iterations/neb0_image03_iter4_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:18:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.298- 70 1.02 69 1.02 16 1.73
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.605- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.562 0.620 0.416- 16 1.49
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352959350 0.550270500 0.422146430
0.365552530 0.441294920 0.568617530
0.457255810 0.534804610 0.411706540
0.589017380 0.332403380 0.309718350
0.524987530 0.374648010 0.463305460
0.512164230 0.232707680 0.268162220
0.333879930 0.517239910 0.533228510
0.408177020 0.592409420 0.417978080
0.228649560 0.500860690 0.555910980
0.172973610 0.417839970 0.679121040
0.224604010 0.352176180 0.523358910
0.584221900 0.365903870 0.426710390
0.573061290 0.243296090 0.291765930
0.650630870 0.485805920 0.460433220
0.641562520 0.594581200 0.597927080
0.611183970 0.620584120 0.408461420
0.337158810 0.577539470 0.608480190
0.281018520 0.495296540 0.525267040
0.409798060 0.636790210 0.513062590
0.408509560 0.643291430 0.330184790
0.612871710 0.316891890 0.494713940
0.606890710 0.441038920 0.431698280
0.588326540 0.204679430 0.386067550
0.602768390 0.206308180 0.211919320
0.209017600 0.422166020 0.587321190
0.225835290 0.364537700 0.409769760
0.125467070 0.466160640 0.671999130
0.635058880 0.566919270 0.487124070
0.622264770 0.601474800 0.298277970
0.694313600 0.614261150 0.633909760
0.352500870 0.509830800 0.372126130
0.328016870 0.587427320 0.400162120
0.360937370 0.609670090 0.595424860
0.362223570 0.400297030 0.520112830
0.352872100 0.423238290 0.633112950
0.401258780 0.452271080 0.576901750
0.489040190 0.562434880 0.410930160
0.455830380 0.504196290 0.350725120
0.458217790 0.500638250 0.469121070
0.435040160 0.666112370 0.523356380
0.436852830 0.652084040 0.301412550
0.222877090 0.546536560 0.633896310
0.203139950 0.527438150 0.478180230
0.160086520 0.346111100 0.687304190
0.196013150 0.442155550 0.761070630
0.270541580 0.330463700 0.548286610
0.191482090 0.298736580 0.543662710
0.252266720 0.388523950 0.381829200
0.197359560 0.375190610 0.375767140
0.125274410 0.513738620 0.695763640
0.102797460 0.460208460 0.622220450
0.569596680 0.364161000 0.263758650
0.624340340 0.337537140 0.290117790
0.611312330 0.269754100 0.477228590
0.505880810 0.407611200 0.418775840
0.523764570 0.396138880 0.530837590
0.508196490 0.325748220 0.465701110
0.502827350 0.179593890 0.263508250
0.502927230 0.256876880 0.204792180
0.491740050 0.255621150 0.320891290
0.591008640 0.156330630 0.383820750
0.589571120 0.202299830 0.153181980
0.672618990 0.457037910 0.540993060
0.682339760 0.485426370 0.383710280
0.614074080 0.656725580 0.604517530
0.625223660 0.541545930 0.659726540
0.561506040 0.619679400 0.416097580
0.628167580 0.689356130 0.426593200
0.605942300 0.562772520 0.268804060
0.653927970 0.604851760 0.274525440
0.715736390 0.577169170 0.651927760
0.711319100 0.653402780 0.606862180
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)
0.35295935 0.55027050 0.42214643
0.36555253 0.44129492 0.56861753
0.45725581 0.53480461 0.41170654
0.58901738 0.33240338 0.30971835
0.52498753 0.37464801 0.46330546
0.51216423 0.23270768 0.26816222
0.33387993 0.51723991 0.53322851
0.40817702 0.59240942 0.41797808
0.22864956 0.50086069 0.55591098
0.17297361 0.41783997 0.67912104
0.22460401 0.35217618 0.52335891
0.58422190 0.36590387 0.42671039
0.57306129 0.24329609 0.29176593
0.65063087 0.48580592 0.46043322
0.64156252 0.59458120 0.59792708
0.61118397 0.62058412 0.40846142
0.33715881 0.57753947 0.60848019
0.28101852 0.49529654 0.52526704
0.40979806 0.63679021 0.51306259
0.40850956 0.64329143 0.33018479
0.61287171 0.31689189 0.49471394
0.60689071 0.44103892 0.43169828
0.58832654 0.20467943 0.38606755
0.60276839 0.20630818 0.21191932
0.20901760 0.42216602 0.58732119
0.22583529 0.36453770 0.40976976
0.12546707 0.46616064 0.67199913
0.63505888 0.56691927 0.48712407
0.62226477 0.60147480 0.29827797
0.69431360 0.61426115 0.63390976
0.35250087 0.50983080 0.37212613
0.32801687 0.58742732 0.40016212
0.36093737 0.60967009 0.59542486
0.36222357 0.40029703 0.52011283
0.35287210 0.42323829 0.63311295
0.40125878 0.45227108 0.57690175
0.48904019 0.56243488 0.41093016
0.45583038 0.50419629 0.35072512
0.45821779 0.50063825 0.46912107
0.43504016 0.66611237 0.52335638
0.43685283 0.65208404 0.30141255
0.22287709 0.54653656 0.63389631
0.20313995 0.52743815 0.47818023
0.16008652 0.34611110 0.68730419
0.19601315 0.44215555 0.76107063
0.27054158 0.33046370 0.54828661
0.19148209 0.29873658 0.54366271
0.25226672 0.38852395 0.38182920
0.19735956 0.37519061 0.37576714
0.12527441 0.51373862 0.69576364
0.10279746 0.46020846 0.62222045
0.56959668 0.36416100 0.26375865
0.62434034 0.33753714 0.29011779
0.61131233 0.26975410 0.47722859
0.50588081 0.40761120 0.41877584
0.52376457 0.39613888 0.53083759
0.50819649 0.32574822 0.46570111
0.50282735 0.17959389 0.26350825
0.50292723 0.25687688 0.20479218
0.49174005 0.25562115 0.32089129
0.59100864 0.15633063 0.38382075
0.58957112 0.20229983 0.15318198
0.67261899 0.45703791 0.54099306
0.68233976 0.48542637 0.38371028
0.61407408 0.65672558 0.60451753
0.62522366 0.54154593 0.65972654
0.56150604 0.61967940 0.41609758
0.62816758 0.68935613 0.42659320
0.60594230 0.56277252 0.26880406
0.65392797 0.60485176 0.27452544
0.71573639 0.57716917 0.65192776
0.71131910 0.65340278 0.60686218
position of ions in cartesian coordinates (Angst):
10.58878050 11.00541000 6.33219645
10.96657590 8.82589840 8.52926295
13.71767430 10.69609220 6.17559810
17.67052140 6.64806760 4.64577525
15.74962590 7.49296020 6.94958190
15.36492690 4.65415360 4.02243330
10.01639790 10.34479820 7.99842765
12.24531060 11.84818840 6.26967120
6.85948680 10.01721380 8.33866470
5.18920830 8.35679940 10.18681560
6.73812030 7.04352360 7.85038365
17.52665700 7.31807740 6.40065585
17.19183870 4.86592180 4.37648895
19.51892610 9.71611840 6.90649830
19.24687560 11.89162400 8.96890620
18.33551910 12.41168240 6.12692130
10.11476430 11.55078940 9.12720285
8.43055560 9.90593080 7.87900560
12.29394180 12.73580420 7.69593885
12.25528680 12.86582860 4.95277185
