./iterations/neb0_image02_iter12_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:45:21
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 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 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- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
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 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 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 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205075040 0.528727040 0.309831550
0.257057390 0.398569560 0.261006970
0.126850580 0.457476820 0.211099470
0.655097980 0.637089230 0.502828290
0.558528240 0.579418720 0.504054270
0.605163150 0.774219640 0.502728010
0.259016710 0.491756740 0.268064710
0.158373900 0.537210730 0.228866180
0.350503550 0.540935540 0.344094510
0.439648760 0.476430470 0.344816930
0.364869620 0.423844010 0.468515470
0.615608570 0.573258410 0.454943190
0.652733910 0.723742240 0.457998150
0.645918620 0.420661210 0.451304080
0.581085470 0.319211660 0.380894230
0.575884810 0.365131960 0.575683630
0.271627240 0.524863940 0.170267440
0.299018640 0.511984040 0.338979620
0.182874620 0.562980980 0.134563680
0.123048950 0.598380200 0.255769650
0.613304680 0.581569510 0.345300020
0.635336360 0.498524460 0.479212060
0.648419250 0.713005560 0.347513260
0.700354600 0.765138110 0.473622760
0.385240720 0.478030270 0.385705450
0.335715350 0.461602420 0.553916600
0.461629140 0.556140360 0.351007740
0.600617760 0.368474970 0.469500580
0.611140610 0.383913810 0.662801190
0.616052530 0.256551230 0.343589240
0.193482760 0.500099810 0.368313430
0.212935270 0.579550000 0.334007660
0.246096440 0.544941880 0.139474840
0.251903400 0.375565070 0.326834480
0.288771820 0.379528030 0.234245550
0.230285620 0.381449100 0.216311170
0.100336610 0.463681470 0.161036130
0.111315870 0.439737960 0.273287190
0.149269310 0.417685030 0.187477330
0.164398110 0.586127490 0.091360420
0.094668130 0.585990590 0.281847490
0.366873000 0.560906300 0.254213390
0.349351560 0.599772080 0.405132400
0.463670710 0.424050660 0.397430970
0.441773690 0.459127630 0.248065820
0.333381200 0.374669900 0.428250830
0.404323460 0.389560050 0.507807810
0.304103770 0.478101600 0.542969200
0.351714370 0.492020020 0.597906310
0.484508040 0.571119390 0.305054420
0.467450740 0.578348860 0.410890110
0.650977910 0.638648910 0.575903150
0.689174590 0.618339600 0.490380990
0.625635900 0.623902310 0.323458990
0.558665600 0.569472400 0.576202460
0.536489970 0.542449460 0.472242120
0.544087150 0.629363650 0.493157170
0.604407580 0.824646660 0.473306620
0.607214840 0.779740670 0.575667870
0.573101180 0.750056940 0.487513910
0.656472370 0.750386440 0.309558700
0.700707650 0.800163320 0.518263490
0.657464200 0.415590590 0.354564410
0.685109540 0.400278820 0.506125090
0.539276480 0.287282590 0.413785900
0.572874440 0.362118930 0.301348380
0.538729940 0.414529780 0.582186640
0.558733040 0.295707700 0.587673200
0.617706930 0.432542840 0.677844090
0.638172340 0.354796540 0.676023340
0.640665760 0.267620990 0.299374790
0.625599800 0.218787030 0.384830920
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)
0.20507504 0.52872704 0.30983155
0.25705739 0.39856956 0.26100697
0.12685058 0.45747682 0.21109947
0.65509798 0.63708923 0.50282829
0.55852824 0.57941872 0.50405427
0.60516315 0.77421964 0.50272801
0.25901671 0.49175674 0.26806471
0.15837390 0.53721073 0.22886618
0.35050355 0.54093554 0.34409451
0.43964876 0.47643047 0.34481693
0.36486962 0.42384401 0.46851547
0.61560857 0.57325841 0.45494319
0.65273391 0.72374224 0.45799815
0.64591862 0.42066121 0.45130408
0.58108547 0.31921166 0.38089423
0.57588481 0.36513196 0.57568363
0.27162724 0.52486394 0.17026744
0.29901864 0.51198404 0.33897962
0.18287462 0.56298098 0.13456368
0.12304895 0.59838020 0.25576965
0.61330468 0.58156951 0.34530002
0.63533636 0.49852446 0.47921206
0.64841925 0.71300556 0.34751326
0.70035460 0.76513811 0.47362276
0.38524072 0.47803027 0.38570545
0.33571535 0.46160242 0.55391660
0.46162914 0.55614036 0.35100774
0.60061776 0.36847497 0.46950058
0.61114061 0.38391381 0.66280119
0.61605253 0.25655123 0.34358924
0.19348276 0.50009981 0.36831343
0.21293527 0.57955000 0.33400766
0.24609644 0.54494188 0.13947484
0.25190340 0.37556507 0.32683448
0.28877182 0.37952803 0.23424555
0.23028562 0.38144910 0.21631117
0.10033661 0.46368147 0.16103613
0.11131587 0.43973796 0.27328719
0.14926931 0.41768503 0.18747733
0.16439811 0.58612749 0.09136042
0.09466813 0.58599059 0.28184749
0.36687300 0.56090630 0.25421339
0.34935156 0.59977208 0.40513240
0.46367071 0.42405066 0.39743097
0.44177369 0.45912763 0.24806582
0.33338120 0.37466990 0.42825083
0.40432346 0.38956005 0.50780781
0.30410377 0.47810160 0.54296920
0.35171437 0.49202002 0.59790631
0.48450804 0.57111939 0.30505442
0.46745074 0.57834886 0.41089011
0.65097791 0.63864891 0.57590315
0.68917459 0.61833960 0.49038099
0.62563590 0.62390231 0.32345899
0.55866560 0.56947240 0.57620246
0.53648997 0.54244946 0.47224212
0.54408715 0.62936365 0.49315717
0.60440758 0.82464666 0.47330662
0.60721484 0.77974067 0.57566787
0.57310118 0.75005694 0.48751391
0.65647237 0.75038644 0.30955870
0.70070765 0.80016332 0.51826349
0.65746420 0.41559059 0.35456441
0.68510954 0.40027882 0.50612509
0.53927648 0.28728259 0.41378590
0.57287444 0.36211893 0.30134838
0.53872994 0.41452978 0.58218664
0.55873304 0.29570770 0.58767320
0.61770693 0.43254284 0.67784409
0.63817234 0.35479654 0.67602334
0.64066576 0.26762099 0.29937479
0.62559980 0.21878703 0.38483092
position of ions in cartesian coordinates (Angst):
6.15225120 10.57454080 4.64747325
7.71172170 7.97139120 3.91510455
3.80551740 9.14953640 3.16649205
19.65293940 12.74178460 7.54242435
16.75584720 11.58837440 7.56081405
18.15489450 15.48439280 7.54092015
7.77050130 9.83513480 4.02097065
4.75121700 10.74421460 3.43299270
