iterations/neb0_image07_iter31_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 04:38:37
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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.271 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.641 0.481- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.550 0.583 0.491- 57 1.09 56 1.10 55 1.10 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.272 0.489 0.290- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.366- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.451 0.473 0.361- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.378 0.421 0.491- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.605 0.577 0.436- 22 1.65 21 1.66 5 1.85 4 1.87
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.562 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.157- 40 0.97 8 1.68
20 0.137 0.596 0.278- 41 0.97 8 1.67
21 0.599 0.585 0.327- 54 0.98 12 1.66
22 0.623 0.501 0.457- 14 1.64 12 1.65
23 0.635 0.715 0.325- 61 0.97 13 1.68
24 0.687 0.768 0.451- 62 0.97 13 1.66
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73
27 0.467 0.556 0.360- 51 1.02 50 1.03 10 1.73
28 0.587 0.371 0.447- 14 1.74 15 1.75 16 1.76
29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72
30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.227 0.577 0.356- 1 1.10
33 0.260 0.542 0.161- 17 0.98
34 0.265 0.373 0.349- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.50
44 0.477 0.424 0.417- 10 1.51
45 0.454 0.452 0.266- 10 1.50
46 0.347 0.371 0.451- 11 1.49
47 0.418 0.387 0.530- 11 1.49
48 0.318 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.495 0.567 0.323- 27 1.03
51 0.469 0.578 0.421- 27 1.02
52 0.638 0.641 0.553- 4 1.10
53 0.678 0.622 0.469- 4 1.10
54 0.611 0.626 0.302- 21 0.98
55 0.550 0.576 0.564- 5 1.10
56 0.532 0.541 0.460- 5 1.10
57 0.533 0.630 0.475- 5 1.09
58 0.591 0.827 0.451- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.287- 23 0.97
62 0.687 0.803 0.496- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.484- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.559 0.365 0.279- 15 1.49
67 0.525 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.654- 29 1.02
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.221 0.362- 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)
0.218618340 0.526272380 0.331679170
0.270618840 0.395985950 0.283096940
0.140435020 0.455043580 0.233023350
0.644121670 0.640682360 0.480955800
0.549532090 0.582956770 0.491389170
0.591646630 0.776607880 0.480772590
0.272429350 0.489184430 0.289744840
0.171946630 0.534776110 0.250833460
0.363661350 0.538524580 0.365653610
0.450946000 0.473142410 0.361148400
0.378005440 0.420793000 0.491053910
0.604669760 0.576880240 0.436188880
0.639592370 0.726835280 0.435707750
0.632580830 0.422806360 0.429597060
0.567565410 0.321607710 0.359069660
0.562398260 0.367579300 0.554201280
0.285082460 0.521938210 0.191735230
0.312109170 0.510073990 0.361022040
0.196379750 0.560913760 0.156564620
0.136521700 0.595714460 0.278069290
0.598624730 0.584747280 0.326665080
0.622928220 0.500898980 0.457119620
0.634899040 0.715436780 0.325450700
0.687005090 0.768383510 0.451233230
0.397722110 0.474512360 0.406801910
0.349082600 0.458956060 0.576470150
0.467128640 0.556304600 0.359818950
0.587032460 0.370879550 0.447475810
0.597922570 0.386317070 0.640608500
0.602357930 0.258811520 0.321270550
0.207034950 0.497666670 0.390177230
0.226550550 0.577075950 0.355836730
0.259661660 0.542442820 0.161237940
0.265431150 0.372946130 0.348881000
0.302334510 0.376978290 0.256290830
0.243842530 0.379010650 0.238302190
0.113900290 0.461247100 0.182977380
0.124876840 0.437370680 0.295244730
0.162795560 0.415140940 0.209477680
0.177861400 0.583732680 0.113311490
0.108187060 0.583218990 0.303994440
0.380106560 0.558292210 0.275810000
0.363034380 0.597344070 0.427270980
0.477156800 0.424385960 0.417185420
0.454316330 0.451917870 0.265787420
0.346602070 0.371445470 0.450543600
0.417921380 0.387027700 0.529695170
0.317507350 0.475711060 0.564988390
0.365142420 0.489675430 0.620062800
0.495269240 0.566539040 0.322812000
0.469186280 0.577982150 0.421321470
0.638003080 0.641123370 0.553475640
0.678311660 0.622315090 0.469039260
0.611404430 0.625871890 0.301916580
0.549599900 0.575731150 0.564398030
0.531923790 0.540558170 0.460304390
0.532623120 0.629869760 0.474990150
0.590914920 0.827041510 0.451326990
0.593692740 0.782266530 0.553697310
0.559524810 0.752611300 0.465603130
0.642868230 0.752792530 0.287327920
0.687193030 0.803055660 0.496428240
0.643915330 0.418059940 0.332507090
0.671759670 0.402667380 0.484365670
0.525762690 0.289683450 0.391985970
0.559346420 0.364696750 0.279414760
0.525392070 0.416938660 0.561453010
0.545197240 0.298063720 0.565800360
0.604074340 0.434987580 0.656092490
0.624814280 0.357178710 0.654305380
0.627075510 0.270004560 0.277303630
0.611996850 0.221066940 0.362441650
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)
0.21861834 0.52627238 0.33167917
0.27061884 0.39598595 0.28309694
0.14043502 0.45504358 0.23302335
0.64412167 0.64068236 0.48095580
0.54953209 0.58295677 0.49138917
0.59164663 0.77660788 0.48077259
0.27242935 0.48918443 0.28974484
0.17194663 0.53477611 0.25083346
0.36366135 0.53852458 0.36565361
0.45094600 0.47314241 0.36114840
0.37800544 0.42079300 0.49105391
0.60466976 0.57688024 0.43618888
0.63959237 0.72683528 0.43570775
0.63258083 0.42280636 0.42959706
0.56756541 0.32160771 0.35906966
0.56239826 0.36757930 0.55420128
0.28508246 0.52193821 0.19173523
0.31210917 0.51007399 0.36102204
0.19637975 0.56091376 0.15656462
0.13652170 0.59571446 0.27806929
0.59862473 0.58474728 0.32666508
0.62292822 0.50089898 0.45711962
0.63489904 0.71543678 0.32545070
0.68700509 0.76838351 0.45123323
0.39772211 0.47451236 0.40680191
0.34908260 0.45895606 0.57647015
0.46712864 0.55630460 0.35981895
0.58703246 0.37087955 0.44747581
0.59792257 0.38631707 0.64060850
0.60235793 0.25881152 0.32127055
0.20703495 0.49766667 0.39017723
0.22655055 0.57707595 0.35583673
0.25966166 0.54244282 0.16123794
0.26543115 0.37294613 0.34888100
0.30233451 0.37697829 0.25629083
0.24384253 0.37901065 0.23830219
0.11390029 0.46124710 0.18297738
0.12487684 0.43737068 0.29524473
0.16279556 0.41514094 0.20947768
0.17786140 0.58373268 0.11331149
0.10818706 0.58321899 0.30399444
0.38010656 0.55829221 0.27581000
0.36303438 0.59734407 0.42727098
0.47715680 0.42438596 0.41718542
