145144 -18772.80568965
entropy T*S EENTRO = 0.04952696
eigenvalues EBANDS = -2133.07546911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50352709 eV
energy without entropy = -383.55305405 energy(sigma->0) = -383.52003607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2499075E-04 (-0.9087454E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1486082 magnetization
Broyden mixing:
rms(total) = 0.20950E-03 rms(broyden)= 0.20936E-03
rms(prec ) = 0.22677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
8.7074 6.0105 3.6523 2.4787 2.4787 2.2118 2.2118 1.1731 1.1731 1.2586
1.2586 0.9952 0.9952 1.1126 1.0737 1.0737 0.5959 0.5959 0.3229 0.5290
0.5290 0.8117 0.8117 0.8955 0.8955 0.7176 0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.95334699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14958442
PAW double counting = 18917.33477200 -18772.86900278
entropy T*S EENTRO = 0.04953274
eigenvalues EBANDS = -2133.06868205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50355208 eV
energy without entropy = -383.55308482 energy(sigma->0) = -383.52006299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1863212E-04 (-0.7230192E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1486012 magnetization
Broyden mixing:
rms(total) = 0.16649E-03 rms(broyden)= 0.16560E-03
rms(prec ) = 0.17694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
8.8067 6.5222 4.3736 2.5923 2.5923 1.9551 1.9551 1.1542 1.1542 1.3811
1.1979 1.1979 0.9807 0.9807 0.3229 0.5959 0.5959 1.1047 1.1047 0.5290
0.5290 0.9028 0.9028 0.7937 0.7937 0.8377 0.8377 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.95874880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14961154
PAW double counting = 18917.35379882 -18772.88802444
entropy T*S EENTRO = 0.04952317
eigenvalues EBANDS = -2133.06332157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50357071 eV
energy without entropy = -383.55309388 energy(sigma->0) = -383.52007843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5806232E-05 (-0.3453513E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1486012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.61188499
-Hartree energ DENC = -20336.96083253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14960347
PAW double counting = 18917.36783035 -18772.90206491
entropy T*S EENTRO = 0.04952222
eigenvalues EBANDS = -2133.06122570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50357652 eV
energy without entropy = -383.55309874 energy(sigma->0) = -383.52008392
--------------------------------------------------------------------------------------------------------
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 -57.5967 2 -57.4375 3 -57.9748 4 -57.6561 5 -57.5506