10.51510650 10.81871080 5.16141765
13.18946280 9.52860940 5.17225395
10.94608860 8.47688020 7.02773205
18.46825710 11.46516820 6.82414785
19.58201730 14.47484480 6.86997225
19.37755860 8.41322420 6.76956120
17.43256410 6.38423320 5.71341345
17.27654430 7.30263920 8.63525445
8.14881720 10.49727880 2.55401160
8.97055920 10.23968080 5.08469430
5.48623860 11.25961960 2.01845520
3.69146850 11.96760400 3.83654475
18.39914040 11.63139020 5.17950030
19.06009080 9.97048920 7.18818090
19.45257750 14.26011120 5.21269890
21.01063800 15.30276220 7.10434140
11.55722160 9.56060540 5.78558175
10.07146050 9.23204840 8.30874900
13.84887420 11.12280720 5.26511610
18.01853280 7.36949940 7.04250870
18.33421830 7.67827620 9.94201785
18.48157590 5.13102460 5.15383860
5.80448280 10.00199620 5.52470145
6.38805810 11.59100000 5.01011490
7.38289320 10.89883760 2.09212260
7.55710200 7.51130140 4.90251720
8.66315460 7.59056060 3.51368325
6.90856860 7.62898200 3.24466755
3.01009830 9.27362940 2.41554195
3.33947610 8.79475920 4.09930785
4.47807930 8.35370060 2.81215995
4.93194330 11.72254980 1.37040630
2.84004390 11.71981180 4.22771235
11.00619000 11.21812600 3.81320085
10.48054680 11.99544160 6.07698600
13.91012130 8.48101320 5.96146455
13.25321070 9.18255260 3.72098730
10.00143600 7.49339800 6.42376245
12.12970380 7.79120100 7.61711715
9.12311310 9.56203200 8.14453800
10.55143110 9.84040040 8.96859465
14.53524120 11.42238780 4.57581630
14.02352220 11.56697720 6.16335165
19.52933730 12.77297820 8.63854725
20.67523770 12.36679200 7.35571485
18.76907700 12.47804620 4.85188485
16.75996800 11.38944800 8.64303690
16.09469910 10.84898920 7.08363180
16.32261450 12.58727300 7.39735755
18.13222740 16.49293320 7.09959930
18.21644520 15.59481340 8.63501805
17.19303540 15.00113880 7.31270865
19.69417110 15.00772880 4.64338050
21.02122950 16.00326640 7.77395235
19.72392600 8.31181180 5.31846615
20.55328620 8.00557640 7.59187635
16.17829440 5.74565180 6.20678850
17.18623320 7.24237860 4.52022570
16.16189820 8.29059560 8.73279960
16.76199120 5.91415400 8.81509800
18.53120790 8.65085680 10.16766135
19.14517020 7.09593080 10.14035010
19.21997280 5.35241980 4.49062185
18.76799400 4.37574060 5.77246380
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2392
Maximum index for augmentation-charges 1426 (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) : 0.1448050E+04 (-0.4419327E+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 = 13993.68499048
-Hartree energ DENC = -19512.12244986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78035874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00846687
eigenvalues EBANDS = -1103.15117666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.05014174 eV
energy without entropy = 1448.04167487 energy(sigma->0) = 1448.04731945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223589E+04 (-0.1146963E+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 = 13993.68499048
-Hartree energ DENC = -19512.12244986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78035874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05710237
eigenvalues EBANDS = -2326.78918911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46076480 eV
energy without entropy = 224.40366243 energy(sigma->0) = 224.44173068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873150E+03 (-0.5841849E+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 = 13993.68499048
-Hartree energ DENC = -19512.12244986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78035874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03528341
eigenvalues EBANDS = -2914.08238664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85425168 eV
energy without entropy = -362.88953510 energy(sigma->0) = -362.86601282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060434E+02 (-0.7036710E+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 = 13993.68499048
-Hartree energ DENC = -19512.12244986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78035874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934538
eigenvalues EBANDS = -2984.69079068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45859376 eV
energy without entropy = -433.49793914 energy(sigma->0) = -433.47170889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584069E+01 (-0.1581478E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2858792 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -19512.12244986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78035874
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954514
eigenvalues EBANDS = -2986.27505896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04266228 eV
energy without entropy = -435.08220742 energy(sigma->0) = -435.05584399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595718E+02 (-0.1480001E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3917501 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -19940.81793479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08822302
PAW double counting = 10122.63709678 -9977.14548646
entropy T*S EENTRO = 0.05039043
eigenvalues EBANDS = -2531.82446462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08547956 eV
energy without entropy = -389.13586998 energy(sigma->0) = -389.10227636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467102E+01 (-0.1339911E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1005776 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20083.60202383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29758324
PAW double counting = 15014.63081661 -14869.86039128
entropy T*S EENTRO = 0.03159863
eigenvalues EBANDS = -2393.04265743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61837798 eV
energy without entropy = -385.64997661 energy(sigma->0) = -385.62891086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477804E+01 (-0.2036704E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1959030 magnetization
