iterations/neb0_image07_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:11:40
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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.09 38 1.09 37 1.10 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.391 0.464- 55 1.09 56 1.10 57 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.515- 40 0.97 8 1.68
20 0.416 0.624 0.330- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.487- 14 1.74 15 1.75 16 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.597- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.462 0.486 0.352- 3 1.09
39 0.464 0.485 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.423 0.417- 5 1.09
56 0.517 0.415 0.529- 5 1.10
57 0.501 0.343 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.50
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 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)
0.360365980 0.530718770 0.423286200
0.373033530 0.421695730 0.569721810
0.463698290 0.517993550 0.411886840
0.581559130 0.351995460 0.308604890
0.518933360 0.391144740 0.463643500
0.504683050 0.252308880 0.267074870
0.341378480 0.497674380 0.534343950
0.414862750 0.574456010 0.418638390
0.236121550 0.481277980 0.556968360
0.180484980 0.398241050 0.680261790
0.232101330 0.332528220 0.524397080
0.577479330 0.384826100 0.425830070
0.565577520 0.262947320 0.290658560
0.643047290 0.505303310 0.459161320
0.634059490 0.614128020 0.596616420
0.603696160 0.640129280 0.407212390
0.344657480 0.557965390 0.609569830
0.288464080 0.475710350 0.526380020
0.417159580 0.617415910 0.514561020
0.415603660 0.624464730 0.330403260
0.606074910 0.336219930 0.493823900
0.599263010 0.460484660 0.430531600
0.580754400 0.224280310 0.384951790
0.595255280 0.225892400 0.210799200
0.216505740 0.402524440 0.588397790
0.233319080 0.344980620 0.410821100
0.132958450 0.446597310 0.673111320
0.627582290 0.586347750 0.486603780
0.614806030 0.620857300 0.297648080
0.686901320 0.633971820 0.633161690
0.360018060 0.490282330 0.373226190
0.335441590 0.567748940 0.401260550
0.368441060 0.590098750 0.596500950
0.369704150 0.380686670 0.521230450
0.360369430 0.403609020 0.634231270
0.408755850 0.432655120 0.578004250
0.496126420 0.543220230 0.412254930
0.462481970 0.486257210 0.352485150
0.463804800 0.484908480 0.469780860
0.442528790 0.646590980 0.524391290
0.444323920 0.632603100 0.302666860
0.230373410 0.526929690 0.634952090
0.210642710 0.507844180 0.479262460
0.167596250 0.326560980 0.688417670
0.203518070 0.422597910 0.762145060
0.278013440 0.310874810 0.549336900
0.198973890 0.279156970 0.544754850
0.259763950 0.368945750 0.382895330
0.204828830 0.355624980 0.376840300
0.132779160 0.494195450 0.696849940
0.110286280 0.440614530 0.623318730
0.562129660 0.383756780 0.262652740
0.616862590 0.357139520 0.288986660
0.603887970 0.289218130 0.476215680
0.500756830 0.422762720 0.417040880
0.516569070 0.415083480 0.529204280
0.500935380 0.343430460 0.465258270
0.495372140 0.199191590 0.262456810
0.495417210 0.276435260 0.203697390
0.484266820 0.275151420 0.319868110
0.583561280 0.175935650 0.382715440
0.582080310 0.221887000 0.152041680
0.665147690 0.476647750 0.539951790
0.674841520 0.505023830 0.382586100
0.606576990 0.676202240 0.603274700
0.617731360 0.561190140 0.658280680
0.553892260 0.639303360 0.414896910
0.620657250 0.709032150 0.425345400
0.598481270 0.582475830 0.267632150
0.646358090 0.624409130 0.273432570
0.708285850 0.596670970 0.650883380
0.703860900 0.673091110 0.605787790
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)
0.36036598 0.53071877 0.42328620
0.37303353 0.42169573 0.56972181
0.46369829 0.51799355 0.41188684
0.58155913 0.35199546 0.30860489
0.51893336 0.39114474 0.46364350
0.50468305 0.25230888 0.26707487
0.34137848 0.49767438 0.53434395
0.41486275 0.57445601 0.41863839
0.23612155 0.48127798 0.55696836
0.18048498 0.39824105 0.68026179
0.23210133 0.33252822 0.52439708
0.57747933 0.38482610 0.42583007
0.56557752 0.26294732 0.29065856
0.64304729 0.50530331 0.45916132
0.63405949 0.61412802 0.59661642
0.60369616 0.64012928 0.40721239
0.34465748 0.55796539 0.60956983
0.28846408 0.47571035 0.52638002
0.41715958 0.61741591 0.51456102
0.41560366 0.62446473 0.33040326
0.60607491 0.33621993 0.49382390
0.59926301 0.46048466 0.43053160
0.58075440 0.22428031 0.38495179
0.59525528 0.22589240 0.21079920
0.21650574 0.40252444 0.58839779
0.23331908 0.34498062 0.41082110
0.13295845 0.44659731 0.67311132
0.62758229 0.58634775 0.48660378
0.61480603 0.62085730 0.29764808
0.68690132 0.63397182 0.63316169
0.36001806 0.49028233 0.37322619
0.33544159 0.56774894 0.40126055
0.36844106 0.59009875 0.59650095
0.36970415 0.38068667 0.52123045
0.36036943 0.40360902 0.63423127
0.40875585 0.43265512 0.57800425
0.49612642 0.54322023 0.41225493
0.46248197 0.48625721 0.35248515
0.46380480 0.48490848 0.46978086
0.44252879 0.64659098 0.52439129
0.44432392 0.63260310 0.30266686
0.23037341 0.52692969 0.63495209
0.21064271 0.50784418 0.47926246
0.16759625 0.32656098 0.68841767
0.20351807 0.42259791 0.76214506
0.27801344 0.31087481 0.54933690
0.19897389 0.27915697 0.54475485
0.25976395 0.36894575 0.38289533
0.20482883 0.35562498 0.37684030
0.13277916 0.49419545 0.69684994
0.11028628 0.44061453 0.62331873
0.56212966 0.38375678 0.26265274
0.61686259 0.35713952 0.28898666
0.60388797 0.28921813 0.47621568
0.50075683 0.42276272 0.41704088
0.51656907 0.41508348 0.52920428
0.50093538 0.34343046 0.46525827
0.49537214 0.19919159 0.26245681
0.49541721 0.27643526 0.20369739
0.48426682 0.27515142 0.31986811
0.58356128 0.17593565 0.38271544
0.58208031 0.22188700 0.15204168
0.66514769 0.47664775 0.53995179
0.67484152 0.50502383 0.38258610
0.60657699 0.67620224 0.60327470
0.61773136 0.56119014 0.65828068
0.55389226 0.63930336 0.41489691
0.62065725 0.70903215 0.42534540
0.59848127 0.58247583 0.26763215
0.64635809 0.62440913 0.27343257
0.70828585 0.59667097 0.65088338
0.70386090 0.67309111 0.60578779
position of ions in cartesian coordinates (Angst):
10.81097940 10.61437540 6.34929300
11.19100590 8.43391460 8.54582715
13.91094870 10.35987100 6.17830260
17.44677390 7.03990920 4.62907335
15.56800080 7.82289480 6.95465250
15.14049150 5.04617760 4.00612305
10.24135440 9.95348760 8.01515925
12.44588250 11.48912020 6.27957585
7.08364650 9.62555960 8.35452540
5.41454940 7.96482100 10.20392685
6.96303990 6.65056440 7.86595620
17.32437990 7.69652200 6.38745105
16.96732560 5.25894640 4.35987840
19.29141870 10.10606620 6.88741980
19.02178470 12.28256040 8.94924630
18.11088480 12.80258560 6.10818585
