iterations/neb0_image07_iter53_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:11:16
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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.272 0.396 0.286- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.649 0.642 0.479- 53 1.10 52 1.10 12 1.85 13 1.87
5 0.558 0.583 0.509- 55 1.08 56 1.08 57 1.13 12 1.83
6 0.590 0.776 0.478- 59 1.10 60 1.10 58 1.10 13 1.89
7 0.274 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.253- 20 1.67 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.64 25 1.75
10 0.447 0.470 0.351- 44 1.50 45 1.50 25 1.72 27 1.78
11 0.379 0.420 0.493- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.608 0.579 0.439- 22 1.64 21 1.65 5 1.83 4 1.85
13 0.640 0.728 0.433- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.632 0.423 0.427- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.566 0.322 0.356- 66 1.48 65 1.49 30 1.73 28 1.78
16 0.561 0.367 0.552- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.286 0.520 0.193- 33 0.98 7 1.65
18 0.312 0.512 0.364- 9 1.64 7 1.65
19 0.198 0.561 0.160- 40 0.97 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.67
21 0.594 0.587 0.333- 54 0.97 12 1.65
22 0.625 0.502 0.455- 12 1.64 14 1.65
23 0.634 0.716 0.322- 61 0.97 13 1.68
24 0.686 0.773 0.446- 62 0.97 13 1.67
25 0.396 0.471 0.406- 10 1.72 9 1.75 11 1.75
26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73
27 0.454 0.558 0.333- 50 1.02 51 1.04 10 1.78
28 0.586 0.372 0.445- 14 1.74 16 1.76 15 1.78
29 0.597 0.386 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73
31 0.209 0.498 0.393- 1 1.10
32 0.228 0.577 0.358- 1 1.10
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.376 0.259- 2 1.10
36 0.246 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.116- 19 0.97
41 0.110 0.582 0.307- 20 0.97
42 0.380 0.558 0.278- 9 1.48
43 0.365 0.596 0.430- 9 1.50
44 0.478 0.433 0.411- 10 1.50
45 0.452 0.439 0.261- 10 1.50
46 0.348 0.369 0.456- 11 1.49
47 0.419 0.387 0.532- 11 1.50
48 0.319 0.475 0.568- 26 1.02
49 0.366 0.489 0.623- 26 1.02
50 0.487 0.565 0.319- 27 1.02
51 0.445 0.584 0.391- 27 1.04
52 0.640 0.643 0.550- 4 1.10
53 0.684 0.628 0.470- 4 1.10
54 0.607 0.625 0.302- 21 0.97
55 0.560 0.586 0.581- 5 1.08
56 0.547 0.534 0.487- 5 1.08
57 0.535 0.623 0.483- 5 1.13
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.463- 6 1.10
61 0.641 0.753 0.283- 23 0.97
62 0.686 0.805 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.49
64 0.671 0.402 0.482- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.558 0.365 0.277- 15 1.48
67 0.524 0.417 0.562- 16 1.50
68 0.544 0.298 0.563- 16 1.49
69 0.602 0.435 0.654- 29 1.02
70 0.624 0.357 0.652- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.221 0.359- 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)
0.220006650 0.526131440 0.333942180
0.272276290 0.395541140 0.286130180
0.142148050 0.454815540 0.235651230
0.648519690 0.641956090 0.478503620
0.558072530 0.582614410 0.508897860
0.590409620 0.776425020 0.477884010
0.273682440 0.488875870 0.292261360
0.173511630 0.534604780 0.253407690
0.363856420 0.537711800 0.367405620
0.447007420 0.470404980 0.351320310
0.378909390 0.419650730 0.493207830
0.608271490 0.578678840 0.439257870
0.639503810 0.727798240 0.432644240
0.631775470 0.422599250 0.426860830
0.565818810 0.321868680 0.355863830
0.561134180 0.367245400 0.551618720
0.286434470 0.520177030 0.193382380
0.312101050 0.511576920 0.364427870
0.197943350 0.561452840 0.159693770
0.138035170 0.595066460 0.281721290
0.594323010 0.586969580 0.333363930
0.625298930 0.501725260 0.454957410
0.633613430 0.716212220 0.322491440
0.686015190 0.772563440 0.446482610
0.396461860 0.471475180 0.406095010
0.350467030 0.458188940 0.579548890
0.454134790 0.557628110 0.333410190
0.585627560 0.371794780 0.445388650
0.596842900 0.386332210 0.637426660
0.600354070 0.258834120 0.317807330
0.208748910 0.497509040 0.392630750
0.228496920 0.576746740 0.358086540
0.261356660 0.542159130 0.163214740
0.267039610 0.372313650 0.351835020
0.304014980 0.376454610 0.259421000
0.245556980 0.378625310 0.241239350
0.115654650 0.461101980 0.185694790
0.126582360 0.437442810 0.297977860
0.164400110 0.414741430 0.212347020
0.179194590 0.583782750 0.116021550
0.109667420 0.582045590 0.307481440
0.379851740 0.557560450 0.277725550
0.365159030 0.596373280 0.429809450
0.478487840 0.433421060 0.411462840
0.452280340 0.439285890 0.260790660
0.347504960 0.369111160 0.455661840
0.419334310 0.386786190 0.532162400
0.319153410 0.475479200 0.568231360
0.366348330 0.489335380 0.622728770
0.487224900 0.564875280 0.319414120
0.445480250 0.583721140 0.390825060
0.640177540 0.642697890 0.550216510
0.683778260 0.628392910 0.469566650
0.607456750 0.624646190 0.301738790
0.559629410 0.585509190 0.580644780
0.546848940 0.533771730 0.487335410
0.535265110 0.622959700 0.482820960
0.589386040 0.827003920 0.448418340
0.592154390 0.782614560 0.550845160
0.558031300 0.752842660 0.462767800
0.640992710 0.753089050 0.283225400
0.685829740 0.805162620 0.494128700
0.642248480 0.417788280 0.329880220
0.670766050 0.401611450 0.482027890
0.524159950 0.289858070 0.389451150
0.557699630 0.365015860 0.277014580
0.524136330 0.417062900 0.561578170
0.543697190 0.298019710 0.563269670
0.602383850 0.435026170 0.654099060
0.623927430 0.357451990 0.652388220
0.625096740 0.270171720 0.274044490
0.609916990 0.220815040 0.358529150
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)
0.22000665 0.52613144 0.33394218
0.27227629 0.39554114 0.28613018
0.14214805 0.45481554 0.23565123
0.64851969 0.64195609 0.47850362
0.55807253 0.58261441 0.50889786
0.59040962 0.77642502 0.47788401
0.27368244 0.48887587 0.29226136
0.17351163 0.53460478 0.25340769
0.36385642 0.53771180 0.36740562
0.44700742 0.47040498 0.35132031