Broyden mixing:
rms(total) = 0.42992E+00 rms(broyden)= 0.42985E+00
rms(prec ) = 0.44926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2693 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20157.00293962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29973018
PAW double counting = 17241.94080833 -17097.38160787
entropy T*S EENTRO = 0.04844751
eigenvalues EBANDS = -2321.97170845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14057385 eV
energy without entropy = -384.18902136 energy(sigma->0) = -384.15672302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5475540E+00 (-0.1208925E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1676755 magnetization
Broyden mixing:
rms(total) = 0.11807E+00 rms(broyden)= 0.11792E+00
rms(prec ) = 0.13677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.3064 1.0817 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20239.48201821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47461431
PAW double counting = 18917.22958586 -18772.97662293
entropy T*S EENTRO = 0.03498205
eigenvalues EBANDS = -2242.80025701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59301986 eV
energy without entropy = -383.62800191 energy(sigma->0) = -383.60468055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6894472E-01 (-0.1319402E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1584701 magnetization
Broyden mixing:
rms(total) = 0.97942E-01 rms(broyden)= 0.97857E-01
rms(prec ) = 0.11474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.2992 1.1460 1.0103 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20257.50851399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96663730
PAW double counting = 18995.68332981 -18851.40220925
entropy T*S EENTRO = 0.05019241
eigenvalues EBANDS = -2225.24020750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52407515 eV
energy without entropy = -383.57426755 energy(sigma->0) = -383.54080595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1980611E-01 (-0.2496482E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1559416 magnetization
Broyden mixing:
rms(total) = 0.84944E-01 rms(broyden)= 0.84774E-01
rms(prec ) = 0.10117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.1882 1.5507 1.0996 1.0996 0.7699 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20268.94086953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17485685
PAW double counting = 19002.35719330 -18858.03309977
entropy T*S EENTRO = 0.04774365
eigenvalues EBANDS = -2214.03678962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50426904 eV
energy without entropy = -383.55201269 energy(sigma->0) = -383.52018359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6424667E-02 (-0.2085076E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1589542 magnetization
Broyden mixing:
rms(total) = 0.12758E+00 rms(broyden)= 0.12732E+00
rms(prec ) = 0.14184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.1566 1.7361 1.0586 1.0586 0.6891 0.6891 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20282.99672913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39380951
PAW double counting = 18984.42747483 -18840.05177604
entropy T*S EENTRO = 0.05580470
eigenvalues EBANDS = -2200.25312432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49784437 eV
energy without entropy = -383.55364907 energy(sigma->0) = -383.51644594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3170330E-01 (-0.2871037E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1548713 magnetization
Broyden mixing:
rms(total) = 0.44474E-01 rms(broyden)= 0.44176E-01
rms(prec ) = 0.57224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.0418 2.0418 1.0800 1.0800 0.6683 0.6683 0.6399 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20287.18580205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48500131
PAW double counting = 18984.83766100 -18840.45766724
entropy T*S EENTRO = 0.04969413
eigenvalues EBANDS = -2196.12172430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46614107 eV
energy without entropy = -383.51583520 energy(sigma->0) = -383.48270578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4464609E-02 (-0.2144877E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1525735 magnetization
Broyden mixing:
rms(total) = 0.30117E-01 rms(broyden)= 0.30061E-01
rms(prec ) = 0.42758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.4854 2.4854 1.0994 1.0994 0.7637 0.7637 0.6569 0.6569 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20297.21871457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64834618
PAW double counting = 18975.55407268 -18831.15161493
entropy T*S EENTRO = 0.05020929
eigenvalues EBANDS = -2186.27067118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46167646 eV
energy without entropy = -383.51188575 energy(sigma->0) = -383.47841289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4722316E-02 (-0.1313202E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1509051 magnetization
Broyden mixing:
rms(total) = 0.29148E-01 rms(broyden)= 0.29103E-01
rms(prec ) = 0.37406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
2.6971 2.6971 1.1397 1.1397 1.0192 0.7138 0.7138 0.6446 0.4454 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20314.66104017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91153993
PAW double counting = 18953.45400766 -18809.01350411
entropy T*S EENTRO = 0.04938515
eigenvalues EBANDS = -2169.12403868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45695415 eV
energy without entropy = -383.50633929 energy(sigma->0) = -383.47341586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2307466E-02 (-0.1140504E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1497256 magnetization
Broyden mixing:
rms(total) = 0.30879E-01 rms(broyden)= 0.30814E-01
rms(prec ) = 0.36521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