10.33972440 11.15930780 9.14354745
8.65392240 9.51420700 7.89570030
12.51478740 12.34831820 7.71841530
12.46810980 12.48929460 4.95604890
18.18224730 6.72439860 7.40735850
17.97789030 9.20969320 6.45797400
17.42263200 4.48560620 5.77427685
17.85765840 4.51784800 3.16198800
6.49517220 8.05048880 8.82596685
6.99957240 6.89961240 6.16231650
3.98875350 8.93194620 10.09666980
18.82746870 11.72695500 7.29905670
18.44418090 12.41714600 4.46472120
20.60703960 12.67943640 9.49742535
10.80054180 9.80564660 5.59839285
10.06324770 11.35497880 6.01890825
11.05323180 11.80197500 8.94751425
11.09112450 7.61373340 7.81845675
10.81108290 8.07218040 9.51346905
12.26267550 8.65310240 8.67006375
14.88379260 10.86440460 6.18382395
13.87445910 9.72514420 5.28727725
13.91414400 9.69816960 7.04671290
13.27586370 12.93181960 7.86586935
13.32971760 12.65206200 4.54000290
6.91120230 10.53859380 9.52428135
6.31928130 10.15688360 7.18893690
5.02788750 6.53121960 10.32626505
6.10554210 8.45195820 11.43217590
8.34040320 6.21749620 8.24005350
5.96921670 5.58313940 8.17132275
7.79291850 7.37891500 5.74342995
6.14486490 7.11249960 5.65260450
3.98337480 9.88390900 10.45274910
3.30858840 8.81229060 9.34978095
16.86388980 7.67513560 3.93979110
18.50587770 7.14279040 4.33479990
18.11663910 5.78436260 7.14323520
15.02270490 8.45525440 6.25561320
15.49707210 8.30166960 7.93806420
15.02806140 6.86860920 6.97887405
14.86116420 3.98383180 3.93685215
14.86251630 5.52870520 3.05546085
14.52800460 5.50302840 4.79802165
17.50683840 3.51871300 5.74073160
17.46240930 4.43774000 2.28062520
19.95443070 9.53295500 8.09927685
20.24524560 10.10047660 5.73879150
18.19730970 13.52404480 9.04912050
18.53194080 11.22380280 9.87421020
16.61676780 12.78606720 6.22345365
18.61971750 14.18064300 6.38018100
17.95443810 11.64951660 4.01448225
19.39074270 12.48818260 4.10148855
21.24857550 11.93341940 9.76325070
21.11582700 13.46182220 9.08681685
--------------------------------------------------------------------------------------------------------
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 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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 2412
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1508376E+04 (-0.4356939E+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 = 15514.75895653
-Hartree energ DENC = -21028.93120589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21307191
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00460695
eigenvalues EBANDS = -1047.51001722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.37615056 eV
energy without entropy = 1508.38075751 energy(sigma->0) = 1508.37768621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258992E+04 (-0.1184308E+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 = 15514.75895653
-Hartree energ DENC = -21028.93120589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21307191
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05039872
eigenvalues EBANDS = -2306.55743013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.38374333 eV
energy without entropy = 249.33334461 energy(sigma->0) = 249.36694375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6055957E+03 (-0.6016724E+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 = 15514.75895653
-Hartree energ DENC = -21028.93120589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21307191
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394461
eigenvalues EBANDS = -2912.13666862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.21194927 eV
energy without entropy = -356.24589388 energy(sigma->0) = -356.22326414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7688531E+02 (-0.7656504E+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 = 15514.75895653
-Hartree energ DENC = -21028.93120589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21307191
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040461
eigenvalues EBANDS = -2989.01843691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.09725757 eV
energy without entropy = -433.12766218 energy(sigma->0) = -433.10739244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1803500E+01 (-0.1800509E+01)
number of electron 184.0000025 magnetization
augmentation part 8.2898061 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01
rms(prec ) = 0.44312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21028.93120589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21307191
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058702
eigenvalues EBANDS = -2990.82211948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90075772 eV
energy without entropy = -434.93134475 energy(sigma->0) = -434.91095340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4609629E+02 (-0.1491928E+02)
number of electron 184.0000017 magnetization
augmentation part 6.4048019 magnetization
Broyden mixing:
rms(total) = 0.20873E+01 rms(broyden)= 0.20865E+01
rms(prec ) = 0.21254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21455.17185048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52214631
PAW double counting = 10150.59587042 -10005.11634873
entropy T*S EENTRO = 0.04109796
eigenvalues EBANDS = -2538.67604627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80446867 eV
energy without entropy = -388.84556663 energy(sigma->0) = -388.81816799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3533908E+01 (-0.1274430E+01)
number of electron 184.0000016 magnetization
augmentation part 6.1063308 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
1.2932 1.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21596.72174692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.79832799
PAW double counting = 15104.96069075 -14960.22155584
entropy T*S EENTRO = 0.04146772
eigenvalues EBANDS = -2401.12840607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27056026 eV
energy without entropy = -385.31202798 energy(sigma->0) = -385.28438283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1421979E+01 (-0.2476533E+00)
number of electron 184.0000015 magnetization
augmentation part 6.2039118 magnetization
Broyden mixing:
rms(total) = 0.42881E+00 rms(broyden)= 0.42874E+00
rms(prec ) = 0.44725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2644 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21667.13605656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.75856264
PAW double counting = 17357.94294210 -17213.41598971
entropy T*S EENTRO = 0.02668883