6 -58.0193 7 -93.0948 8 -93.5270 9 -93.0426 10 -92.7849
11 -92.7665 12 -93.1688 13 -93.5807 14 -93.1292 15 -92.8367
16 -92.7794 17 -79.4009 18 -79.7143 19 -80.4294 20 -80.2505
21 -79.4862 22 -79.8164 23 -80.4777 24 -80.3088 25 -71.9762
26 -72.2132 27 -72.2643 28 -71.9272 29 -72.1851 30 -72.3196
31 -41.7166 32 -41.6243 33 -43.4824 34 -41.2314 35 -41.1914
36 -41.2915 37 -41.7748 38 -41.8072 39 -41.7441 40 -44.7251
41 -44.6787 42 -39.7479 43 -39.7374 44 -39.6828 45 -39.7667
46 -39.7024 47 -39.8049 48 -42.9344 49 -42.9035 50 -42.9010
51 -43.0106 52 -41.7703 53 -41.6780 54 -43.5136 55 -41.3647
56 -41.3050 57 -41.4520 58 -41.8115 59 -41.8455 60 -41.7853
61 -44.7717 62 -44.8179 63 -39.9233 64 -39.8206 65 -39.8729
66 -39.8320 67 -39.7159 68 -39.7723 69 -42.8456 70 -42.9271
71 -43.1237 72 -43.0159
E-fermi : -5.1873 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0532 2.00000
2 -24.9966 2.00000
3 -24.5271 2.00000
4 -24.4478 2.00000
5 -24.1462 2.00000
6 -24.0733 2.00000
7 -23.6369 2.00000
8 -23.5526 2.00000
9 -20.5171 2.00000
10 -20.5152 2.00000
11 -20.3230 2.00000
12 -20.3193 2.00000
13 -19.5362 2.00000
14 -19.5359 2.00000
15 -17.2872 2.00000
16 -17.2371 2.00000
17 -16.7963 2.00000
18 -16.7200 2.00000
19 -16.3934 2.00000
20 -16.2948 2.00000
21 -13.7073 2.00000
22 -13.5911 2.00000
23 -13.3700 2.00000
24 -13.2349 2.00000
25 -12.8020 2.00000
26 -12.7571 2.00000
27 -12.5632 2.00000
28 -12.5032 2.00000
29 -12.2634 2.00000
30 -12.1577 2.00000
31 -11.7033 2.00000
32 -11.6367 2.00000
33 -11.4505 2.00000
34 -11.3546 2.00000
35 -11.3145 2.00000
36 -11.2996 2.00000
37 -10.5627 2.00000
38 -10.5213 2.00000
39 -10.2364 2.00000
40 -10.1795 2.00000
41 -9.9987 2.00000
42 -9.9389 2.00000
43 -9.8412 2.00000
44 -9.7963 2.00000
45 -9.6453 2.00000
46 -9.6282 2.00000
47 -9.5718 2.00000
48 -9.4883 2.00000
49 -9.4560 2.00000
50 -9.3849 2.00000
51 -9.2644 2.00000
52 -9.1697 2.00000
53 -9.1565 2.00000
54 -9.0922 2.00000
55 -9.0733 2.00000
56 -8.9551 2.00000
57 -8.7915 2.00000
58 -8.7267 2.00000
59 -8.6415 2.00000
60 -8.6251 2.00000
61 -8.4804 2.00000
62 -8.4506 2.00000
63 -8.2329 2.00000
64 -8.1913 2.00000
65 -8.1085 2.00000
66 -8.0758 2.00000
67 -7.9270 2.00000
68 -7.9170 2.00000
69 -7.8438 2.00000
70 -7.8008 2.00000
71 -7.5329 2.00000
72 -7.4709 2.00000
73 -7.4320 2.00000
74 -7.3608 2.00000
75 -7.1931 2.00000
76 -7.0983 2.00000
77 -7.0720 2.00000
78 -7.0521 2.00000
79 -6.8657 2.00000
80 -6.8453 2.00000
81 -6.7653 2.00000
82 -6.7318 2.00000
83 -6.6893 2.00000
84 -6.5844 2.00000
85 -6.0886 2.00000
86 -6.0313 2.00000
87 -5.9709 2.00000
88 -5.8973 2.00001
89 -5.3957 2.05794
90 -5.3826 2.04502
91 -5.3511 1.98953
92 -5.3239 1.90751
93 -0.8264 -0.00000
94 -0.7736 -0.00000