0.37890939 0.41965073 0.49320783
0.60827149 0.57867884 0.43925787
0.63950381 0.72779824 0.43264424
0.63177547 0.42259925 0.42686083
0.56581881 0.32186868 0.35586383
0.56113418 0.36724540 0.55161872
0.28643447 0.52017703 0.19338238
0.31210105 0.51157692 0.36442787
0.19794335 0.56145284 0.15969377
0.13803517 0.59506646 0.28172129
0.59432301 0.58696958 0.33336393
0.62529893 0.50172526 0.45495741
0.63361343 0.71621222 0.32249144
0.68601519 0.77256344 0.44648261
0.39646186 0.47147518 0.40609501
0.35046703 0.45818894 0.57954889
0.45413479 0.55762811 0.33341019
0.58562756 0.37179478 0.44538865
0.59684290 0.38633221 0.63742666
0.60035407 0.25883412 0.31780733
0.20874891 0.49750904 0.39263075
0.22849692 0.57674674 0.35808654
0.26135666 0.54215913 0.16321474
0.26703961 0.37231365 0.35183502
0.30401498 0.37645461 0.25942100
0.24555698 0.37862531 0.24123935
0.11565465 0.46110198 0.18569479
0.12658236 0.43744281 0.29797786
0.16440011 0.41474143 0.21234702
0.17919459 0.58378275 0.11602155
0.10966742 0.58204559 0.30748144
0.37985174 0.55756045 0.27772555
0.36515903 0.59637328 0.42980945
0.47848784 0.43342106 0.41146284
0.45228034 0.43928589 0.26079066
0.34750496 0.36911116 0.45566184
0.41933431 0.38678619 0.53216240
0.31915341 0.47547920 0.56823136
0.36634833 0.48933538 0.62272877
0.48722490 0.56487528 0.31941412
0.44548025 0.58372114 0.39082506
0.64017754 0.64269789 0.55021651
0.68377826 0.62839291 0.46956665
0.60745675 0.62464619 0.30173879
0.55962941 0.58550919 0.58064478
0.54684894 0.53377173 0.48733541
0.53526511 0.62295970 0.48282096
0.58938604 0.82700392 0.44841834
0.59215439 0.78261456 0.55084516
0.55803130 0.75284266 0.46276780
0.64099271 0.75308905 0.28322540
0.68582974 0.80516262 0.49412870
0.64224848 0.41778828 0.32988022
0.67076605 0.40161145 0.48202789
0.52415995 0.28985807 0.38945115
0.55769963 0.36501586 0.27701458
0.52413633 0.41706290 0.56157817
0.54369719 0.29801971 0.56326967
0.60238385 0.43502617 0.65409906
0.62392743 0.35745199 0.65238822
0.62509674 0.27017172 0.27404449
0.60991699 0.22081504 0.35852915
position of ions in cartesian coordinates (Angst):
6.60019950 10.52262880 5.00913270
8.16828870 7.91082280 4.29195270
4.26444150 9.09631080 3.53476845
19.45559070 12.83912180 7.17755430
16.74217590 11.65228820 7.63346790
17.71228860 15.52850040 7.16826015
8.21047320 9.77751740 4.38392040
5.20534890 10.69209560 3.80111535
10.91569260 10.75423600 5.51108430
13.41022260 9.40809960 5.26980465
11.36728170 8.39301460 7.39811745
18.24814470 11.57357680 6.58886805
19.18511430 14.55596480 6.48966360
18.95326410 8.45198500 6.40291245
16.97456430 6.43737360 5.33795745
16.83402540 7.34490800 8.27428080
8.59303410 10.40354060 2.90073570
9.36303150 10.23153840 5.46641805
5.93830050 11.22905680 2.39540655
4.14105510 11.90132920 4.22581935
17.82969030 11.73939160 5.00045895
18.75896790 10.03450520 6.82436115
19.00840290 14.32424440 4.83737160
20.58045570 15.45126880 6.69723915
11.89385580 9.42950360 6.09142515
10.51401090 9.16377880 8.69323335
13.62404370 11.15256220 5.00115285
17.56882680 7.43589560 6.68082975
17.90528700 7.72664420 9.56139990
18.01062210 5.17668240 4.76710995
6.26246730 9.95018080 5.88946125
6.85490760 11.53493480 5.37129810
7.84069980 10.84318260 2.44822110
8.01118830 7.44627300 5.27752530
9.12044940 7.52909220 3.89131500
7.36670940 7.57250620 3.61859025
3.46963950 9.22203960 2.78542185
3.79747080 8.74885620 4.46966790
4.93200330 8.29482860 3.18520530
5.37583770 11.67565500 1.74032325
3.29002260 11.64091180 4.61222160
11.39555220 11.15120900 4.16588325
10.95477090 11.92746560 6.44714175
14.35463520 8.66842120 6.17194260
13.56841020 8.78571780 3.91185990
10.42514880 7.38222320 6.83492760
12.58002930 7.73572380 7.98243600
9.57460230 9.50958400 8.52347040
10.99044990 9.78670760 9.34093155
14.61674700 11.29750560 4.79121180
13.36440750 11.67442280 5.86237590
19.20532620 12.85395780 8.25324765
20.51334780 12.56785820 7.04349975
18.22370250 12.49292380 4.52608185
16.78888230 11.71018380 8.70967170
16.40546820 10.67543460 7.31003115
16.05795330 12.45919400 7.24231440
17.68158120 16.54007840 6.72627510
17.76463170 15.65229120 8.26267740
16.74093900 15.05685320 6.94151700
19.22978130 15.06178100 4.24838100
20.57489220 16.10325240 7.41193050
19.26745440 8.35576560 4.94820330
20.12298150 8.03222900 7.23041835
15.72479850 5.79716140 5.84176725
16.73098890 7.30031720 4.15521870
15.72408990 8.34125800 8.42367255
16.31091570 5.96039420 8.44904505
18.07151550 8.70052340 9.81148590
18.71782290 7.14903980 9.78582330
18.75290220 5.40343440 4.11066735
18.29750970 4.41630080 5.37793725
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2384
Maximum index for augmentation-charges 1424 (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) : 0.1448031E+04 (-0.4424581E+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 = 15029.97625958
-Hartree energ DENC = -20545.78097544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25172759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03102321
eigenvalues EBANDS = -1106.29665374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.03133338 eV
energy without entropy = 1448.00031017 energy(sigma->0) = 1448.02099231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215971E+04 (-0.1139919E+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 = 15029.97625958
-Hartree energ DENC = -20545.78097544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25172759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03295720
eigenvalues EBANDS = -2322.26945195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.06046916 eV
energy without entropy = 232.02751196 energy(sigma->0) = 232.04948342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5985963E+03 (-0.5948074E+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 = 15029.97625958