eigenvalues EBANDS = -2333.02539075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84858133 eV
energy without entropy = -383.87527016 energy(sigma->0) = -383.85747760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5378354E+00 (-0.9285553E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1740130 magnetization
Broyden mixing:
rms(total) = 0.11036E+00 rms(broyden)= 0.11019E+00
rms(prec ) = 0.12988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.3014 1.1286 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21747.37439362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89886615
PAW double counting = 19026.81718951 -18882.59459700
entropy T*S EENTRO = 0.02049647
eigenvalues EBANDS = -2256.07896952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31074589 eV
energy without entropy = -383.33124237 energy(sigma->0) = -383.31757805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6884274E-01 (-0.1879123E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1642211 magnetization
Broyden mixing:
rms(total) = 0.83638E-01 rms(broyden)= 0.83435E-01
rms(prec ) = 0.99239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.2534 1.3644 1.0278 1.0278 0.5882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21765.66550000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43304709
PAW double counting = 19112.19300519 -18967.93831412
entropy T*S EENTRO = 0.04076397
eigenvalues EBANDS = -2238.30556742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24190316 eV
energy without entropy = -383.28266713 energy(sigma->0) = -383.25549115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2202191E-01 (-0.5774625E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1603628 magnetization
Broyden mixing:
rms(total) = 0.64589E-01 rms(broyden)= 0.64416E-01
rms(prec ) = 0.80621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.0446 2.0446 1.1493 1.1493 0.9257 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21777.50344278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66130026
PAW double counting = 19101.34537781 -18957.04278618
entropy T*S EENTRO = 0.03905936
eigenvalues EBANDS = -2226.72005184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21988125 eV
energy without entropy = -383.25894061 energy(sigma->0) = -383.23290104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1409052E-01 (-0.2131846E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1610476 magnetization
Broyden mixing:
rms(total) = 0.42983E-01 rms(broyden)= 0.42842E-01
rms(prec ) = 0.54549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.2265 2.2265 1.1935 1.1935 1.0446 0.7177 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21795.29541302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98286520
PAW double counting = 19083.82010783 -18939.45001695
entropy T*S EENTRO = 0.03501092
eigenvalues EBANDS = -2209.29900683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20579073 eV
energy without entropy = -383.24080164 energy(sigma->0) = -383.21746103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5948789E-02 (-0.1962989E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1592317 magnetization
Broyden mixing:
rms(total) = 0.39107E-01 rms(broyden)= 0.39059E-01
rms(prec ) = 0.48213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.5883 2.5883 1.0799 1.0799 0.9623 0.9623 0.6252 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21807.42405830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21567590
PAW double counting = 19086.90268231 -18942.51042425
entropy T*S EENTRO = 0.03649100
eigenvalues EBANDS = -2197.42087071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19984194 eV
energy without entropy = -383.23633293 energy(sigma->0) = -383.21200560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8047984E-03 (-0.4661974E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1568273 magnetization
Broyden mixing:
rms(total) = 0.41842E-01 rms(broyden)= 0.41700E-01
rms(prec ) = 0.48653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.9056 2.6618 1.1064 1.1064 1.0848 1.0848 0.9306 0.4286 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21818.24385860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37151194
PAW double counting = 19061.04776719 -18916.63112334
entropy T*S EENTRO = 0.03601660
eigenvalues EBANDS = -2186.78162265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20064674 eV
energy without entropy = -383.23666333 energy(sigma->0) = -383.21265227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2019964E-02 (-0.2306532E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1544992 magnetization
Broyden mixing:
rms(total) = 0.24376E-01 rms(broyden)= 0.24301E-01
rms(prec ) = 0.30422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
3.0150 2.5721 1.1658 1.1658 1.0249 1.0249 0.9487 0.9487 0.3979 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21826.72108675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48163299
PAW double counting = 19046.83740816 -18902.40903587
entropy T*S EENTRO = 0.04001267
eigenvalues EBANDS = -2178.43226002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20266670 eV
energy without entropy = -383.24267937 energy(sigma->0) = -383.21600426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4308969E-02 (-0.3366311E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1553441 magnetization
Broyden mixing:
rms(total) = 0.19926E-01 rms(broyden)= 0.19924E-01
rms(prec ) = 0.25709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
3.1251 2.5313 1.2287 1.2287 1.1139 1.1139 0.9872 0.8933 0.8933 0.3926
0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21830.01632183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50816543
PAW double counting = 19044.64112949 -18900.21184695
entropy T*S EENTRO = 0.04035616
eigenvalues EBANDS = -2175.16912009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20697567 eV
energy without entropy = -383.24733183 energy(sigma->0) = -383.22042772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6905146E-02 (-0.5578966E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1553912 magnetization
Broyden mixing:
rms(total) = 0.18751E-01 rms(broyden)= 0.18607E-01
rms(prec ) = 0.22189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
3.5060 2.5221 1.3717 1.3717 1.0400 1.0400 1.1072 1.1072 0.9211 0.7219
0.3943 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21833.76496238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53284930
PAW double counting = 19045.37916602 -18900.94697931
entropy T*S EENTRO = 0.03796956