18.38615130 6.33783780 7.42070910
18.20672130 8.82077840 6.47547420
17.64979620 4.09358860 5.79101325
18.08305170 4.12616360 3.17878980
6.27052800 8.44332040 8.80981785
6.77505870 7.29075400 6.14654640
3.76401210 9.32321280 10.07998695
19.05176640 11.33838540 7.30686105
18.66794310 12.02949600 4.47416955
20.82940800 12.28522300 9.50864640
10.57502610 10.19661600 5.58189195
9.84050610 11.74854640 6.00243180
10.82812110 12.19340180 8.93137290
10.86670710 8.00594060 7.80169245
10.58616300 8.46476580 9.49669425
12.03776340 9.04542160 8.65352625
14.67120570 11.24869760 6.16395240
13.67491140 10.08392580 5.26087680
13.74653370 10.01276500 7.03681605
13.05120480 13.32224740 7.85034570
13.10558490 13.04168080 4.52118825
6.68631270 10.93073120 9.50844465
6.09419850 10.54876300 7.17270345
4.80259560 6.92222200 10.30956285
5.88039450 8.84311100 11.41605945
8.11624740 6.60927400 8.22429915
5.74446270 5.97473160 8.15494065
7.56800160 7.77047900 5.72743800
5.92078680 7.50381220 5.63650710
3.75823230 10.27477240 10.43645460
3.08392380 9.20416920 9.33330675
17.08790040 7.28322000 3.95637975
18.73021020 6.75074280 4.35176685
18.33936990 5.39508200 7.15842885
15.17642430 8.15222400 6.28163760
15.71293710 7.92277760 7.96256385
15.24589470 6.51496440 6.98551665
15.08482050 3.59187780 3.95262375
15.08781690 5.13753760 3.07188270
14.75220150 5.11242300 4.81336935
17.73025920 3.12661260 5.75731125
17.68713360 4.04599660 2.29772970
20.17856970 9.14075820 8.11489590
20.47019280 9.70852740 5.75565420
18.42222240 13.13451160 9.06776295
18.75670980 10.83091860 9.89589810
16.84518120 12.39358800 6.24146370
18.84502740 13.78712260 6.39889800
18.17826900 11.25545040 4.03206090
19.61783910 12.09703520 4.11788160
21.47209170 11.54338340 9.77891640
21.33957300 13.06805560 9.10293270
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618444E+04 (-0.4227501E+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 = 14648.78084635
-Hartree energ DENC = -20167.21069170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68176674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02781114
eigenvalues EBANDS = -932.63007865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.44398379 eV
energy without entropy = 1618.47179493 energy(sigma->0) = 1618.45325417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320891E+04 (-0.1243587E+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 = 14648.78084635
-Hartree energ DENC = -20167.21069170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68176674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05061959
eigenvalues EBANDS = -2253.59915388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.55333929 eV
energy without entropy = 297.50271970 energy(sigma->0) = 297.53646609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549279E+03 (-0.6513139E+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 = 14648.78084635
-Hartree energ DENC = -20167.21069170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68176674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01738772
eigenvalues EBANDS = -2908.49378402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37452272 eV
energy without entropy = -357.39191043 energy(sigma->0) = -357.38031862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604246E+02 (-0.7572366E+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 = 14648.78084635
-Hartree energ DENC = -20167.21069170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68176674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041139
eigenvalues EBANDS = -2984.54926865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41698368 eV
energy without entropy = -433.44739506 energy(sigma->0) = -433.42712080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738264E+01 (-0.1736064E+01)
number of electron 183.9999957 magnetization
augmentation part 8.2979365 magnetization
Broyden mixing:
rms(total) = 0.42681E+01 rms(broyden)= 0.42655E+01
rms(prec ) = 0.44285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20167.21069170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68176674
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03064448
eigenvalues EBANDS = -2986.28776559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15524753 eV
energy without entropy = -435.18589200 energy(sigma->0) = -435.16546235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606194E+02 (-0.1514351E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3936550 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20594.35917026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04916723
PAW double counting = 10128.03031953 -9982.54988902
entropy T*S EENTRO = 0.04425670
eigenvalues EBANDS = -2533.33053927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09330314 eV
energy without entropy = -389.13755985 energy(sigma->0) = -389.10805538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495512E+01 (-0.1235786E+01)
number of electron 183.9999958 magnetization
augmentation part 6.1020415 magnetization
Broyden mixing:
rms(total) = 0.10438E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20733.83619360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22199980
PAW double counting = 15022.67763887 -14877.90997948
entropy T*S EENTRO = 0.04628432
eigenvalues EBANDS = -2397.82009335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59779150 eV
energy without entropy = -385.64407581 energy(sigma->0) = -385.61321960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438531E+01 (-0.2728651E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1977716 magnetization
Broyden mixing:
rms(total) = 0.43264E+00 rms(broyden)= 0.43256E+00
rms(prec ) = 0.45132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
2.2454 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20804.64916670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23268443
PAW double counting = 17256.93584087 -17112.38000472
entropy T*S EENTRO = 0.02557723
eigenvalues EBANDS = -2329.34674311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15926005 eV