-Hartree energ DENC = -20545.78097544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25172759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948657
eigenvalues EBANDS = -2920.87223560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.53578512 eV
energy without entropy = -366.57527170 energy(sigma->0) = -366.54894731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6606061E+02 (-0.6581959E+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 = 15029.97625958
-Hartree energ DENC = -20545.78097544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25172759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01835131
eigenvalues EBANDS = -2986.91171022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.59639500 eV
energy without entropy = -432.61474631 energy(sigma->0) = -432.60251210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1432345E+01 (-0.1429769E+01)
number of electron 183.9999981 magnetization
augmentation part 8.2811828 magnetization
Broyden mixing:
rms(total) = 0.42695E+01 rms(broyden)= 0.42670E+01
rms(prec ) = 0.44296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -20545.78097544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25172759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01837350
eigenvalues EBANDS = -2988.34407773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.02874032 eV
energy without entropy = -434.04711382 energy(sigma->0) = -434.03486482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590885E+02 (-0.1499830E+02)
number of electron 183.9999985 magnetization
augmentation part 6.3705624 magnetization
Broyden mixing:
rms(total) = 0.20864E+01 rms(broyden)= 0.20856E+01
rms(prec ) = 0.21245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -20974.68817797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.51331310
PAW double counting = 10139.05862206 -9993.57064500
entropy T*S EENTRO = 0.04735426
eigenvalues EBANDS = -2533.69832309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11989146 eV
energy without entropy = -388.16724572 energy(sigma->0) = -388.13567621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3436930E+01 (-0.1320840E+01)
number of electron 183.9999987 magnetization
augmentation part 6.0883729 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21116.42571726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59685626
PAW double counting = 15041.77410019 -14896.99001470
entropy T*S EENTRO = 0.02972283
eigenvalues EBANDS = -2395.88587396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68296145 eV
energy without entropy = -384.71268429 energy(sigma->0) = -384.69286906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460936E+01 (-0.2443337E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1773258 magnetization
Broyden mixing:
rms(total) = 0.44218E+00 rms(broyden)= 0.44210E+00
rms(prec ) = 0.46220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.2275 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21191.01652360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60747774
PAW double counting = 17283.10196126 -17138.53599384
entropy T*S EENTRO = 0.04312318
eigenvalues EBANDS = -2323.64003517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22202524 eV
energy without entropy = -383.26514842 energy(sigma->0) = -383.23639964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5377928E+00 (-0.1780765E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1613865 magnetization
Broyden mixing:
rms(total) = 0.13932E+00 rms(broyden)= 0.13914E+00
rms(prec ) = 0.15765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
2.3074 1.0477 1.0477 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21272.13196345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59035219
PAW double counting = 18919.59581063 -18775.31677047
entropy T*S EENTRO = 0.03467557
eigenvalues EBANDS = -2245.67430211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68423247 eV
energy without entropy = -382.71890804 energy(sigma->0) = -382.69579099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7645479E-01 (-0.3416129E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1422245 magnetization
Broyden mixing:
rms(total) = 0.11076E+00 rms(broyden)= 0.11062E+00
rms(prec ) = 0.12773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.2757 1.1806 0.8432 0.8432 0.7209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21292.03751645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22262591
PAW double counting = 19066.34622442 -18922.05972362
entropy T*S EENTRO = 0.03665099
eigenvalues EBANDS = -2226.33400410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60777767 eV
energy without entropy = -382.64442867 energy(sigma->0) = -382.61999467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2273190E-01 (-0.2543095E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1454349 magnetization
Broyden mixing:
rms(total) = 0.73881E-01 rms(broyden)= 0.73732E-01
rms(prec ) = 0.90282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.2668 1.3222 1.0172 1.0172 0.8795 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21300.48328224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34434631
PAW double counting = 19052.44118708 -18908.11802919
entropy T*S EENTRO = 0.04728593
eigenvalues EBANDS = -2218.03451885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58504578 eV
energy without entropy = -382.63233171 energy(sigma->0) = -382.60080775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2960976E-01 (-0.3048485E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1437600 magnetization
Broyden mixing:
rms(total) = 0.55483E-01 rms(broyden)= 0.55457E-01
rms(prec ) = 0.70712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.1058 2.1058 1.1263 1.1263 0.8339 0.5639 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21314.33009783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60543967