eigenvalues EBANDS = -2171.45258613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21388082 eV
energy without entropy = -383.25185037 energy(sigma->0) = -383.22653734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7315279E-02 (-0.2197865E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1547488 magnetization
Broyden mixing:
rms(total) = 0.81514E-02 rms(broyden)= 0.81209E-02
rms(prec ) = 0.11087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
4.1572 2.5004 1.7008 1.7008 1.0117 1.0117 1.1337 1.1337 1.0177 0.7851
0.7851 0.3945 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21838.60128431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56958455
PAW double counting = 19038.31121163 -18893.87470243
entropy T*S EENTRO = 0.03893633
eigenvalues EBANDS = -2166.66560399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22119610 eV
energy without entropy = -383.26013243 energy(sigma->0) = -383.23417487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1053317E-01 (-0.1432927E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1542725 magnetization
Broyden mixing:
rms(total) = 0.21221E-01 rms(broyden)= 0.21168E-01
rms(prec ) = 0.24190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
4.5792 2.4831 2.1609 1.2811 1.2811 1.0038 1.0038 1.1306 1.0669 0.9400
0.8664 0.6418 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21843.66723288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59848172
PAW double counting = 19035.06491960 -18890.62791328
entropy T*S EENTRO = 0.03783221
eigenvalues EBANDS = -2161.63847875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23172926 eV
energy without entropy = -383.26956147 energy(sigma->0) = -383.24434000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3254871E-02 (-0.7380908E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1544608 magnetization
Broyden mixing:
rms(total) = 0.63719E-02 rms(broyden)= 0.62602E-02
rms(prec ) = 0.74076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
5.0342 2.4307 2.4307 1.3928 1.3928 1.0667 1.0667 1.1193 1.1193 0.9972
0.8286 0.8286 0.5932 0.3955 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21845.34285645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60593166
PAW double counting = 19032.31985358 -18887.88370468
entropy T*S EENTRO = 0.03883908
eigenvalues EBANDS = -2159.97370945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23498413 eV
energy without entropy = -383.27382321 energy(sigma->0) = -383.24793049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5633340E-02 (-0.5534071E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1543002 magnetization
Broyden mixing:
rms(total) = 0.29189E-02 rms(broyden)= 0.28782E-02
rms(prec ) = 0.38072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
6.2135 2.7089 2.4652 1.3922 1.3922 1.3593 1.3593 1.1620 1.0156 1.0156
0.9290 0.9290 0.6723 0.6723 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21846.86587302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60830508
PAW double counting = 19033.72944046 -18889.29338724
entropy T*S EENTRO = 0.03897777
eigenvalues EBANDS = -2158.45874264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24061747 eV
energy without entropy = -383.27959524 energy(sigma->0) = -383.25361006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4929243E-02 (-0.3160999E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1543798 magnetization
Broyden mixing:
rms(total) = 0.23360E-02 rms(broyden)= 0.23276E-02
rms(prec ) = 0.28105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
6.8996 3.0459 2.3864 1.6004 1.6004 1.2593 1.2593 1.3001 1.0806 1.0806
0.9307 0.9307 0.8975 0.6760 0.6760 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.05672748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60395175
PAW double counting = 19035.05251627 -18890.61516639
entropy T*S EENTRO = 0.03879762
eigenvalues EBANDS = -2157.26958060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24554672 eV
energy without entropy = -383.28434434 energy(sigma->0) = -383.25847926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2683642E-02 (-0.1394508E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1543362 magnetization
Broyden mixing:
rms(total) = 0.11051E-02 rms(broyden)= 0.11027E-02
rms(prec ) = 0.14728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
7.3620 3.5765 2.2702 2.0580 1.3732 1.3732 1.2328 1.2328 1.1242 1.1242
1.0725 1.0725 0.9022 0.9022 0.6766 0.6766 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.43188395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59934660
PAW double counting = 19036.02548576 -18891.58810553
entropy T*S EENTRO = 0.03890373
eigenvalues EBANDS = -2156.89263909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24823036 eV
energy without entropy = -383.28713409 energy(sigma->0) = -383.26119827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1999292E-02 (-0.1174581E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1542228 magnetization
Broyden mixing:
rms(total) = 0.27003E-02 rms(broyden)= 0.26946E-02
rms(prec ) = 0.30501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
7.6684 3.9522 2.2576 2.2576 1.4849 1.4849 1.1996 1.1996 1.2514 1.2514
1.0547 1.0547 0.9026 0.9026 0.7681 0.7681 0.6513 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.59077738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59567564
PAW double counting = 19037.51973069 -18893.08237758
entropy T*S EENTRO = 0.03906493
eigenvalues EBANDS = -2156.73220808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25022965 eV
energy without entropy = -383.28929458 energy(sigma->0) = -383.26325129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8373360E-03 (-0.3934894E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1541843 magnetization
Broyden mixing:
rms(total) = 0.11249E-02 rms(broyden)= 0.10982E-02
rms(prec ) = 0.13057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6830
8.2233 4.3750 2.5180 2.5180 1.4426 1.4426 1.2556 1.2556 1.4073 1.4073
1.0140 1.0140 0.8965 0.8965 0.9557 0.7976 0.7976 0.6518 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.61855973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59340067
PAW double counting = 19038.20600530 -18893.76841335
entropy T*S EENTRO = 0.03878416
eigenvalues EBANDS = -2156.70294616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25106699 eV
energy without entropy = -383.28985115 energy(sigma->0) = -383.26399504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4680301E-03 (-0.3787533E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1543058 magnetization