0.45431633 0.45191787 0.26578742
0.34660207 0.37144547 0.45054360
0.41792138 0.38702770 0.52969517
0.31750735 0.47571106 0.56498839
0.36514242 0.48967543 0.62006280
0.49526924 0.56653904 0.32281200
0.46918628 0.57798215 0.42132147
0.63800308 0.64112337 0.55347564
0.67831166 0.62231509 0.46903926
0.61140443 0.62587189 0.30191658
0.54959990 0.57573115 0.56439803
0.53192379 0.54055817 0.46030439
0.53262312 0.62986976 0.47499015
0.59091492 0.82704151 0.45132699
0.59369274 0.78226653 0.55369731
0.55952481 0.75261130 0.46560313
0.64286823 0.75279253 0.28732792
0.68719303 0.80305566 0.49642824
0.64391533 0.41805994 0.33250709
0.67175967 0.40266738 0.48436567
0.52576269 0.28968345 0.39198597
0.55934642 0.36469675 0.27941476
0.52539207 0.41693866 0.56145301
0.54519724 0.29806372 0.56580036
0.60407434 0.43498758 0.65609249
0.62481428 0.35717871 0.65430538
0.62707551 0.27000456 0.27730363
0.61199685 0.22106694 0.36244165
position of ions in cartesian coordinates (Angst):
6.55855020 10.52544760 4.97518755
8.11856520 7.91971900 4.24645410
4.21305060 9.10087160 3.49535025
19.32365010 12.81364720 7.21433700
16.48596270 11.65913540 7.37083755
17.74939890 15.53215760 7.21158885
8.17288050 9.78368860 4.34617260
5.15839890 10.69552220 3.76250190
10.90984050 10.77049160 5.48480415
13.52838000 9.46284820 5.41722600
11.34016320 8.41586000 7.36580865
18.14009280 11.53760480 6.54283320
19.18777110 14.53670560 6.53561625
18.97742490 8.45612720 6.44395590
17.02696230 6.43215420 5.38604490
16.87194780 7.35158600 8.31301920
8.55247380 10.43876420 2.87602845
9.36327510 10.20147980 5.41533060
5.89139250 11.21827520 2.34846930
4.09565100 11.91428920 4.17103935
17.95874190 11.69494560 4.89997620
18.68784660 10.01797960 6.85679430
19.04697120 14.30873560 4.88176050
20.61015270 15.36767020 6.76849845
11.93166330 9.49024720 6.10202865
10.47247800 9.17912120 8.64705225
14.01385920 11.12609200 5.39728425
17.61097380 7.41759100 6.71213715
17.93767710 7.72634140 9.60912750
18.07073790 5.17623040 4.81905825
6.21104850 9.95333340 5.85265845
6.79651650 11.54151900 5.33755095
7.78984980 10.84885640 2.41856910
7.96293450 7.45892260 5.23321500
9.07003530 7.53956580 3.84436245
7.31527590 7.58021300 3.57453285
3.41700870 9.22494200 2.74466070
3.74630520 8.74741360 4.42867095
4.88386680 8.30281880 3.14216520
5.33584200 11.67465360 1.69967235
3.24561180 11.66437980 4.55991660
11.40319680 11.16584420 4.13715000
10.89103140 11.94688140 6.40906470
14.31470400 8.48771920 6.25778130
13.62948990 9.03835740 3.98681130
10.39806210 7.42890940 6.75815400
12.53764140 7.74055400 7.94542755
9.52522050 9.51422120 8.47482585
10.95427260 9.79350860 9.30094200
14.85807720 11.33078080 4.84218000
14.07558840 11.55964300 6.31982205
19.14009240 12.82246740 8.30213460
20.34934980 12.44630180 7.03558890
18.34213290 12.51743780 4.52874870
16.48799700 11.51462300 8.46597045
15.95771370 10.81116340 6.90456585
15.97869360 12.59739520 7.12485225
17.72744760 16.54083020 6.76990485
17.81078220 15.64533060 8.30545965
16.78574430 15.05222600 6.98404695
19.28604690 15.05585060 4.30991880
20.61579090 16.06111320 7.44642360
19.31745990 8.36119880 4.98760635
20.15279010 8.05334760 7.26548505
15.77288070 5.79366900 5.87978955
16.78039260 7.29393500 4.19122140
15.76176210 8.33877320 8.42179515
16.35591720 5.96127440 8.48700540
18.12223020 8.69975160 9.84138735
18.74442840 7.14357420 9.81458070
18.81226530 5.40009120 4.15955445
18.35990550 4.42133880 5.43662475
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 1428 (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) : 0.1449646E+04 (-0.4422992E+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 = 15061.91228625
-Hartree energ DENC = -20578.92751877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21652560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00472264
eigenvalues EBANDS = -1103.40008026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.64644236 eV
energy without entropy = 1449.65116500 energy(sigma->0) = 1449.64801657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1214059E+04 (-0.1138257E+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 = 15061.91228625
-Hartree energ DENC = -20578.92751877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21652560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05416538
eigenvalues EBANDS = -2317.51816668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.58724396 eV
energy without entropy = 235.53307858 energy(sigma->0) = 235.56918883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6027220E+03 (-0.5992781E+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 = 15061.91228625
-Hartree energ DENC = -20578.92751877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21652560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02027768
eigenvalues EBANDS = -2920.20632256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.13479962 eV
energy without entropy = -367.15507729 energy(sigma->0) = -367.14155884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6599148E+02 (-0.6574424E+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 = 15061.91228625
-Hartree energ DENC = -20578.92751877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21652560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03872550
eigenvalues EBANDS = -2986.21625037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.12627960 eV
energy without entropy = -433.16500510 energy(sigma->0) = -433.13918810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1412297E+01 (-0.1409862E+01)
number of electron 183.9999967 magnetization
augmentation part 8.2834998 magnetization
Broyden mixing:
rms(total) = 0.42628E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -20578.92751877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21652560
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911951
eigenvalues EBANDS = -2987.62894137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53857660 eV
energy without entropy = -434.57769611 energy(sigma->0) = -434.55161643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4573382E+02 (-0.1491948E+02)
number of electron 183.9999966 magnetization
augmentation part 6.3777659 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21006.83110678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.44738861
PAW double counting = 10128.34283457 -9982.85218542
entropy T*S EENTRO = 0.03838616
eigenvalues EBANDS = -2534.10406421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80475523 eV