3.2413 2.5385 1.0995 1.0995 0.9626 0.9682 0.9682 0.6251 0.6251 0.3753
0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20323.68762444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03168834
PAW double counting = 18944.94894541 -18800.49613226
entropy T*S EENTRO = 0.05017285
eigenvalues EBANDS = -2160.23300758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45926161 eV
energy without entropy = -383.50943446 energy(sigma->0) = -383.47598589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5958602E-02 (-0.2857328E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1486240 magnetization
Broyden mixing:
rms(total) = 0.14176E-01 rms(broyden)= 0.14053E-01
rms(prec ) = 0.18963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
3.5959 2.4953 1.1977 1.1977 1.1387 1.0466 1.0466 0.7327 0.6236 0.6236
0.3808 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20331.18034769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09919504
PAW double counting = 18928.44858803 -18783.98710045
entropy T*S EENTRO = 0.04981283
eigenvalues EBANDS = -2152.82206405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46522021 eV
energy without entropy = -383.51503305 energy(sigma->0) = -383.48182449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9959676E-02 (-0.3100103E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1482256 magnetization
Broyden mixing:
rms(total) = 0.11361E-01 rms(broyden)= 0.11347E-01
rms(prec ) = 0.14451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
3.8201 2.4829 1.5022 1.5022 1.0154 1.0154 1.0231 1.0231 0.6147 0.6147
0.6207 0.3806 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20338.12379515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15041437
PAW double counting = 18918.57285666 -18774.10872487
entropy T*S EENTRO = 0.04961260
eigenvalues EBANDS = -2145.94223958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47517989 eV
energy without entropy = -383.52479249 energy(sigma->0) = -383.49171742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9695147E-02 (-0.1271889E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1478594 magnetization
Broyden mixing:
rms(total) = 0.12862E-01 rms(broyden)= 0.12856E-01
rms(prec ) = 0.14867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
4.7737 2.3971 2.3971 1.2646 1.1146 1.1146 1.0614 1.0614 0.6280 0.6280
0.7209 0.7209 0.3789 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20342.77778845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17136713
PAW double counting = 18915.00580794 -18770.54328712
entropy T*S EENTRO = 0.04989627
eigenvalues EBANDS = -2141.31756687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48487504 eV
energy without entropy = -383.53477130 energy(sigma->0) = -383.50150713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7926831E-02 (-0.8190407E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1481219 magnetization
Broyden mixing:
rms(total) = 0.49210E-02 rms(broyden)= 0.48755E-02
rms(prec ) = 0.61360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
6.0778 2.6430 2.5398 1.3209 1.3209 1.0980 1.0980 1.0412 1.0412 0.6269
0.6269 0.6998 0.6998 0.3312 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20347.12490560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18542837
PAW double counting = 18914.08673280 -18769.62178066
entropy T*S EENTRO = 0.04971582
eigenvalues EBANDS = -2136.99468867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49280187 eV
energy without entropy = -383.54251768 energy(sigma->0) = -383.50937381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6588219E-02 (-0.6410146E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1483651 magnetization
Broyden mixing:
rms(total) = 0.38932E-02 rms(broyden)= 0.38768E-02
rms(prec ) = 0.45639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
6.3658 2.9011 2.4479 1.4340 1.4340 1.1976 1.1100 1.1100 0.9834 0.9834
0.6272 0.6272 0.6521 0.6521 0.3313 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20349.33177355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18864043
PAW double counting = 18916.81919566 -18772.35355692
entropy T*S EENTRO = 0.04988673
eigenvalues EBANDS = -2134.79847851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49939009 eV
energy without entropy = -383.54927682 energy(sigma->0) = -383.51601900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4754951E-02 (-0.2518265E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1479545 magnetization
Broyden mixing:
rms(total) = 0.20604E-02 rms(broyden)= 0.20533E-02
rms(prec ) = 0.25400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
6.8989 3.3149 2.4257 1.7546 1.7546 1.2880 1.0923 1.0923 0.9950 0.9950
0.6273 0.6273 0.8217 0.6530 0.6530 0.3312 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20349.83381677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18223313
PAW double counting = 18921.11670743 -18776.65157153
entropy T*S EENTRO = 0.04977646
eigenvalues EBANDS = -2134.29416984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50414504 eV
energy without entropy = -383.55392150 energy(sigma->0) = -383.52073719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3175996E-02 (-0.1837414E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1477856 magnetization
Broyden mixing:
rms(total) = 0.24762E-02 rms(broyden)= 0.24740E-02
rms(prec ) = 0.27811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
7.2859 3.4899 2.2034 1.9428 1.5193 1.5193 1.1533 1.1533 0.9529 0.9529
0.8944 0.8944 0.6273 0.6273 0.6564 0.6564 0.3312 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.19264027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17641507
PAW double counting = 18924.18397936 -18779.71875901
entropy T*S EENTRO = 0.04981839
eigenvalues EBANDS = -2133.93283064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50732103 eV