Broyden mixing:
rms(total) = 0.11441E-02 rms(broyden)= 0.11434E-02
rms(prec ) = 0.12645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
8.2210 4.4484 2.5127 2.5127 1.4594 1.4594 1.3690 1.3690 1.1722 1.1722
1.0813 1.0128 1.0128 0.8515 0.8515 0.8651 0.8651 0.3954 0.3954 0.6781
0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.62660379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59200898
PAW double counting = 19037.74080907 -18893.30293281
entropy T*S EENTRO = 0.03880186
eigenvalues EBANDS = -2156.69428045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25153502 eV
energy without entropy = -383.29033688 energy(sigma->0) = -383.26446897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6187343E-04 (-0.2713169E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1542756 magnetization
Broyden mixing:
rms(total) = 0.49956E-03 rms(broyden)= 0.49450E-03
rms(prec ) = 0.54944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.5163 5.0251 2.7013 2.7013 1.4393 1.4393 1.6760 1.6760 1.1459 1.1459
0.9726 0.9726 1.0833 1.0833 1.0482 0.8856 0.8856 0.3954 0.3954 0.8019
0.7322 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.63811375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59252970
PAW double counting = 19037.59673225 -18893.15905246
entropy T*S EENTRO = 0.03887616
eigenvalues EBANDS = -2156.68323091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25159689 eV
energy without entropy = -383.29047305 energy(sigma->0) = -383.26455561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1974999E-03 (-0.1421504E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1541688 magnetization
Broyden mixing:
rms(total) = 0.38295E-03 rms(broyden)= 0.38215E-03
rms(prec ) = 0.43507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.5729 5.1920 2.7903 2.6211 1.7600 1.7600 1.4531 1.4531 1.1045 1.1045
1.1491 1.1491 0.9642 0.9642 1.0348 0.8394 0.8394 0.8458 0.8458 0.3954
0.3954 0.6947 0.6721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.64312341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59256895
PAW double counting = 19037.17580474 -18892.73827256
entropy T*S EENTRO = 0.03885634
eigenvalues EBANDS = -2156.67829057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25179439 eV
energy without entropy = -383.29065073 energy(sigma->0) = -383.26474650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4420824E-04 (-0.2298162E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1541843 magnetization
Broyden mixing:
rms(total) = 0.26870E-03 rms(broyden)= 0.26778E-03
rms(prec ) = 0.29516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.6599 5.4926 3.0655 2.5840 1.8384 1.8384 1.3961 1.3961 1.4140 1.0363
1.0363 1.0749 1.0749 1.1010 1.1010 0.8600 0.8600 0.9376 0.9376 0.3954
0.3954 0.8333 0.7151 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.64139459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59245819
PAW double counting = 19037.11806069 -18892.68047239
entropy T*S EENTRO = 0.03887992
eigenvalues EBANDS = -2156.68003252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25183860 eV
energy without entropy = -383.29071852 energy(sigma->0) = -383.26479857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5500429E-04 (-0.2174193E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1542083 magnetization
Broyden mixing:
rms(total) = 0.20115E-03 rms(broyden)= 0.20067E-03
rms(prec ) = 0.23021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
8.7527 5.6808 3.2391 2.3434 2.1910 1.4149 1.4149 1.5719 1.5719 1.0765
1.0765 1.1119 1.1119 1.0888 1.0888 0.8406 0.8406 0.9466 0.9466 0.9044
0.9044 0.3954 0.3954 0.7133 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.63604394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59236825
PAW double counting = 19037.02105246 -18892.58345273
entropy T*S EENTRO = 0.03888508
eigenvalues EBANDS = -2156.68536485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25189360 eV
energy without entropy = -383.29077868 energy(sigma->0) = -383.26485530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1824802E-04 (-0.1146944E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1542130 magnetization
Broyden mixing:
rms(total) = 0.12383E-03 rms(broyden)= 0.12275E-03
rms(prec ) = 0.13800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
8.7951 5.7643 3.2075 2.3599 2.3036 2.3036 1.4093 1.4093 1.0489 1.0489
1.2888 1.2888 1.1236 1.1236 1.0413 1.0413 1.0019 1.0019 0.8873 0.8873
0.3954 0.3954 0.8721 0.8721 0.7120 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.63676477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59240659
PAW double counting = 19037.07982397 -18892.64222852
entropy T*S EENTRO = 0.03886585
eigenvalues EBANDS = -2156.68467709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25191185 eV
energy without entropy = -383.29077770 energy(sigma->0) = -383.26486713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1962859E-04 (-0.6248575E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1542227 magnetization
Broyden mixing:
rms(total) = 0.12078E-03 rms(broyden)= 0.12069E-03
rms(prec ) = 0.13242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
8.9234 6.2688 4.1762 2.5693 2.5693 1.3867 1.3867 1.6735 1.0856 1.0856
1.4134 1.4134 1.2936 1.2936 1.0387 1.0387 0.3954 0.3954 0.8589 0.8589
1.0887 0.9636 0.9636 0.8588 0.8588 0.7080 0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.63314111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59228971
PAW double counting = 19037.10234054 -18892.66471553
entropy T*S EENTRO = 0.03886398
eigenvalues EBANDS = -2156.68823119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25193148 eV
energy without entropy = -383.29079546 energy(sigma->0) = -383.26488614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1049622E-04 (-0.4862850E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1542248 magnetization
Broyden mixing:
rms(total) = 0.49479E-04 rms(broyden)= 0.49199E-04
rms(prec ) = 0.53859E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
8.9449 6.4118 4.3319 2.7314 2.4681 1.9495 1.9495 1.4015 1.4015 1.0844
1.0844 1.2604 1.2604 1.1625 1.1227 1.1227 0.9521 0.9521 0.8916 0.8916
0.9583 0.9583 0.3954 0.3954 0.8611 0.8611 0.7127 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.63272439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59231984
PAW double counting = 19037.03168660 -18892.59406649
entropy T*S EENTRO = 0.03886939
eigenvalues EBANDS = -2156.68868906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25194198 eV