95 -0.3694 -0.00000
96 -0.3307 -0.00000
97 -0.2021 -0.00000
98 -0.1075 -0.00000
99 -0.0622 -0.00000
100 -0.0403 -0.00000
101 0.1430 0.00000
102 0.2430 0.00000
103 0.2886 0.00000
104 0.3355 0.00000
105 0.3805 0.00000
106 0.4059 0.00000
107 0.5159 0.00000
108 0.5230 0.00000
109 0.5464 0.00000
110 0.6045 0.00000
111 0.6370 0.00000
112 0.6605 0.00000
113 0.6769 0.00000
114 0.6980 0.00000
115 0.7498 0.00000
116 0.7706 0.00000
117 0.8024 0.00000
118 0.8159 0.00000
119 0.8339 0.00000
120 0.8468 0.00000
121 0.9076 0.00000
122 0.9207 0.00000
123 0.9235 0.00000
124 1.0448 0.00000
125 1.0480 0.00000
126 1.0819 0.00000
127 1.0947 0.00000
128 1.1137 0.00000
129 1.1505 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 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.443 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.014 -0.003 8.443 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.103 0.205 -0.037 0.015 0.032 -0.006
-3.076 1.331 -0.077 -0.161 0.036 -0.008 -0.018 0.004
0.103 -0.077 1.592 0.001 -0.006 0.137 -0.003 0.005
0.205 -0.161 0.001 1.587 0.000 -0.003 0.131 -0.002
-0.037 0.036 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -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 5021.86801 3711.21852 5246.51269 609.21901 -441.66502 1355.18954
Hartree 7015.77294 5841.63464 7479.56087 510.11808 -373.84706 1316.13721
E(xc) -723.82267 -724.03761 -723.84779 0.28410 -0.28329 -0.10859
Local -14029.23594-11542.17188-14692.89762 -1111.42007 794.75641 -2674.45520
n-local -65.44551 -63.02007 -64.71632 -0.05984 -0.18567 -1.69855
augment 10.96859 10.24879 10.06465 -0.36503 1.43337 0.00809
Kinetic 2746.06609 2741.80293 2721.57740 -7.70249 19.63774 4.67537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0657461 -11.5619255 -10.9833757 0.0737475 -0.1535165 -0.2521354
in kB -1.9699208 -2.0582505 -1.9552573 0.0131285 -0.0273290 -0.0448851
external PRESSURE = -1.9944762 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.320E+02 -.105E+03 -.922E+02 0.306E+02 0.102E+03 -.117E+01 0.138E+01 0.333E+01 -.730E-04 -.431E-04 0.879E-04
0.541E+02 0.182E+03 0.251E+02 -.538E+02 -.179E+03 -.247E+02 -.351E+00 -.302E+01 -.356E+00 -.562E-04 -.690E-04 0.465E-04
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.239E+02 -.169E+01 -.254E+01 -.306E+00 0.194E-06 0.116E-04 0.305E-04
-.126E+03 -.288E+02 -.103E+03 0.124E+03 0.289E+02 0.101E+03 0.272E+01 -.166E+00 0.260E+01 0.108E-03 -.439E-04 0.260E-04
0.828E+02 -.543E+02 -.920E+02 -.799E+02 0.537E+02 0.908E+02 -.284E+01 0.491E+00 0.116E+01 0.402E-03 -.425E-04 0.349E-03
0.554E+02 -.147E+03 -.630E+02 -.533E+02 0.146E+03 0.617E+02 -.217E+01 0.169E+01 0.128E+01 0.953E-04 -.168E-04 0.104E-03