energy without entropy = -384.18483728 energy(sigma->0) = -384.16778579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5642377E+00 (-0.8022448E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1695054 magnetization
Broyden mixing:
rms(total) = 0.12186E+00 rms(broyden)= 0.12162E+00
rms(prec ) = 0.14276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.2997 1.0935 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20883.82316816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34655744
PAW double counting = 18904.53135570 -18760.27183035
entropy T*S EENTRO = 0.03312945
eigenvalues EBANDS = -2253.43361836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59502235 eV
energy without entropy = -383.62815179 energy(sigma->0) = -383.60606549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5556386E-01 (-0.5008069E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1594208 magnetization
Broyden mixing:
rms(total) = 0.79446E-01 rms(broyden)= 0.79266E-01
rms(prec ) = 0.95551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.2549 1.3480 1.0187 1.0187 0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20902.01523875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91566947
PAW double counting = 19009.55905123 -18865.27376751
entropy T*S EENTRO = 0.02796847
eigenvalues EBANDS = -2235.77569334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53945849 eV
energy without entropy = -383.56742696 energy(sigma->0) = -383.54878131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2706578E-01 (-0.3246678E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1558966 magnetization
Broyden mixing:
rms(total) = 0.66853E-01 rms(broyden)= 0.66802E-01
rms(prec ) = 0.81416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.1550 1.7645 1.0741 1.0741 0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20914.87578155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17687114
PAW double counting = 19003.76233593 -18859.42535057
entropy T*S EENTRO = 0.03950857
eigenvalues EBANDS = -2223.21252817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51239271 eV
energy without entropy = -383.55190128 energy(sigma->0) = -383.52556223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.2005807E-01 (-0.1492808E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1534990 magnetization
Broyden mixing:
rms(total) = 0.79507E-01 rms(broyden)= 0.79261E-01
rms(prec ) = 0.90162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.1456 1.9076 1.2407 1.2407 1.0214 0.5522 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20933.46451367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53318026
PAW double counting = 18995.45566972 -18851.06088928
entropy T*S EENTRO = 0.04106781
eigenvalues EBANDS = -2205.01940142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49233464 eV
energy without entropy = -383.53340245 energy(sigma->0) = -383.50602391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7210643E-02 (-0.9755669E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1523832 magnetization
Broyden mixing:
rms(total) = 0.82570E-01 rms(broyden)= 0.82411E-01
rms(prec ) = 0.93888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.5068 2.5068 1.1338 1.1338 0.9641 0.5085 0.5144 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20942.02547827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69058171
PAW double counting = 18997.19120323 -18852.77439172
entropy T*S EENTRO = 0.04170141
eigenvalues EBANDS = -2196.63129231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48512400 eV
energy without entropy = -383.52682541 energy(sigma->0) = -383.49902447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7464246E-02 (-0.1328802E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1532073 magnetization
Broyden mixing:
rms(total) = 0.42168E-01 rms(broyden)= 0.41719E-01
rms(prec ) = 0.49952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.6214 2.6214 1.1066 1.1066 0.9118 0.9118 0.6160 0.6160 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20951.50139473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83658290
PAW double counting = 18973.92219921 -18829.47130763
entropy T*S EENTRO = 0.04192298
eigenvalues EBANDS = -2187.32821442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47765975 eV
energy without entropy = -383.51958273 energy(sigma->0) = -383.49163408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2324417E-02 (-0.6935374E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1512210 magnetization
Broyden mixing:
rms(total) = 0.27217E-01 rms(broyden)= 0.27208E-01
rms(prec ) = 0.34369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
3.2498 2.6042 1.3082 1.3082 1.0634 1.0634 0.8082 0.6156 0.6156 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20957.54389253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92749966
PAW double counting = 18967.90442724 -18823.44743541
entropy T*S EENTRO = 0.04124658
eigenvalues EBANDS = -2181.38438166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47998417 eV
energy without entropy = -383.52123075 energy(sigma->0) = -383.49373303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1305112E-01 (-0.1894544E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1486025 magnetization
Broyden mixing:
rms(total) = 0.17118E-01 rms(broyden)= 0.16970E-01
rms(prec ) = 0.21127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
3.4416 2.5758 1.4835 1.4835 1.0360 1.0360 0.7748 0.7748 0.6396 0.6396
0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20970.10549131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06309226
PAW double counting = 18937.06722073 -18792.59865225
entropy T*S EENTRO = 0.04157849
eigenvalues EBANDS = -2168.98333515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49303529 eV
energy without entropy = -383.53461378 energy(sigma->0) = -383.50689478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8890125E-02 (-0.3945858E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1482195 magnetization
Broyden mixing:
rms(total) = 0.13391E-01 rms(broyden)= 0.13357E-01
rms(prec ) = 0.16187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
3.6301 2.5105 1.4485 1.4485 0.9797 0.9797 0.9590 0.6607 0.6607 0.6577