energy without entropy = -388.84314139 energy(sigma->0) = -388.81755062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3415507E+01 (-0.1293685E+01)
number of electron 183.9999967 magnetization
augmentation part 6.0951699 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21148.43457108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53695686
PAW double counting = 15014.08760129 -14869.30409683
entropy T*S EENTRO = 0.01846563
eigenvalues EBANDS = -2396.44759623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38924851 eV
energy without entropy = -385.40771414 energy(sigma->0) = -385.39540372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476881E+01 (-0.1814068E+00)
number of electron 183.9999966 magnetization
augmentation part 6.1860413 magnetization
Broyden mixing:
rms(total) = 0.43113E+00 rms(broyden)= 0.43107E+00
rms(prec ) = 0.45093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2584 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21223.25753800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55591312
PAW double counting = 17266.19534997 -17121.63190493
entropy T*S EENTRO = 0.05109197
eigenvalues EBANDS = -2323.97927140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.91236742 eV
energy without entropy = -383.96345940 energy(sigma->0) = -383.92939808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5204047E+00 (-0.1582914E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1638366 magnetization
Broyden mixing:
rms(total) = 0.11391E+00 rms(broyden)= 0.11372E+00
rms(prec ) = 0.13413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
2.3334 1.0687 1.0687 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21305.95212271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59487015
PAW double counting = 18919.05269837 -18774.78220000
entropy T*S EENTRO = 0.03156481
eigenvalues EBANDS = -2244.49076523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39196277 eV
energy without entropy = -383.42352758 energy(sigma->0) = -383.40248437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7324216E-01 (-0.1753768E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1530287 magnetization
Broyden mixing:
rms(total) = 0.94642E-01 rms(broyden)= 0.94573E-01
rms(prec ) = 0.11079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.3029 1.1383 0.9228 0.7907 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21326.19912378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20601792
PAW double counting = 19040.20754829 -18895.92571476
entropy T*S EENTRO = 0.04047929
eigenvalues EBANDS = -2224.80191940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31872061 eV
energy without entropy = -383.35919990 energy(sigma->0) = -383.33221371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2851042E-01 (-0.1042044E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1483491 magnetization
Broyden mixing:
rms(total) = 0.85813E-01 rms(broyden)= 0.85694E-01
rms(prec ) = 0.10340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
2.2557 1.2994 1.0762 1.0762 0.9175 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21334.94382125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33570863
PAW double counting = 19027.64868313 -18883.32900499
entropy T*S EENTRO = 0.05507257
eigenvalues EBANDS = -2216.21084012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29021019 eV
energy without entropy = -383.34528276 energy(sigma->0) = -383.30856772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1009093E-01 (-0.2080384E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1479465 magnetization
Broyden mixing:
rms(total) = 0.11268E+00 rms(broyden)= 0.11237E+00
rms(prec ) = 0.12795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
2.0411 1.9291 1.0673 1.0673 0.6829 0.6829 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21347.21919897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52435729
PAW double counting = 19014.23635587 -18869.86937836
entropy T*S EENTRO = 0.05261648
eigenvalues EBANDS = -2204.15886342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28011927 eV
energy without entropy = -383.33273575 energy(sigma->0) = -383.29765809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3083335E-01 (-0.1853953E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1496909 magnetization
Broyden mixing:
rms(total) = 0.43232E-01 rms(broyden)= 0.42847E-01
rms(prec ) = 0.57276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
2.3259 2.3259 1.0909 1.0909 0.6367 0.6367 0.6534 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21358.03655266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70516200
PAW double counting = 19005.54631615 -18861.15192103
entropy T*S EENTRO = 0.05439625
eigenvalues EBANDS = -2193.52067848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24928592 eV
energy without entropy = -383.30368217 energy(sigma->0) = -383.26741800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8534775E-02 (-0.2739677E-02)
number of electron 183.9999966 magnetization
augmentation part 6.1441904 magnetization
Broyden mixing:
rms(total) = 0.47853E-01 rms(broyden)= 0.47742E-01
rms(prec ) = 0.58306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.5182 2.5182 1.1200 1.1200 0.9367 0.6575 0.6575 0.3959 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21374.74547654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98882723
PAW double counting = 19002.26744446 -18857.84056029
entropy T*S EENTRO = 0.04895734
eigenvalues EBANDS = -2177.11393520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24075115 eV
energy without entropy = -383.28970849 energy(sigma->0) = -383.25707026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1953351E-02 (-0.1548529E-02)
number of electron 183.9999966 magnetization
augmentation part 6.1421688 magnetization
Broyden mixing:
rms(total) = 0.74786E-01 rms(broyden)= 0.74686E-01
rms(prec ) = 0.84874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.7150 2.7150 1.1381 1.1381 1.0024 0.8078 0.8078 0.3901 0.3782 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21382.87006131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09871237
PAW double counting = 18991.70612585 -18847.26234339
entropy T*S EENTRO = 0.05345325
eigenvalues EBANDS = -2169.12258310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24270450 eV