0.789E+02 0.534E+02 -.320E+01 -.813E+02 -.553E+02 0.157E+01 0.256E+01 0.200E+01 0.172E+01 -.209E-03 -.119E-03 0.332E-05
0.113E+03 0.230E+02 -.212E+02 -.113E+03 -.258E+02 0.228E+02 0.135E+00 0.280E+01 -.158E+01 -.158E-03 0.887E-04 0.140E-03
-.287E+02 -.160E+03 0.249E+02 0.303E+02 0.163E+03 -.262E+02 -.148E+01 -.245E+01 0.122E+01 -.404E-03 -.241E-03 0.393E-03
-.562E+02 0.957E+02 0.754E+02 0.577E+02 -.967E+02 -.762E+02 -.152E+01 0.965E+00 0.848E+00 -.891E-03 -.119E-02 0.862E-04
0.106E+02 0.161E+03 -.752E+02 -.108E+02 -.163E+03 0.765E+02 0.204E+00 0.217E+01 -.133E+01 -.610E-03 0.230E-03 0.755E-03
-.298E+02 -.489E+02 -.491E+02 0.280E+02 0.516E+02 0.495E+02 0.177E+01 -.265E+01 -.448E+00 0.199E-03 0.552E-04 0.646E-05
-.384E+02 -.871E+02 -.566E+02 0.364E+02 0.867E+02 0.591E+02 0.199E+01 0.399E+00 -.262E+01 0.234E-03 0.206E-04 0.902E-05
-.203E+03 0.101E+03 0.501E+02 0.205E+03 -.103E+03 -.517E+02 -.209E+01 0.221E+01 0.163E+01 -.107E-04 -.526E-03 0.187E-03
0.559E+02 0.958E+02 0.859E+02 -.579E+02 -.962E+02 -.876E+02 0.207E+01 0.384E+00 0.171E+01 0.333E-03 -.952E-04 0.242E-03
0.803E+02 0.110E+03 -.989E+02 -.816E+02 -.110E+03 0.101E+03 0.128E+01 0.181E+00 -.178E+01 0.547E-03 -.414E-04 0.287E-03
-.897E+02 -.581E+02 0.262E+03 0.125E+03 0.536E+02 -.273E+03 -.357E+02 0.450E+01 0.110E+02 -.220E-03 -.103E-03 -.451E-04
0.695E+02 -.569E+02 -.100E+03 -.768E+02 0.540E+02 0.117E+03 0.703E+01 0.285E+01 -.171E+02 -.284E-03 -.190E-03 0.396E-03
0.600E+02 -.110E+03 0.243E+03 -.262E+02 0.101E+03 -.243E+03 -.338E+02 0.916E+01 -.946E+00 -.976E-04 -.104E-03 0.691E-04
0.228E+03 -.228E+03 -.552E+02 -.212E+03 0.262E+03 0.477E+02 -.160E+02 -.334E+02 0.758E+01 0.111E-03 0.728E-04 0.804E-04
-.169E+02 0.220E+02 0.287E+03 -.193E+00 -.500E+02 -.304E+03 0.172E+02 0.280E+02 0.178E+02 0.587E-03 -.105E-03 -.212E-04
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-.797E+02 -.115E+03 0.250E+03 0.684E+02 0.827E+02 -.255E+03 0.114E+02 0.326E+02 0.546E+01 0.236E-03 -.142E-03 -.372E-04
-.304E+03 -.173E+03 -.244E+02 0.330E+03 0.159E+03 -.199E+00 -.260E+02 0.131E+02 0.244E+02 0.175E-03 -.216E-03 -.102E-03
-.139E+02 0.465E+02 -.820E+01 0.138E+02 -.478E+02 0.885E+01 0.777E-01 0.134E+01 -.663E+00 -.121E-02 -.579E-03 0.688E-03
0.921E+02 0.421E+02 -.201E+03 -.906E+02 -.576E+02 0.205E+03 -.132E+01 0.155E+02 -.354E+01 -.330E-03 -.269E-03 0.480E-03
-.725E+01 -.119E+03 0.659E+02 -.602E+01 0.119E+03 -.711E+02 0.133E+02 0.145E+00 0.500E+01 0.692E-03 -.401E-03 0.441E-03
-.341E+02 0.126E+03 0.184E+01 0.333E+02 -.126E+03 -.171E+01 0.881E+00 0.711E+00 -.341E+00 0.322E-03 -.247E-03 0.503E-03
-.650E+02 0.765E+02 -.208E+03 0.525E+02 -.814E+02 0.212E+03 0.126E+02 0.522E+01 -.466E+01 -.839E-04 -.170E-03 0.806E-04