0.6577 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20974.24261041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08983578
PAW double counting = 18932.97759082 -18788.50821922
entropy T*S EENTRO = 0.04107227
eigenvalues EBANDS = -2164.88214660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50192541 eV
energy without entropy = -383.54299769 energy(sigma->0) = -383.51561617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4735139E-02 (-0.1015959E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1489714 magnetization
Broyden mixing:
rms(total) = 0.12794E-01 rms(broyden)= 0.12789E-01
rms(prec ) = 0.15229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
4.0937 2.4603 1.7656 1.3238 1.3238 1.1279 1.0898 1.0898 0.6303 0.6303
0.6983 0.6983 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20976.42105907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10357003
PAW double counting = 18934.38250722 -18789.91085405
entropy T*S EENTRO = 0.04135414
eigenvalues EBANDS = -2162.72473076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50666055 eV
energy without entropy = -383.54801469 energy(sigma->0) = -383.52044526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1185202E-01 (-0.3087014E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1488867 magnetization
Broyden mixing:
rms(total) = 0.81815E-02 rms(broyden)= 0.81395E-02
rms(prec ) = 0.98829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
5.1059 2.4607 2.2862 1.4009 1.4009 1.0869 1.0869 0.9408 0.9408 0.6286
0.6286 0.6559 0.6559 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20981.51034387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12779157
PAW double counting = 18937.34415143 -18792.86995135
entropy T*S EENTRO = 0.04104649
eigenvalues EBANDS = -2157.67375878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51851257 eV
energy without entropy = -383.55955906 energy(sigma->0) = -383.53219473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5038773E-02 (-0.5760821E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1490887 magnetization
Broyden mixing:
rms(total) = 0.61383E-02 rms(broyden)= 0.60980E-02
rms(prec ) = 0.70718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
5.4837 2.4614 2.4614 1.0941 1.0941 1.2682 1.1879 1.1879 0.9552 0.9552
0.6272 0.6272 0.6365 0.6365 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20983.70922682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13545592
PAW double counting = 18934.40991367 -18789.93428034
entropy T*S EENTRO = 0.04159408
eigenvalues EBANDS = -2155.48955979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52355134 eV
energy without entropy = -383.56514542 energy(sigma->0) = -383.53741603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3133745E-02 (-0.3144873E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1487294 magnetization
Broyden mixing:
rms(total) = 0.37504E-02 rms(broyden)= 0.37302E-02
rms(prec ) = 0.46908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
5.9696 2.8111 2.4326 1.2826 1.2826 1.4193 1.2027 1.2027 0.9327 0.9327
0.6288 0.6288 0.8029 0.8029 0.5690 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20984.55582469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13697817
PAW double counting = 18933.55588206 -18789.08080759
entropy T*S EENTRO = 0.04123358
eigenvalues EBANDS = -2154.64669856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52668509 eV
energy without entropy = -383.56791866 energy(sigma->0) = -383.54042961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5394257E-02 (-0.3381041E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1484964 magnetization
Broyden mixing:
rms(total) = 0.28085E-02 rms(broyden)= 0.28047E-02
rms(prec ) = 0.32957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
6.9058 3.2541 2.3892 1.7362 1.7362 1.0954 1.0954 1.1197 1.0610 1.0610
0.6280 0.6280 0.7931 0.7931 0.3005 0.6924 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20985.38545598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13064437
PAW double counting = 18935.92076181 -18791.44599759
entropy T*S EENTRO = 0.04133196
eigenvalues EBANDS = -2153.81591587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53207934 eV
energy without entropy = -383.57341131 energy(sigma->0) = -383.54585666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2747663E-02 (-0.1390653E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1483455 magnetization
Broyden mixing:
rms(total) = 0.21310E-02 rms(broyden)= 0.21299E-02
rms(prec ) = 0.24610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
7.2780 3.4793 2.3608 1.7675 1.7675 1.2339 1.2339 1.2451 1.0448 1.0448
0.9299 0.9299 0.6281 0.6281 0.7283 0.7283 0.3005 0.5816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20985.88917921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12761276
PAW double counting = 18937.12637700 -18792.65159862
entropy T*S EENTRO = 0.04135768
eigenvalues EBANDS = -2153.31194857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53482701 eV
energy without entropy = -383.57618469 energy(sigma->0) = -383.54861290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1707157E-02 (-0.9759795E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1485685 magnetization
Broyden mixing:
rms(total) = 0.87153E-03 rms(broyden)= 0.85919E-03
rms(prec ) = 0.10970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
7.7662 3.8959 2.2985 2.2985 1.5727 1.5727 1.2520 1.2520 1.0516 1.0516
1.0236 0.9286 0.9286 0.6281 0.6281 0.3005 0.7089 0.7089 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20985.95811804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12248522
PAW double counting = 18937.98707411 -18793.51176084
entropy T*S EENTRO = 0.04151125
eigenvalues EBANDS = -2153.24027781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53653416 eV
energy without entropy = -383.57804541 energy(sigma->0) = -383.55037125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1095429E-02 (-0.5372818E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1485769 magnetization
Broyden mixing:
rms(total) = 0.94654E-03 rms(broyden)= 0.94539E-03