PAW double counting = 19062.63132272 -18918.26879960
entropy T*S EENTRO = 0.05360677
eigenvalues EBANDS = -2204.46487293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55543602 eV
energy without entropy = -382.60904279 energy(sigma->0) = -382.57330494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1679503E-01 (-0.1508376E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1374976 magnetization
Broyden mixing:
rms(total) = 0.72308E-01 rms(broyden)= 0.72145E-01
rms(prec ) = 0.82999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.2440 2.2440 1.0554 1.0554 0.9555 0.9555 0.4399 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21333.30899872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89806368
PAW double counting = 19031.65638241 -18887.24039163
entropy T*S EENTRO = 0.04872011
eigenvalues EBANDS = -2185.81038201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53864098 eV
energy without entropy = -382.58736109 energy(sigma->0) = -382.55488102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6729528E-02 (-0.7282584E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1367466 magnetization
Broyden mixing:
rms(total) = 0.41600E-01 rms(broyden)= 0.41385E-01
rms(prec ) = 0.51246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.3364 2.3364 1.0696 1.0696 0.9984 0.9984 0.4434 0.4434 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21341.61651025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03696312
PAW double counting = 19029.94516702 -18885.51776779
entropy T*S EENTRO = 0.05379765
eigenvalues EBANDS = -2177.65152640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53191146 eV
energy without entropy = -382.58570911 energy(sigma->0) = -382.54984401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2013709E-02 (-0.1782263E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1352174 magnetization
Broyden mixing:
rms(total) = 0.31346E-01 rms(broyden)= 0.31273E-01
rms(prec ) = 0.40029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
2.6068 2.6068 1.1494 1.1494 1.0099 1.0099 0.6254 0.6254 0.4073 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21349.20976425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15002528
PAW double counting = 19025.70665663 -18881.26910328
entropy T*S EENTRO = 0.05122079
eigenvalues EBANDS = -2170.17689809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52989775 eV
energy without entropy = -382.58111854 energy(sigma->0) = -382.54697134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2391153E-02 (-0.1551263E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1367968 magnetization
Broyden mixing:
rms(total) = 0.26316E-01 rms(broyden)= 0.26199E-01
rms(prec ) = 0.32445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
3.1964 2.5400 1.1367 1.1367 1.0570 1.0570 0.9667 0.5458 0.5458 0.4059
0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21360.60403263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28880792
PAW double counting = 19013.15018144 -18868.69368450
entropy T*S EENTRO = 0.05390339
eigenvalues EBANDS = -2158.94542970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53228890 eV
energy without entropy = -382.58619229 energy(sigma->0) = -382.55025670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5321509E-02 (-0.4148282E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1348321 magnetization
Broyden mixing:
rms(total) = 0.27282E-01 rms(broyden)= 0.27210E-01
rms(prec ) = 0.31820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
3.5897 2.5185 1.3055 1.3055 1.0959 1.0959 1.0100 0.6741 0.5293 0.5293
0.4249 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21368.36718621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35731003
PAW double counting = 18994.40841951 -18849.94119107
entropy T*S EENTRO = 0.04975875
eigenvalues EBANDS = -2151.26268659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53761041 eV
energy without entropy = -382.58736915 energy(sigma->0) = -382.55419666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9401981E-02 (-0.4597802E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1347989 magnetization
Broyden mixing:
rms(total) = 0.10077E-01 rms(broyden)= 0.10005E-01
rms(prec ) = 0.13168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
4.5666 2.4657 2.0645 1.0902 1.0902 1.0733 1.0733 0.8160 0.8160 0.5285
0.5285 0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21376.30273486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41382227
PAW double counting = 18984.18065532 -18839.70979898
entropy T*S EENTRO = 0.05089450
eigenvalues EBANDS = -2143.39781583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54701239 eV
energy without entropy = -382.59790689 energy(sigma->0) = -382.56397722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9428743E-02 (-0.2600515E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1349661 magnetization
Broyden mixing:
rms(total) = 0.10708E-01 rms(broyden)= 0.10674E-01
rms(prec ) = 0.12243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
4.9185 2.3869 2.2917 1.1822 1.1822 1.1470 1.1470 0.9679 0.7819 0.7819
0.5334 0.5334 0.4205 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21382.85281804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45408291
PAW double counting = 18980.63033282 -18836.15863967
entropy T*S EENTRO = 0.05221579
eigenvalues EBANDS = -2136.89958011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55644113 eV
energy without entropy = -382.60865692 energy(sigma->0) = -382.57384640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7854980E-02 (-0.1046083E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1343719 magnetization
Broyden mixing:
rms(total) = 0.68147E-02 rms(broyden)= 0.68088E-02