energy without entropy = -383.29081137 energy(sigma->0) = -383.26489844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4199786E-05 (-0.3045848E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1542248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.75895653
-Hartree energ DENC = -21848.63328674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59239448
PAW double counting = 19037.05324527 -18892.61565148
entropy T*S EENTRO = 0.03887286
eigenvalues EBANDS = -2156.68818268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25194618 eV
energy without entropy = -383.29081903 energy(sigma->0) = -383.26490380
--------------------------------------------------------------------------------------------------------
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 -57.6222 2 -57.5431 3 -57.8137 4 -57.7194 5 -57.4668
6 -58.0429 7 -93.1896 8 -93.4102 9 -93.2914 10 -93.0064
11 -92.9599 12 -93.1978 13 -93.6094 14 -93.3281 15 -93.0300
16 -93.2288 17 -79.4862 18 -79.9212 19 -80.4212 20 -80.1397
21 -79.5343 22 -79.9765 23 -80.5153 24 -80.2995 25 -72.1702
26 -72.3530 27 -72.4962 28 -72.1855 29 -72.7074 30 -72.3795
31 -41.7361 32 -41.6745 33 -43.5404 34 -41.3545 35 -41.2985
36 -41.3794 37 -41.7583 38 -41.8522 39 -41.7513 40 -44.7627
41 -44.5631 42 -40.0518 43 -39.9529 44 -40.0131 45 -40.0064
46 -39.9197 47 -39.9972 48 -43.0688 49 -43.0793 50 -43.1925
51 -43.2029 52 -41.8594 53 -41.7607 54 -43.6397 55 -41.5258
56 -41.4425 57 -41.4636 58 -41.8244 59 -41.8803 60 -41.8148
61 -44.8219 62 -44.7323 63 -40.0673 64 -40.0530 65 -40.1066
66 -40.0706 67 -40.1877 68 -40.1907 69 -43.4233 70 -43.3934
71 -43.0887 72 -43.0994
E-fermi : -5.3441 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -24.9336 2.00000
3 -24.5158 2.00000
4 -24.4241 2.00000
5 -24.2931 2.00000
6 -24.2162 2.00000
7 -23.7655 2.00000
8 -23.6921 2.00000
9 -20.8952 2.00000
10 -20.6791 2.00000
11 -20.5399 2.00000
12 -20.4954 2.00000
13 -19.8280 2.00000
14 -19.7287 2.00000
15 -17.4345 2.00000
16 -17.3010 2.00000
17 -16.9374 2.00000
18 -16.7390 2.00000
19 -16.4540 2.00000
20 -16.3195 2.00000
21 -13.7630 2.00000
22 -13.7386 2.00000
23 -13.4796 2.00000
24 -13.3316 2.00000
25 -13.0522 2.00000
26 -12.9720 2.00000
27 -12.5510 2.00000
28 -12.4239 2.00000
29 -12.4167 2.00000
30 -12.3379 2.00000
31 -11.8366 2.00000
32 -11.7922 2.00000
33 -11.7639 2.00000
34 -11.6087 2.00000
35 -11.5086 2.00000
36 -11.4783 2.00000
37 -10.7558 2.00000
38 -10.6494 2.00000
39 -10.3678 2.00000
40 -10.3346 2.00000
41 -10.1150 2.00000
42 -10.0407 2.00000
43 -9.9012 2.00000
44 -9.8556 2.00000
45 -9.8233 2.00000
46 -9.8048 2.00000
47 -9.7449 2.00000
48 -9.6750 2.00000
49 -9.5409 2.00000
50 -9.5114 2.00000
51 -9.4236 2.00000
52 -9.3720 2.00000
53 -9.2487 2.00000
54 -9.1927 2.00000
55 -9.1323 2.00000
56 -9.0954 2.00000
57 -8.8631 2.00000
58 -8.8186 2.00000
59 -8.7860 2.00000
60 -8.6693 2.00000
61 -8.6423 2.00000
62 -8.4716 2.00000
63 -8.3513 2.00000
64 -8.2673 2.00000
65 -8.2476 2.00000
66 -8.1599 2.00000
67 -8.0607 2.00000
68 -7.9962 2.00000
69 -7.8610 2.00000
70 -7.8021 2.00000
71 -7.7585 2.00000
72 -7.5683 2.00000
73 -7.4979 2.00000
74 -7.4113 2.00000
75 -7.3393 2.00000
76 -7.2587 2.00000
77 -7.2233 2.00000
78 -7.1833 2.00000
79 -7.0837 2.00000
80 -7.0253 2.00000
81 -6.8811 2.00000
82 -6.8347 2.00000
83 -6.7393 2.00000
84 -6.5684 2.00000
85 -6.3007 2.00000
86 -6.2599 2.00000
87 -6.0528 2.00001
88 -5.9946 2.00004
89 -5.8742 2.00115
90 -5.5706 2.06795
91 -5.5299 2.03216
92 -5.4783 1.89868
93 -0.9597 -0.00000
94 -0.7030 -0.00000
95 -0.5911 -0.00000
96 -0.4711 -0.00000
97 -0.2999 -0.00000
98 -0.2782 -0.00000
99 -0.1146 -0.00000
100 -0.0238 -0.00000
101 0.0378 0.00000
102 0.1733 0.00000
103 0.2069 0.00000
104 0.2383 0.00000
105 0.2887 0.00000
106 0.3425 0.00000
107 0.4062 0.00000
108 0.4228 0.00000
109 0.4840 0.00000
110 0.5137 0.00000
111 0.5337 0.00000
112 0.5724 0.00000
113 0.6230 0.00000
114 0.6673 0.00000
115 0.7060 0.00000
116 0.7216 0.00000
117 0.7482 0.00000
118 0.7736 0.00000
119 0.8190 0.00000
120 0.8517 0.00000
121 0.8664 0.00000
122 0.8852 0.00000
123 0.9083 0.00000
124 0.9325 0.00000
125 0.9843 0.00000
126 1.0240 0.00000
127 1.0566 0.00000
128 1.0743 0.00000
129 1.0926 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.009
0.011 0.014 0.004 8.441 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.294 -3.096 0.027 -0.194 -0.114 0.004 -0.030 -0.018
-3.096 1.340 -0.019 0.157 0.084 -0.002 0.017 0.010
0.027 -0.019 1.594 -0.006 0.004 0.137 0.005 -0.006
-0.194 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.114 0.084 0.004 -0.006 1.599 -0.006 0.002 0.129
0.004 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -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 3085.11936 5748.62704 6681.00020 1177.93075 1095.78651 -991.23985
Hartree 5145.90221 7779.08101 8923.64492 954.70640 930.67763 -944.66916
E(xc) -724.47375 -723.96457 -724.57167 0.62351 0.40316 0.02477
Local -10211.21619-15490.90534-17609.15275 -2089.93771 -2012.56013 1948.37672
n-local -63.57078 -63.95028 -66.01369 0.72927 0.57755 0.82963
augment 10.04077 9.34469 11.83771 -2.19041 -0.59340 -0.49713
Kinetic 2736.31950 2720.73761 2759.96148 -43.84267 -14.46216 -12.38949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1161463 -8.2670962 -10.5310614 -1.9808707 -0.1708257 0.4354847
in kB -1.6228537 -1.4717060 -1.8747364 -0.3526340 -0.0304103 0.0775249
external PRESSURE = -1.6564320 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
-----------------------------------------------------------------------------------------------
0.982E+02 -.165E+02 0.115E+03 -.968E+02 0.161E+02 -.112E+03 -.141E+01 0.346E+00 -.344E+01 -.148E-03 -.664E-04 0.419E-04
-.186E+02 0.129E+03 -.823E+02 0.168E+02 -.126E+03 0.815E+02 0.174E+01 -.246E+01 0.774E+00 -.209E-03 -.530E-04 0.211E-04
-.278E+02 -.580E+01 0.486E+02 0.254E+02 0.796E+01 -.482E+02 0.231E+01 -.202E+01 -.317E+00 -.197E-03 -.171E-04 -.574E-05
-.729E+02 -.486E+01 0.128E+03 0.718E+02 0.335E+01 -.124E+03 0.123E+01 0.150E+01 -.330E+01 -.100E-03 -.559E-04 -.261E-04
0.620E+02 0.625E+02 -.743E+02 -.590E+02 -.627E+02 0.736E+02 -.313E+01 0.199E+00 0.608E+00 -.186E-03 -.827E-04 0.346E-04
0.114E+03 0.959E+02 0.772E+02 -.111E+03 -.957E+02 -.764E+02 -.294E+01 -.196E+00 -.842E+00 -.790E-04 0.183E-04 0.486E-04
0.185E+02 0.218E+02 -.474E+01 -.149E+02 -.220E+02 0.473E+01 -.360E+01 0.147E+00 0.407E-01 -.444E-03 -.178E-03 -.831E-06
0.229E+02 -.354E+02 0.579E+02 -.214E+02 0.316E+02 -.590E+02 -.137E+01 0.379E+01 0.104E+01 -.147E-03 -.753E-04 0.119E-04