rms(prec ) = 0.10817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
7.9793 4.1820 2.5004 2.5004 1.5986 1.5986 1.2352 1.2352 1.1110 1.1110
0.8943 0.8943 1.0054 0.6282 0.6282 0.3005 0.7977 0.7349 0.7349 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.02066699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12007571
PAW double counting = 18937.85977556 -18793.38442566
entropy T*S EENTRO = 0.04156018
eigenvalues EBANDS = -2153.17650034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53762959 eV
energy without entropy = -383.57918977 energy(sigma->0) = -383.55148299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3519931E-03 (-0.9446735E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1485482 magnetization
Broyden mixing:
rms(total) = 0.93661E-03 rms(broyden)= 0.93640E-03
rms(prec ) = 0.10646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
8.3398 4.6942 2.6329 2.6329 1.9118 1.9118 1.2510 1.2510 1.1140 1.1140
0.9531 0.9531 1.0992 0.6281 0.6281 0.3005 0.9188 0.9188 0.7148 0.7148
0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.03804859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11955254
PAW double counting = 18937.68505750 -18793.20965319
entropy T*S EENTRO = 0.04157954
eigenvalues EBANDS = -2153.15902133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53798159 eV
energy without entropy = -383.57956113 energy(sigma->0) = -383.55184143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3394852E-03 (-0.2334056E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1484725 magnetization
Broyden mixing:
rms(total) = 0.35339E-03 rms(broyden)= 0.34616E-03
rms(prec ) = 0.39630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
8.4891 5.1155 2.7548 2.5447 1.8661 1.8661 1.2541 1.2541 1.1628 1.0027
1.0027 1.0336 1.0336 0.9958 0.9958 0.6281 0.6281 0.3005 0.8670 0.7150
0.7150 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.07053066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11960822
PAW double counting = 18937.41182989 -18792.93645827
entropy T*S EENTRO = 0.04155311
eigenvalues EBANDS = -2153.12687532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53832107 eV
energy without entropy = -383.57987418 energy(sigma->0) = -383.55217211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7170732E-04 (-0.2644607E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484696 magnetization
Broyden mixing:
rms(total) = 0.28759E-03 rms(broyden)= 0.28719E-03
rms(prec ) = 0.32679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
8.5641 5.2260 2.7248 2.5948 1.6985 1.6985 1.3892 1.3892 1.2518 1.2518
1.3033 0.9516 0.9516 1.0345 1.0345 0.6281 0.6281 0.3005 0.5784 0.8423
0.7170 0.7170 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.07059754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11957270
PAW double counting = 18937.56256667 -18793.08726477
entropy T*S EENTRO = 0.04156634
eigenvalues EBANDS = -2153.12678812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53839278 eV
energy without entropy = -383.57995912 energy(sigma->0) = -383.55224823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5153516E-04 (-0.3640256E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1485006 magnetization
Broyden mixing:
rms(total) = 0.25095E-03 rms(broyden)= 0.25049E-03
rms(prec ) = 0.27780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
8.6958 5.5218 2.8881 2.4687 1.7853 1.7853 1.1944 1.1944 1.4486 1.4486
1.0826 1.0826 1.0581 1.0581 0.9303 0.9303 0.6281 0.6281 0.3005 0.8998
0.8998 0.7155 0.7155 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.06944210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11943334
PAW double counting = 18937.56096107 -18793.08566380
entropy T*S EENTRO = 0.04158149
eigenvalues EBANDS = -2153.12786626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53844431 eV
energy without entropy = -383.58002580 energy(sigma->0) = -383.55230481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4656707E-04 (-0.1117908E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484893 magnetization
Broyden mixing:
rms(total) = 0.12249E-03 rms(broyden)= 0.12243E-03
rms(prec ) = 0.14749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
8.8106 5.7338 3.3067 2.6104 2.3794 1.7643 1.7643 1.2299 1.2299 1.1839
1.1839 0.3005 0.6281 0.6281 0.9605 0.9605 1.1310 1.0645 1.0645 0.9665
0.8773 0.8773 0.7146 0.7146 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.07627602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11959599
PAW double counting = 18937.41654170 -18792.94130233
entropy T*S EENTRO = 0.04158786
eigenvalues EBANDS = -2153.12119002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53849088 eV
energy without entropy = -383.58007874 energy(sigma->0) = -383.55235350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4328492E-04 (-0.2561381E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484551 magnetization
Broyden mixing:
rms(total) = 0.17360E-03 rms(broyden)= 0.17340E-03
rms(prec ) = 0.18600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
8.8193 6.0297 3.6762 2.6614 2.3328 1.7844 1.7844 1.1394 1.1394 1.1282
1.1282 1.2113 1.2113 0.3005 0.6281 0.6281 0.9225 0.9225 1.0363 1.0363
0.9669 0.9669 0.5785 0.7160 0.7160 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.08332676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11971728
PAW double counting = 18937.22473231 -18792.74950210
entropy T*S EENTRO = 0.04159680
eigenvalues EBANDS = -2153.11430364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53853417 eV
energy without entropy = -383.58013096 energy(sigma->0) = -383.55239976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1134842E-04 (-0.5182183E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484604 magnetization
Broyden mixing:
rms(total) = 0.12112E-03 rms(broyden)= 0.12111E-03
rms(prec ) = 0.13081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
8.9238 6.3772 4.1288 2.5908 2.5908 1.7402 1.7402 1.0677 1.0677 1.2234
1.2234 1.4038 1.4038 0.3005 0.6281 0.6281 0.9444 0.9444 1.0960 1.0960
1.0975 0.9000 0.9000 0.8570 0.7150 0.7150 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.08166895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11959173
