iterations/neb0_image02_iter75_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:09:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.85 12 1.90
5 0.558 0.579 0.503- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.64 17 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.350 0.541 0.344- 43 1.49 42 1.50 18 1.67 25 1.76
10 0.440 0.477 0.345- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.365 0.423 0.469- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.616 0.573 0.454- 22 1.65 21 1.66 5 1.87 4 1.90
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.646 0.421 0.452- 64 1.50 63 1.52 22 1.64 28 1.73
15 0.582 0.319 0.382- 65 1.50 66 1.52 30 1.69 28 1.72
16 0.575 0.365 0.575- 67 1.47 68 1.49 28 1.76 29 1.81
17 0.272 0.526 0.171- 33 0.99 7 1.66
18 0.298 0.512 0.339- 7 1.64 9 1.67
19 0.183 0.563 0.135- 40 0.96 8 1.68
20 0.123 0.598 0.255- 41 0.97 8 1.67
21 0.614 0.581 0.344- 54 0.98 12 1.66
22 0.635 0.498 0.479- 14 1.64 12 1.65
23 0.649 0.713 0.347- 61 0.96 13 1.68
24 0.700 0.764 0.474- 62 0.99 13 1.66
25 0.385 0.477 0.385- 10 1.75 9 1.76 11 1.77
26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.557 0.351- 50 1.02 51 1.03 10 1.73
28 0.600 0.368 0.469- 15 1.72 14 1.73 16 1.76
29 0.613 0.385 0.666- 69 0.92 70 0.94 16 1.81
30 0.616 0.257 0.345- 72 1.03 71 1.06 15 1.69
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.11
33 0.246 0.545 0.139- 17 0.99
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.463 0.161- 3 1.10
38 0.112 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.165 0.586 0.091- 19 0.96
41 0.095 0.586 0.281- 20 0.97
42 0.367 0.561 0.253- 9 1.50
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.398- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.48
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.01
50 0.484 0.571 0.305- 27 1.02
51 0.468 0.579 0.412- 27 1.03
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.491- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.575- 5 1.10
56 0.536 0.543 0.471- 5 1.10
57 0.544 0.630 0.493- 5 1.11
58 0.604 0.824 0.473- 6 1.10
59 0.607 0.779 0.576- 6 1.10
60 0.573 0.750 0.487- 6 1.10
61 0.656 0.750 0.310- 23 0.96
62 0.701 0.800 0.519- 24 0.99
63 0.658 0.416 0.354- 14 1.52
64 0.685 0.400 0.506- 14 1.50
65 0.539 0.287 0.414- 15 1.50
66 0.573 0.362 0.301- 15 1.52
67 0.539 0.415 0.582- 16 1.47
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.430 0.677- 29 0.92
70 0.637 0.356 0.675- 29 0.94
71 0.641 0.268 0.299- 30 1.06
72 0.626 0.219 0.386- 30 1.03
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)
0.205042590 0.528580800 0.310384560
0.257096470 0.398417530 0.260612620
0.126905280 0.457518160 0.210896880
0.655100970 0.637401100 0.503040970
0.558338020 0.579312650 0.503224230
0.605309600 0.774007260 0.502703990
0.258864030 0.491732300 0.268002340
0.158447030 0.537344370 0.229052490
0.350482850 0.541172160 0.343907210
0.439763390 0.476706430 0.344817010
0.364673110 0.423461900 0.469211850
0.615508400 0.573120200 0.454394430
0.652725240 0.723614760 0.458154920
0.645525710 0.420618320 0.451797650
0.581718970 0.318843930 0.382402310
0.575188780 0.365484530 0.575172760
0.271788240 0.525815070 0.170620850
0.298406690 0.511648260 0.338997860
0.183051960 0.563343300 0.134679530
0.122905740 0.598414810 0.255028480
0.613926300 0.581293420 0.344363290
0.634961090 0.498221530 0.479219360
0.648510420 0.713055340 0.347350350
0.700328280 0.764177770 0.473907500
0.385218870 0.477457720 0.385434200
0.335832880 0.461976810 0.553673430
0.461715850 0.556661670 0.351400010
0.600311400 0.368178930 0.469035400
0.612692870 0.385118190 0.666226250
0.615698100 0.257177940 0.345268250
0.193427070 0.499633630 0.368496770
0.212849810 0.579565140 0.334150450
0.245844140 0.544984340 0.139487390
0.252075580 0.376024660 0.326701560
0.288870850 0.379585360 0.233940570
0.230363460 0.381354700 0.216202310
0.100229930 0.463469890 0.160946420
0.111512840 0.439730070 0.273333120
0.149428480 0.417673590 0.187331710
0.164753920 0.585915850 0.091375740
0.094692960 0.586290870 0.281375480
0.366814260 0.560746570 0.253222170
0.349316940 0.599812030 0.405073850
0.463763580 0.424220430 0.398189570
0.441780980 0.459490490 0.248024190
0.333094830 0.374579230 0.428353800
0.403971510 0.389748060 0.507630510
0.303954900 0.478456140 0.543367980
0.352003930 0.491595150 0.597629600
0.484334220 0.571257840 0.304979510
0.467825050 0.578537980 0.412345640
0.650909650 0.638649680 0.576085800
0.688890790 0.617658940 0.490823000
0.625807360 0.624218060 0.323467800
0.558861290 0.569071830 0.575141200
0.535922850 0.542840370 0.471357420
0.544048530 0.629735790 0.492947410
0.604404310 0.824362610 0.473324160
0.607274340 0.779389710 0.575583180
0.573324860 0.749878720 0.487310000
0.656389270 0.750409650 0.309882290
0.700820790 0.800278330 0.518766450
0.657624900 0.415523160 0.353544260
0.685072440 0.399988280 0.506015920
0.539105480 0.286736280 0.413503050
0.572631540 0.362196430 0.300802450
0.539042350 0.414994990 0.581541230
0.558613390 0.296037880 0.587582850
0.617697200 0.429785100 0.676963900
0.637000760 0.356125900 0.674980170
0.641417960 0.268134490 0.298756850
0.625869350 0.218737610 0.386289330
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)
0.20504259 0.52858080 0.31038456
0.25709647 0.39841753 0.26061262
0.12690528 0.45751816 0.21089688
0.65510097 0.63740110 0.50304097
0.55833802 0.57931265 0.50322423
0.60530960 0.77400726 0.50270399
0.25886403 0.49173230 0.26800234
0.15844703 0.53734437 0.22905249
0.35048285 0.54117216 0.34390721
0.43976339 0.47670643 0.34481701
0.36467311 0.42346190 0.46921185
0.61550840 0.57312020 0.45439443
0.65272524 0.72361476 0.45815492
0.64552571 0.42061832 0.45179765
0.58171897 0.31884393 0.38240231
0.57518878 0.36548453 0.57517276
0.27178824 0.52581507 0.17062085
0.29840669 0.51164826 0.33899786
0.18305196 0.56334330 0.13467953
0.12290574 0.59841481 0.25502848
0.61392630 0.58129342 0.34436329
0.63496109 0.49822153 0.47921936
0.64851042 0.71305534 0.34735035
0.70032828 0.76417777 0.47390750
0.38521887 0.47745772 0.38543420
0.33583288 0.46197681 0.55367343
0.46171585 0.55666167 0.35140001
0.60031140 0.36817893 0.46903540
0.61269287 0.38511819 0.66622625
0.61569810 0.25717794 0.34526825
0.19342707 0.49963363 0.36849677
0.21284981 0.57956514 0.33415045
0.24584414 0.54498434 0.13948739
0.25207558 0.37602466 0.32670156
0.28887085 0.37958536 0.23394057
0.23036346 0.38135470 0.21620231
0.10022993 0.46346989 0.16094642
0.11151284 0.43973007 0.27333312
0.14942848 0.41767359 0.18733171
0.16475392 0.58591585 0.09137574
0.09469296 0.58629087 0.28137548
0.36681426 0.56074657 0.25322217
0.34931694 0.59981203 0.40507385
0.46376358 0.42422043 0.39818957
0.44178098 0.45949049 0.24802419
0.33309483 0.37457923 0.42835380
0.40397151 0.38974806 0.50763051
0.30395490 0.47845614 0.54336798