energy without entropy = -383.55713942 energy(sigma->0) = -383.52392716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9639287E-03 (-0.2238449E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1478929 magnetization
Broyden mixing:
rms(total) = 0.82444E-03 rms(broyden)= 0.81287E-03
rms(prec ) = 0.10643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
7.7519 3.9657 2.4475 2.4475 1.4751 1.4751 1.1423 1.1423 1.0150 1.0150
1.0050 0.8777 0.8777 0.6273 0.6273 0.6581 0.6581 0.3312 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.32441278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17384305
PAW double counting = 18923.73104168 -18779.26525740
entropy T*S EENTRO = 0.04980887
eigenvalues EBANDS = -2133.80000446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50828496 eV
energy without entropy = -383.55809383 energy(sigma->0) = -383.52488792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1195755E-02 (-0.5853827E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1479792 magnetization
Broyden mixing:
rms(total) = 0.80719E-03 rms(broyden)= 0.80537E-03
rms(prec ) = 0.94342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
7.8978 4.4144 2.5070 2.5070 1.6282 1.6282 1.2627 1.0602 1.0602 1.0597
1.0597 0.9392 0.8712 0.8712 0.6272 0.6272 0.6618 0.6618 0.3312 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.41036217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17096953
PAW double counting = 18923.75314199 -18779.28714260
entropy T*S EENTRO = 0.04979625
eigenvalues EBANDS = -2133.71257979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50948072 eV
energy without entropy = -383.55927697 energy(sigma->0) = -383.52607947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5069115E-03 (-0.1245351E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1479078 magnetization
Broyden mixing:
rms(total) = 0.53337E-03 rms(broyden)= 0.53036E-03
rms(prec ) = 0.62596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
8.4497 5.0876 2.7862 2.6343 1.7330 1.7330 1.2694 1.2694 1.0160 1.0160
1.0878 1.0878 0.6272 0.6272 0.9216 0.9216 0.8937 0.6587 0.6587 0.3312
0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.46133994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17131491
PAW double counting = 18923.51179994 -18779.04614271
entropy T*S EENTRO = 0.04979704
eigenvalues EBANDS = -2133.66211294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50998763 eV
energy without entropy = -383.55978467 energy(sigma->0) = -383.52658664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3370510E-03 (-0.1957635E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1479021 magnetization
Broyden mixing:
rms(total) = 0.27376E-03 rms(broyden)= 0.27342E-03
rms(prec ) = 0.32304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
8.3948 5.5032 2.8742 2.4575 2.0371 1.4703 1.4703 1.4202 1.0660 1.0660
0.9786 0.9786 0.6272 0.6272 0.9853 0.9853 0.8884 0.8884 0.3312 0.3783
0.6568 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.50140881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17101616
PAW double counting = 18922.79909938 -18778.33343612
entropy T*S EENTRO = 0.04980679
eigenvalues EBANDS = -2133.62209816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51032468 eV
energy without entropy = -383.56013147 energy(sigma->0) = -383.52692694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8137891E-04 (-0.2041311E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479046 magnetization
Broyden mixing:
rms(total) = 0.24469E-03 rms(broyden)= 0.24451E-03
rms(prec ) = 0.28389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
8.4945 5.7782 3.0495 2.4521 2.2025 2.2025 1.4387 1.1790 1.1790 1.1252
1.1252 1.0078 1.0078 0.6272 0.6272 0.9262 0.9262 0.8546 0.8546 0.3312
0.3783 0.6574 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.50687287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17100056
PAW double counting = 18922.90541877 -18778.43979407
entropy T*S EENTRO = 0.04980270
eigenvalues EBANDS = -2133.61665723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51040606 eV
energy without entropy = -383.56020876 energy(sigma->0) = -383.52700696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8309385E-04 (-0.2535939E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479203 magnetization
Broyden mixing:
rms(total) = 0.17233E-03 rms(broyden)= 0.17116E-03
rms(prec ) = 0.19686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
8.6570 6.0763 3.5656 2.3969 2.2657 2.2657 1.4401 1.2147 1.2147 1.0948
1.0948 0.9915 0.9915 1.0948 1.0948 0.6272 0.6272 0.8437 0.8437 0.3312
0.3783 0.8472 0.6572 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.52189077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17093749
PAW double counting = 18922.84198608 -18778.37633141
entropy T*S EENTRO = 0.04980205
eigenvalues EBANDS = -2133.60168866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048915 eV
energy without entropy = -383.56029120 energy(sigma->0) = -383.52708983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3047355E-04 (-0.1241088E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479258 magnetization
Broyden mixing:
rms(total) = 0.18470E-03 rms(broyden)= 0.18465E-03
rms(prec ) = 0.20125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
8.6629 6.3752 3.8109 2.4889 2.4889 1.9013 1.9013 1.2940 1.2940 1.1074
1.1074 1.0326 1.0326 0.6272 0.6272 1.0664 1.0664 0.9027 0.9027 0.3312
0.3783 0.8288 0.8288 0.6568 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.53032408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17093239
PAW double counting = 18922.75960644 -18778.29392568
entropy T*S EENTRO = 0.04980152
eigenvalues EBANDS = -2133.59330630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51051963 eV
energy without entropy = -383.56032115 energy(sigma->0) = -383.52712013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1563241E-04 (-0.5432651E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479293 magnetization
Broyden mixing:
rms(total) = 0.14637E-03 rms(broyden)= 0.14636E-03
rms(prec ) = 0.15884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
8.8310 6.6794 4.3596 2.8345 2.3920 2.1619 1.6587 1.4587 1.4587 1.2091
1.2091 1.0160 1.0160 1.0506 1.0506 0.6272 0.6272 0.3312 0.3783 0.8866
0.8866 0.9103 0.9103 0.8777 0.6569 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.53117655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17086940
PAW double counting = 18922.78288149 -18778.31718990
entropy T*S EENTRO = 0.04980212
eigenvalues EBANDS = -2133.59241788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51053526 eV
energy without entropy = -383.56033738 energy(sigma->0) = -383.52713596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1053189E-04 (-0.4179082E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479183 magnetization
Broyden mixing:
rms(total) = 0.60328E-04 rms(broyden)= 0.59224E-04
rms(prec ) = 0.66363E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
8.8201 7.0046 4.6231 2.8364 2.4468 2.1623 1.7906 1.7906 1.2379 1.2379
1.2350 1.2350 1.0147 1.0147 0.6272 0.6272 0.3312 0.3783 1.0472 1.0472
0.8952 0.8952 1.0082 0.8994 0.6567 0.6567 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.53728849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17096203
PAW double counting = 18922.84122745 -18778.37555447
entropy T*S EENTRO = 0.04980293
eigenvalues EBANDS = -2133.58639131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51054579 eV
energy without entropy = -383.56034872 energy(sigma->0) = -383.52714677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3999638E-05 (-0.2222702E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479183 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.68499048
-Hartree energ DENC = -20350.54059885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17102804
PAW double counting = 18922.82191527 -18778.35626501
entropy T*S EENTRO = 0.04980320
eigenvalues EBANDS = -2133.58312851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51054979 eV
energy without entropy = -383.56035299 energy(sigma->0) = -383.52715086
--------------------------------------------------------------------------------------------------------
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 -57.5894 2 -57.4258 3 -57.9700 4 -57.6518 5 -57.5694
6 -58.0258 7 -93.0716 8 -93.5257 9 -93.0570 10 -92.7926
11 -92.7786 12 -93.1775 13 -93.5790 14 -93.1361 15 -92.8290
16 -92.7981 17 -79.3723 18 -79.7167 19 -80.4335 20 -80.2497
21 -79.5040 22 -79.8120 23 -80.5016 24 -80.2973 25 -71.9829
26 -72.2311 27 -72.2539 28 -71.9453 29 -72.1624 30 -72.3328
31 -41.7055 32 -41.6121 33 -43.4147 34 -41.2222 35 -41.1779
36 -41.2820 37 -41.7665 38 -41.8012 39 -41.7372 40 -44.7554
41 -44.6901 42 -39.7628 43 -39.7377 44 -39.7024 45 -39.7717
46 -39.7225 47 -39.8080 48 -42.9250 49 -42.9404 50 -42.9174
51 -42.9712 52 -41.7697 53 -41.6804 54 -43.5426 55 -41.3782
56 -41.3176 57 -41.4617 58 -41.8193 59 -41.8504 60 -41.8003
61 -44.8257 62 -44.7395 63 -39.9204 64 -39.8400 65 -39.8467
66 -39.8313 67 -39.7473 68 -39.8046 69 -42.9053 70 -42.9113
71 -43.0448 72 -43.0591
E-fermi : -5.1905 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0634 2.00000
2 -25.0093 2.00000
3 -24.5148 2.00000
4 -24.4534 2.00000
5 -24.1583 2.00000
6 -24.0665 2.00000
7 -23.6493 2.00000
8 -23.5339 2.00000
9 -20.5246 2.00000
10 -20.5128 2.00000
11 -20.3305 2.00000
12 -20.3244 2.00000
13 -19.5606 2.00000
14 -19.5426 2.00000
15 -17.2982 2.00000
16 -17.2309 2.00000
17 -16.8051 2.00000
18 -16.7028 2.00000
19 -16.3993 2.00000
20 -16.2786 2.00000
21 -13.7146 2.00000
22 -13.5960 2.00000
23 -13.3727 2.00000
24 -13.2341 2.00000
25 -12.8117 2.00000
26 -12.7697 2.00000
27 -12.5645 2.00000
28 -12.5132 2.00000
29 -12.2688 2.00000
30 -12.1403 2.00000
31 -11.7062 2.00000
32 -11.6276 2.00000
33 -11.4514 2.00000
34 -11.3585 2.00000
35 -11.3098 2.00000
36 -11.3070 2.00000
37 -10.5648 2.00000
38 -10.5202 2.00000
39 -10.2457 2.00000
40 -10.1787 2.00000
41 -10.0109 2.00000
42 -9.9266 2.00000
43 -9.8550 2.00000
44 -9.7866 2.00000
45 -9.6623 2.00000
46 -9.6348 2.00000
47 -9.5558 2.00000
48 -9.4943 2.00000
49 -9.4564 2.00000
50 -9.3897 2.00000
51 -9.2760 2.00000
52 -9.1782 2.00000
53 -9.1582 2.00000
54 -9.0998 2.00000
55 -9.0843 2.00000
56 -8.9491 2.00000
57 -8.8031 2.00000
58 -8.7226 2.00000
59 -8.6460 2.00000
60 -8.6359 2.00000
61 -8.4758 2.00000
62 -8.4478 2.00000
63 -8.2273 2.00000
64 -8.1927 2.00000
65 -8.1067 2.00000
66 -8.0764 2.00000
67 -7.9311 2.00000
68 -7.9296 2.00000
69 -7.8618 2.00000
70 -7.7941 2.00000
71 -7.5348 2.00000
72 -7.4711 2.00000
73 -7.4304 2.00000
74 -7.3541 2.00000
75 -7.1975 2.00000
76 -7.1057 2.00000
77 -7.0746 2.00000
78 -7.0436 2.00000
79 -6.8769 2.00000
80 -6.8589 2.00000
81 -6.7698 2.00000
82 -6.7347 2.00000
83 -6.7095 2.00000
84 -6.5697 2.00000
85 -6.0994 2.00000
86 -6.0463 2.00000
87 -5.9581 2.00000
88 -5.8988 2.00001
89 -5.3995 2.05837
90 -5.3928 2.05252
91 -5.3509 1.98106
92 -5.3273 1.90805
93 -0.8343 -0.00000
94 -0.7667 -0.00000
95 -0.3737 -0.00000
96 -0.3366 -0.00000
97 -0.2052 -0.00000
98 -0.1083 -0.00000
99 -0.0584 -0.00000
100 -0.0376 -0.00000
101 0.1423 0.00000
102 0.2415 0.00000
103 0.2848 0.00000
104 0.3367 0.00000
105 0.3761 0.00000
106 0.4074 0.00000
107 0.5140 0.00000
108 0.5235 0.00000
109 0.5454 0.00000
110 0.6040 0.00000
111 0.6372 0.00000
112 0.6624 0.00000
113 0.6763 0.00000
114 0.7003 0.00000
115 0.7526 0.00000
116 0.7680 0.00000
117 0.7999 0.00000
118 0.8182 0.00000
119 0.8313 0.00000
120 0.8480 0.00000
121 0.9071 0.00000
122 0.9205 0.00000
123 0.9235 0.00000
124 1.0395 0.00000
125 1.0514 0.00000
126 1.0828 0.00000
127 1.0962 0.00000
128 1.1128 0.00000
129 1.1486 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 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 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
7.247 -3.070 0.101 0.203 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.20929 3706.73453 5241.72825 607.09702 -453.71811 1366.61233