0.179E+03 -.127E+03 -.131E+02 -.181E+03 0.129E+03 0.137E+02 0.231E+01 -.208E+01 -.587E+00 0.118E-04 -.449E-03 0.412E-04
0.948E+02 0.765E+02 -.135E+03 -.952E+02 -.774E+02 0.137E+03 0.379E+00 0.899E+00 -.223E+01 0.129E-03 0.146E-03 -.359E-03
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-.171E+02 0.400E+02 0.947E+01 0.143E+02 -.429E+02 -.910E+01 0.281E+01 0.276E+01 -.291E+00 -.684E-04 -.107E-05 0.429E-04
0.786E+01 0.564E+02 0.799E+02 -.103E+02 -.545E+02 -.809E+02 0.246E+01 -.196E+01 0.921E+00 -.113E-03 0.379E-04 0.636E-04
-.238E+03 0.985E+01 -.186E+02 0.241E+03 -.985E+01 0.195E+02 -.338E+01 -.131E-01 -.886E+00 -.183E-03 -.371E-03 -.202E-03
-.188E+02 -.791E+02 -.135E+03 0.179E+02 0.795E+02 0.137E+03 0.941E+00 -.385E+00 -.215E+01 -.727E-03 -.147E-03 -.147E-03
-.141E+02 -.183E+03 0.181E+02 0.133E+02 0.185E+03 -.190E+02 0.794E+00 -.164E+01 0.109E+01 -.219E-03 0.108E-03 -.147E-03
0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.147E+01 -.286E+02 -.221E-03 -.140E-03 -.714E-05
0.153E+03 -.267E+01 0.461E+02 -.152E+03 -.726E+01 -.571E+02 -.101E+01 0.994E+01 0.110E+02 -.437E-03 -.406E-03 0.702E-04
0.333E+01 -.258E+03 -.168E+03 -.321E+02 0.249E+03 0.186E+03 0.287E+02 0.827E+01 -.179E+02 -.180E-03 -.345E-04 -.913E-05
0.956E+02 -.241E+03 0.246E+03 -.131E+03 0.253E+03 -.255E+03 0.353E+02 -.118E+02 0.820E+01 -.147E-03 -.111E-03 0.525E-04
-.239E+03 0.148E+03 -.256E+03 0.258E+03 -.131E+03 0.285E+03 -.181E+02 -.171E+02 -.294E+02 -.109E-03 -.181E-03 0.149E-03
-.110E+03 -.600E+02 0.231E+02 0.976E+02 0.712E+02 -.294E+02 0.127E+02 -.112E+02 0.632E+01 -.261E-03 -.295E-03 -.128E-03
-.102E+03 0.262E+03 -.138E+03 0.107E+03 -.237E+03 0.163E+03 -.459E+01 -.245E+02 -.251E+02 -.147E-03 -.344E-04 0.598E-04
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.105E+02 -.143E+02 -.185E-03 0.256E-04 0.378E-04
0.133E+03 0.643E+02 -.548E+02 -.133E+03 -.659E+02 0.554E+02 -.264E+00 0.157E+01 -.608E+00 -.227E-03 -.384E-05 -.122E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.237E+01 0.152E+02 -.262E+01 -.515E-04 0.115E-03 0.361E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.323E+00 0.961E+01 -.931E+01 0.374E-03 -.124E-03 -.173E-03
-.117E+03 -.102E+03 -.414E+02 0.117E+03 0.103E+03 0.414E+02 -.665E+00 -.806E+00 -.261E+00 -.380E-03 -.158E-03 -.327E-03
-.871E+02 -.135E+03 0.179E+03 0.793E+02 0.148E+03 -.179E+03 0.779E+01 -.134E+02 -.257E+00 -.118E-03 0.678E-05 -.234E-03
-.177E+03 -.952E+02 -.126E+03 0.167E+03 0.991E+02 0.137E+03 0.102E+02 -.389E+01 -.110E+02 0.656E-04 -.975E-04 -.262E-03
0.223E+02 0.432E+02 0.690E+02 -.224E+02 -.470E+02 -.726E+02 0.106E+00 0.384E+01 0.360E+01 -.380E-04 -.150E-04 0.750E-05
0.674E+02 -.540E+02 0.447E+02 -.711E+02 0.575E+02 -.464E+02 0.361E+01 -.353E+01 0.163E+01 -.290E-04 -.243E-04 0.139E-04
-.374E+02 -.852E+02 -.295E+02 0.432E+02 0.906E+02 0.281E+02 -.580E+01 -.539E+01 0.144E+01 -.204E-04 -.817E-05 -.181E-06
0.440E+01 0.729E+02 0.258E+02 -.488E+01 -.769E+02 -.293E+02 0.484E+00 0.404E+01 0.350E+01 -.565E-04 -.681E-05 0.119E-04
0.136E+02 0.445E+02 -.729E+02 -.154E+02 -.463E+02 0.776E+02 0.184E+01 0.179E+01 -.474E+01 -.548E-04 -.138E-04 0.517E-05
-.505E+02 0.162E+02 -.327E+02 0.557E+02 -.152E+02 0.334E+02 -.521E+01 -.102E+01 -.653E+00 -.400E-04 -.126E-04 0.122E-04
-.486E+02 -.363E+02 0.783E+01 0.536E+02 0.390E+02 -.779E+01 -.488E+01 -.244E+01 -.605E-01 -.611E-04 -.954E-05 -.745E-05
0.551E+01 0.313E+02 0.677E+02 -.578E+01 -.345E+02 -.723E+02 0.167E+00 0.315E+01 0.443E+01 -.453E-04 -.520E-05 -.667E-05
-.129E+01 0.296E+02 -.452E+02 0.124E+01 -.330E+02 0.498E+02 -.838E-01 0.338E+01 -.442E+01 -.495E-04 -.965E-05 0.550E-05
-.706E+02 -.924E+02 -.366E+02 0.770E+02 0.975E+02 0.381E+02 -.641E+01 -.506E+01 -.146E+01 -.112E-04 0.162E-04 0.770E-05
-.710E+02 -.485E+02 0.715E+02 0.782E+02 0.500E+02 -.752E+02 -.722E+01 -.153E+01 0.373E+01 0.932E-06 -.121E-04 -.844E-05
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.310E+00 -.192E+01 -.241E+01 -.265E-04 -.915E-04 -.244E-04
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.159E+01 -.110E+01 0.242E+01 0.343E-05 -.858E-04 0.570E-04
0.331E+02 0.508E+02 -.234E+02 -.339E+02 -.538E+02 0.236E+02 0.821E+00 0.299E+01 -.285E+00 0.551E-04 0.936E-04 -.597E-04
0.305E+01 -.321E+01 -.555E+02 -.160E+01 0.420E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 -.126E-04 -.974E-05 -.985E-04
-.175E+02 0.498E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.907E+00 -.782E+00 -.777E-04 0.613E-04 -.296E-05
0.403E+02 0.566E+02 -.515E+01 -.424E+02 -.589E+02 0.578E+01 0.205E+01 0.225E+01 -.631E+00 0.388E-04 0.109E-03 0.546E-05
-.340E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.457E-04 0.285E-05 0.747E-04
0.843E+02 0.143E+01 0.623E+02 -.903E+02 -.289E-01 -.659E+02 0.602E+01 -.140E+01 0.364E+01 0.281E-04 0.170E-04 0.804E-04
0.343E+02 -.776E+02 -.371E+02 -.344E+02 0.844E+02 0.397E+02 0.678E-01 -.673E+01 -.262E+01 0.501E-04 -.125E-03 -.691E-04
0.842E+02 0.424E+01 0.468E+02 -.891E+02 -.512E+01 -.520E+02 0.486E+01 0.891E+00 0.523E+01 0.132E-03 0.264E-05 0.510E-04
0.172E+02 -.341E+02 0.691E+02 -.199E+02 0.371E+02 -.723E+02 0.273E+01 -.305E+01 0.329E+01 -.321E-04 -.599E-05 -.925E-05
-.845E+02 -.444E+01 0.445E+02 0.896E+02 0.494E+01 -.460E+02 -.507E+01 -.516E+00 0.143E+01 -.209E-04 -.127E-04 -.312E-05
-.319E+02 0.102E+03 -.194E+02 0.315E+02 -.110E+03 0.174E+02 0.417E+00 0.782E+01 0.202E+01 -.160E-04 0.907E-05 0.309E-04
0.324E+02 -.101E+02 0.324E+02 -.352E+02 0.133E+02 -.361E+02 0.282E+01 -.325E+01 0.353E+01 -.417E-04 -.195E-04 0.650E-05
0.945E+01 -.865E+01 -.762E+02 -.976E+01 0.110E+02 0.812E+02 0.349E+00 -.237E+01 -.488E+01 -.479E-04 -.286E-04 0.105E-04
0.431E+02 0.647E+02 -.199E+02 -.457E+02 -.696E+02 0.202E+02 0.272E+01 0.466E+01 -.145E+00 -.358E-04 -.109E-04 0.147E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.337E+00 -.258E-04 -.231E-04 0.105E-04
0.354E+02 -.639E+01 0.690E+02 -.368E+02 0.872E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.335E-04 0.266E-04 -.282E-04
0.569E+02 0.541E+01 -.224E+02 -.599E+02 -.320E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 -.475E-04 0.208E-04 0.420E-04
-.228E+02 0.128E+03 -.135E+02 0.236E+02 -.136E+03 0.134E+02 -.807E+00 0.824E+01 0.877E-01 -.174E-04 -.285E-04 0.152E-04
0.153E+02 0.307E+02 0.111E+03 -.184E+02 -.315E+02 -.119E+03 0.317E+01 0.809E+00 0.763E+01 -.558E-04 -.244E-05 -.670E-04
-.581E+02 0.210E+02 -.400E+02 0.595E+02 -.223E+02 0.424E+02 -.136E+01 0.124E+01 -.248E+01 -.414E-05 -.106E-03 -.136E-04
-.706E+02 0.153E+01 0.335E+02 0.726E+02 -.155E+01 -.359E+02 -.198E+01 0.155E-01 0.236E+01 0.142E-04 -.436E-04 -.498E-04