0.35200393 0.49159515 0.59762960
0.48433422 0.57125784 0.30497951
0.46782505 0.57853798 0.41234564
0.65090965 0.63864968 0.57608580
0.68889079 0.61765894 0.49082300
0.62580736 0.62421806 0.32346780
0.55886129 0.56907183 0.57514120
0.53592285 0.54284037 0.47135742
0.54404853 0.62973579 0.49294741
0.60440431 0.82436261 0.47332416
0.60727434 0.77938971 0.57558318
0.57332486 0.74987872 0.48731000
0.65638927 0.75040965 0.30988229
0.70082079 0.80027833 0.51876645
0.65762490 0.41552316 0.35354426
0.68507244 0.39998828 0.50601592
0.53910548 0.28673628 0.41350305
0.57263154 0.36219643 0.30080245
0.53904235 0.41499499 0.58154123
0.55861339 0.29603788 0.58758285
0.61769720 0.42978510 0.67696390
0.63700076 0.35612590 0.67498017
0.64141796 0.26813449 0.29875685
0.62586935 0.21873761 0.38628933
position of ions in cartesian coordinates (Angst):
6.15127770 10.57161600 4.65576840
7.71289410 7.96835060 3.90918930
3.80715840 9.15036320 3.16345320
19.65302910 12.74802200 7.54561455
16.75014060 11.58625300 7.54836345
18.15928800 15.48014520 7.54055985
7.76592090 9.83464600 4.02003510
4.75341090 10.74688740 3.43578735
10.51448550 10.82344320 5.15860815
13.19290170 9.53412860 5.17225515
10.94019330 8.46923800 7.03817775
18.46525200 11.46240400 6.81591645
19.58175720 14.47229520 6.87232380
19.36577130 8.41236640 6.77696475
17.45156910 6.37687860 5.73603465
17.25566340 7.30969060 8.62759140
8.15364720 10.51630140 2.55931275
8.95220070 10.23296520 5.08496790
5.49155880 11.26686600 2.02019295
3.68717220 11.96829620 3.82542720
18.41778900 11.62586840 5.16544935
19.04883270 9.96443060 7.18829040
19.45531260 14.26110680 5.21025525
21.00984840 15.28355540 7.10861250
11.55656610 9.54915440 5.78151300
10.07498640 9.23953620 8.30510145
13.85147550 11.13323340 5.27100015
18.00934200 7.36357860 7.03553100
18.38078610 7.70236380 9.99339375
18.47094300 5.14355880 5.17902375
5.80281210 9.99267260 5.52745155
6.38549430 11.59130280 5.01225675
7.37532420 10.89968680 2.09231085
7.56226740 7.52049320 4.90052340
8.66612550 7.59170720 3.50910855
6.91090380 7.62709400 3.24303465
3.00689790 9.26939780 2.41419630
3.34538520 8.79460140 4.09999680
4.48285440 8.35347180 2.80997565
4.94261760 11.71831700 1.37063610
2.84078880 11.72581740 4.22063220
11.00442780 11.21493140 3.79833255
10.47950820 11.99624060 6.07610775
13.91290740 8.48440860 5.97284355
13.25342940 9.18980980 3.72036285
9.99284490 7.49158460 6.42530700
12.11914530 7.79496120 7.61445765
9.11864700 9.56912280 8.15051970
10.56011790 9.83190300 8.96444400
14.53002660 11.42515680 4.57469265
14.03475150 11.57075960 6.18518460
19.52728950 12.77299360 8.64128700
20.66672370 12.35317880 7.36234500
18.77422080 12.48436120 4.85201700
16.76583870 11.38143660 8.62711800
16.07768550 10.85680740 7.07036130
16.32145590 12.59471580 7.39421115
18.13212930 16.48725220 7.09986240
18.21823020 15.58779420 8.63374770
17.19974580 14.99757440 7.30965000
19.69167810 15.00819300 4.64823435
21.02462370 16.00556660 7.78149675
19.72874700 8.31046320 5.30316390
20.55217320 7.99976560 7.59023880
16.17316440 5.73472560 6.20254575
17.17894620 7.24392860 4.51203675
16.17127050 8.29989980 8.72311845
16.75840170 5.92075760 8.81374275
18.53091600 8.59570200 10.15445850
19.11002280 7.12251800 10.12470255
19.24253880 5.36268980 4.48135275
18.77608050 4.37475220 5.79433995
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1430 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450552E+04 (-0.4419660E+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 = 13993.16814882
-Hartree energ DENC = -19508.80387307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83323050
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00502057
eigenvalues EBANDS = -1103.50011798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.55236103 eV
energy without entropy = 1450.54734046 energy(sigma->0) = 1450.55068751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225103E+04 (-0.1148688E+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 = 13993.16814882
-Hartree energ DENC = -19508.80387307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83323050
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05845437
eigenvalues EBANDS = -2328.65674632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.44916648 eV
energy without entropy = 225.39071212 energy(sigma->0) = 225.42968169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5881403E+03 (-0.5848946E+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 = 13993.16814882
-Hartree energ DENC = -19508.80387307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83323050
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03014786
eigenvalues EBANDS = -2916.76869678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.69109049 eV
energy without entropy = -362.72123834 energy(sigma->0) = -362.70113977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7054095E+02 (-0.7031307E+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 = 13993.16814882
-Hartree energ DENC = -19508.80387307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83323050
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04368336
eigenvalues EBANDS = -2987.32318276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23204096 eV
energy without entropy = -433.27572432 energy(sigma->0) = -433.24660208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1565613E+01 (-0.1562803E+01)
number of electron 183.9999996 magnetization
augmentation part 8.3138957 magnetization
Broyden mixing:
rms(total) = 0.42724E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -19508.80387307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83323050
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04411716
eigenvalues EBANDS = -2988.88922925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79765365 eV
energy without entropy = -434.84177081 energy(sigma->0) = -434.81235937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4637135E+02 (-0.1490155E+02)
number of electron 183.9999993 magnetization
augmentation part 6.4083178 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -19938.29274048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23713809
PAW double counting = 10109.78642584 -9964.30978597
entropy T*S EENTRO = 0.05125910
eigenvalues EBANDS = -2533.30845197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42630097 eV
energy without entropy = -388.47756007 energy(sigma->0) = -388.44338733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3456458E+01 (-0.1333157E+01)
number of electron 183.9999990 magnetization
augmentation part 6.1148537 magnetization
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10445E+01
rms(prec ) = 0.10698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
1.2845 1.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20080.75522301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44566024