-.669E+02 0.179E+03 0.993E+02 0.526E+02 -.181E+03 -.105E+03 0.140E+02 0.989E+00 0.609E+01 0.683E-05 0.151E-03 0.181E-03
0.430E+02 0.269E+02 -.722E+02 -.446E+02 -.296E+02 0.764E+02 0.163E+01 0.264E+01 -.425E+01 -.138E-04 -.117E-04 0.445E-04
0.786E+01 -.741E+02 -.421E+02 -.672E+01 0.790E+02 0.438E+02 -.113E+01 -.487E+01 -.175E+01 -.220E-04 0.740E-07 0.326E-04
0.447E+02 -.488E+02 0.768E+02 -.509E+02 0.524E+02 -.807E+02 0.613E+01 -.361E+01 0.391E+01 -.235E-04 -.114E-04 -.153E-04
0.260E+02 0.631E+02 -.496E+02 -.268E+02 -.654E+02 0.543E+02 0.759E+00 0.233E+01 -.480E+01 -.221E-05 -.152E-04 0.356E-04
-.370E+02 0.601E+02 0.333E+02 0.417E+02 -.620E+02 -.353E+02 -.465E+01 0.192E+01 0.197E+01 -.109E-04 -.323E-04 0.569E-05
0.487E+02 0.579E+02 0.412E+02 -.525E+02 -.596E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 -.940E-05 -.166E-04 -.230E-05
0.709E+02 0.139E+02 0.471E+02 -.747E+02 -.134E+02 -.508E+02 0.385E+01 -.590E+00 0.370E+01 -.966E-05 0.346E-05 -.836E-05
0.562E+02 0.404E+02 -.473E+02 -.585E+02 -.422E+02 0.518E+02 0.232E+01 0.178E+01 -.449E+01 -.533E-05 0.179E-05 0.282E-04
0.234E+01 0.678E+02 0.275E+02 0.905E+00 -.718E+02 -.292E+02 -.324E+01 0.395E+01 0.175E+01 0.911E-05 -.583E-05 -.806E-07
0.639E+02 -.609E+02 0.919E+02 -.684E+02 0.648E+02 -.973E+02 0.457E+01 -.405E+01 0.551E+01 -.490E-04 0.171E-04 -.429E-04
0.112E+03 0.105E+01 -.442E+02 -.120E+03 -.296E+01 0.475E+02 0.735E+01 0.193E+01 -.326E+01 0.126E-03 0.354E-04 -.319E-04
-.132E+02 -.349E+02 0.481E+02 0.142E+02 0.358E+02 -.509E+02 -.104E+01 -.887E+00 0.285E+01 -.148E-03 -.782E-05 -.548E-04
0.719E+01 -.625E+02 -.272E+02 -.727E+01 0.650E+02 0.292E+02 0.768E-01 -.244E+01 -.190E+01 -.127E-03 -.247E-04 0.105E-03
-.154E+02 0.412E+02 -.820E+01 0.169E+02 -.434E+02 0.978E+01 -.148E+01 0.214E+01 -.158E+01 0.142E-04 -.226E-03 0.122E-03
-.778E+01 0.230E+02 0.556E+02 0.787E+01 -.238E+02 -.586E+02 -.101E+00 0.756E+00 0.299E+01 -.760E-04 -.179E-03 -.163E-03
0.249E+02 0.597E+02 -.118E+01 -.268E+02 -.618E+02 -.700E-01 0.192E+01 0.205E+01 0.126E+01 -.361E-04 0.325E-04 0.113E-03
-.180E+02 0.434E+02 -.312E+02 0.205E+02 -.449E+02 0.324E+02 -.248E+01 0.146E+01 -.123E+01 -.146E-03 -.553E-05 0.104E-03
0.857E+02 -.181E+02 -.250E+02 -.926E+02 0.203E+02 0.237E+02 0.680E+01 -.218E+01 0.124E+01 0.329E-03 -.135E-03 0.118E-03
-.179E+02 -.443E+02 -.779E+02 0.211E+02 0.486E+02 0.825E+02 -.322E+01 -.429E+01 -.467E+01 -.226E-03 -.259E-03 -.198E-03
-.446E+02 -.378E+02 0.670E+02 0.494E+02 0.399E+02 -.717E+02 -.488E+01 -.211E+01 0.480E+01 0.523E-03 0.203E-03 -.463E-03
-.221E+01 -.555E+02 -.594E+02 0.319E+01 0.589E+02 0.660E+02 -.950E+00 -.336E+01 -.638E+01 0.102E-03 0.308E-03 0.666E-03
-.207E+02 -.101E+02 -.855E+02 0.202E+02 0.102E+02 0.908E+02 0.507E+00 -.834E-01 -.524E+01 0.160E-04 -.128E-04 0.333E-04