energy without entropy = -383.29615774 energy(sigma->0) = -383.26052225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.4507639E-02 (-0.3088576E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1426143 magnetization
Broyden mixing:
rms(total) = 0.23693E-01 rms(broyden)= 0.23513E-01
rms(prec ) = 0.29649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
3.1143 2.5466 1.2086 1.2086 1.0325 0.8561 0.8561 0.7120 0.4264 0.4183
0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21392.52659358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21514763
PAW double counting = 18975.08167722 -18830.62464400
entropy T*S EENTRO = 0.05145739
eigenvalues EBANDS = -2159.58923336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23819686 eV
energy without entropy = -383.28965425 energy(sigma->0) = -383.25534932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9248182E-02 (-0.4965307E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1419378 magnetization
Broyden mixing:
rms(total) = 0.12049E-01 rms(broyden)= 0.12004E-01
rms(prec ) = 0.17196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
4.0613 2.4685 1.9214 1.2846 1.0436 1.0436 0.8222 0.8222 0.7433 0.4247
0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21400.98764681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29464035
PAW double counting = 18964.83547164 -18820.37448878
entropy T*S EENTRO = 0.05117236
eigenvalues EBANDS = -2151.22058565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24744504 eV
energy without entropy = -383.29861740 energy(sigma->0) = -383.26450249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1373176E-01 (-0.4916449E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1416295 magnetization
Broyden mixing:
rms(total) = 0.13338E-01 rms(broyden)= 0.13300E-01
rms(prec ) = 0.15391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
4.7018 2.4761 2.2617 1.1298 1.1298 1.0280 0.8476 0.8476 0.8521 0.8521
0.4197 0.4072 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21412.31225655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36779924
PAW double counting = 18946.33149889 -18801.86368231
entropy T*S EENTRO = 0.05067078
eigenvalues EBANDS = -2139.98919870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26117680 eV
energy without entropy = -383.31184758 energy(sigma->0) = -383.27806706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7176863E-02 (-0.3138855E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1423708 magnetization
Broyden mixing:
rms(total) = 0.14710E-01 rms(broyden)= 0.14674E-01
rms(prec ) = 0.16465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
4.7644 2.3914 2.3914 1.1696 1.1696 1.0303 1.0303 1.0103 0.7513 0.7513
0.4080 0.4080 0.4268 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21415.86872459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38034886
PAW double counting = 18942.15278345 -18797.68365104
entropy T*S EENTRO = 0.05214726
eigenvalues EBANDS = -2136.45524944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26835366 eV
energy without entropy = -383.32050092 energy(sigma->0) = -383.28573608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4132699E-02 (-0.3946729E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1420594 magnetization
Broyden mixing:
rms(total) = 0.14888E-01 rms(broyden)= 0.14885E-01
rms(prec ) = 0.16559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
5.9610 2.7070 2.5896 1.5073 1.2309 1.2309 0.8183 0.8183 0.8771 0.8771
0.8926 0.7752 0.4213 0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21416.74703047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38186938
PAW double counting = 18946.26468210 -18801.79660151
entropy T*S EENTRO = 0.05197294
eigenvalues EBANDS = -2135.58137065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27248636 eV
energy without entropy = -383.32445930 energy(sigma->0) = -383.28981067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8549448E-02 (-0.1331905E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1416851 magnetization
Broyden mixing:
rms(total) = 0.44304E-02 rms(broyden)= 0.43731E-02
rms(prec ) = 0.50444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
6.3327 2.8311 2.4961 1.9393 1.2173 1.0613 1.0613 0.8845 0.8845 0.7794
0.7794 0.7074 0.7074 0.4081 0.4081 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21419.22577397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37694321
PAW double counting = 18953.63398570 -18809.16488543
entropy T*S EENTRO = 0.05112913
eigenvalues EBANDS = -2133.10642629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28103581 eV
energy without entropy = -383.33216494 energy(sigma->0) = -383.29807885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2879458E-02 (-0.3813306E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1414945 magnetization
Broyden mixing:
rms(total) = 0.48462E-02 rms(broyden)= 0.48270E-02
rms(prec ) = 0.55567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
6.5051 2.9001 2.3558 1.6806 1.6806 1.2470 1.0490 1.0490 0.8151 0.8151
0.7615 0.7615 0.8470 0.6987 0.4215 0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21419.57278503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37321045
PAW double counting = 18955.16181148 -18810.69211999
entropy T*S EENTRO = 0.05106067
eigenvalues EBANDS = -2132.75908470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28391527 eV
energy without entropy = -383.33497593 energy(sigma->0) = -383.30093549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1966145E-02 (-0.2142958E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1416424 magnetization
Broyden mixing:
rms(total) = 0.16921E-02 rms(broyden)= 0.16736E-02
rms(prec ) = 0.20987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
7.0676 3.3907 2.1583 2.1583 1.4294 1.4294 1.1083 1.1083 0.7890 0.7890
0.8208 0.8208 0.8951 0.8951 0.6943 0.4215 0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21419.73119251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36871095
PAW double counting = 18955.57334988 -18811.10349013
entropy T*S EENTRO = 0.05141813
eigenvalues EBANDS = -2132.59866956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28588141 eV
energy without entropy = -383.33729954 energy(sigma->0) = -383.30302079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2088336E-02 (-0.1065617E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1414283 magnetization
Broyden mixing:
rms(total) = 0.23482E-02 rms(broyden)= 0.23451E-02
rms(prec ) = 0.26092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