PAW double counting = 14976.03513495 -14831.28216532
entropy T*S EENTRO = 0.03702938
eigenvalues EBANDS = -2394.86013315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.96984248 eV
energy without entropy = -385.00687186 energy(sigma->0) = -384.98218561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1453531E+01 (-0.1813562E+00)
number of electron 183.9999992 magnetization
augmentation part 6.2082687 magnetization
Broyden mixing:
rms(total) = 0.43680E+00 rms(broyden)= 0.43672E+00
rms(prec ) = 0.45618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2736 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20153.67567875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40873289
PAW double counting = 17167.37073531 -17022.83587430
entropy T*S EENTRO = 0.04570715
eigenvalues EBANDS = -2324.23978821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51631150 eV
energy without entropy = -383.56201865 energy(sigma->0) = -383.53154722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5385713E+00 (-0.1689308E+00)
number of electron 183.9999991 magnetization
augmentation part 6.1809446 magnetization
Broyden mixing:
rms(total) = 0.13191E+00 rms(broyden)= 0.13175E+00
rms(prec ) = 0.15017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.3035 1.0320 1.0320 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20236.43808786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62429478
PAW double counting = 18852.51566830 -18708.28943071
entropy T*S EENTRO = 0.02906428
eigenvalues EBANDS = -2244.82910339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97774018 eV
energy without entropy = -383.00680446 energy(sigma->0) = -382.98742827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7043671E-01 (-0.1643862E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1724441 magnetization
Broyden mixing:
rms(total) = 0.11377E+00 rms(broyden)= 0.11362E+00
rms(prec ) = 0.13152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.3010 1.0991 1.0009 0.7312 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20252.69154334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06488364
PAW double counting = 18926.05299705 -18781.80014581
entropy T*S EENTRO = 0.04743387
eigenvalues EBANDS = -2228.99078331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90730347 eV
energy without entropy = -382.95473734 energy(sigma->0) = -382.92311476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2320577E-01 (-0.3146302E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1681913 magnetization
Broyden mixing:
rms(total) = 0.11179E+00 rms(broyden)= 0.11154E+00
rms(prec ) = 0.12948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
2.2482 1.3106 1.0931 1.0931 0.9186 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20260.00066103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20942986
PAW double counting = 18933.46203535 -18789.18315524
entropy T*S EENTRO = 0.05030259
eigenvalues EBANDS = -2221.83190366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88409770 eV
energy without entropy = -382.93440029 energy(sigma->0) = -382.90086523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2021307E-01 (-0.1984454E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1732036 magnetization
Broyden mixing:
rms(total) = 0.10383E+00 rms(broyden)= 0.10354E+00
rms(prec ) = 0.11735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.1924 1.6270 1.0537 1.0537 0.7392 0.7392 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20274.96320812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44777866
PAW double counting = 18924.61271069 -18780.27525244
entropy T*S EENTRO = 0.05347621
eigenvalues EBANDS = -2207.14924405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86388463 eV
energy without entropy = -382.91736084 energy(sigma->0) = -382.88171004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2140469E-01 (-0.1982248E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1669876 magnetization
Broyden mixing:
rms(total) = 0.75851E-01 rms(broyden)= 0.75558E-01
rms(prec ) = 0.88673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
2.2170 1.5596 1.0333 1.0333 0.7542 0.7542 0.3046 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20282.93815666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61460028
PAW double counting = 18925.35743753 -18781.00737953
entropy T*S EENTRO = 0.04974995
eigenvalues EBANDS = -2199.32858593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84247994 eV
energy without entropy = -382.89222989 energy(sigma->0) = -382.85906326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4527756E-02 (-0.3604957E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1656102 magnetization
Broyden mixing:
rms(total) = 0.43748E-01 rms(broyden)= 0.43586E-01
rms(prec ) = 0.57115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
2.1638 2.1638 1.0626 1.0626 0.8637 0.8637 0.3791 0.3791 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20284.61356727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64397266
PAW double counting = 18927.19571312 -18782.84380574
entropy T*S EENTRO = 0.05019785
eigenvalues EBANDS = -2197.68031723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83795218 eV
energy without entropy = -382.88815003 energy(sigma->0) = -382.85468480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9609384E-02 (-0.1351227E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1643676 magnetization
Broyden mixing:
rms(total) = 0.40657E-01 rms(broyden)= 0.40604E-01
rms(prec ) = 0.51442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.6105 2.6105 1.1062 1.1062 0.7155 0.7155 0.8419 0.6524 0.3425 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20300.15226858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89071813
PAW double counting = 18911.08323112 -18766.69194288
entropy T*S EENTRO = 0.04918569
eigenvalues EBANDS = -2182.41712070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82834280 eV
energy without entropy = -382.87752849 energy(sigma->0) = -382.84473803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5462092E-03 (-0.1455725E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1641141 magnetization
Broyden mixing:
rms(total) = 0.52037E-01 rms(broyden)= 0.51852E-01
rms(prec ) = 0.58469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.7446 2.7446 1.0531 1.0531 1.0969 1.0969 0.8986 0.5105 0.5105 0.3278
0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20316.85996721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13165225
PAW double counting = 18896.48115926 -18752.05663866
entropy T*S EENTRO = 0.05180881
eigenvalues EBANDS = -2165.98566547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82779659 eV