rms(prec ) = 0.77916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
5.5378 2.5356 2.5356 1.4353 1.4353 1.0892 1.0516 1.0516 0.7979 0.7979
0.7009 0.5290 0.5290 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21384.99246269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45412431
PAW double counting = 18983.32284616 -18838.85174988
entropy T*S EENTRO = 0.05146830
eigenvalues EBANDS = -2134.76648748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56429611 eV
energy without entropy = -382.61576441 energy(sigma->0) = -382.58145221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5584844E-02 (-0.2704742E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1340865 magnetization
Broyden mixing:
rms(total) = 0.49810E-02 rms(broyden)= 0.49788E-02
rms(prec ) = 0.56658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
6.4576 2.9701 2.3656 1.4522 1.4086 1.4086 1.0120 1.0120 0.8561 0.8561
0.8253 0.8253 0.5315 0.5315 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21386.55787858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45239443
PAW double counting = 18987.24986484 -18842.77849576
entropy T*S EENTRO = 0.05142987
eigenvalues EBANDS = -2133.20516093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56988096 eV
energy without entropy = -382.62131083 energy(sigma->0) = -382.58702425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3948508E-02 (-0.2262466E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1343813 magnetization
Broyden mixing:
rms(total) = 0.30489E-02 rms(broyden)= 0.30369E-02
rms(prec ) = 0.35343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
6.9653 3.3327 2.3611 1.9748 1.2432 1.2432 1.1648 1.1648 0.9175 0.9175
0.8103 0.8103 0.7288 0.5309 0.5309 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21387.42806165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44503195
PAW double counting = 18988.19468498 -18843.72184664
entropy T*S EENTRO = 0.05129919
eigenvalues EBANDS = -2132.33290248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57382946 eV
energy without entropy = -382.62512866 energy(sigma->0) = -382.59092919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2967268E-02 (-0.1494761E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1344521 magnetization
Broyden mixing:
rms(total) = 0.19759E-02 rms(broyden)= 0.19694E-02
rms(prec ) = 0.22553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
7.3190 3.4623 2.2622 2.2622 1.4647 1.4647 1.1773 1.1773 1.0033 1.0033
0.8029 0.8029 0.8307 0.7900 0.5309 0.5309 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21387.80228054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44066386
PAW double counting = 18991.13127852 -18846.65847082
entropy T*S EENTRO = 0.05156467
eigenvalues EBANDS = -2131.95751760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57679673 eV
energy without entropy = -382.62836140 energy(sigma->0) = -382.59398495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1503061E-02 (-0.5184834E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1344034 magnetization
Broyden mixing:
rms(total) = 0.16286E-02 rms(broyden)= 0.16284E-02
rms(prec ) = 0.18487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
7.7586 4.1507 2.3230 2.3230 1.9733 1.1443 1.1443 1.2177 1.2177 0.9470
0.9470 0.9747 0.8180 0.8180 0.7718 0.5308 0.5308 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21387.97173903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43843188
PAW double counting = 18991.12407880 -18846.65108079
entropy T*S EENTRO = 0.05155345
eigenvalues EBANDS = -2131.78750927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57829979 eV
energy without entropy = -382.62985324 energy(sigma->0) = -382.59548427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1207401E-02 (-0.5858283E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1343588 magnetization
Broyden mixing:
rms(total) = 0.99948E-03 rms(broyden)= 0.99683E-03
rms(prec ) = 0.11450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
8.0066 4.5197 2.5103 2.5103 1.5882 1.5882 1.0902 1.0902 1.0764 1.0764
1.1117 0.9562 0.9562 0.8116 0.8116 0.7560 0.5309 0.5309 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.08255636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43708142
PAW double counting = 18992.01897873 -18847.54627294
entropy T*S EENTRO = 0.05158306
eigenvalues EBANDS = -2131.67628627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57950719 eV
energy without entropy = -382.63109026 energy(sigma->0) = -382.59670155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3726973E-03 (-0.1630575E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1343276 magnetization
Broyden mixing:
rms(total) = 0.69268E-03 rms(broyden)= 0.69034E-03
rms(prec ) = 0.76183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
8.1550 4.7134 2.6053 2.6053 1.8405 1.8405 1.1593 1.1593 1.1973 1.1973
1.0830 0.9262 0.9262 0.5309 0.5309 0.4207 0.4207 0.7987 0.7987 0.7371
0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.11655551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43644571
PAW double counting = 18991.68079717 -18847.20795959
entropy T*S EENTRO = 0.05149213
eigenvalues EBANDS = -2131.64206498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57987989 eV
energy without entropy = -382.63137202 energy(sigma->0) = -382.59704393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2112192E-03 (-0.6712934E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1343565 magnetization
Broyden mixing:
rms(total) = 0.58484E-03 rms(broyden)= 0.58455E-03
rms(prec ) = 0.63993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
8.2888 5.1071 2.6450 2.6450 2.0445 2.0445 1.2302 1.0404 1.0404 1.1284
1.1284 1.0574 1.0574 0.8115 0.8115 0.8337 0.8337 0.7623 0.5309 0.5309