PAW double counting = 18937.24884915 -18792.77357838
entropy T*S EENTRO = 0.04160551
eigenvalues EBANDS = -2153.11589651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53854551 eV
energy without entropy = -383.58015102 energy(sigma->0) = -383.55241402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9868629E-05 (-0.7427188E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484604 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.78084635
-Hartree energ DENC = -20986.08188959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11955360
PAW double counting = 18937.32562874 -18792.85033266
entropy T*S EENTRO = 0.04161945
eigenvalues EBANDS = -2153.11568687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53855538 eV
energy without entropy = -383.58017483 energy(sigma->0) = -383.55242853
--------------------------------------------------------------------------------------------------------
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 -57.5989 2 -57.5241 3 -57.9073 4 -57.6989 5 -57.6221
6 -58.0335 7 -93.1694 8 -93.4658 9 -93.2959 10 -93.0106
11 -92.9636 12 -93.2401 13 -93.5992 14 -93.2719 15 -93.0365
16 -93.1322 17 -79.4741 18 -79.9204 19 -80.4023 20 -80.1533
21 -79.5613 22 -79.9060 23 -80.5145 24 -80.2949 25 -72.1797
26 -72.3583 27 -72.5019 28 -72.1294 29 -72.5765 30 -72.4200
31 -41.7041 32 -41.6226 33 -43.5318 34 -41.3358 35 -41.2837
36 -41.3677 37 -41.7003 38 -41.7335 39 -41.6768 40 -44.7535
41 -44.5791 42 -40.0529 43 -39.9502 44 -40.0111 45 -40.0040
46 -39.9145 47 -39.9955 48 -43.0700 49 -43.0846 50 -43.1990
51 -43.2116 52 -41.8243 53 -41.7284 54 -43.6359 55 -41.4571
56 -41.3966 57 -41.4682 58 -41.8162 59 -41.8694 60 -41.8017
61 -44.8237 62 -44.7284 63 -40.0612 64 -39.9904 65 -40.0917
66 -40.0642 67 -40.1057 68 -40.1256 69 -43.2863 70 -43.2719
71 -43.1344 72 -43.1411
E-fermi : -5.3515 XC(G=0): -1.0405 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0754 2.00000
2 -24.9144 2.00000
3 -24.5122 2.00000
4 -24.4080 2.00000
5 -24.2514 2.00000
6 -24.2104 2.00000
7 -23.7247 2.00000
8 -23.6837 2.00000
9 -20.7744 2.00000
10 -20.6885 2.00000
11 -20.5629 2.00000
12 -20.5024 2.00000
13 -19.7769 2.00000
14 -19.7406 2.00000
15 -17.3268 2.00000
16 -17.2150 2.00000
17 -16.8357 2.00000
18 -16.7299 2.00000
19 -16.4332 2.00000
20 -16.3439 2.00000
21 -13.7385 2.00000
22 -13.7364 2.00000
23 -13.4579 2.00000
24 -13.3321 2.00000
25 -12.9916 2.00000
26 -12.9762 2.00000
27 -12.5458 2.00000
28 -12.4108 2.00000
29 -12.4083 2.00000
30 -12.3358 2.00000
31 -11.8168 2.00000
32 -11.7598 2.00000
33 -11.6723 2.00000
34 -11.6134 2.00000
35 -11.5415 2.00000
36 -11.4793 2.00000
37 -10.7042 2.00000
38 -10.6385 2.00000
39 -10.3147 2.00000
40 -10.2241 2.00000
41 -10.0375 2.00000
42 -9.9799 2.00000
43 -9.8840 2.00000
44 -9.8163 2.00000
45 -9.8018 2.00000
46 -9.7795 2.00000
47 -9.7077 2.00000
48 -9.6270 2.00000
49 -9.5378 2.00000
50 -9.4947 2.00000
51 -9.3748 2.00000
52 -9.3338 2.00000
53 -9.2727 2.00000
54 -9.1798 2.00000
55 -9.1605 2.00000
56 -9.1051 2.00000
57 -8.8443 2.00000
58 -8.8118 2.00000
59 -8.7442 2.00000
60 -8.6953 2.00000
61 -8.6355 2.00000
62 -8.4889 2.00000
63 -8.3018 2.00000
64 -8.2609 2.00000
65 -8.2147 2.00000
66 -8.1464 2.00000
67 -8.0241 2.00000
68 -8.0155 2.00000
69 -7.8591 2.00000
70 -7.7834 2.00000
71 -7.7292 2.00000
72 -7.5652 2.00000
73 -7.4822 2.00000
74 -7.3990 2.00000
75 -7.3193 2.00000
76 -7.2548 2.00000
77 -7.2067 2.00000
78 -7.1192 2.00000
79 -7.0746 2.00000
80 -7.0224 2.00000
81 -6.8798 2.00000
82 -6.8385 2.00000
83 -6.7257 2.00000
84 -6.6616 2.00000
85 -6.2637 2.00000
86 -6.2459 2.00000
87 -6.0420 2.00001
88 -6.0269 2.00002
89 -5.7744 2.01085
90 -5.5765 2.06740
91 -5.5327 2.02486
92 -5.4852 1.89686
93 -0.9331 -0.00000
94 -0.7274 -0.00000
95 -0.5323 -0.00000
96 -0.4704 -0.00000
97 -0.2930 -0.00000
98 -0.2793 -0.00000
99 -0.1141 -0.00000
100 -0.0477 -0.00000
101 0.0416 0.00000
102 0.1963 0.00000
103 0.2201 0.00000
104 0.2433 0.00000
105 0.2935 0.00000
106 0.3514 0.00000
107 0.4064 0.00000
108 0.4272 0.00000
109 0.4749 0.00000
110 0.4820 0.00000
111 0.5263 0.00000
112 0.5820 0.00000
113 0.6040 0.00000
114 0.6636 0.00000
115 0.7085 0.00000
116 0.7122 0.00000
117 0.7419 0.00000
118 0.7746 0.00000
119 0.8135 0.00000
120 0.8333 0.00000
121 0.8525 0.00000
122 0.8809 0.00000
123 0.9176 0.00000
124 0.9243 0.00000
125 0.9970 0.00000
126 1.0152 0.00000
127 1.0623 0.00000
128 1.0682 0.00000
129 1.0875 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.193 -0.114 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3044.46464 5492.08183 6112.22197 997.48056 1050.87100 -875.73705
Hartree 5123.11129 7516.66211 8346.31413 768.30942 888.27739 -835.57225
E(xc) -724.04058 -723.56723 -724.05283 0.71148 0.40554 0.00667
Local -10148.08289-14971.02537-16463.40653 -1723.20826 -1926.22607 1723.98914
n-local -63.31295 -63.60330 -66.60390 0.25148 0.43317 1.20815
augment 10.06108 9.31265 11.93763 -2.13464 -0.59080 -0.50645
Kinetic 2733.96711 2716.31088 2759.05041 -41.36728 -13.14047 -13.13051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0695484 -11.0656828 -11.7763683 0.0427570 0.0297444 0.2577023
in kB -1.9705977 -1.9699096 -2.0964256 0.0076116 0.0052951 0.0458761
external PRESSURE = -2.0123110 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
-----------------------------------------------------------------------------------------------
0.870E+02 -.160E+02 0.116E+03 -.857E+02 0.158E+02 -.113E+03 -.135E+01 0.175E+00 -.336E+01 -.158E-03 -.840E-04 0.851E-04
-.276E+02 0.125E+03 -.771E+02 0.259E+02 -.123E+03 0.763E+02 0.174E+01 -.246E+01 0.788E+00 -.235E-03 -.866E-05 0.110E-03
-.490E+02 0.116E+02 0.426E+02 0.467E+02 -.980E+01 -.422E+02 0.226E+01 -.178E+01 -.406E+00 -.340E-03 -.470E-04 0.390E-04
-.629E+02 -.888E+01 0.122E+03 0.617E+02 0.738E+01 -.119E+03 0.112E+01 0.150E+01 -.326E+01 -.131E-03 -.164E-03 0.434E-04
0.881E+02 0.401E+02 -.644E+02 -.851E+02 -.403E+02 0.635E+02 -.302E+01 0.999E-01 0.868E+00 -.184E-03 -.146E-03 0.955E-04
0.119E+03 0.876E+02 0.715E+02 -.116E+03 -.874E+02 -.707E+02 -.293E+01 -.217E+00 -.844E+00 -.108E-03 0.144E-04 0.168E-04