energy without entropy = -382.87960540 energy(sigma->0) = -382.84506619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5131628E-02 (-0.9755154E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1623872 magnetization
Broyden mixing:
rms(total) = 0.26010E-01 rms(broyden)= 0.25780E-01
rms(prec ) = 0.30994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
3.2225 2.5420 1.0981 1.0981 1.1258 1.1258 1.0355 0.6876 0.5320 0.5320
0.3324 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20324.51666405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19466439
PAW double counting = 18871.03276415 -18726.59911090
entropy T*S EENTRO = 0.04990399
eigenvalues EBANDS = -2158.40434023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83292822 eV
energy without entropy = -382.88283221 energy(sigma->0) = -382.84956288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5950525E-02 (-0.3741895E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1618867 magnetization
Broyden mixing:
rms(total) = 0.13634E-01 rms(broyden)= 0.13608E-01
rms(prec ) = 0.17717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
3.8017 2.4895 1.2185 1.2185 1.1521 0.9638 0.9638 0.7767 0.7767 0.5230
0.5230 0.3317 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20330.23876372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25334199
PAW double counting = 18866.53072668 -18722.09385124
entropy T*S EENTRO = 0.05043003
eigenvalues EBANDS = -2152.75061690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83887874 eV
energy without entropy = -382.88930877 energy(sigma->0) = -382.85568875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7013777E-02 (-0.1568825E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1611761 magnetization
Broyden mixing:
rms(total) = 0.18823E-01 rms(broyden)= 0.18810E-01
rms(prec ) = 0.21575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
4.1125 2.4520 2.0352 1.0208 1.0208 1.1685 0.9958 0.9958 1.0203 0.5275
0.5275 0.6037 0.3322 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20336.28470859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30332115
PAW double counting = 18857.63623108 -18713.19634337
entropy T*S EENTRO = 0.04990149
eigenvalues EBANDS = -2146.76414871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84589252 eV
energy without entropy = -382.89579401 energy(sigma->0) = -382.86252635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1083027E-01 (-0.1675246E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1608211 magnetization
Broyden mixing:
rms(total) = 0.13188E-01 rms(broyden)= 0.13184E-01
rms(prec ) = 0.14917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
5.6246 2.5761 2.4531 1.3164 1.0638 1.0638 1.0722 1.0722 0.8405 0.8405
0.6370 0.5239 0.5239 0.3321 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20341.33188835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32463702
PAW double counting = 18858.21936219 -18713.78212175
entropy T*S EENTRO = 0.04977178
eigenvalues EBANDS = -2141.74633811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85672279 eV
energy without entropy = -382.90649458 energy(sigma->0) = -382.87331339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7857078E-02 (-0.8842482E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1611375 magnetization
Broyden mixing:
rms(total) = 0.64421E-02 rms(broyden)= 0.64127E-02
rms(prec ) = 0.73393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
6.1316 2.7593 2.4992 1.2933 1.2933 1.0396 1.0396 1.0832 0.9809 0.9809
0.8205 0.6652 0.5248 0.5248 0.3321 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20345.12886655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33158559
PAW double counting = 18856.32513649 -18711.88509168
entropy T*S EENTRO = 0.04976068
eigenvalues EBANDS = -2137.96695882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86457987 eV
energy without entropy = -382.91434055 energy(sigma->0) = -382.88116676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5750940E-02 (-0.5538798E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1612483 magnetization
Broyden mixing:
rms(total) = 0.61861E-02 rms(broyden)= 0.61518E-02
rms(prec ) = 0.68113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
6.4294 2.9111 2.4306 1.4608 1.4608 1.0142 1.0142 1.1624 1.0507 1.0507
0.7715 0.7715 0.5248 0.5248 0.6164 0.3321 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20346.11627760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32662505
PAW double counting = 18861.20002280 -18716.75942515
entropy T*S EENTRO = 0.04995842
eigenvalues EBANDS = -2136.98108874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87033081 eV
energy without entropy = -382.92028923 energy(sigma->0) = -382.88698362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2866618E-02 (-0.1223407E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1611810 magnetization
Broyden mixing:
rms(total) = 0.22840E-02 rms(broyden)= 0.22777E-02
rms(prec ) = 0.26988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
6.8840 3.2665 2.3838 1.9029 1.9029 1.0293 1.0293 1.1461 0.9958 0.9958
0.9340 0.8056 0.8056 0.5248 0.5248 0.6202 0.3321 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20346.40521176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32077483
PAW double counting = 18863.33618966 -18718.89514273
entropy T*S EENTRO = 0.04988105
eigenvalues EBANDS = -2136.68954290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87319743 eV
energy without entropy = -382.92307848 energy(sigma->0) = -382.88982444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3319698E-02 (-0.1808137E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1612465 magnetization
Broyden mixing:
rms(total) = 0.39304E-02 rms(broyden)= 0.39243E-02
rms(prec ) = 0.43275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
7.4266 3.7067 2.3318 2.3318 1.3608 1.3608 1.0202 1.0202 1.1332 1.1332
1.0364 0.8341 0.8341 0.5247 0.5247 0.7422 0.6230 0.3321 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20346.72438582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31377816
PAW double counting = 18866.55959274 -18722.11792342
entropy T*S EENTRO = 0.04997558
eigenvalues EBANDS = -2136.36740879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87651713 eV
energy without entropy = -382.92649271 energy(sigma->0) = -382.89317565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1047840E-02 (-0.3760829E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1611799 magnetization
Broyden mixing:
rms(total) = 0.21486E-02 rms(broyden)= 0.21458E-02
rms(prec ) = 0.23681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
7.6130 3.9340 2.4137 2.4137 1.6923 1.6923 1.0279 1.0279 1.0855 1.0855
1.0056 0.9002 0.9002 0.5247 0.5247 0.7825 0.7825 0.6086 0.3321 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20346.88135855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31224095