0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.13329953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43603656
PAW double counting = 18991.20146098 -18846.72854624
entropy T*S EENTRO = 0.05147366
eigenvalues EBANDS = -2131.62518172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58009111 eV
energy without entropy = -382.63156477 energy(sigma->0) = -382.59724900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1209948E-03 (-0.3502920E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1343375 magnetization
Broyden mixing:
rms(total) = 0.41082E-03 rms(broyden)= 0.41043E-03
rms(prec ) = 0.45572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.4748 5.5977 3.2636 2.4448 2.0609 2.0609 1.4358 1.2535 1.2535 1.1447
1.1447 1.1443 0.9457 0.9457 0.5309 0.5309 0.4207 0.4207 0.8160 0.8160
0.8869 0.7451 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.14926641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43615293
PAW double counting = 18991.10839106 -18846.63557347
entropy T*S EENTRO = 0.05146583
eigenvalues EBANDS = -2131.60934723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58021210 eV
energy without entropy = -382.63167794 energy(sigma->0) = -382.59736738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8381511E-04 (-0.5037885E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1343124 magnetization
Broyden mixing:
rms(total) = 0.21919E-03 rms(broyden)= 0.21811E-03
rms(prec ) = 0.24060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
8.5191 5.8070 3.2687 2.5081 2.1351 2.1351 1.1606 1.1606 1.2735 1.2735
1.1583 1.1583 0.4207 0.4207 0.5309 0.5309 0.9441 0.9441 0.8040 0.8040
0.9692 0.8894 0.7747 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.16911345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43646272
PAW double counting = 18991.01704931 -18846.54430454
entropy T*S EENTRO = 0.05151039
eigenvalues EBANDS = -2131.58986553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58029592 eV
energy without entropy = -382.63180631 energy(sigma->0) = -382.59746605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1539493E-04 (-0.1247852E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1343087 magnetization
Broyden mixing:
rms(total) = 0.21994E-03 rms(broyden)= 0.21986E-03
rms(prec ) = 0.24008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
8.5505 5.8886 3.2070 2.4515 2.1968 2.1968 1.2385 1.2385 1.4676 1.2642
1.2642 1.0854 1.0854 0.5309 0.5309 0.4207 0.4207 0.9361 0.9361 0.8090
0.8090 0.8944 0.8944 0.7454 0.7454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.16781238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43622404
PAW double counting = 18990.98983284 -18846.51706750
entropy T*S EENTRO = 0.05149845
eigenvalues EBANDS = -2131.59095193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58031131 eV
energy without entropy = -382.63180977 energy(sigma->0) = -382.59747747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1433919E-04 (-0.5839556E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1343174 magnetization
Broyden mixing:
rms(total) = 0.13031E-03 rms(broyden)= 0.13023E-03
rms(prec ) = 0.14697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
8.5704 5.9711 3.2552 2.4972 2.2876 2.2876 1.7232 1.2201 1.2201 1.1978
1.1978 0.4207 0.4207 0.5309 0.5309 0.9650 0.9650 1.1263 1.1263 1.1304
0.8142 0.8142 0.9437 0.9437 0.7406 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.17035911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43617862
PAW double counting = 18991.00934874 -18846.53658412
entropy T*S EENTRO = 0.05150361
eigenvalues EBANDS = -2131.58837858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58032565 eV
energy without entropy = -382.63182927 energy(sigma->0) = -382.59749352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2328836E-04 (-0.5834362E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1343250 magnetization
Broyden mixing:
rms(total) = 0.70495E-04 rms(broyden)= 0.70310E-04
rms(prec ) = 0.79826E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
8.6968 6.3157 3.6269 2.7210 2.3965 2.2276 2.2276 1.2497 1.2497 1.3129
1.3129 1.3354 0.4207 0.4207 0.5309 0.5309 0.9576 0.9576 1.0393 1.0393
0.8136 0.8136 0.9555 0.8643 0.8643 0.7546 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.17646243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43617698
PAW double counting = 18990.97066196 -18846.49789865
entropy T*S EENTRO = 0.05150235
eigenvalues EBANDS = -2131.58229434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58034894 eV
energy without entropy = -382.63185129 energy(sigma->0) = -382.59751639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1148930E-04 (-0.4025572E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1343260 magnetization
Broyden mixing:
rms(total) = 0.80237E-04 rms(broyden)= 0.79999E-04
rms(prec ) = 0.87330E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
8.7986 6.5501 4.2228 2.7691 2.6047 2.2617 2.2617 1.2831 1.2831 1.2427
1.2427 1.0848 1.0848 1.1557 1.1557 0.4207 0.4207 0.5309 0.5309 0.9480
0.9480 0.9815 0.8098 0.8098 0.8795 0.8795 0.7393 0.7393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.18007773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43617631
PAW double counting = 18990.96314533 -18846.49038977
entropy T*S EENTRO = 0.05149881
eigenvalues EBANDS = -2131.57867857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58036043 eV
energy without entropy = -382.63185925 energy(sigma->0) = -382.59752670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4715883E-05 (-0.1915086E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1343260 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.97625958
-Hartree energ DENC = -21388.18255126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43622200
PAW double counting = 18990.97095447 -18846.49820172