7.2531 3.5906 2.2158 2.2158 1.5615 1.5615 1.0641 1.0641 1.0026 1.0026
0.7756 0.7756 0.8269 0.8269 0.8233 0.6983 0.4081 0.4081 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.09343873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36619376
PAW double counting = 18956.83224370 -18812.36257824
entropy T*S EENTRO = 0.05138434
eigenvalues EBANDS = -2132.23576642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28796975 eV
energy without entropy = -383.33935409 energy(sigma->0) = -383.30509786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1259744E-02 (-0.8248980E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1414296 magnetization
Broyden mixing:
rms(total) = 0.20150E-02 rms(broyden)= 0.20097E-02
rms(prec ) = 0.22938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
7.8061 4.1062 2.4250 2.4250 1.6098 1.6098 1.2288 1.2288 1.1480 0.7866
0.7866 0.8301 0.8301 0.8488 0.8488 0.7365 0.7365 0.4081 0.4081 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.22330408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36514276
PAW double counting = 18956.50582504 -18812.03627297
entropy T*S EENTRO = 0.05151645
eigenvalues EBANDS = -2132.10612853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28922949 eV
energy without entropy = -383.34074594 energy(sigma->0) = -383.30640164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8200832E-03 (-0.4286703E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1414147 magnetization
Broyden mixing:
rms(total) = 0.77002E-03 rms(broyden)= 0.76781E-03
rms(prec ) = 0.88924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
8.0814 4.7179 2.5659 2.5659 1.6487 1.6487 1.7047 1.1575 1.1575 0.7754
0.7754 0.9297 0.9297 0.8241 0.8241 0.8731 0.7797 0.7038 0.4081 0.4081
0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.32275527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36344444
PAW double counting = 18956.03927019 -18811.56971140
entropy T*S EENTRO = 0.05139906
eigenvalues EBANDS = -2132.00568844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29004957 eV
energy without entropy = -383.34144863 energy(sigma->0) = -383.30718259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4331740E-03 (-0.1683032E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1414290 magnetization
Broyden mixing:
rms(total) = 0.33737E-03 rms(broyden)= 0.33492E-03
rms(prec ) = 0.41767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
8.3436 5.0490 2.6226 2.6226 1.8150 1.8150 1.6300 1.1767 1.1767 1.0132
0.9870 0.9870 0.7793 0.7793 0.8280 0.8280 0.8162 0.7162 0.7162 0.4081
0.4081 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.35270456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36287387
PAW double counting = 18955.82552847 -18811.35598167
entropy T*S EENTRO = 0.05137159
eigenvalues EBANDS = -2131.97556229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29048275 eV
energy without entropy = -383.34185434 energy(sigma->0) = -383.30760661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1293122E-03 (-0.5858680E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1414376 magnetization
Broyden mixing:
rms(total) = 0.28151E-03 rms(broyden)= 0.28063E-03
rms(prec ) = 0.32903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
8.3615 5.3035 2.6829 2.6829 1.9181 1.9181 1.3942 1.3942 1.1103 1.1103
1.0222 1.0222 0.7783 0.7783 0.8250 0.8250 0.4081 0.4081 0.4215 0.9511
0.8051 0.8051 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.36698353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36260855
PAW double counting = 18955.97627411 -18811.50670124
entropy T*S EENTRO = 0.05135231
eigenvalues EBANDS = -2131.96115410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29061206 eV
energy without entropy = -383.34196437 energy(sigma->0) = -383.30772950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8651806E-04 (-0.2732028E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1414446 magnetization
Broyden mixing:
rms(total) = 0.19348E-03 rms(broyden)= 0.19314E-03
rms(prec ) = 0.22873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
8.4601 5.8396 2.9267 2.5604 2.3169 2.3169 1.6056 1.6056 1.2279 1.2279
0.7790 0.7790 0.8266 0.8266 0.4081 0.4081 0.4215 1.0157 1.0157 0.9344
0.9344 0.8910 0.7355 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.36449262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36226941
PAW double counting = 18956.09692384 -18811.62735287
entropy T*S EENTRO = 0.05135349
eigenvalues EBANDS = -2131.96339168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29069858 eV
energy without entropy = -383.34205207 energy(sigma->0) = -383.30781641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9040379E-04 (-0.3747067E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1414359 magnetization
Broyden mixing:
rms(total) = 0.17449E-03 rms(broyden)= 0.17443E-03
rms(prec ) = 0.18897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
8.5895 5.9771 3.3565 2.4773 1.7863 1.7863 1.8516 1.8516 1.1974 1.1974
1.1565 1.1565 0.7790 0.7790 0.8264 0.8264 0.4081 0.4081 0.4215 0.9460
0.9460 0.9849 0.7787 0.7787 0.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.38435851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36250572
PAW double counting = 18956.33802201 -18811.86855433
entropy T*S EENTRO = 0.05135011
eigenvalues EBANDS = -2131.94374581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29078898 eV
energy without entropy = -383.34213909 energy(sigma->0) = -383.30790568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1034401E-04 (-0.9454540E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1414263 magnetization
Broyden mixing:
rms(total) = 0.16223E-03 rms(broyden)= 0.16218E-03
rms(prec ) = 0.18100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
8.6109 6.1668 3.5477 2.4090 2.3330 1.9925 1.9925 1.7799 1.3825 1.3825
1.1817 1.1817 0.7786 0.7786 0.8265 0.8265 0.9850 0.9850 0.4081 0.4081
0.4215 0.9220 0.8114 0.8114 0.7153 0.7153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.39015826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36261821
PAW double counting = 18956.12199049 -18811.65250918
entropy T*S EENTRO = 0.05134453
eigenvalues EBANDS = -2131.93807696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29079932 eV
energy without entropy = -383.34214385 energy(sigma->0) = -383.30791417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1765207E-04 (-0.9393851E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1414362 magnetization