0.972E+01 0.210E+02 -.200E+01 -.615E+01 -.212E+02 0.195E+01 -.354E+01 0.194E+00 0.584E-01 -.442E-04 -.154E-04 0.125E-03
0.255E+01 -.242E+02 0.579E+02 -.203E+01 0.209E+02 -.587E+02 -.511E+00 0.333E+01 0.844E+00 -.221E-03 -.102E-03 0.825E-04
0.173E+03 -.127E+03 -.124E+02 -.176E+03 0.129E+03 0.130E+02 0.238E+01 -.203E+01 -.616E+00 -.440E-03 -.456E-03 0.234E-03
0.909E+02 0.759E+02 -.134E+03 -.913E+02 -.767E+02 0.137E+03 0.395E+00 0.863E+00 -.222E+01 0.109E-03 0.207E-03 -.382E-03
0.618E+02 0.183E+03 -.162E+02 -.612E+02 -.186E+03 0.155E+02 -.540E+00 0.235E+01 0.693E+00 -.189E-03 0.415E-03 0.224E-03
0.387E+01 0.355E+02 0.695E+01 -.613E+01 -.379E+02 -.721E+01 0.228E+01 0.241E+01 0.252E+00 -.197E-03 -.392E-03 0.110E-03
0.146E+02 0.505E+02 0.762E+02 -.170E+02 -.486E+02 -.771E+02 0.246E+01 -.198E+01 0.943E+00 -.108E-03 -.562E-04 0.949E-04
-.229E+03 0.133E+02 -.191E+02 0.232E+03 -.133E+02 0.199E+02 -.331E+01 0.326E-01 -.850E+00 0.288E-03 -.476E-03 0.117E-03
-.130E+02 -.731E+02 -.132E+03 0.122E+02 0.737E+02 0.135E+03 0.632E+00 -.616E+00 -.248E+01 -.271E-03 0.665E-04 0.489E-03
-.988E+01 -.175E+03 0.189E+02 0.904E+01 0.176E+03 -.196E+02 0.848E+00 -.154E+01 0.614E+00 -.252E-03 0.260E-03 -.438E-04
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.151E+01 -.286E+02 -.283E-03 -.242E-03 0.796E-04
0.143E+03 -.383E+01 0.482E+02 -.142E+03 -.611E+01 -.592E+02 -.988E+00 0.994E+01 0.110E+02 -.538E-03 -.262E-03 0.344E-03
-.145E+02 -.250E+03 -.160E+03 -.147E+02 0.242E+03 0.177E+03 0.293E+02 0.779E+01 -.171E+02 -.275E-03 -.123E-03 0.114E-03
0.764E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.117E+02 0.709E+01 -.289E-03 -.173E-03 0.768E-04
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.179E+02 -.173E+02 -.290E+02 -.107E-03 -.231E-03 0.166E-03
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-.934E+02 0.252E+03 -.141E+03 0.982E+02 -.227E+03 0.166E+03 -.480E+01 -.246E+02 -.251E+02 -.855E-04 -.238E-04 0.149E-03
-.202E+03 0.181E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.334E+02 0.104E+02 -.142E+02 -.101E-03 -.681E-04 0.237E-04
0.128E+03 0.630E+02 -.542E+02 -.128E+03 -.645E+02 0.548E+02 -.265E+00 0.155E+01 -.627E+00 -.254E-03 0.491E-04 -.314E-04
0.102E+03 0.132E+03 0.161E+03 -.995E+02 -.147E+03 -.159E+03 -.238E+01 0.153E+02 -.263E+01 -.125E-03 0.175E-03 0.344E-03
0.207E+03 -.308E+02 -.700E+02 -.207E+03 0.212E+02 0.793E+02 -.324E+00 0.962E+01 -.931E+01 0.344E-03 -.110E-03 -.180E-03
-.108E+03 -.946E+02 -.410E+02 0.109E+03 0.954E+02 0.411E+02 -.636E+00 -.856E+00 -.829E-02 -.117E-03 -.116E-03 0.297E-03
-.811E+02 -.127E+03 0.177E+03 0.730E+02 0.141E+03 -.177E+03 0.798E+01 -.137E+02 0.920E-01 -.921E-04 -.200E-04 -.118E-03
-.173E+03 -.919E+02 -.125E+03 0.163E+03 0.957E+02 0.135E+03 0.102E+02 -.374E+01 -.106E+02 0.282E-03 0.551E-04 0.159E-03
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.119E+00 0.384E+01 0.360E+01 -.383E-04 -.584E-05 0.192E-04
0.650E+02 -.537E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 -.175E-04 -.394E-04 0.248E-04
-.395E+02 -.849E+02 -.285E+02 0.453E+02 0.903E+02 0.271E+02 -.581E+01 -.539E+01 0.144E+01 -.611E-04 -.538E-04 0.201E-04
0.208E+01 0.715E+02 0.270E+02 -.256E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.350E+01 -.579E-04 0.103E-05 0.275E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.453E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 -.559E-04 -.617E-05 0.274E-04
-.536E+02 0.151E+02 -.304E+02 0.588E+02 -.140E+02 0.310E+02 -.522E+01 -.102E+01 -.654E+00 -.508E-04 -.534E-05 0.340E-04
-.518E+02 -.341E+02 0.772E+01 0.565E+02 0.367E+02 -.776E+01 -.468E+01 -.262E+01 0.385E-01 -.113E-03 -.211E-04 0.176E-04
-.278E+00 0.332E+02 0.646E+02 0.982E-01 -.362E+02 -.691E+02 0.176E+00 0.299E+01 0.443E+01 -.806E-04 -.755E-05 0.214E-05
-.983E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.192E+00 0.338E+01 -.423E+01 -.756E-04 -.205E-05 0.178E-04
-.735E+02 -.911E+02 -.358E+02 0.798E+02 0.962E+02 0.373E+02 -.637E+01 -.509E+01 -.151E+01 -.507E-04 -.170E-04 0.264E-04
-.733E+02 -.478E+02 0.711E+02 0.805E+02 0.495E+02 -.750E+02 -.714E+01 -.165E+01 0.387E+01 -.466E-04 -.301E-04 0.662E-05
0.296E+02 -.470E+02 -.378E+02 -.299E+02 0.489E+02 0.403E+02 0.312E+00 -.192E+01 -.241E+01 -.369E-04 -.105E-03 -.158E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.211E-04 -.878E-04 0.701E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.575E-04 0.108E-03 -.597E-04
0.210E+01 -.336E+01 -.554E+02 -.658E+00 0.435E+01 0.580E+02 -.144E+01 -.988E+00 -.255E+01 -.647E-05 -.795E-05 -.101E-03
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0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.569E+01 0.204E+01 0.225E+01 -.628E+00 0.260E-04 0.116E-03 0.175E-04
-.353E+02 -.110E+02 0.612E+02 0.410E+02 0.143E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.729E-04 -.653E-05 0.690E-04
0.832E+02 0.116E+01 0.624E+02 -.892E+02 0.243E+00 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.306E-04 0.205E-04 0.864E-04
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.845E+02 0.397E+02 0.705E-01 -.674E+01 -.262E+01 0.463E-04 -.167E-03 -.891E-04
0.833E+02 0.408E+01 0.468E+02 -.881E+02 -.497E+01 -.521E+02 0.487E+01 0.887E+00 0.523E+01 0.155E-03 0.116E-04 0.781E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.329E+01 -.467E-04 -.388E-04 -.477E-05
-.824E+02 -.492E+01 0.437E+02 0.874E+02 0.544E+01 -.451E+02 -.507E+01 -.514E+00 0.143E+01 -.232E-04 -.464E-04 0.928E-05
-.310E+02 0.101E+03 -.195E+02 0.308E+02 -.109E+03 0.175E+02 0.258E+00 0.781E+01 0.200E+01 -.142E-04 -.252E-05 0.340E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.323E+01 -.611E-04 -.325E-04 0.167E-04
0.148E+02 -.942E+01 -.736E+02 -.150E+02 0.115E+02 0.785E+02 0.195E+00 -.209E+01 -.495E+01 -.556E-04 -.346E-04 0.403E-04
0.461E+02 0.605E+02 -.201E+02 -.486E+02 -.653E+02 0.203E+02 0.248E+01 0.474E+01 -.232E+00 -.378E-04 -.167E-04 0.289E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.339E+00 -.139E-04 0.272E-04 0.861E-05
0.364E+02 -.808E+01 0.674E+02 -.378E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 -.300E-04 0.356E-05 0.754E-05
0.585E+02 0.239E+01 -.243E+02 -.616E+02 -.169E+00 0.282E+02 0.305E+01 -.223E+01 -.386E+01 -.269E-04 -.134E-05 0.141E-05