PAW double counting = 18866.68537046 -18722.24379676
entropy T*S EENTRO = 0.04994028
eigenvalues EBANDS = -2136.20981576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87756497 eV
energy without entropy = -382.92750525 energy(sigma->0) = -382.89421173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8286611E-03 (-0.4341969E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1610622 magnetization
Broyden mixing:
rms(total) = 0.10601E-02 rms(broyden)= 0.10502E-02
rms(prec ) = 0.11836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
7.8953 4.3966 2.4311 2.4311 1.8072 1.8072 1.0209 1.0209 1.0923 1.0923
1.0299 0.9085 0.9085 0.5247 0.5247 0.7886 0.7886 0.7379 0.6214 0.3321
0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20346.96993496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31146128
PAW double counting = 18865.58199807 -18721.14079151
entropy T*S EENTRO = 0.04988981
eigenvalues EBANDS = -2136.12087074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87839363 eV
energy without entropy = -382.92828344 energy(sigma->0) = -382.89502357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4035490E-03 (-0.1099958E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1610180 magnetization
Broyden mixing:
rms(total) = 0.94896E-03 rms(broyden)= 0.94755E-03
rms(prec ) = 0.10426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
8.0501 4.7793 2.5106 2.5106 1.8092 1.8092 1.2393 1.2393 1.0412 1.0412
1.1016 0.9422 0.9422 0.5247 0.5247 0.2351 0.3321 0.8511 0.8511 0.7455
0.7455 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.02493165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31127419
PAW double counting = 18865.70407326 -18721.26307836
entropy T*S EENTRO = 0.04989063
eigenvalues EBANDS = -2136.06587966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87879718 eV
energy without entropy = -382.92868781 energy(sigma->0) = -382.89542739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2126614E-03 (-0.8184884E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1610306 magnetization
Broyden mixing:
rms(total) = 0.45445E-03 rms(broyden)= 0.45249E-03
rms(prec ) = 0.50918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
8.3697 5.2474 2.7096 2.5332 1.9527 1.9527 1.3338 1.3338 1.0282 1.0282
1.0083 1.0083 0.9438 0.9438 0.5247 0.5247 0.2351 0.3321 0.9332 0.8904
0.7694 0.7694 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.04969958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31111320
PAW double counting = 18865.61373317 -18721.17265121
entropy T*S EENTRO = 0.04989224
eigenvalues EBANDS = -2136.04125209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87900984 eV
energy without entropy = -382.92890208 energy(sigma->0) = -382.89564059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1802117E-03 (-0.5757850E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1610578 magnetization
Broyden mixing:
rms(total) = 0.37680E-03 rms(broyden)= 0.37498E-03
rms(prec ) = 0.41877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
8.4748 5.4184 2.7045 2.7045 1.7458 1.7458 1.4480 1.4480 1.2081 1.2081
1.0390 1.0390 1.0227 1.0227 0.9108 0.9108 0.5247 0.5247 0.2351 0.3321
0.8176 0.7275 0.7275 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.07071857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31098493
PAW double counting = 18865.21697589 -18720.77587021
entropy T*S EENTRO = 0.04989526
eigenvalues EBANDS = -2136.02031177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87919005 eV
energy without entropy = -382.92908531 energy(sigma->0) = -382.89582180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6356890E-04 (-0.2356853E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1610517 magnetization
Broyden mixing:
rms(total) = 0.18911E-03 rms(broyden)= 0.18868E-03
rms(prec ) = 0.21839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
8.6211 5.7704 3.3676 2.4784 2.0789 1.8303 1.8303 1.2916 1.2916 1.0298
1.0298 1.1100 1.1100 1.0705 0.9277 0.9277 0.5247 0.5247 0.2351 0.3321
0.8181 0.8181 0.7515 0.7515 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.08098710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31102086
PAW double counting = 18864.98180714 -18720.54072788
entropy T*S EENTRO = 0.04988903
eigenvalues EBANDS = -2136.01011009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87925362 eV
energy without entropy = -382.92914265 energy(sigma->0) = -382.89588330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4793971E-04 (-0.1969839E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1610503 magnetization
Broyden mixing:
rms(total) = 0.19862E-03 rms(broyden)= 0.19838E-03
rms(prec ) = 0.21631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
8.6608 5.8938 3.3905 2.3790 2.3365 1.7799 1.7799 1.2133 1.2133 1.0353
1.0353 1.1973 1.1973 0.5247 0.5247 0.2351 0.3321 0.9810 0.9810 1.0513
0.8876 0.8876 0.8062 0.7406 0.7406 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.08932978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31112758
PAW double counting = 18864.94118701 -18720.50008463
entropy T*S EENTRO = 0.04989023
eigenvalues EBANDS = -2136.00194638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87930156 eV
energy without entropy = -382.92919179 energy(sigma->0) = -382.89593163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1324873E-04 (-0.6007794E-07)
number of electron 183.9999991 magnetization
augmentation part 6.1610533 magnetization
Broyden mixing:
rms(total) = 0.10773E-03 rms(broyden)= 0.10754E-03
rms(prec ) = 0.12144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
8.7256 6.2742 4.0657 2.4876 2.4876 2.1589 2.1589 1.4113 1.4113 1.3286
1.3286 1.0339 1.0339 0.2351 0.3321 0.5247 0.5247 1.0268 1.0268 0.9331
0.9331 0.9670 0.8602 0.8602 0.7473 0.7473 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.09263335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31107730
PAW double counting = 18865.01398014 -18720.57288279
entropy T*S EENTRO = 0.04989146
eigenvalues EBANDS = -2135.99860198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87931481 eV
energy without entropy = -382.92920627 energy(sigma->0) = -382.89594529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2672227E-04 (-0.1581731E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1610682 magnetization
Broyden mixing:
rms(total) = 0.15214E-03 rms(broyden)= 0.15198E-03
rms(prec ) = 0.15917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
8.7908 6.5383 4.1482 2.5628 2.5628 2.1316 2.1316 1.3037 1.3037 1.4231
1.4231 1.0323 1.0323 1.0549 1.0549 0.2351 0.5247 0.5247 0.3321 0.9235
0.9235 0.9164 0.8334 0.8334 0.7252 0.7252 0.6147 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.09980099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31108112
PAW double counting = 18865.07337620 -18720.63227954