Broyden mixing:
rms(total) = 0.15181E-03 rms(broyden)= 0.15170E-03
rms(prec ) = 0.16337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
8.7220 6.4465 4.0559 2.5777 2.5777 1.9638 1.9638 1.6104 1.1435 1.1435
1.1450 1.1450 0.7789 0.7789 1.0765 1.0765 0.8273 0.8273 0.4081 0.4081
0.4215 0.9334 0.9334 0.8732 0.8198 0.7479 0.7397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.39539744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36263174
PAW double counting = 18955.93216118 -18811.46264986
entropy T*S EENTRO = 0.05134903
eigenvalues EBANDS = -2131.93290348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29081698 eV
energy without entropy = -383.34216601 energy(sigma->0) = -383.30793332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6471597E-05 (-0.3179013E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1414362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.91228625
-Hartree energ DENC = -21420.39873185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36264808
PAW double counting = 18955.97454361 -18811.50505338
entropy T*S EENTRO = 0.05135389
eigenvalues EBANDS = -2131.92957565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29082345 eV
energy without entropy = -383.34217734 energy(sigma->0) = -383.30794141
--------------------------------------------------------------------------------------------------------
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 -57.5552 2 -57.4032 3 -57.9490 4 -57.6603 5 -57.5413
6 -58.0634 7 -93.0317 8 -93.4957 9 -92.9896 10 -92.7395
11 -92.7736 12 -93.1579 13 -93.6070 14 -93.1357 15 -92.8088
16 -92.7829 17 -79.3433 18 -79.6529 19 -80.4055 20 -80.2211
21 -79.5722 22 -79.8304 23 -80.5250 24 -80.3147 25 -71.9400
26 -72.2301 27 -72.1783 28 -71.9421 29 -72.1654 30 -72.3130
31 -41.6801 32 -41.5828 33 -43.4007 34 -41.2000 35 -41.1548
36 -41.2586 37 -41.7435 38 -41.7801 39 -41.7139 40 -44.7509
41 -44.6838 42 -39.6660 43 -39.7050 44 -39.6622 45 -39.7428
46 -39.6916 47 -39.7915 48 -42.8989 49 -42.9314 50 -42.7105
51 -42.8770 52 -41.8287 53 -41.7135 54 -43.6016 55 -41.3959
56 -41.3792 57 -41.5605 58 -41.8498 59 -41.8741 60 -41.8203
61 -44.8399 62 -44.7499 63 -39.8894 64 -39.8378 65 -39.8212
66 -39.7906 67 -39.7401 68 -39.7817 69 -42.9156 70 -42.9328
71 -43.0208 72 -43.0402
E-fermi : -5.1834 XC(G=0): -1.0231 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0899 2.00000
2 -24.9871 2.00000
3 -24.5448 2.00000
4 -24.4340 2.00000
5 -24.1958 2.00000
6 -24.0279 2.00000
7 -23.6794 2.00000
8 -23.4972 2.00000
9 -20.5301 2.00000
10 -20.5100 2.00000
11 -20.3303 2.00000
12 -20.3133 2.00000
13 -19.5456 2.00000
14 -19.4775 2.00000
15 -17.3455 2.00000
16 -17.2085 2.00000
17 -16.8746 2.00000
18 -16.6783 2.00000
19 -16.4369 2.00000
20 -16.2552 2.00000
21 -13.7359 2.00000
22 -13.5679 2.00000
23 -13.3979 2.00000
24 -13.1779 2.00000
25 -12.7728 2.00000
26 -12.7550 2.00000
27 -12.5802 2.00000
28 -12.4868 2.00000
29 -12.2813 2.00000
30 -12.0619 2.00000
31 -11.7327 2.00000
32 -11.5588 2.00000
33 -11.4237 2.00000
34 -11.3406 2.00000
35 -11.3243 2.00000
36 -11.2357 2.00000
37 -10.5591 2.00000
38 -10.5002 2.00000
39 -10.3067 2.00000
40 -10.1570 2.00000
41 -10.0575 2.00000
42 -9.9065 2.00000
43 -9.8925 2.00000
44 -9.7609 2.00000
45 -9.6897 2.00000
46 -9.6536 2.00000
47 -9.5456 2.00000
48 -9.5316 2.00000
49 -9.4428 2.00000
50 -9.3950 2.00000
51 -9.2931 2.00000
52 -9.2293 2.00000
53 -9.1307 2.00000
54 -9.0608 2.00000
55 -9.0542 2.00000
56 -8.8880 2.00000
57 -8.8455 2.00000
58 -8.6712 2.00000
59 -8.6388 2.00000
60 -8.6051 2.00000
61 -8.4954 2.00000
62 -8.3980 2.00000
63 -8.1971 2.00000
64 -8.1557 2.00000
65 -8.1513 2.00000
66 -8.0361 2.00000
67 -7.9167 2.00000
68 -7.8913 2.00000
69 -7.8668 2.00000
70 -7.7650 2.00000
71 -7.5304 2.00000
72 -7.4524 2.00000
73 -7.4422 2.00000
74 -7.3320 2.00000
75 -7.1940 2.00000
76 -7.1181 2.00000
77 -7.0553 2.00000
78 -7.0060 2.00000
79 -6.8924 2.00000
80 -6.8117 2.00000
81 -6.8057 2.00000
82 -6.6856 2.00000
83 -6.6758 2.00000
84 -6.5162 2.00000
85 -6.1037 2.00000
86 -6.0484 2.00000
87 -5.9028 2.00000
88 -5.8308 2.00005
89 -5.4209 2.07046
90 -5.3894 2.05587
91 -5.3474 1.98978
92 -5.3138 1.88384
93 -0.8405 -0.00000
94 -0.7443 -0.00000
95 -0.3939 -0.00000
96 -0.2855 -0.00000
97 -0.1935 -0.00000
98 -0.1127 -0.00000
99 -0.0252 -0.00000
100 0.0059 -0.00000
101 0.1630 0.00000
102 0.2510 0.00000
103 0.2634 0.00000
104 0.3433 0.00000
105 0.3894 0.00000
106 0.4115 0.00000
107 0.5214 0.00000
108 0.5595 0.00000
109 0.5707 0.00000
110 0.6226 0.00000
111 0.6587 0.00000
112 0.6794 0.00000
113 0.6974 0.00000
114 0.7154 0.00000
115 0.7650 0.00000
116 0.7945 0.00000
117 0.8139 0.00000
118 0.8298 0.00000
119 0.8526 0.00000
120 0.8795 0.00000
121 0.9121 0.00000
122 0.9280 0.00000
123 0.9692 0.00000
124 1.0605 0.00000
125 1.0738 0.00000
126 1.0860 0.00000
127 1.1118 0.00000
128 1.1483 0.00000
129 1.1602 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.099 0.200 -0.036 0.015 0.031 -0.006
-3.077 1.332 -0.075 -0.158 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4831.49068 4480.30845 5750.10052 681.09038 -471.56385 1244.37394
Hartree 6796.10026 6608.62065 8015.68378 594.90312 -404.71284 1206.48217
E(xc) -723.85013 -724.25670 -724.03067 0.20405 -0.30249 -0.07727
Local -13616.72131-13078.51785-15735.78781 -1271.56531 855.94496 -2455.00519
n-local -65.28627 -61.88502 -64.02483 -0.55205 0.45252 -1.82746
augment 10.85334 10.15974 10.01743 -0.30110 1.38892 0.01097
Kinetic 2746.68809 2742.01370 2723.11304 -2.66737 18.88365 7.67706
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9625972 -10.7942869 -12.1657995 1.1117083 0.0908764 1.6342244
in kB -1.4174992 -1.9215957 -2.1657520 0.1979060 0.0161778 0.2909242
external PRESSURE = -1.8349490 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.311E+02 -.106E+03 -.102E+03 0.297E+02 0.103E+03 -.118E+01 0.135E+01 0.326E+01 -.619E-04 -.129E-04 0.912E-04
0.620E+02 0.184E+03 0.278E+02 -.617E+02 -.181E+03 -.275E+02 -.336E+00 -.301E+01 -.305E+00 0.183E-04 -.117E-03 -.178E-04
0.158E+03 0.112E+03 0.252E+02 -.156E+03 -.109E+03 -.250E+02 -.168E+01 -.260E+01 -.241E+00 -.550E-04 -.634E-05 -.421E-05
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0.599E+02 -.706E+02 -.113E+03 -.570E+02 0.705E+02 0.113E+03 -.272E+01 -.177E+00 0.717E+00 0.248E-05 -.848E-05 0.964E-04
0.509E+02 -.153E+03 -.627E+02 -.488E+02 0.151E+03 0.615E+02 -.209E+01 0.167E+01 0.120E+01 -.364E-04 -.574E-04 0.110E-03