entropy T*S EENTRO = 0.05150081
eigenvalues EBANDS = -2131.57625463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58036515 eV
energy without entropy = -382.63186596 energy(sigma->0) = -382.59753209
--------------------------------------------------------------------------------------------------------
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 -57.4971 2 -57.3924 3 -57.9262 4 -57.6680 5 -57.4131
6 -58.0510 7 -92.9971 8 -93.4417 9 -92.9939 10 -92.8780
11 -92.8007 12 -93.0722 13 -93.6467 14 -93.1415 15 -92.8894
16 -92.7926 17 -79.3259 18 -79.6768 19 -80.3959 20 -80.1865
21 -79.6656 22 -79.7580 23 -80.4631 24 -80.2622 25 -71.9705
26 -72.2376 27 -72.2235 28 -71.9672 29 -72.2093 30 -72.3417
31 -41.6536 32 -41.5467 33 -43.3619 34 -41.1747 35 -41.1410
36 -41.2516 37 -41.7404 38 -41.7718 39 -41.7009 40 -44.6983
41 -44.6251 42 -39.6546 43 -39.8529 44 -39.7834 45 -39.8637
46 -39.6526 47 -39.7912 48 -42.9357 49 -42.9401 50 -42.7858
51 -42.8059 52 -41.8483 53 -41.7294 54 -43.7797 55 -41.5810
56 -41.5428 57 -41.1274 58 -41.7902 59 -41.8095 60 -41.7332
61 -44.8048 62 -44.7316 63 -39.9541 64 -39.7679 65 -39.8999
66 -39.9191 67 -39.6695 68 -39.8395 69 -42.9289 70 -42.9039
71 -43.0553 72 -43.0757
E-fermi : -5.2107 XC(G=0): -1.0244 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0224 2.00000
2 -24.9597 2.00000
3 -24.5018 2.00000
4 -24.3993 2.00000
5 -24.2504 2.00000
6 -24.0612 2.00000
7 -23.6815 2.00000
8 -23.5199 2.00000
9 -20.6589 2.00000
10 -20.5261 2.00000
11 -20.3439 2.00000
12 -20.3361 2.00000
13 -19.5275 2.00000
14 -19.5173 2.00000
15 -17.3312 2.00000
16 -17.1946 2.00000
17 -16.8728 2.00000
18 -16.6618 2.00000
19 -16.4055 2.00000
20 -16.2376 2.00000
21 -13.6948 2.00000
22 -13.5610 2.00000
23 -13.3897 2.00000
24 -13.2109 2.00000
25 -12.8499 2.00000
26 -12.7781 2.00000
27 -12.5406 2.00000
28 -12.4538 2.00000
29 -12.3565 2.00000
30 -12.1082 2.00000
31 -11.8121 2.00000
32 -11.5456 2.00000
33 -11.4562 2.00000
34 -11.3423 2.00000
35 -11.3222 2.00000
36 -11.2666 2.00000
37 -10.5392 2.00000
38 -10.4238 2.00000
39 -10.3352 2.00000
40 -10.1476 2.00000
41 -10.0631 2.00000
42 -9.8960 2.00000
43 -9.8533 2.00000
44 -9.7652 2.00000
45 -9.7517 2.00000
46 -9.5983 2.00000
47 -9.5474 2.00000
48 -9.5226 2.00000
49 -9.4851 2.00000
50 -9.3707 2.00000
51 -9.2010 2.00000
52 -9.1628 2.00000
53 -9.0838 2.00000
54 -9.0294 2.00000
55 -8.9978 2.00000
56 -8.9170 2.00000
57 -8.7792 2.00000
58 -8.7100 2.00000
59 -8.6198 2.00000
60 -8.5901 2.00000
61 -8.5170 2.00000
62 -8.3494 2.00000
63 -8.1673 2.00000
64 -8.1495 2.00000
65 -8.1367 2.00000
66 -8.0387 2.00000
67 -7.8888 2.00000
68 -7.8814 2.00000
69 -7.7997 2.00000
70 -7.7490 2.00000
71 -7.6007 2.00000
72 -7.4984 2.00000
73 -7.4384 2.00000
74 -7.3353 2.00000
75 -7.2119 2.00000
76 -7.1837 2.00000
77 -7.1404 2.00000
78 -6.9787 2.00000
79 -6.9119 2.00000
80 -6.8604 2.00000
81 -6.7922 2.00000
82 -6.6865 2.00000
83 -6.5786 2.00000
84 -6.5118 2.00000
85 -6.0977 2.00000
86 -5.9663 2.00000
87 -5.9029 2.00001
88 -5.7177 2.00198
89 -5.4763 2.06806
90 -5.4040 2.04263
91 -5.3815 2.00525
92 -5.3406 1.88207
93 -0.8240 -0.00000
94 -0.7371 -0.00000
95 -0.4226 -0.00000
96 -0.3141 -0.00000
97 -0.2262 -0.00000
98 -0.1131 -0.00000
99 -0.0822 -0.00000
100 -0.0194 -0.00000
101 0.1421 0.00000
102 0.1788 0.00000
103 0.2510 0.00000
104 0.3182 0.00000
105 0.3791 0.00000
106 0.4019 0.00000
107 0.5015 0.00000
108 0.5148 0.00000
109 0.5474 0.00000
110 0.5921 0.00000
111 0.6148 0.00000
112 0.6738 0.00000
113 0.6957 0.00000
114 0.7107 0.00000
115 0.7627 0.00000
116 0.7962 0.00000
117 0.8013 0.00000
118 0.8285 0.00000
119 0.8464 0.00000
120 0.8845 0.00000
121 0.8955 0.00000
122 0.9218 0.00000
123 0.9745 0.00000
124 1.0227 0.00000
125 1.0618 0.00000
126 1.0832 0.00000
127 1.1019 0.00000
128 1.1147 0.00000
129 1.1420 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.990 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.436 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.643 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.001 0.005 -18.634 0.003
0.003 0.004 0.005 -0.001 8.424 -0.010 0.003 -18.620
total augmentation occupancy for first ion, spin component: 1
7.297 -3.099 0.095 0.196 -0.030 0.014 0.031 -0.005
-3.099 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003
0.095 -0.071 1.591 -0.002 -0.006 0.138 -0.003 0.006
0.196 -0.156 -0.002 1.590 0.006 -0.003 0.132 -0.001
-0.030 0.030 -0.006 0.006 1.613 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 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 4685.19562 4506.50957 5838.25850 610.32794 -517.16018 1173.97258
Hartree 6658.81411 6632.67629 8096.69222 554.31835 -442.87054 1158.96089
E(xc) -723.82717 -724.32542 -724.25484 0.07614 -0.29351 -0.18539
Local -13326.33493-13131.56060-15909.28811 -1165.03094 940.35796 -2338.70361
n-local -65.22410 -61.73593 -62.26617 -1.52890 0.42222 -1.95144
augment 10.72170 10.30027 9.78511 -0.19082 1.39969 0.02888
Kinetic 2744.24555 2743.38775 2726.26154 5.34762 17.37934 8.68565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6464798 -11.9853246 -12.0490088 3.3193959 -0.7650095 0.8075689
in kB -0.6491452 -2.1336239 -2.1449610 0.5909179 -0.1361868 0.1437632
external PRESSURE = -1.6425767 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.314E+02 -.106E+03 -.105E+03 0.301E+02 0.103E+03 -.100E+01 0.128E+01 0.329E+01 0.532E-04 -.184E-04 0.510E-04
0.634E+02 0.185E+03 0.268E+02 -.631E+02 -.182E+03 -.265E+02 -.319E+00 -.303E+01 -.308E+00 0.587E-04 0.220E-05 0.209E-04
0.159E+03 0.113E+03 0.260E+02 -.157E+03 -.110E+03 -.258E+02 -.173E+01 -.259E+01 -.226E+00 0.592E-04 -.138E-05 0.199E-04
-.161E+03 -.299E+02 -.908E+02 0.159E+03 0.299E+02 0.880E+02 0.145E+01 0.401E+00 0.284E+01 -.318E-04 -.571E-04 0.411E-04
0.679E+02 -.690E+02 -.129E+03 -.654E+02 0.707E+02 0.128E+03 -.333E+01 -.565E+00 -.307E+00 -.119E-04 -.353E-04 0.767E-04