-.932E+02 0.157E+02 -.683E+01 0.981E+02 -.174E+02 0.594E+01 -.489E+01 0.175E+01 0.902E+00 0.237E-04 -.192E-04 -.310E-05
-.371E+02 -.610E+02 0.754E+02 0.402E+02 0.677E+02 -.783E+02 -.314E+01 -.671E+01 0.301E+01 0.558E-04 -.341E-04 0.593E-06
0.154E+02 -.469E+01 -.809E+02 -.154E+02 0.381E+01 0.862E+02 0.644E-01 0.878E+00 -.531E+01 0.552E-04 -.329E-04 0.884E-04
0.443E+02 0.263E+02 0.543E+01 -.475E+02 -.301E+02 -.772E+01 0.317E+01 0.376E+01 0.229E+01 0.158E-03 -.477E-04 0.143E-03
0.421E+02 -.637E+02 -.890E+01 -.444E+02 0.685E+02 0.798E+01 0.221E+01 -.478E+01 0.921E+00 0.854E-04 0.390E-04 0.896E-04
0.113E+02 -.816E+02 0.140E+02 -.115E+02 0.866E+02 -.162E+02 0.158E+00 -.493E+01 0.214E+01 0.174E-04 -.943E-05 0.222E-04
0.423E+01 -.353E+02 -.734E+02 -.397E+01 0.358E+02 0.787E+02 -.254E+00 -.581E+00 -.532E+01 0.159E-04 -.446E-05 0.398E-04
0.624E+02 -.142E+02 -.744E+00 -.672E+02 0.119E+02 -.330E+00 0.475E+01 0.231E+01 0.107E+01 0.335E-04 0.839E-05 0.317E-04
-.363E+02 -.875E+02 0.869E+02 0.384E+02 0.936E+02 -.919E+02 -.214E+01 -.615E+01 0.503E+01 0.273E-04 -.331E-04 -.628E-05
-.374E+02 -.894E+02 -.727E+02 0.377E+02 0.957E+02 0.789E+02 -.384E+00 -.605E+01 -.593E+01 0.108E-04 -.113E-03 -.793E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.542E+02 -.721E+00 0.164E+00 0.300E+01 0.171E-04 -.480E-04 0.345E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.264E+02 0.208E+02 -.243E+01 0.837E+00 -.171E+01 -.475E-04 -.509E-04 0.366E-04
0.380E+02 0.426E+02 -.674E+00 -.406E+02 -.439E+02 0.168E+01 0.265E+01 0.131E+01 -.102E+01 0.741E-04 -.202E-04 0.409E-04
0.722E+01 0.432E+00 0.516E+02 -.775E+01 0.138E+01 -.541E+02 0.516E+00 -.181E+01 0.248E+01 0.817E-04 -.635E-04 0.429E-04
0.388E+02 -.251E+01 -.271E+02 -.411E+02 0.447E+01 0.273E+02 0.235E+01 -.196E+01 -.239E+00 0.139E-03 -.842E-04 0.826E-04
0.184E+02 0.568E+02 -.248E+02 -.195E+02 -.596E+02 0.252E+02 0.106E+01 0.285E+01 -.410E+00 0.956E-04 0.740E-04 0.141E-04
-.255E+02 -.574E+02 -.557E+02 0.266E+02 0.637E+02 0.574E+02 -.110E+01 -.668E+01 -.174E+01 -.288E-04 -.248E-03 -.638E-04
-.749E+02 0.565E+02 -.462E+02 0.805E+02 -.605E+02 0.479E+02 -.563E+01 0.409E+01 -.166E+01 -.181E-03 0.120E-03 -.817E-04
-.704E+02 0.114E+02 0.649E+02 0.760E+02 -.977E+01 -.701E+02 -.534E+01 -.156E+01 0.489E+01 -.689E-04 0.501E-05 0.102E-03
-.335E+02 0.834E+02 -.322E+02 0.354E+02 -.887E+02 0.364E+02 -.186E+01 0.542E+01 -.421E+01 -.264E-04 0.124E-03 -.296E-04
-----------------------------------------------------------------------------------------------
0.373E+02 -.592E+02 -.347E+02 -.782E-13 -.995E-13 0.242E-12 -.374E+02 0.592E+02 0.347E+02 0.333E-03 -.561E-02 0.657E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16363 10.57924 4.64098 -0.036220 -0.001344 0.014155