0.891E+02 0.559E+02 0.711E-01 -.913E+02 -.576E+02 -.150E+01 0.216E+01 0.176E+01 0.146E+01 -.605E-04 -.856E-04 -.692E-04
0.121E+03 0.230E+02 -.210E+02 -.121E+03 -.258E+02 0.227E+02 0.111E+00 0.288E+01 -.174E+01 -.758E-04 0.295E-04 0.465E-04
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-.420E+02 0.103E+03 0.800E+02 0.433E+02 -.103E+03 -.803E+02 -.126E+01 -.160E+00 0.436E+00 -.313E-04 0.730E-04 -.124E-04
0.234E+02 0.164E+03 -.813E+02 -.236E+02 -.166E+03 0.825E+02 0.225E+00 0.214E+01 -.132E+01 0.757E-04 -.129E-04 -.947E-04
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-.215E+03 0.106E+03 0.518E+02 0.217E+03 -.108E+03 -.533E+02 -.213E+01 0.208E+01 0.140E+01 0.149E-03 -.754E-04 0.188E-03
0.463E+02 0.107E+03 0.916E+02 -.481E+02 -.107E+03 -.932E+02 0.179E+01 0.402E+00 0.148E+01 -.439E-03 0.494E-03 0.243E-03
0.651E+02 0.117E+03 -.104E+03 -.666E+02 -.117E+03 0.106E+03 0.153E+01 0.279E-01 -.213E+01 0.344E-03 0.937E-04 0.602E-03
-.779E+02 -.630E+02 0.264E+03 0.114E+03 0.598E+02 -.275E+03 -.360E+02 0.310E+01 0.105E+02 0.884E-04 -.629E-04 -.136E-03
0.876E+02 -.581E+02 -.106E+03 -.947E+02 0.556E+02 0.124E+03 0.701E+01 0.255E+01 -.178E+02 0.235E-04 0.555E-05 -.738E-04
0.704E+02 -.113E+03 0.243E+03 -.365E+02 0.104E+03 -.241E+03 -.339E+02 0.847E+01 -.184E+01 -.330E-04 -.943E-04 -.990E-04
0.240E+03 -.228E+03 -.524E+02 -.224E+03 0.261E+03 0.439E+02 -.159E+02 -.333E+02 0.845E+01 -.515E-04 -.477E-04 0.128E-03
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-.314E+03 -.177E+03 -.252E+02 0.341E+03 0.164E+03 0.177E+01 -.266E+02 0.137E+02 0.234E+02 -.266E-04 -.151E-03 0.336E-04
0.825E+01 0.587E+02 -.137E+02 -.868E+01 -.604E+02 0.147E+02 0.304E+00 0.163E+01 -.102E+01 0.987E-04 0.189E-04 -.109E-03
0.103E+03 0.419E+02 -.207E+03 -.102E+03 -.572E+02 0.210E+03 -.101E+01 0.154E+02 -.351E+01 0.464E-04 0.585E-04 0.164E-04
0.285E+02 -.135E+03 0.917E+02 -.446E+02 0.138E+03 -.101E+03 0.164E+02 -.310E+01 0.945E+01 -.942E-04 0.124E-03 -.122E-03
-.508E+02 0.134E+03 0.119E+01 0.497E+02 -.135E+03 -.715E+00 0.121E+01 0.689E+00 -.385E+00 0.350E-04 0.185E-03 0.606E-03
-.775E+02 0.824E+02 -.214E+03 0.645E+02 -.876E+02 0.220E+03 0.129E+02 0.525E+01 -.543E+01 -.139E-03 -.826E-04 0.142E-03
-.767E+02 0.186E+03 0.103E+03 0.626E+02 -.188E+03 -.109E+03 0.141E+02 0.132E+01 0.614E+01 0.294E-03 0.272E-03 0.338E-03
0.451E+02 0.278E+02 -.720E+02 -.467E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 -.198E-04 -.892E-06 0.332E-04
0.103E+02 -.739E+02 -.428E+02 -.911E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.156E-04 0.124E-05 0.263E-04
0.465E+02 -.470E+02 0.776E+02 -.527E+02 0.505E+02 -.815E+02 0.615E+01 -.343E+01 0.393E+01 0.209E-05 -.279E-05 -.299E-04
0.277E+02 0.634E+02 -.495E+02 -.285E+02 -.657E+02 0.543E+02 0.722E+00 0.230E+01 -.482E+01 0.752E-05 -.240E-04 -.228E-05
-.349E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.466E+01 0.189E+01 0.197E+01 0.934E-05 -.308E-04 -.455E-05
0.505E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.170E+01 0.328E+01 0.145E-04 -.222E-04 -.640E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.366E+01 -.687E-05 0.178E-05 -.935E-05
0.575E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.130E-04 0.559E-05 0.224E-04
0.393E+01 0.678E+02 0.277E+02 -.690E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 0.466E-06 -.638E-05 -.110E-04
0.655E+02 -.599E+02 0.936E+02 -.702E+02 0.640E+02 -.994E+02 0.462E+01 -.400E+01 0.571E+01 -.595E-05 -.927E-05 -.270E-04
0.114E+03 0.637E+00 -.450E+02 -.122E+03 -.257E+01 0.484E+02 0.740E+01 0.190E+01 -.337E+01 0.340E-04 0.502E-05 0.100E-04
-.858E+01 -.346E+02 0.499E+02 0.957E+01 0.354E+02 -.528E+02 -.106E+01 -.874E+00 0.287E+01 0.318E-04 0.114E-04 -.146E-04
0.106E+02 -.630E+02 -.282E+02 -.106E+02 0.653E+02 0.300E+02 0.358E-01 -.242E+01 -.188E+01 0.222E-04 0.227E-04 0.981E-05
-.877E+01 0.385E+02 -.969E+01 0.103E+02 -.403E+02 0.112E+02 -.153E+01 0.193E+01 -.166E+01 0.142E-04 -.231E-04 0.896E-05
-.426E+01 0.255E+02 0.575E+02 0.438E+01 -.265E+02 -.604E+02 -.217E+00 0.861E+00 0.294E+01 0.829E-05 0.724E-06 -.249E-04
0.278E+02 0.604E+02 -.227E+01 -.297E+02 -.624E+02 0.108E+01 0.192E+01 0.204E+01 0.126E+01 0.533E-05 -.428E-04 -.273E-04
-.145E+02 0.440E+02 -.331E+02 0.170E+02 -.455E+02 0.343E+02 -.249E+01 0.143E+01 -.121E+01 0.364E-04 -.235E-04 -.666E-05
0.870E+02 -.194E+02 -.264E+02 -.937E+02 0.216E+02 0.252E+02 0.668E+01 -.226E+01 0.117E+01 0.846E-05 -.860E-06 0.198E-04
-.176E+02 -.436E+02 -.791E+02 0.210E+02 0.478E+02 0.838E+02 -.338E+01 -.424E+01 -.468E+01 0.261E-05 0.381E-05 0.127E-06
-.437E+02 -.317E+02 0.635E+02 0.490E+02 0.332E+02 -.671E+02 -.559E+01 -.142E+01 0.383E+01 -.595E-04 0.217E-05 0.613E-05
0.997E+01 -.570E+02 -.609E+02 -.956E+01 0.602E+02 0.671E+02 -.316E+00 -.309E+01 -.641E+01 -.917E-05 -.148E-04 -.650E-04
-.209E+02 -.110E+02 -.860E+02 0.202E+02 0.110E+02 0.913E+02 0.864E+00 -.287E-02 -.520E+01 -.766E-05 -.666E-05 0.294E-04
-.960E+02 0.156E+02 -.747E+01 0.101E+03 -.173E+02 0.672E+01 -.492E+01 0.180E+01 0.830E+00 -.749E-05 -.911E-05 0.136E-05
-.383E+02 -.619E+02 0.788E+02 0.413E+02 0.686E+02 -.820E+02 -.308E+01 -.669E+01 0.324E+01 -.436E-05 -.298E-04 -.291E-04
0.101E+02 -.859E+01 -.848E+02 -.100E+02 0.790E+01 0.899E+02 0.498E-01 0.719E+00 -.527E+01 0.276E-05 -.102E-04 0.452E-04
0.316E+02 0.282E+02 0.308E-02 -.344E+02 -.322E+02 -.201E+01 0.256E+01 0.418E+01 0.227E+01 0.609E-05 -.179E-05 0.206E-04
0.402E+02 -.672E+02 -.935E+01 -.429E+02 0.719E+02 0.814E+01 0.251E+01 -.466E+01 0.121E+01 -.435E-05 -.320E-05 0.208E-04
0.105E+02 -.826E+02 0.141E+02 -.107E+02 0.875E+02 -.162E+02 0.167E+00 -.492E+01 0.213E+01 -.671E-05 -.314E-04 0.238E-04
0.347E+01 -.365E+02 -.736E+02 -.323E+01 0.370E+02 0.789E+02 -.227E+00 -.572E+00 -.533E+01 -.494E-05 -.148E-04 0.518E-04
0.614E+02 -.163E+02 -.112E+00 -.661E+02 0.140E+02 -.100E+01 0.476E+01 0.231E+01 0.111E+01 -.929E-05 -.159E-04 0.202E-04
-.361E+02 -.891E+02 0.874E+02 0.382E+02 0.954E+02 -.925E+02 -.203E+01 -.625E+01 0.505E+01 0.256E-05 -.325E-04 -.350E-04
-.377E+02 -.902E+02 -.717E+02 0.380E+02 0.961E+02 0.774E+02 -.296E+00 -.597E+01 -.574E+01 -.551E-05 -.672E-04 -.130E-04
-.482E+02 0.153E+02 0.521E+02 0.489E+02 -.154E+02 -.550E+02 -.705E+00 0.138E+00 0.297E+01 0.274E-04 0.269E-04 0.119E-04
-.732E+02 0.262E+02 -.192E+02 0.756E+02 -.271E+02 0.209E+02 -.245E+01 0.823E+00 -.172E+01 -.220E-04 -.147E-04 0.525E-04