entropy T*S EENTRO = 0.04989394
eigenvalues EBANDS = -2135.99146668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87934153 eV
energy without entropy = -382.92923547 energy(sigma->0) = -382.89597284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2909735E-05 (-0.3340289E-07)
number of electron 183.9999991 magnetization
augmentation part 6.1610682 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16814882
-Hartree energ DENC = -20347.09987857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31107439
PAW double counting = 18865.13860251 -18720.69751081
entropy T*S EENTRO = 0.04989322
eigenvalues EBANDS = -2135.99137961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87934444 eV
energy without entropy = -382.92923766 energy(sigma->0) = -382.89597551
--------------------------------------------------------------------------------------------------------
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 -57.5924 2 -57.4096 3 -57.9663 4 -57.6567 5 -57.6185
6 -58.0305 7 -93.0302 8 -93.5306 9 -93.1475 10 -92.8194
11 -92.7947 12 -93.2350 13 -93.5563 14 -93.1828 15 -92.7343
16 -93.0089 17 -79.3302 18 -79.6836 19 -80.4234 20 -80.2471
21 -79.5087 22 -79.8757 23 -80.4861 24 -80.3045 25 -71.9868
26 -72.2749 27 -72.2894 28 -72.0170 29 -72.1185 30 -72.3291
31 -41.7164 32 -41.6106 33 -43.3171 34 -41.2332 35 -41.1718
36 -41.2986 37 -41.7394 38 -41.7772 39 -41.7072 40 -44.8361
41 -44.7374 42 -39.7981 43 -39.8411 44 -39.6893 45 -39.8076
46 -39.7408 47 -39.9215 48 -42.9172 49 -43.0656 50 -42.9742
51 -42.8842 52 -41.7757 53 -41.6923 54 -43.5295 55 -41.4412
56 -41.3572 57 -41.4597 58 -41.8475 59 -41.8777 60 -41.8311
61 -44.8869 62 -44.5495 63 -39.7694 64 -39.8349 65 -39.6841
66 -39.5262 67 -40.0430 68 -39.9941 69 -44.2123 70 -43.8527
71 -42.6362 72 -42.9300
E-fermi : -5.2073 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0549 2.00000
2 -25.0254 2.00000
3 -24.4709 2.00000
4 -24.4696 2.00000
5 -24.1891 2.00000
6 -24.0134 2.00000
7 -23.6833 2.00000
8 -23.4626 2.00000
9 -20.7939 2.00000
10 -20.5184 2.00000
11 -20.3872 2.00000
12 -20.3466 2.00000
13 -19.7009 2.00000
14 -19.5025 2.00000
15 -17.3228 2.00000
16 -17.2141 2.00000
17 -16.8297 2.00000
18 -16.6851 2.00000
19 -16.4200 2.00000
20 -16.2744 2.00000
21 -13.7305 2.00000
22 -13.6023 2.00000
23 -13.3867 2.00000
24 -13.2157 2.00000
25 -12.8229 2.00000
26 -12.8080 2.00000
27 -12.5398 2.00000
28 -12.5230 2.00000
29 -12.2526 2.00000
30 -12.0956 2.00000
31 -12.0770 2.00000
32 -11.6822 2.00000
33 -11.6090 2.00000
34 -11.4212 2.00000
35 -11.3546 2.00000
36 -11.2312 2.00000
37 -10.5361 2.00000
38 -10.5179 2.00000
39 -10.2656 2.00000
40 -10.1766 2.00000
41 -10.0242 2.00000
42 -9.9083 2.00000
43 -9.8790 2.00000
44 -9.7632 2.00000
45 -9.7060 2.00000
46 -9.6480 2.00000
47 -9.5383 2.00000
48 -9.5032 2.00000
49 -9.4531 2.00000
50 -9.4002 2.00000
51 -9.2968 2.00000
52 -9.1822 2.00000
53 -9.1399 2.00000
54 -9.1203 2.00000
55 -9.0857 2.00000
56 -8.9615 2.00000
57 -8.8104 2.00000
58 -8.7120 2.00000
59 -8.6471 2.00000
60 -8.6427 2.00000
61 -8.4536 2.00000
62 -8.4294 2.00000
63 -8.2263 2.00000
64 -8.1842 2.00000
65 -8.1408 2.00000
66 -8.0759 2.00000
67 -8.0054 2.00000
68 -7.9170 2.00000
69 -7.8561 2.00000
70 -7.7779 2.00000
71 -7.6031 2.00000
72 -7.4706 2.00000
73 -7.4430 2.00000
74 -7.3466 2.00000
75 -7.2075 2.00000
76 -7.1245 2.00000
77 -7.0464 2.00000
78 -7.0100 2.00000
79 -6.8768 2.00000
80 -6.8628 2.00000
81 -6.7524 2.00000
82 -6.7354 2.00000
83 -6.6995 2.00000
84 -6.5362 2.00000
85 -6.1232 2.00000
86 -6.0632 2.00000
87 -5.9503 2.00000
88 -5.8982 2.00001
89 -5.4287 2.06592
90 -5.3897 2.02680
91 -5.3808 2.01070
92 -5.3409 1.89656
93 -0.8517 -0.00000
94 -0.7543 -0.00000
95 -0.3830 -0.00000
96 -0.3557 -0.00000
97 -0.2117 -0.00000
98 -0.0997 -0.00000
99 -0.0498 -0.00000
100 -0.0266 -0.00000
101 0.1426 0.00000
102 0.2368 0.00000
103 0.2735 0.00000
104 0.3247 0.00000
105 0.3619 0.00000
106 0.4061 0.00000
107 0.5058 0.00000
108 0.5186 0.00000
109 0.5391 0.00000
110 0.5893 0.00000
111 0.6226 0.00000
112 0.6582 0.00000
113 0.6665 0.00000
114 0.6951 0.00000
115 0.7449 0.00000
116 0.7568 0.00000
117 0.7988 0.00000
118 0.8142 0.00000
119 0.8373 0.00000
120 0.8439 0.00000
121 0.9012 0.00000
122 0.9164 0.00000
123 0.9307 0.00000
124 1.0263 0.00000
125 1.0542 0.00000
126 1.0810 0.00000
127 1.0896 0.00000
128 1.1093 0.00000
129 1.1451 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.002 -0.003 8.447 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.099 0.198 -0.035 0.015 0.031 -0.006
-3.067 1.327 -0.075 -0.155 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.002 -0.004 0.138 -0.003 0.006
0.198 -0.155 -0.002 1.584 -0.001 -0.003 0.131 -0.002
-0.035 0.036 -0.004 -0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5039.51817 3721.71201 5231.92555 594.95779 -449.90173 1366.60384
Hartree 7034.06451 5830.90731 7482.13368 505.97344 -381.94473 1326.11245
E(xc) -723.94642 -724.21302 -723.93358 0.31042 -0.34627 -0.08312
Local -14065.17543-11535.02493-14684.02786 -1095.20743 810.90032 -2694.77661
n-local -66.54707 -63.65175 -66.47342 -0.94937 0.59769 -2.08746
augment 11.00254 10.08313 10.20137 -0.28151 1.41077 -0.04358
Kinetic 2747.99139 2742.47939 2722.37430 -6.65649 20.79472 4.23513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3295642 -4.9451244 -15.0372183 -1.8531500 1.5107690 -0.0393577
in kB -1.8388660 -0.8803296 -2.6769211 -0.3298972 0.2689467 -0.0070064
external PRESSURE = -1.7987056 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
-----------------------------------------------------------------------------------------------
0.960E+02 -.307E+02 -.107E+03 -.948E+02 0.293E+02 0.104E+03 -.130E+01 0.139E+01 0.311E+01 -.201E-04 -.501E-05 0.358E-04
0.532E+02 0.183E+03 0.288E+02 -.529E+02 -.180E+03 -.286E+02 -.301E+00 -.290E+01 -.202E+00 0.415E-04 -.412E-04 -.114E-04
0.151E+03 0.112E+03 0.254E+02 -.149E+03 -.109E+03 -.252E+02 -.163E+01 -.266E+01 -.184E+00 0.124E-04 0.211E-04 0.353E-05
-.124E+03 -.274E+02 -.105E+03 0.121E+03 0.276E+02 0.102E+03 0.246E+01 -.575E+00 0.252E+01 -.743E-05 0.702E-04 -.103E-03
0.833E+02 -.552E+02 -.866E+02 -.805E+02 0.546E+02 0.853E+02 -.281E+01 0.690E+00 0.128E+01 -.116E-03 0.108E-03 -.110E-03
0.551E+02 -.149E+03 -.635E+02 -.529E+02 0.147E+03 0.623E+02 -.229E+01 0.166E+01 0.124E+01 -.303E-04 -.626E-04 0.328E-04
0.818E+02 0.562E+02 0.182E+01 -.835E+02 -.579E+02 -.306E+01 0.168E+01 0.162E+01 0.102E+01 -.118E-03 -.540E-04 -.255E-03
0.113E+03 0.230E+02 -.224E+02 -.113E+03 -.260E+02 0.241E+02 0.232E+00 0.289E+01 -.173E+01 -.140E-03 0.130E-03 0.883E-04
-.274E+02 -.158E+03 0.263E+02 0.293E+02 0.160E+03 -.274E+02 -.217E+01 -.291E+01 0.102E+01 0.292E-03 0.206E-03 0.255E-06
-.564E+02 0.932E+02 0.743E+02 0.579E+02 -.942E+02 -.751E+02 -.145E+01 0.996E+00 0.977E+00 0.110E-03 0.157E-03 -.532E-04