7.70840 7.96440 3.93011 -0.020919 -0.043081 -0.007039
3.80133 9.14978 3.17294 -0.003269 0.019449 -0.007242
19.66207 12.75539 7.53863 0.029134 0.012850 0.014757
16.76644 11.58501 7.59862 0.060300 -0.046074 0.015724
18.14740 15.49556 7.53870 0.009515 -0.009503 -0.002435
7.77423 9.82593 4.02078 0.138211 0.060016 0.084654
4.75261 10.74207 3.43623 -0.002080 -0.013697 0.029422
10.52126 10.82439 5.17101 0.083524 0.016752 -0.017577
13.18918 9.51752 5.15975 0.027819 -0.016894 0.011169
10.96085 8.47851 7.03361 -0.039450 -0.018199 -0.023448
18.47326 11.46958 6.84502 -0.067476 0.082322 -0.065305
19.57624 14.48826 6.86466 -0.051779 -0.025806 -0.059203
19.38743 8.41984 6.77269 -0.013960 -0.054910 0.077256
17.42844 6.39396 5.70236 0.126306 0.058499 0.030698
17.28721 7.28871 8.62733 -0.055249 -0.031894 0.114257
8.14911 10.45797 2.53892 0.067561 -0.032655 0.060787
8.98345 10.24385 5.07943 -0.231737 -0.087942 -0.106839
5.47245 11.25614 2.01486 -0.056511 0.084343 -0.091036
3.69782 11.96122 3.86480 -0.062232 -0.013469 0.019523
18.35344 11.64023 5.20192 0.056827 0.051501 -0.013646
19.08015 9.97958 7.19127 0.004924 -0.043208 0.020487
19.44303 14.26170 5.20769 0.041835 0.106852 -0.036755
20.99832 15.33071 7.08378 -0.005678 -0.217457 -0.196254
11.56752 9.56925 5.79549 -0.014411 -0.005639 -0.008946
10.07073 9.22242 8.31033 0.136105 0.041463 0.080085
13.85430 11.10842 5.24020 0.061717 -0.024566 -0.190109
18.02743 7.37101 7.03936 0.033597 -0.030279 -0.205286
18.34423 7.68134 9.92382 0.112292 0.352749 0.167201
18.45706 5.12803 5.12045 -0.316907 -0.106491 0.386655
5.81312 10.01894 5.52476 0.005889 -0.017279 0.007886
6.39773 11.59833 4.99608 0.013963 0.018424 -0.013263
7.39532 10.88753 2.08840 -0.077953 0.031233 -0.056665
7.54526 7.49793 4.91328 0.005105 0.021505 0.000120
8.65811 7.57992 3.52879 0.010010 -0.012380 0.001893
6.90600 7.63202 3.25305 0.005973 -0.005463 0.006583
3.01215 9.28193 2.41683 -0.008020 -0.005645 -0.001716
3.32593 8.79719 4.10151 0.001803 0.002613 0.006909
4.46917 8.35014 2.81992 0.008401 -0.011739 -0.001903
4.91081 11.72835 1.37597 0.075666 -0.064240 0.082221
2.84269 11.70536 4.24543 0.051727 0.017850 -0.025236
11.02132 11.23374 3.82935 0.004708 0.003134 -0.010260
10.48023 11.99691 6.09073 -0.000795 0.013673 0.019908
13.91017 8.46415 5.94295 -0.001497 0.012035 -0.000111
13.24247 9.15872 3.71154 -0.014467 0.001723 -0.020446
10.02355 7.49272 6.42034 0.008715 0.001007 0.009665
12.14646 7.79569 7.61972 0.011278 0.001129 0.013467
9.12331 9.53943 8.13073 -0.119374 0.028718 -0.017976
10.53394 9.84935 8.96828 -0.027394 -0.066731 -0.065518
14.55830 11.40261 4.56370 -0.055330 -0.036641 0.050777