Hartree 7036.55160 5836.84250 7477.14638 508.42918 -380.79903 1321.92266
E(xc) -723.82246 -724.06011 -723.87237 0.28203 -0.29687 -0.09540
Local -14073.56601-11532.67453-14685.84326 -1107.49024 812.81651 -2690.47601
n-local -65.30076 -62.99374 -64.61739 -0.07608 -0.30335 -1.36381
augment 10.96966 10.21152 10.06972 -0.36274 1.46838 -0.04905
Kinetic 2746.04193 2742.10873 2721.47079 -7.71293 20.76355 3.37841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1540064 -11.0683519 -11.1551273 0.1662322 -0.0689174 -0.0708667
in kB -1.9856329 -1.9703847 -1.9858324 0.0295926 -0.0122686 -0.0126157
external PRESSURE = -1.9806167 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.356E-04 -.454E-04 0.864E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.314E+00 -.304E+01 -.262E+00 0.313E-04 0.778E-05 0.109E-03
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 0.369E-04 0.185E-04 0.285E-04
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0.832E+02 -.549E+02 -.883E+02 -.804E+02 0.543E+02 0.871E+02 -.284E+01 0.575E+00 0.126E+01 0.138E-03 0.548E-04 0.139E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.221E+01 0.167E+01 0.125E+01 0.289E-04 -.254E-04 0.472E-04
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0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.136E+00 0.287E+01 -.162E+01 0.123E-04 -.126E-04 0.654E-04
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0.576E+02 0.972E+02 0.867E+02 -.594E+02 -.976E+02 -.883E+02 0.180E+01 0.427E+00 0.164E+01 0.119E-03 -.199E-03 -.659E-04
0.806E+02 0.108E+03 -.992E+02 -.819E+02 -.108E+03 0.101E+03 0.144E+01 0.208E+00 -.180E+01 -.961E-04 -.837E-04 -.155E-03
-.911E+02 -.653E+02 0.260E+03 0.127E+03 0.627E+02 -.270E+03 -.360E+02 0.263E+01 0.104E+02 -.167E-04 -.912E-04 0.690E-04
0.690E+02 -.557E+02 -.104E+03 -.759E+02 0.528E+02 0.121E+03 0.689E+01 0.291E+01 -.176E+02 0.461E-05 -.195E-03 0.498E-03
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.167E+01 0.119E-04 -.116E-03 0.675E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.860E+01 0.989E-04 -.989E-04 0.873E-04
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-.143E+02 0.489E+02 -.582E+01 0.142E+02 -.506E+02 0.618E+01 0.117E+00 0.164E+01 -.352E+00 -.862E-03 -.309E-03 0.614E-03
0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.311E+01 -.207E-03 -.258E-03 0.234E-03
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-.322E+02 0.126E+03 0.241E+00 0.312E+02 -.126E+03 0.112E+00 0.103E+01 0.659E+00 -.415E+00 0.708E-04 -.106E-03 -.164E-03
-.627E+02 0.773E+02 -.209E+03 0.494E+02 -.826E+02 0.215E+03 0.133E+02 0.530E+01 -.592E+01 0.870E-04 -.215E-04 -.118E-03
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0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.161E-04 -.189E-05 0.219E-04
0.826E+01 -.737E+02 -.428E+02 -.713E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.517E-05 -.226E-04 0.239E-04
0.446E+02 -.463E+02 0.773E+02 -.507E+02 0.496E+02 -.813E+02 0.614E+01 -.334E+01 0.395E+01 0.134E-04 -.233E-04 0.163E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.214E-04 0.131E-04 0.239E-04
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0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.137E-04 0.174E-05 0.184E-04
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0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.848E-05 0.489E-05 0.170E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.117E-04 0.318E-05 0.504E-05
0.634E+02 -.602E+02 0.932E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.565E+01 -.105E-05 -.143E-04 -.126E-05
0.112E+03 0.344E+00 -.450E+02 -.120E+03 -.222E+01 0.483E+02 0.735E+01 0.187E+01 -.336E+01 0.356E-04 -.596E-05 0.696E-05
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0.698E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.622E-01 -.245E+01 -.190E+01 -.816E-04 -.692E-04 0.691E-04
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-.811E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.119E+00 0.728E+00 0.299E+01 -.761E-04 -.934E-04 -.606E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.263E+00 0.194E+01 0.205E+01 0.124E+01 -.127E-04 0.821E-04 0.104E-03
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.161E-03 0.505E-04 0.470E-04
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 0.395E-03 -.153E-03 0.821E-04
-.193E+02 -.432E+02 -.782E+02 0.226E+02 0.474E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 -.244E-03 -.279E-03 -.273E-03
-.436E+02 -.386E+02 0.678E+02 0.483E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.492E+01 0.243E-03 0.109E-03 -.252E-03
-.338E+01 -.540E+02 -.596E+02 0.453E+01 0.572E+02 0.659E+02 -.116E+01 -.320E+01 -.634E+01 0.221E-04 0.151E-03 0.359E-03
-.199E+02 -.102E+02 -.857E+02 0.193E+02 0.103E+02 0.909E+02 0.548E+00 -.104E+00 -.523E+01 0.845E-05 0.120E-04 0.591E-06
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.696E+01 -.489E+01 0.181E+01 0.843E+00 0.397E-05 0.397E-05 -.722E-05
-.356E+02 -.624E+02 0.743E+02 0.386E+02 0.693E+02 -.772E+02 -.298E+01 -.688E+01 0.289E+01 0.333E-04 0.808E-05 -.106E-04
0.154E+02 -.368E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.305E-01 0.997E+00 -.528E+01 0.503E-05 0.128E-04 0.329E-04
0.442E+02 0.251E+02 0.647E+01 -.474E+02 -.287E+02 -.880E+01 0.325E+01 0.365E+01 0.234E+01 0.565E-04 -.592E-05 0.654E-04
0.414E+02 -.642E+02 -.979E+01 -.435E+02 0.690E+02 0.901E+01 0.213E+01 -.482E+01 0.779E+00 0.279E-04 0.306E-04 0.420E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.866E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 0.367E-05 -.106E-04 0.112E-04
0.447E+01 -.351E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.230E+00 -.557E+00 -.532E+01 0.157E-05 -.289E-05 0.232E-04
0.623E+02 -.143E+02 -.399E+00 -.671E+02 0.120E+02 -.706E+00 0.474E+01 0.232E+01 0.111E+01 0.970E-05 0.257E-05 0.152E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.123E-04 -.133E-04 -.988E-05