0.116E+02 0.162E+03 -.734E+02 -.118E+02 -.164E+03 0.750E+02 0.784E-01 0.230E+01 -.198E+01 -.723E-04 -.195E-04 0.201E-03
-.273E+02 -.492E+02 -.454E+02 0.254E+02 0.519E+02 0.458E+02 0.197E+01 -.266E+01 -.419E+00 -.169E-03 0.454E-03 -.362E-03
-.372E+02 -.875E+02 -.551E+02 0.353E+02 0.871E+02 0.579E+02 0.177E+01 0.325E+00 -.299E+01 0.186E-03 0.622E-04 -.308E-04
-.204E+03 0.102E+03 0.496E+02 0.206E+03 -.104E+03 -.511E+02 -.175E+01 0.185E+01 0.946E+00 0.388E-03 -.374E-03 -.535E-03
0.597E+02 0.970E+02 0.872E+02 -.611E+02 -.978E+02 -.888E+02 0.275E+00 0.123E+01 0.843E+00 0.146E-03 -.513E-03 -.436E-03
0.759E+02 0.105E+03 -.107E+03 -.783E+02 -.106E+03 0.108E+03 0.372E+01 0.613E+00 0.230E+00 -.539E-03 -.216E-03 -.433E-03
-.918E+02 -.690E+02 0.259E+03 0.128E+03 0.677E+02 -.269E+03 -.363E+02 0.140E+01 0.995E+01 0.174E-03 -.443E-04 -.456E-04
0.648E+02 -.551E+02 -.107E+03 -.705E+02 0.525E+02 0.125E+03 0.643E+01 0.289E+01 -.180E+02 0.230E-03 0.317E-04 -.666E-04
0.596E+02 -.111E+03 0.241E+03 -.256E+02 0.102E+03 -.239E+03 -.338E+02 0.851E+01 -.221E+01 -.153E-04 -.612E-04 0.490E-04
0.229E+03 -.228E+03 -.499E+02 -.213E+03 0.261E+03 0.406E+02 -.157E+02 -.331E+02 0.924E+01 0.163E-03 0.134E-03 0.178E-04
-.285E+02 0.263E+02 0.290E+03 0.143E+02 -.556E+02 -.309E+03 0.142E+02 0.292E+02 0.192E+02 -.134E-05 -.433E-04 -.170E-03
-.195E+03 0.443E+02 -.837E+02 0.200E+03 -.420E+02 0.986E+02 -.516E+01 -.207E+01 -.148E+02 0.650E-05 0.778E-04 -.646E-03
-.811E+02 -.117E+03 0.249E+03 0.705E+02 0.839E+02 -.254E+03 0.105E+02 0.329E+02 0.550E+01 0.401E-04 -.140E-03 -.594E-04
-.307E+03 -.171E+03 -.306E+02 0.334E+03 0.158E+03 0.869E+01 -.265E+02 0.141E+02 0.225E+02 0.139E-03 -.291E-03 -.249E-03
-.133E+02 0.505E+02 -.418E+01 0.129E+02 -.526E+02 0.441E+01 0.235E+00 0.221E+01 -.231E+00 0.246E-03 0.108E-03 -.530E-04
0.936E+02 0.389E+02 -.200E+03 -.929E+02 -.535E+02 0.202E+03 -.105E+01 0.146E+02 -.266E+01 0.613E-05 0.225E-04 0.509E-04
-.317E+01 -.122E+03 0.611E+02 -.106E+02 0.122E+03 -.651E+02 0.137E+02 -.502E+00 0.447E+01 -.252E-03 -.512E-04 -.110E-03
-.318E+02 0.123E+03 -.347E+01 0.309E+02 -.124E+03 0.398E+01 0.101E+01 0.729E+00 0.200E+00 0.344E-04 -.370E-03 -.663E-03
-.549E+02 0.809E+02 -.202E+03 0.372E+02 -.892E+02 0.207E+03 0.122E+02 0.477E+01 -.767E+01 0.226E-03 0.278E-04 -.488E-03
-.739E+02 0.184E+03 0.102E+03 0.616E+02 -.186E+03 -.109E+03 0.142E+02 0.107E+01 0.594E+01 -.147E-03 0.230E-05 -.151E-03
0.433E+02 0.282E+02 -.717E+02 -.449E+02 -.309E+02 0.759E+02 0.163E+01 0.274E+01 -.420E+01 -.114E-04 -.481E-05 0.306E-04
0.849E+01 -.738E+02 -.426E+02 -.735E+01 0.786E+02 0.444E+02 -.112E+01 -.486E+01 -.174E+01 -.708E-05 0.140E-04 0.184E-04
0.446E+02 -.442E+02 0.773E+02 -.505E+02 0.473E+02 -.811E+02 0.609E+01 -.313E+01 0.390E+01 0.751E-04 -.348E-04 0.225E-04
0.255E+02 0.628E+02 -.498E+02 -.262E+02 -.652E+02 0.547E+02 0.700E+00 0.225E+01 -.488E+01 0.120E-04 -.161E-04 0.149E-04
-.373E+02 0.596E+02 0.338E+02 0.420E+02 -.614E+02 -.358E+02 -.467E+01 0.188E+01 0.196E+01 0.255E-04 -.173E-04 -.558E-05
0.487E+02 0.582E+02 0.412E+02 -.527E+02 -.600E+02 -.446E+02 0.391E+01 0.173E+01 0.329E+01 0.489E-05 -.132E-04 -.117E-04
0.710E+02 0.146E+02 0.466E+02 -.748E+02 -.140E+02 -.502E+02 0.388E+01 -.523E+00 0.364E+01 0.107E-04 0.378E-05 0.285E-05
0.556E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.224E+01 0.178E+01 -.449E+01 0.542E-05 0.915E-05 0.630E-05
0.215E+01 0.675E+02 0.277E+02 0.104E+01 -.713E+02 -.294E+02 -.324E+01 0.390E+01 0.173E+01 0.193E-05 0.100E-04 0.846E-06
0.638E+02 -.599E+02 0.944E+02 -.687E+02 0.641E+02 -.101E+03 0.469E+01 -.406E+01 0.587E+01 -.203E-04 0.685E-05 -.241E-04
0.113E+03 0.633E-01 -.455E+02 -.120E+03 -.199E+01 0.491E+02 0.746E+01 0.186E+01 -.346E+01 0.162E-03 0.496E-04 -.539E-04
-.135E+02 -.338E+02 0.481E+02 0.145E+02 0.346E+02 -.508E+02 -.994E+00 -.825E+00 0.284E+01 0.252E-04 0.210E-06 0.171E-04
0.696E+01 -.623E+02 -.269E+02 -.703E+01 0.648E+02 0.288E+02 0.626E-01 -.246E+01 -.192E+01 0.249E-04 -.109E-04 0.575E-05
-.152E+02 0.408E+02 -.872E+01 0.166E+02 -.428E+02 0.102E+02 -.145E+01 0.211E+01 -.159E+01 -.325E-04 0.208E-04 -.268E-04
-.807E+01 0.224E+02 0.556E+02 0.819E+01 -.232E+02 -.586E+02 -.107E+00 0.729E+00 0.299E+01 -.647E-06 0.212E-04 0.319E-04
0.252E+02 0.595E+02 -.146E+01 -.271E+02 -.616E+02 0.229E+00 0.194E+01 0.202E+01 0.127E+01 0.669E-05 -.927E-05 0.105E-04
-.183E+02 0.437E+02 -.311E+02 0.210E+02 -.453E+02 0.324E+02 -.255E+01 0.148E+01 -.124E+01 -.170E-04 0.966E-05 -.796E-05
0.850E+02 -.192E+02 -.266E+02 -.914E+02 0.213E+02 0.256E+02 0.664E+01 -.219E+01 0.103E+01 0.558E-04 -.102E-04 0.233E-04
-.201E+02 -.428E+02 -.789E+02 0.238E+02 0.472E+02 0.840E+02 -.352E+01 -.422E+01 -.487E+01 -.284E-04 -.206E-04 -.375E-04
-.432E+02 -.383E+02 0.685E+02 0.481E+02 0.405E+02 -.736E+02 -.478E+01 -.212E+01 0.504E+01 -.107E-03 -.371E-04 0.603E-04
-.312E+01 -.527E+02 -.592E+02 0.421E+01 0.555E+02 0.648E+02 -.115E+01 -.299E+01 -.612E+01 -.576E-04 -.551E-04 -.117E-03
-.196E+02 -.979E+01 -.857E+02 0.190E+02 0.988E+01 0.909E+02 0.555E+00 -.711E-01 -.524E+01 -.370E-05 0.282E-04 -.976E-05
-.928E+02 0.171E+02 -.810E+01 0.977E+02 -.190E+02 0.725E+01 -.488E+01 0.193E+01 0.829E+00 -.340E-05 0.232E-04 -.266E-04
-.345E+02 -.631E+02 0.731E+02 0.373E+02 0.701E+02 -.758E+02 -.287E+01 -.695E+01 0.277E+01 -.359E-04 -.923E-04 0.663E-05
0.150E+02 -.338E+01 -.806E+02 -.150E+02 0.234E+01 0.859E+02 -.318E-01 0.103E+01 -.531E+01 -.399E-04 0.419E-04 -.172E-04
0.442E+02 0.245E+02 0.659E+01 -.475E+02 -.281E+02 -.891E+01 0.330E+01 0.359E+01 0.234E+01 -.268E-04 0.239E-04 -.235E-04
0.409E+02 -.641E+02 -.101E+02 -.429E+02 0.688E+02 0.945E+01 0.207E+01 -.477E+01 0.721E+00 -.154E-04 -.273E-05 -.892E-05
0.114E+02 -.819E+02 0.139E+02 -.116E+02 0.869E+02 -.161E+02 0.194E+00 -.494E+01 0.214E+01 -.575E-05 -.486E-04 0.201E-04
0.462E+01 -.351E+02 -.736E+02 -.440E+01 0.357E+02 0.790E+02 -.218E+00 -.545E+00 -.534E+01 -.111E-04 -.111E-04 -.292E-05
0.624E+02 -.143E+02 -.239E+00 -.672E+02 0.120E+02 -.891E+00 0.476E+01 0.233E+01 0.113E+01 0.168E-04 -.141E-05 0.106E-04
-.351E+02 -.898E+02 0.867E+02 0.373E+02 0.964E+02 -.920E+02 -.207E+01 -.645E+01 0.512E+01 0.189E-05 -.372E-04 -.734E-05
-.371E+02 -.894E+02 -.690E+02 0.375E+02 0.945E+02 0.736E+02 -.362E+00 -.573E+01 -.525E+01 0.254E-05 -.171E-03 -.138E-03
-.459E+02 0.148E+02 0.506E+02 0.465E+02 -.149E+02 -.531E+02 -.720E+00 0.143E+00 0.285E+01 0.163E-04 -.434E-04 -.345E-04
-.706E+02 0.255E+02 -.188E+02 0.729E+02 -.263E+02 0.205E+02 -.244E+01 0.841E+00 -.166E+01 0.637E-04 -.363E-04 -.979E-04
0.381E+02 0.429E+02 0.118E+00 -.405E+02 -.441E+02 0.770E+00 0.259E+01 0.130E+01 -.858E+00 0.361E-04 -.328E-04 -.594E-04
0.788E+01 0.135E+01 0.515E+02 -.832E+01 0.267E-01 -.535E+02 0.559E+00 -.165E+01 0.234E+01 0.272E-04 -.666E-04 -.602E-05