13.99707 11.56830 6.13228 0.031144 0.072779 0.140519
19.54793 12.78225 8.63598 0.022967 0.013583 0.008464
20.68741 12.39291 7.33969 -0.028321 -0.009100 0.010446
18.74731 12.47061 4.85667 -0.041230 -0.053680 0.043576
16.76413 11.41026 8.68458 0.020169 -0.001903 0.003336
16.12314 10.82480 7.13142 -0.039489 -0.014873 0.008250
16.31963 12.57124 7.40773 -0.025069 0.044905 -0.001920
18.12635 16.50317 7.09598 -0.007092 0.004884 -0.009271
18.21422 15.61056 8.63188 0.004134 -0.002762 0.010096
17.18241 15.01419 7.31801 0.018117 0.001512 -0.004744
19.69776 15.00438 4.63329 -0.033495 -0.090174 0.072783
21.01367 16.01255 7.76434 0.013808 0.213335 0.205129
19.72947 8.31751 5.32412 0.020684 0.004493 -0.053532
20.56311 8.01245 7.59669 -0.013086 -0.003238 -0.017032
16.17472 5.77089 6.20782 -0.035518 -0.025095 -0.011249
17.19275 7.26177 4.51414 -0.013429 0.001335 0.014013
16.15234 8.25401 8.73875 0.011639 0.003262 -0.025554
16.78776 5.89297 8.81139 0.027707 0.013038 -0.017943
18.51523 8.66293 10.16846 -0.052124 -0.396379 -0.095409
19.15227 7.10422 10.14896 -0.044622 0.057904 -0.025586
19.19336 5.34393 4.46668 0.293429 0.100149 -0.279541
18.73327 4.35920 5.73119 -0.040520 0.069409 -0.056874
-----------------------------------------------------------------------------------
total drift: -0.037367 -0.023887 0.013165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5035765159 eV
energy without entropy= -383.5530987375 energy(sigma->0) = -383.52008392
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.667 0.957 0.331 1.955
8 0.672 0.958 0.318 1.948
9 0.677 0.963 0.268 1.909
10 0.678 0.984 0.239 1.902
11 0.679 0.981 0.235 1.896
12 0.666 0.960 0.336 1.962
13 0.672 0.958 0.317 1.946
14 0.673 0.965 0.274 1.913
15 0.678 0.978 0.233 1.890
16 0.679 0.981 0.239 1.900
17 1.244 2.951 0.010 4.205
18 1.236 2.970 0.005 4.211
19 1.242 2.952 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.950 0.010 4.202
24 1.245 2.947 0.011 4.203
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.237 0.014 3.214
28 0.975 2.194 0.006 3.175
29 0.960 2.238 0.014 3.211
30 0.965 2.234 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
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 0.165
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 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.163
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.161 0.004 0.000 0.165
71 0.163 0.004 0.000 0.168
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 736.270
User time (sec): 658.704
System time (sec): 77.566
Elapsed time (sec): 735.701
Maximum memory used (kb): 1308124.
Average memory used (kb): N/A
Minor page faults: 392031
Major page faults: 0
Voluntary context switches: 12085