-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.962E+02 0.768E+02 -.340E+00 -.605E+01 -.568E+01 -.249E-05 -.438E-04 -.180E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.727E+00 0.157E+00 0.298E+01 0.232E-04 -.147E-04 -.685E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.271E-04 -.105E-04 -.249E-04
0.379E+02 0.429E+02 -.415E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.981E+00 0.368E-05 -.295E-04 -.772E-05
0.764E+01 0.884E+00 0.518E+02 -.818E+01 0.902E+00 -.542E+02 0.543E+00 -.179E+01 0.249E+01 0.258E-04 -.384E-04 -.319E-05
0.385E+02 -.322E+01 -.270E+02 -.408E+02 0.524E+01 0.272E+02 0.231E+01 -.202E+01 -.206E+00 -.323E-04 -.610E-05 -.207E-05
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.402E+00 -.189E-04 -.320E-04 -.286E-04
-.277E+02 -.579E+02 -.549E+02 0.290E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.167E+01 0.239E-04 0.819E-04 0.967E-05
-.752E+02 0.570E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.565E+01 0.413E+01 -.148E+01 0.805E-04 -.542E-04 -.445E-05
-.699E+02 0.114E+02 0.647E+02 0.751E+02 -.991E+01 -.695E+02 -.516E+01 -.154E+01 0.478E+01 -.575E-04 -.154E-04 0.665E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.236E-04 0.766E-04 -.556E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.588E+02 -.321E+02 -.426E-13 -.128E-12 -.171E-12 -.393E+02 0.588E+02 0.322E+02 -.812E-03 -.298E-02 0.316E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15225 10.57454 4.64747 0.005456 0.000429 0.001836
7.71172 7.97139 3.91510 -0.006532 -0.001060 0.004053
3.80552 9.14954 3.16649 -0.002507 0.001492 -0.000241
19.65294 12.74178 7.54242 0.007001 0.003312 -0.006821
16.75585 11.58837 7.56081 0.003121 -0.008262 0.018045
18.15489 15.48439 7.54092 0.002124 0.006909 -0.000166
7.77050 9.83513 4.02097 -0.005150 -0.006073 -0.005650
4.75122 10.74421 3.43299 -0.003613 -0.000392 -0.000416
10.51511 10.81871 5.16142 -0.008606 0.003032 -0.001528
13.18946 9.52861 5.17225 0.006161 0.002919 -0.001287
10.94609 8.47688 7.02773 0.003082 -0.011120 0.000315
18.46826 11.46517 6.82415 0.009178 -0.001503 0.006947
19.58202 14.47484 6.86997 0.003992 0.007487 0.003109
19.37756 8.41322 6.76956 0.022343 0.005627 0.017472
17.43256 6.38423 5.71341 -0.021650 0.037953 0.008721
17.27654 7.30264 8.63525 0.054704 0.008006 0.105144
8.14882 10.49728 2.55401 -0.001972 -0.004694 -0.006278
8.97056 10.23968 5.08469 0.005139 0.000926 0.001615
5.48624 11.25962 2.01846 -0.005404 -0.000645 -0.006949
3.69147 11.96760 3.83654 -0.004111 -0.002939 0.006879
18.39914 11.63139 5.17950 -0.013851 -0.007549 0.006596
19.06009 9.97049 7.18818 0.000962 0.007689 -0.004925
19.45258 14.26011 5.21270 -0.000350 -0.001765 -0.001757
21.01064 15.30276 7.10434 -0.006152 -0.000975 -0.007298
11.55722 9.56061 5.78558 0.000228 0.000063 0.004978
10.07146 9.23205 8.30875 0.002346 0.002604 0.005834
13.84887 11.12281 5.26512 0.000705 -0.007106 -0.018565
18.01853 7.36950 7.04251 -0.006024 -0.021758 -0.062719
18.33422 7.67828 9.94202 -0.003072 0.006834 -0.020517
18.48158 5.13102 5.15384 -0.003553 -0.016702 -0.000945
5.80448 10.00200 5.52470 -0.001150 0.002613 -0.001913
6.38806 11.59100 5.01011 0.000307 0.003685 -0.003129
7.38289 10.89884 2.09212 0.003488 -0.001150 -0.001069
7.55710 7.51130 4.90252 -0.002849 -0.004553 0.002935
8.66315 7.59056 3.51368 0.002314 -0.001651 0.000674
6.90857 7.62898 3.24467 -0.000444 0.004407 0.001321
3.01010 9.27363 2.41554 0.000885 0.001177 0.000568
3.33948 8.79476 4.09931 -0.003227 0.000563 -0.001252
4.47808 8.35370 2.81216 -0.002981 -0.000701 0.000451
4.93194 11.72255 1.37041 -0.002511 -0.000588 0.003009
2.84004 11.71981 4.22771 0.003156 -0.001216 0.000916
11.00619 11.21813 3.81320 0.004506 0.004127 -0.001099
10.48055 11.99544 6.07699 0.001181 0.004163 0.004498
13.91012 8.48101 5.96146 -0.001212 -0.004632 -0.003258
13.25321 9.18255 3.72099 -0.002710 -0.005991 -0.007746
10.00144 7.49340 6.42376 0.006218 0.003978 -0.001480
12.12970 7.79120 7.61712 0.001465 0.001778 -0.002461
9.12311 9.56203 8.14454 -0.006935 -0.002762 -0.005125
10.55143 9.84040 8.96859 -0.004336 0.000484 -0.001371
14.53524 11.42239 4.57582 -0.000037 -0.005385 -0.003315
14.02352 11.56698 6.16335 -0.005986 0.004650 0.007090
19.52934 12.77298 8.63855 0.001828 -0.000530 0.004194
20.67524 12.36679 7.35571 0.000394 0.005795 -0.001989
18.76908 12.47805 4.85188 0.002037 0.006600 -0.002220
16.75997 11.38945 8.64304 -0.001376 0.005380 0.002568
16.09470 10.84899 7.08363 0.008362 -0.005121 0.008361
16.32261 12.58727 7.39736 -0.001819 0.003604 0.001706
18.13223 16.49293 7.09960 0.000929 -0.003139 0.002009
18.21645 15.59481 8.63502 -0.000588 0.003112 0.000453
17.19304 15.00114 7.31271 -0.003295 0.001322 0.001874
19.69417 15.00773 4.64338 0.002015 -0.000448 -0.000726
21.02123 16.00327 7.77395 -0.001223 0.003217 0.001251
19.72393 8.31181 5.31847 -0.002458 0.000040 -0.000114
20.55329 8.00558 7.59188 0.000030 0.001567 -0.002171
16.17829 5.74565 6.20679 0.006908 0.005315 -0.001209
17.18623 7.24238 4.52023 0.004395 -0.002376 0.005729
16.16190 8.29060 8.73280 -0.012641 -0.000908 -0.003860
16.76199 5.91415 8.81510 0.000666 -0.006062 -0.007997
18.53121 8.65086 10.16766 -0.010027 -0.035132 -0.013665
19.14517 7.09593 10.14035 -0.026042 0.019649 -0.009064
19.21997 5.35242 4.49062 0.010705 0.002883 -0.017677
18.76799 4.37574 5.77246 -0.001937 -0.010502 -0.001180
-----------------------------------------------------------------------------------
total drift: -0.016284 -0.011974 0.024240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5105497897 eV
energy without entropy= -383.5603529859 energy(sigma->0) = -383.52715086
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 735.808
User time (sec): 666.496
System time (sec): 69.312
Elapsed time (sec): 737.888
Maximum memory used (kb): 1305364.
Average memory used (kb): N/A
Minor page faults: 382134
Major page faults: 0
Voluntary context switches: 13565