0.382E+02 -.355E+01 -.272E+02 -.409E+02 0.590E+01 0.274E+02 0.238E+01 -.215E+01 -.202E+00 -.102E-03 0.994E-05 -.723E-04
0.188E+02 0.563E+02 -.252E+02 -.199E+02 -.593E+02 0.257E+02 0.107E+01 0.291E+01 -.404E+00 -.570E-04 -.668E-04 -.957E-04
-.269E+02 -.662E+02 -.533E+02 0.295E+02 0.812E+02 0.562E+02 -.145E+01 -.958E+01 -.180E+01 0.535E-04 0.299E-03 0.252E-04
-.784E+02 0.639E+02 -.425E+02 0.887E+02 -.721E+02 0.445E+02 -.703E+01 0.578E+01 -.135E+01 0.250E-03 -.195E-03 -.927E-05
-.675E+02 0.128E+02 0.627E+02 0.707E+02 -.119E+02 -.657E+02 -.445E+01 -.125E+01 0.416E+01 -.143E-03 -.235E-04 0.127E-03
-.355E+02 0.824E+02 -.319E+02 0.373E+02 -.872E+02 0.356E+02 -.198E+01 0.518E+01 -.405E+01 -.664E-04 0.159E-03 -.133E-03
-----------------------------------------------------------------------------------------------
0.429E+02 -.567E+02 -.291E+02 -.107E-12 0.298E-12 0.121E-12 -.429E+02 0.567E+02 0.291E+02 0.901E-03 -.100E-02 -.514E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15128 10.57162 4.65577 -0.083619 0.038998 -0.123880
7.71289 7.96835 3.90919 0.049552 0.153151 0.008880
3.80716 9.15036 3.16345 0.014489 -0.044386 0.005300
19.65303 12.74802 7.54561 -0.180489 -0.319541 -0.049440
16.75014 11.58625 7.54836 -0.049252 0.159436 -0.093604
18.15929 15.48015 7.54056 -0.042155 0.023541 0.003389
7.76592 9.83465 4.02004 -0.061655 -0.022114 -0.216927
4.75341 10.74689 3.43579 -0.021487 -0.028109 -0.107482
10.51449 10.82344 5.15861 -0.286490 -0.413712 -0.079119
13.19290 9.53413 5.17226 -0.003291 -0.050046 0.129174
10.94019 8.46924 7.03818 -0.073976 0.140709 -0.437395
18.46525 11.46240 6.81592 0.085602 0.104548 -0.048300
19.58176 14.47230 6.87232 -0.048784 -0.051642 -0.162375
19.36577 8.41237 6.77696 0.348840 -0.149325 -0.470081
17.45157 6.37688 5.73603 -1.073424 0.445009 -0.736061
17.25566 7.30969 8.62759 1.333963 0.122071 1.087789
8.15365 10.51630 2.55931 -0.225379 0.017312 -0.022227
8.95220 10.23297 5.08497 0.726647 0.273246 0.231746
5.49156 11.26687 2.02019 0.194000 -0.224207 0.332510
3.68717 11.96830 3.82543 0.187201 0.063567 -0.059062
18.41779 11.62587 5.16545 -0.022401 -0.007839 0.176051
19.04883 9.96443 7.18829 -0.056391 0.189877 0.048033
19.45531 14.26111 5.21026 -0.096298 -0.237872 0.269989
21.00985 15.28356 7.10861 0.214713 0.774006 0.605516
11.55657 9.54915 5.78151 -0.144966 0.167141 0.000569
10.07499 9.23954 8.30510 -0.438089 -0.052408 -0.098083
13.85148 11.13323 5.27100 -0.102026 0.017841 0.487440
18.00934 7.36358 7.03553 0.167004 0.372989 0.707431
18.38079 7.70236 9.99339 -5.505366 -3.456138 -3.179852
18.47094 5.14356 5.17902 1.952912 -0.714193 -1.062421
5.80281 9.99267 5.52745 -0.003458 0.023396 0.023084
6.38549 11.59130 5.01226 0.011735 -0.041775 0.029348
7.37532 10.89969 2.09231 0.165048 -0.062386 0.079716
7.56227 7.52049 4.90052 -0.019867 -0.063773 0.046593
8.66613 7.59171 3.50911 0.002724 -0.005706 -0.001505
6.91090 7.62709 3.24303 -0.078885 -0.061970 -0.057803
3.00690 9.26940 2.41420 0.053947 0.005829 0.039696
3.34539 8.79460 4.10000 0.010444 0.013339 -0.042946
4.48285 8.35347 2.80998 -0.050235 0.051904 0.016834
4.94262 11.71832 1.37064 -0.222172 0.177412 -0.244206
2.84079 11.72582 4.22063 -0.174350 -0.057781 0.087730
11.00443 11.21493 3.79833 -0.052033 -0.018961 0.145583
10.47951 11.99624 6.07611 -0.006757 0.015611 0.003247
13.91291 8.48441 5.97284 -0.030406 0.076360 -0.083479
13.25343 9.18981 3.72036 0.022014 0.002816 0.000746
9.99284 7.49158 6.42531 0.026083 0.009175 0.033653
12.11915 7.79496 7.61446 0.181508 -0.123423 0.114780
9.11865 9.56912 8.15052 0.251773 -0.082292 0.034924
10.56012 9.83190 8.96444 0.110370 0.195305 0.214592
14.53003 11.42516 4.57469 0.103723 0.084128 -0.032399
14.03475 11.57076 6.18518 -0.060348 -0.197155 -0.499050
19.52729 12.77299 8.64129 -0.017525 0.012333 0.009817
20.66672 12.35318 7.36234 0.063319 0.043813 -0.024370
18.77422 12.48436 4.85202 0.011435 -0.001292 -0.020688
16.76584 11.38144 8.62712 -0.028691 -0.003241 0.077437
16.07769 10.85681 7.07036 0.046273 -0.001712 0.016922
16.32146 12.59472 7.39421 0.066900 -0.148904 0.033582
18.13213 16.48725 7.09986 0.016969 0.042857 -0.008029
18.21823 15.58779 8.63375 0.001916 0.013904 0.039174
17.19975 14.99757 7.30965 -0.059305 -0.030381 -0.001787
19.69168 15.00819 4.64823 0.077148 0.227525 -0.183012
21.02462 16.00557 7.78150 -0.020405 -0.619425 -0.578741
19.72875 8.31046 5.30316 -0.121434 0.019145 0.385423
20.55217 7.99977 7.59024 -0.096922 0.025158 -0.010317
16.17316 5.73473 6.20255 0.180511 0.095767 0.029581
17.17895 7.24393 4.51204 0.127553 -0.276764 0.414048
16.17127 8.29990 8.72312 -0.254022 0.209042 0.064635
16.75840 5.92076 8.81374 -0.045928 -0.023235 0.056051
18.53092 8.59570 10.15446 1.142930 5.482957 1.136863
19.11002 7.12252 10.12470 3.329577 -2.369499 0.715035
19.24254 5.36269 4.48135 -1.242496 -0.311415 1.104526
18.77608 4.37475 5.79434 -0.178043 0.381406 -0.312792
-----------------------------------------------------------------------------------
total drift: -0.039937 0.012816 0.017284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8793444394 eV
energy without entropy= -382.9292376630 energy(sigma->0) = -382.89597551
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.507 0.017 2.196
3 0.671 1.501 0.017 2.189
4 0.671 1.493 0.013 2.177
5 0.672 1.503 0.017 2.192
6 0.672 1.508 0.017 2.197
7 0.668 0.962 0.336 1.966
8 0.672 0.955 0.316 1.943
9 0.676 0.946 0.253 1.875
10 0.678 0.979 0.236 1.893
11 0.680 0.984 0.236 1.900
12 0.665 0.954 0.330 1.949
13 0.673 0.965 0.322 1.960
14 0.672 0.962 0.276 1.910
15 0.679 0.993 0.254 1.925
16 0.679 0.956 0.212 1.847
17 1.244 2.944 0.010 4.199
18 1.236 2.966 0.005 4.207
19 1.241 2.957 0.010 4.208
20 1.245 2.947 0.011 4.202
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.241 2.955 0.010 4.207
24 1.245 2.937 0.010 4.192
25 0.974 2.185 0.006 3.165
26 0.963 2.240 0.014 3.216
27 0.963 2.228 0.013 3.205
28 0.975 2.207 0.006 3.188
29 0.970 2.308 0.018 3.295
30 0.964 2.216 0.013 3.193
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.156 0.006 0.000 0.162
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.163 0.004 0.000 0.167
50 0.161 0.004 0.000 0.165
51 0.158 0.004 0.000 0.162
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.156 0.006 0.000 0.162
62 0.150 0.005 0.000 0.155
63 0.149 0.001 0.000 0.149
64 0.152 0.001 0.000 0.152
65 0.150 0.001 0.000 0.151
66 0.148 0.001 0.000 0.148
67 0.154 0.001 0.000 0.154
68 0.152 0.001 0.000 0.153
69 0.191 0.006 0.000 0.198
70 0.184 0.006 0.000 0.190
71 0.150 0.003 0.000 0.153
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.13 55.79 3.01 91.93
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 669.276
User time (sec): 586.571
System time (sec): 82.705
Elapsed time (sec): 672.248
Maximum memory used (kb): 1304864.
Average memory used (kb): N/A
Minor page faults: 379192
Major page faults: 0
Voluntary context switches: 12971