-.213E+02 0.126E+03 -.138E+02 0.221E+02 -.134E+03 0.137E+02 -.776E+00 0.825E+01 0.897E-01 -.141E-04 0.340E-04 0.297E-04
0.163E+02 0.298E+02 0.111E+03 -.195E+02 -.306E+02 -.118E+03 0.317E+01 0.809E+00 0.763E+01 -.320E-04 -.869E-05 -.291E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.136E+01 0.126E+01 -.249E+01 0.444E-04 -.885E-04 0.521E-04
-.688E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.357E+02 -.196E+01 0.176E-01 0.237E+01 0.743E-04 -.746E-04 0.232E-05
0.115E+02 -.508E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.168E+01 -.254E+01 -.267E+00 -.694E-04 0.511E-04 0.778E-04
0.192E+01 0.145E+02 -.517E+02 -.295E+01 -.166E+02 0.536E+02 0.103E+01 0.218E+01 -.194E+01 -.595E-04 -.369E-04 0.849E-04
0.255E+02 -.326E+02 0.127E+01 -.285E+02 0.326E+02 -.103E+01 0.300E+01 0.239E-01 -.241E+00 -.122E-03 0.237E-04 0.324E-04
-.228E+02 -.640E+02 0.645E+00 0.239E+02 0.669E+02 -.108E+00 -.103E+01 -.286E+01 -.546E+00 -.102E-04 0.856E-04 0.412E-04
0.198E+02 0.339E+02 0.652E+02 -.233E+02 -.393E+02 -.684E+02 0.353E+01 0.541E+01 0.319E+01 -.524E-04 -.319E-04 -.453E-04
-.892E+02 -.242E+02 0.528E+02 0.959E+02 0.248E+02 -.554E+02 -.671E+01 -.569E+00 0.258E+01 0.272E-04 0.459E-06 -.280E-04
-.781E+02 0.417E+02 -.380E+02 0.826E+02 -.469E+02 0.400E+02 -.451E+01 0.520E+01 -.201E+01 0.165E-03 -.140E-03 0.744E-04
-.670E+02 -.726E+02 0.136E+02 0.706E+02 0.781E+02 -.163E+02 -.356E+01 -.555E+01 0.276E+01 0.139E-03 0.154E-03 -.389E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.223E+02 0.923E+02 -.853E-13 0.142E-12 0.401E-12 0.431E+02 -.223E+02 -.923E+02 -.501E-02 -.314E-02 0.371E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58878 11.00541 6.33220 -0.005695 -0.005115 0.008341
10.96658 8.82590 8.52926 -0.005826 -0.002665 0.000665
13.71767 10.69609 6.17560 -0.010299 0.009364 -0.006829
17.67052 6.64807 4.64578 -0.005024 -0.008797 -0.003089
15.74963 7.49296 6.94958 0.003197 -0.013360 0.014800
15.36493 4.65415 4.02243 -0.000755 -0.008126 0.000752
10.01640 10.34480 7.99843 0.039905 0.014447 0.001337
12.24531 11.84819 6.26967 0.007908 0.005765 -0.008311
6.85949 10.01721 8.33866 0.026371 0.009834 -0.013610
5.18921 8.35680 10.18682 0.001990 -0.004294 0.008718
6.73812 7.04352 7.85038 0.005683 -0.012681 0.000266
17.52666 7.31808 6.40066 0.018414 0.038353 -0.003575
17.19184 4.86592 4.37649 -0.002214 0.012901 0.004051
19.51893 9.71612 6.90650 -0.007766 0.013023 -0.041861
19.24688 11.89162 8.96891 -0.104076 -0.045155 -0.107115
18.33552 12.41168 6.12692 0.008859 -0.018627 -0.139779
10.11476 11.55079 9.12720 -0.006212 -0.009848 0.000591
8.43056 9.90593 7.87901 -0.059275 -0.002904 0.004387
12.29394 12.73580 7.69594 0.000447 -0.003597 0.007353
12.25529 12.86583 4.95277 -0.005405 0.012840 0.001177
18.38615 6.33784 7.42071 0.011863 -0.009961 0.008177
18.20672 8.82078 6.47547 -0.023316 -0.041373 -0.000695
17.64980 4.09359 5.79101 -0.014442 -0.004013 -0.002135
18.08305 4.12616 3.17879 -0.004711 -0.009538 -0.011635
6.27053 8.44332 8.80982 0.002504 -0.002949 -0.001541
6.77506 7.29075 6.14655 -0.007257 0.011097 -0.000999
3.76401 9.32321 10.07999 -0.005628 -0.000343 -0.006015
19.05177 11.33839 7.30686 0.041745 -0.022493 0.147357
18.66794 12.02950 4.47417 -0.057490 0.033136 0.156524
20.82941 12.28522 9.50865 0.144910 0.045607 0.035848
10.57503 10.19662 5.58189 0.002702 -0.000764 -0.000556
9.84051 11.74855 6.00243 -0.001300 -0.004490 0.000014
10.82812 12.19340 8.93137 0.006414 0.005330 -0.002778
10.86671 8.00594 7.80169 -0.000169 -0.000414 0.003150
10.58616 8.46477 9.49669 0.001705 -0.003246 0.003199
12.03776 9.04542 8.65353 0.004100 -0.000120 0.000526
14.67121 11.24870 6.16395 0.000386 0.003961 0.003456
13.67491 10.08393 5.26088 -0.003606 0.008336 0.007024
13.74653 10.01277 7.03682 -0.007182 0.008560 0.001313
13.05120 13.32225 7.85035 0.000210 0.004916 0.000541
13.10558 13.04168 4.52119 0.001805 0.001936 -0.000841
6.68631 10.93073 9.50844 0.003037 -0.000804 -0.001102
6.09420 10.54876 7.17270 0.005467 -0.000909 0.001703
4.80260 6.92222 10.30956 0.004353 0.007994 0.000200
5.88039 8.84311 11.41606 0.000359 0.001636 -0.006344
8.11625 6.60927 8.22430 -0.008804 0.002838 -0.004229
5.74446 5.97473 8.15494 0.000205 0.003289 -0.000156
7.56800 7.77048 5.72744 0.005680 0.003032 -0.003483
5.92079 7.50381 5.63651 -0.002118 0.002564 -0.000877
3.75823 10.27477 10.43645 0.002270 0.013638 0.003171
3.08392 9.20417 9.33331 0.003066 0.000148 0.004390
17.08790 7.28322 3.95638 0.001784 -0.000226 0.001359
18.73021 6.75074 4.35177 0.002368 0.000997 0.000902
18.33937 5.39508 7.15843 0.002078 -0.000093 -0.000219
15.17642 8.15222 6.28164 0.007927 -0.006903 -0.006130
15.71294 7.92278 7.96256 0.000167 -0.005418 -0.008440
15.24589 6.51496 6.98552 -0.000144 -0.006080 -0.001298
15.08482 3.59188 3.95262 0.005351 0.001678 0.003010
15.08782 5.13754 3.07188 -0.003454 -0.002606 0.000863
14.75220 5.11242 4.81337 0.002334 -0.004424 0.004205
17.73026 3.12661 5.75731 0.006949 0.005683 -0.000946
17.68713 4.04600 2.29773 0.002662 0.000602 0.000491
20.17857 9.14076 8.11490 0.009041 -0.000934 0.018457
20.47019 9.70853 5.75565 -0.002401 -0.003466 0.006654
18.42222 13.13451 9.06776 0.005412 -0.016617 -0.009754
18.75671 10.83092 9.89590 0.004837 0.010068 -0.032814
16.84518 12.39359 6.24146 -0.031846 0.012630 -0.002191
18.84503 13.78712 6.39890 0.003576 0.016403 -0.008785
18.17827 11.25545 4.03206 -0.009772 -0.012466 -0.022032
19.61784 12.09704 4.11788 0.040569 -0.007974 -0.023718
21.47209 11.54338 9.77892 -0.022839 0.013442 -0.003857
21.33957 13.06806 9.10293 -0.031582 -0.032253 0.022767
-----------------------------------------------------------------------------------
total drift: -0.002174 0.025460 -0.005169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5385553824 eV
energy without entropy= -383.5801748303 energy(sigma->0) = -383.55242853
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.335 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 300.083
User time (sec): 295.716
System time (sec): 4.367
Elapsed time (sec): 300.193
Maximum memory used (kb): 2891520.
Average memory used (kb): N/A
Minor page faults: 248288
Major page faults: 0
Voluntary context switches: 5013