0.111E+02 -.524E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.168E+01 -.255E+01 -.275E+00 -.144E-03 0.603E-04 -.136E-04
0.460E+00 0.133E+02 -.525E+02 -.150E+01 -.155E+02 0.544E+02 0.103E+01 0.219E+01 -.195E+01 -.127E-03 -.907E-04 0.382E-04
0.251E+02 -.371E+02 0.156E+01 -.280E+02 0.371E+02 -.133E+01 0.298E+01 0.637E-02 -.240E+00 -.818E-04 0.164E-04 -.244E-04
-.230E+02 -.652E+02 0.714E+00 0.240E+02 0.680E+02 -.183E+00 -.102E+01 -.285E+01 -.546E+00 -.415E-04 0.531E-04 -.475E-04
0.182E+02 0.318E+02 0.666E+02 -.218E+02 -.373E+02 -.699E+02 0.354E+01 0.540E+01 0.326E+01 -.687E-04 -.686E-04 -.706E-04
-.900E+02 -.255E+02 0.536E+02 0.968E+02 0.261E+02 -.562E+02 -.670E+01 -.589E+00 0.264E+01 0.616E-04 0.486E-05 -.649E-04
-.790E+02 0.413E+02 -.379E+02 0.834E+02 -.465E+02 0.398E+02 -.447E+01 0.521E+01 -.198E+01 0.222E-03 -.259E-03 0.752E-04
-.677E+02 -.730E+02 0.137E+02 0.712E+02 0.784E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 0.174E-03 0.256E-03 -.150E-03
-----------------------------------------------------------------------------------------------
-.424E+02 0.206E+02 0.931E+02 -.853E-13 0.853E-13 -.355E-14 0.424E+02 -.206E+02 -.931E+02 -.545E-02 -.264E-02 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81098 10.61438 6.34929 -0.033162 0.029204 -0.006832
11.19101 8.43391 8.54583 0.004821 -0.000638 0.000473
13.91095 10.35987 6.17830 -0.118865 0.138596 0.103023
17.44677 7.03991 4.62907 0.057347 -0.014954 -0.026691
15.56800 7.82289 6.95465 -0.077791 -0.088191 -0.177335
15.14049 5.04618 4.00612 0.002411 0.006427 -0.001064
10.24135 9.95349 8.01516 -0.031047 0.001894 0.025616
12.44588 11.48912 6.27958 0.098639 0.001077 -0.060075
7.08365 9.62556 8.35453 -0.005499 -0.031545 0.006753
5.41455 7.96482 10.20393 0.000184 0.015736 -0.014191
6.96304 6.65056 7.86596 -0.009343 0.019565 -0.002479
17.32438 7.69652 6.38745 -0.026854 -0.124460 0.080667
16.96733 5.25895 4.35988 -0.009671 -0.028956 -0.004972
19.29142 10.10607 6.88742 0.038218 -0.011786 0.068296
19.02178 12.28256 8.94925 0.114986 0.055215 0.147044
18.11088 12.80259 6.10819 -0.001607 -0.004398 0.178914
10.33972 11.15931 9.14355 -0.001559 -0.005477 -0.004455
8.65392 9.51421 7.89570 0.027238 0.007096 -0.002768
12.51479 12.34832 7.71842 -0.075688 0.114416 0.025357
12.46811 12.48929 4.95605 -0.107946 0.189113 -0.090573
18.18225 6.72440 7.40736 0.262238 -0.070041 0.016659
17.97789 9.20969 6.45797 0.029088 0.030926 -0.003337
17.42263 4.48561 5.77428 -0.003194 -0.009742 0.002227
17.85766 4.51785 3.16199 -0.000783 0.000486 -0.007671
6.49517 8.05049 8.82597 0.002459 0.015016 -0.002004
6.99957 6.89961 6.16232 -0.009270 -0.000217 -0.000347
3.98875 8.93195 10.09667 0.004932 -0.011042 -0.006203
18.82747 11.72696 7.29906 -0.084614 0.025032 -0.249186
18.44418 12.41715 4.46472 0.006309 -0.007263 -0.010332
20.60704 12.67944 9.49743 0.021903 0.011027 -0.016768
10.80054 9.80565 5.59839 0.022394 0.026234 0.002082
10.06325 11.35498 6.01891 -0.106924 0.004846 -0.014831
11.05323 11.80198 8.94751 0.004979 0.005788 0.005147
11.09112 7.61373 7.81846 -0.000912 0.001151 0.002751
10.81108 8.07218 9.51347 -0.000026 0.002970 -0.004223
12.26268 8.65310 8.67006 -0.004494 -0.003205 -0.001873
14.88379 10.86440 6.18382 0.096541 0.210037 -0.024826
13.87446 9.72514 5.28728 -0.103757 -0.036525 -0.200129
13.91414 9.69817 7.04671 -0.133267 0.000270 0.146479
13.27586 12.93182 7.86587 -0.004521 0.014223 0.008990
13.32972 12.65206 4.54000 -0.047894 0.009568 0.023006
6.91120 10.53859 9.52428 -0.001801 0.004021 0.003604
6.31928 10.15688 7.18894 -0.004605 0.003931 -0.008511
5.02789 6.53122 10.32627 -0.001034 -0.008121 0.005103
6.10554 8.45196 11.43218 0.004576 0.004091 0.003511
8.34040 6.21750 8.24005 0.007536 -0.005501 -0.002647
5.96922 5.58314 8.17132 -0.005076 -0.008338 -0.000283
7.79292 7.37892 5.74343 -0.000733 0.002562 -0.003681
6.14486 7.11250 5.65260 0.007007 0.002685 0.001214
3.98337 9.88391 10.45275 0.001615 0.003428 -0.002577
3.30859 8.81229 9.34978 0.010411 0.003995 0.012850
16.86389 7.67514 3.93979 0.004594 0.010099 0.027769
18.50588 7.14279 4.33480 0.021053 -0.009768 -0.039873
18.11664 5.78436 7.14324 0.043321 -0.078897 0.023676
15.02270 8.45525 6.25561 0.043028 -0.068339 -0.109748
15.49707 8.30167 7.93806 0.039153 -0.051997 0.154494
15.02806 6.86861 6.97887 0.143187 -0.213191 0.130716
14.86116 3.98383 3.93685 0.008836 -0.002717 0.001860
14.86252 5.52871 3.05546 -0.007293 -0.000299 0.000562
14.52800 5.50303 4.79802 0.000884 -0.001316 0.002662
17.50684 3.51871 5.74073 0.003449 0.019628 -0.002773
17.46241 4.43774 2.28063 0.001081 0.000237 0.001637
19.95443 9.53295 8.09928 -0.019998 -0.000268 -0.038955
20.24525 10.10048 5.73879 -0.020763 -0.000574 -0.003498
18.19731 13.52404 9.04912 -0.008169 0.005116 -0.016018
18.53194 11.22380 9.87421 -0.012772 -0.022094 0.008262
16.61677 12.78607 6.22345 0.019931 -0.002161 -0.007474
18.61972 14.18064 6.38018 -0.008828 -0.029617 -0.015721
17.95444 11.64952 4.01448 -0.053633 -0.047126 -0.036722
19.39074 12.48818 4.10149 0.064654 0.015022 -0.017593
21.24858 11.93342 9.76325 -0.041269 0.058772 -0.025047
21.11583 13.46182 9.08682 -0.034342 -0.070740 0.042882
-----------------------------------------------------------------------------------
total drift: -0.001917 0.022463 0.000027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2519461764 eV
energy without entropy= -383.2908190331 energy(sigma->0) = -383.26490380
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.676 1.522 0.018 2.216
4 0.672 1.493 0.013 2.178
5 0.676 1.523 0.018 2.216
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.971 0.325 1.970
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.669 0.969 0.341 1.979
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.911
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.951 0.010 4.203
20 1.245 2.946 0.011 4.201
21 1.245 2.950 0.011 4.206
22 1.235 2.973 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 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.163 0.002 0.000 0.166
39 0.164 0.002 0.000 0.166
40 0.154 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 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.165 0.002 0.000 0.168
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.84 3.05 92.01
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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): 307.969
User time (sec): 303.259
System time (sec): 4.710
Elapsed time (sec): 308.071
Maximum memory used (kb): 2924440.
Average memory used (kb): N/A
Minor page faults: 260695
Major page faults: 0
Voluntary context switches: 3881