0.357E+02 0.465E+02 0.888E+00 -.383E+02 -.479E+02 0.908E-01 0.263E+01 0.133E+01 -.985E+00 -.746E-04 0.384E-04 0.553E-04
0.496E+01 0.275E+01 0.541E+02 -.548E+01 -.100E+01 -.565E+02 0.538E+00 -.178E+01 0.247E+01 -.446E-04 0.803E-04 0.286E-06
0.325E+02 -.103E+01 -.310E+02 -.349E+02 0.308E+01 0.312E+02 0.233E+01 -.203E+01 -.228E+00 0.919E-04 -.352E-04 0.674E-04
0.164E+02 0.591E+02 -.257E+02 -.175E+02 -.619E+02 0.261E+02 0.110E+01 0.285E+01 -.386E+00 0.600E-04 0.766E-04 0.415E-04
-.295E+02 -.573E+02 -.566E+02 0.308E+02 0.641E+02 0.584E+02 -.123E+01 -.686E+01 -.171E+01 -.571E-04 -.272E-03 -.634E-04
-.773E+02 0.580E+02 -.459E+02 0.829E+02 -.622E+02 0.474E+02 -.567E+01 0.417E+01 -.154E+01 -.228E-03 0.164E-03 -.749E-04
-.716E+02 0.121E+02 0.650E+02 0.767E+02 -.105E+02 -.697E+02 -.517E+01 -.155E+01 0.475E+01 0.286E-03 0.127E-03 -.202E-03
-.363E+02 0.839E+02 -.326E+02 0.382E+02 -.893E+02 0.370E+02 -.197E+01 0.539E+01 -.431E+01 0.115E-03 -.218E-03 0.267E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.545E+02 -.322E+02 0.142E-13 0.213E-12 0.441E-12 -.341E+02 0.544E+02 0.321E+02 0.701E-03 -.221E-03 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55855 10.52545 4.97519 -0.022967 0.004490 -0.010487
8.11857 7.91972 4.24645 -0.011840 0.001692 -0.013176
4.21305 9.10087 3.49535 -0.007979 -0.003659 -0.005931
19.32365 12.81365 7.21434 0.005691 -0.126897 -0.004596
16.48596 11.65914 7.37084 0.094595 -0.345934 0.079465
17.74940 15.53216 7.21159 0.041324 -0.016202 -0.004078
8.17288 9.78369 4.34617 0.028266 0.023102 0.031926
5.15840 10.69552 3.76250 -0.011546 0.012108 -0.029224
10.90984 10.77049 5.48480 0.004216 0.007790 -0.017012
13.52838 9.46285 5.41723 0.005211 -0.106272 0.084208
11.34016 8.41586 7.36581 0.035569 0.005268 -0.134632
18.14009 11.53760 6.54283 0.019724 -0.024459 -0.109550
19.18777 14.53671 6.53562 0.025576 -0.060038 0.020152
18.97742 8.45613 6.44396 0.038634 -0.031327 -0.080179
17.02696 6.43215 5.38604 -0.074608 0.031206 -0.099093
16.87195 7.35159 8.31302 0.064718 -0.074672 -0.013911
8.55247 10.43876 2.87603 0.014987 -0.035373 0.017839
9.36328 10.20148 5.41533 -0.088376 0.008007 -0.007931
5.89139 11.21828 2.34847 0.036937 -0.043333 0.080986
4.09565 11.91429 4.17104 0.054847 0.011521 -0.025054
17.95874 11.69495 4.89998 -0.021591 -0.016351 0.079852
18.68785 10.01798 6.85679 0.070651 0.081003 0.063437
19.04697 14.30874 4.88176 0.030345 0.058785 -0.017811
20.61015 15.36767 6.76850 0.039319 0.160176 0.010411
11.93166 9.49025 6.10203 -0.126120 -0.046009 0.000340
10.47248 9.17912 8.64705 -0.046858 0.031487 -0.029435
14.01386 11.12609 5.39728 0.351077 -0.170675 -0.181900
17.61097 7.41759 6.71214 0.040627 0.077368 0.086252
17.93768 7.72634 9.60913 -0.027350 0.048159 0.005671
18.07074 5.17623 4.81906 0.011382 0.005040 0.002523
6.21105 9.95333 5.85266 -0.000328 0.000460 -0.001322
6.79652 11.54152 5.33755 0.005501 -0.003105 -0.005847
7.78985 10.84886 2.41857 -0.030941 0.016491 -0.029194
7.96293 7.45892 5.23321 -0.003084 0.000802 0.004331
9.07004 7.53957 3.84436 -0.000298 -0.001487 0.002025
7.31528 7.58021 3.57453 0.003321 -0.011412 0.004336
3.41701 9.22494 2.74466 0.007629 -0.000492 0.004809
3.74631 8.74741 4.42867 0.001485 0.005139 -0.005177
4.88387 8.30282 3.14217 -0.004747 0.006013 0.000551
5.33584 11.67465 1.69967 -0.056068 0.043878 -0.056228
3.24561 11.66438 4.55992 -0.063686 -0.023748 0.031664
11.40320 11.16584 4.13715 -0.077412 -0.010812 0.002335
10.89103 11.94688 6.40906 0.007931 -0.053700 -0.033879
14.31470 8.48772 6.25778 -0.009323 0.139241 -0.126801
13.62949 9.03836 3.98681 -0.098102 -0.070812 0.022186
10.39806 7.42891 6.75815 0.013314 0.007163 0.068317
12.53764 7.74055 7.94543 -0.041644 0.015559 -0.007969
9.52522 9.51422 8.47483 0.062490 -0.022706 0.017416
10.95427 9.79351 9.30094 -0.010400 -0.021539 -0.021423
14.85808 11.33078 4.84218 -0.319963 0.133374 0.237727
14.07559 11.55964 6.31982 0.093391 0.106372 -0.167715
19.14009 12.82247 8.30213 0.191661 0.070118 0.040325
20.34935 12.44630 7.03559 0.024480 0.119812 0.080409
18.34213 12.51744 4.52875 -0.035760 0.002199 0.058023
16.48800 11.51462 8.46597 0.092217 0.028195 -0.206999
15.95771 10.81116 6.90457 -0.278496 0.152484 0.265402
15.97869 12.59740 7.12485 -0.146018 0.078992 -0.004550
17.72745 16.54083 6.76990 0.000308 -0.005278 -0.000318
17.81078 15.64533 8.30546 0.008128 -0.003320 -0.002381
16.78574 15.05223 6.98405 0.015551 -0.014014 -0.007666
19.28605 15.05585 4.30992 -0.011803 -0.014110 -0.008503
20.61579 16.06111 7.44642 0.021254 0.001458 -0.032279
19.31746 8.36120 4.98761 -0.003186 -0.023586 0.050508
20.15279 8.05335 7.26549 0.019492 -0.058017 0.003858
15.77288 5.79367 5.87979 0.013247 0.000438 -0.005898
16.78039 7.29394 4.19122 0.009109 -0.036798 0.045553
15.76176 8.33877 8.42180 -0.019396 0.023814 -0.000700
16.35592 5.96127 8.48701 0.012618 0.018724 -0.002810
18.12223 8.69975 9.84139 0.014237 -0.058476 0.003122
18.74443 7.14357 9.81458 0.029649 0.009534 0.007727
18.81227 5.40009 4.15955 -0.001902 0.009550 -0.015564
18.35991 4.42134 5.43662 -0.008917 -0.022400 0.013536
-----------------------------------------------------------------------------------
total drift: -0.022176 -0.026659 -0.010381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2908234483 eV
energy without entropy= -383.3421773412 energy(sigma->0) = -383.30794141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.500 0.013 2.185
5 0.673 1.513 0.017 2.203
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.333 1.961
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.266 1.905
10 0.681 0.986 0.237 1.904
11 0.679 0.978 0.233 1.890
12 0.668 0.969 0.341 1.977
13 0.672 0.961 0.320 1.953
14 0.673 0.966 0.276 1.914
15 0.679 0.980 0.236 1.895
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.206
20 1.245 2.945 0.010 4.200
21 1.243 2.947 0.010 4.201
22 1.234 2.981 0.004 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.232 0.014 3.210
27 0.973 2.215 0.015 3.202
28 0.975 2.194 0.006 3.174
29 0.961 2.242 0.014 3.216
30 0.965 2.232 0.014 3.211
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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.157 0.004 0.000 0.161
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.160 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 718.755
User time (sec): 648.957
System time (sec): 69.798
Elapsed time (sec): 721.399
Maximum memory used (kb): 1305380.
Average memory used (kb): N/A
Minor page faults: 372937
Major page faults: 0
Voluntary context switches: 12842