0.526E+02 -.148E+03 -.608E+02 -.505E+02 0.147E+03 0.595E+02 -.206E+01 0.175E+01 0.124E+01 -.271E-04 -.108E-03 0.703E-04
0.916E+02 0.582E+02 0.242E+01 -.938E+02 -.597E+02 -.351E+01 0.202E+01 0.148E+01 0.970E+00 0.687E-04 0.113E-05 0.241E-04
0.123E+03 0.232E+02 -.187E+02 -.123E+03 -.260E+02 0.207E+02 -.675E-01 0.282E+01 -.193E+01 0.549E-04 -.189E-04 0.404E-04
-.738E+01 -.159E+03 0.133E+02 0.829E+01 0.160E+03 -.159E+02 -.127E+01 -.159E+01 0.247E+01 -.121E-04 -.523E-04 0.722E-04
-.644E+02 0.104E+03 0.819E+02 0.654E+02 -.104E+03 -.809E+02 -.623E+00 0.312E+00 -.867E+00 -.908E-04 0.380E-04 0.357E-04
0.184E+02 0.163E+03 -.874E+02 -.188E+02 -.165E+03 0.884E+02 0.265E+00 0.219E+01 -.852E+00 -.167E-03 0.170E-03 0.201E-03
-.720E+02 -.544E+02 -.424E+02 0.702E+02 0.574E+02 0.450E+02 0.198E+01 -.312E+01 -.257E+01 0.210E-04 -.418E-04 0.116E-03
-.432E+02 -.907E+02 -.526E+02 0.421E+02 0.904E+02 0.550E+02 0.113E+01 0.430E+00 -.244E+01 0.137E-04 -.859E-04 0.193E-04
-.206E+03 0.107E+03 0.555E+02 0.209E+03 -.109E+03 -.569E+02 -.245E+01 0.237E+01 0.164E+01 0.229E-03 0.316E-03 0.224E-03
0.454E+02 0.102E+03 0.887E+02 -.474E+02 -.102E+03 -.907E+02 0.207E+01 0.725E+00 0.232E+01 -.516E-03 0.397E-03 0.884E-04
0.668E+02 0.117E+03 -.101E+03 -.681E+02 -.117E+03 0.103E+03 0.124E+01 0.987E-01 -.203E+01 0.247E-03 0.154E-03 0.810E-03
-.730E+02 -.559E+02 0.269E+03 0.108E+03 0.511E+02 -.280E+03 -.355E+02 0.485E+01 0.111E+02 0.780E-04 -.678E-04 0.565E-04
0.964E+02 -.674E+02 -.117E+03 -.105E+03 0.662E+02 0.136E+03 0.791E+01 0.118E+01 -.185E+02 0.107E-03 -.616E-04 0.933E-04
0.723E+02 -.117E+03 0.243E+03 -.382E+02 0.110E+03 -.241E+03 -.341E+02 0.762E+01 -.205E+01 0.748E-04 -.100E-03 0.409E-04
0.243E+03 -.228E+03 -.544E+02 -.227E+03 0.262E+03 0.466E+02 -.157E+02 -.335E+02 0.784E+01 0.941E-04 -.798E-04 0.861E-04
0.424E+01 0.461E+01 0.275E+03 -.272E+02 -.309E+02 -.287E+03 0.228E+02 0.261E+02 0.117E+02 0.660E-04 0.857E-04 0.443E-04
-.237E+03 0.566E+02 -.618E+02 0.243E+03 -.563E+02 0.745E+02 -.599E+01 -.718E+00 -.127E+02 0.764E-04 0.136E-03 0.230E-03
-.827E+02 -.115E+03 0.255E+03 0.717E+02 0.818E+02 -.260E+03 0.111E+02 0.330E+02 0.488E+01 -.133E-04 -.142E-03 -.433E-04
-.307E+03 -.186E+03 -.157E+02 0.333E+03 0.175E+03 -.985E+01 -.263E+02 0.111E+02 0.255E+02 -.584E-04 -.192E-03 0.205E-04
0.228E+01 0.734E+02 -.251E+02 -.306E+01 -.751E+02 0.270E+02 0.577E+00 0.174E+01 -.202E+01 -.759E-04 0.615E-04 0.179E-03
0.972E+02 0.424E+02 -.208E+03 -.960E+02 -.583E+02 0.212E+03 -.106E+01 0.159E+02 -.387E+01 -.239E-04 -.981E-04 0.999E-05
-.871E+01 -.144E+03 0.122E+03 -.609E+01 0.145E+03 -.140E+03 0.156E+02 -.227E+01 0.186E+02 -.100E-03 -.944E-05 0.217E-04
-.469E+02 0.129E+03 0.565E+01 0.457E+02 -.130E+03 -.568E+01 0.119E+01 0.493E+00 -.294E+00 -.590E-04 0.380E-03 0.640E-03
-.784E+02 0.847E+02 -.212E+03 0.662E+02 -.899E+02 0.216E+03 0.124E+02 0.520E+01 -.429E+01 -.172E-03 0.863E-05 0.350E-03
-.752E+02 0.185E+03 0.103E+03 0.610E+02 -.186E+03 -.109E+03 0.141E+02 0.141E+01 0.621E+01 0.189E-03 0.135E-03 0.187E-03
0.453E+02 0.279E+02 -.723E+02 -.469E+02 -.306E+02 0.766E+02 0.157E+01 0.270E+01 -.423E+01 0.912E-05 0.177E-05 0.151E-04
0.104E+02 -.742E+02 -.427E+02 -.921E+01 0.790E+02 0.445E+02 -.122E+01 -.482E+01 -.178E+01 0.923E-05 -.131E-04 0.142E-04
0.460E+02 -.491E+02 0.775E+02 -.519E+02 0.526E+02 -.813E+02 0.599E+01 -.361E+01 0.385E+01 0.323E-04 -.226E-04 0.158E-04
0.281E+02 0.638E+02 -.495E+02 -.289E+02 -.661E+02 0.543E+02 0.726E+00 0.231E+01 -.480E+01 0.166E-04 0.368E-05 0.368E-05
-.343E+02 0.607E+02 0.339E+02 0.390E+02 -.626E+02 -.358E+02 -.465E+01 0.190E+01 0.196E+01 0.402E-05 0.100E-05 0.114E-04
0.509E+02 0.587E+02 0.414E+02 -.547E+02 -.604E+02 -.447E+02 0.386E+01 0.170E+01 0.329E+01 0.164E-04 -.275E-06 0.449E-05
0.730E+02 0.143E+02 0.471E+02 -.769E+02 -.138E+02 -.508E+02 0.390E+01 -.565E+00 0.368E+01 -.397E-05 0.175E-05 -.143E-04
0.579E+02 0.405E+02 -.476E+02 -.602E+02 -.422E+02 0.521E+02 0.228E+01 0.176E+01 -.452E+01 0.143E-05 -.823E-06 0.274E-04
0.434E+01 0.680E+02 0.276E+02 -.110E+01 -.720E+02 -.294E+02 -.324E+01 0.396E+01 0.173E+01 0.219E-04 -.844E-05 -.455E-05
0.660E+02 -.590E+02 0.937E+02 -.706E+02 0.628E+02 -.993E+02 0.460E+01 -.385E+01 0.567E+01 0.469E-05 -.852E-05 -.110E-04
0.114E+03 0.155E+01 -.448E+02 -.121E+03 -.350E+01 0.481E+02 0.731E+01 0.197E+01 -.331E+01 -.350E-05 -.110E-04 0.249E-04
-.412E+01 -.352E+02 0.512E+02 0.493E+01 0.360E+02 -.542E+02 -.115E+01 -.912E+00 0.293E+01 0.153E-05 -.723E-05 0.162E-04
0.101E+02 -.630E+02 -.306E+02 -.999E+01 0.653E+02 0.324E+02 -.308E-01 -.237E+01 -.187E+01 0.934E-06 -.256E-04 0.133E-04
-.137E+02 0.305E+02 -.108E+02 0.156E+02 -.319E+02 0.125E+02 -.186E+01 0.149E+01 -.183E+01 -.430E-04 0.170E-04 0.400E-05
-.633E+01 0.309E+02 0.538E+02 0.644E+01 -.321E+02 -.565E+02 -.366E+00 0.124E+01 0.275E+01 -.218E-04 0.126E-04 0.142E-04
0.280E+02 0.609E+02 -.392E+01 -.300E+02 -.630E+02 0.283E+01 0.193E+01 0.209E+01 0.118E+01 0.336E-05 0.386E-04 0.286E-04
-.158E+02 0.425E+02 -.332E+02 0.182E+02 -.438E+02 0.343E+02 -.247E+01 0.137E+01 -.122E+01 -.458E-04 0.355E-04 0.278E-05
0.866E+02 -.204E+02 -.269E+02 -.935E+02 0.228E+02 0.257E+02 0.674E+01 -.239E+01 0.116E+01 0.147E-03 -.531E-04 0.247E-04
-.183E+02 -.444E+02 -.787E+02 0.217E+02 0.487E+02 0.834E+02 -.335E+01 -.433E+01 -.467E+01 -.758E-04 -.911E-04 -.105E-03
-.590E+02 -.292E+02 0.386E+02 0.658E+02 0.308E+02 -.402E+02 -.676E+01 -.983E+00 0.157E+01 -.287E-04 0.362E-05 -.122E-05
0.151E+02 -.686E+02 -.513E+02 -.163E+02 0.719E+02 0.563E+02 0.178E+01 -.344E+01 -.544E+01 -.143E-04 -.123E-04 -.285E-05
-.209E+02 -.123E+02 -.848E+02 0.200E+02 0.125E+02 0.900E+02 0.120E+01 -.354E-01 -.512E+01 -.980E-05 -.107E-04 0.163E-04
-.975E+02 0.124E+02 -.796E+01 0.103E+03 -.137E+02 0.734E+01 -.517E+01 0.136E+01 0.628E+00 -.763E-05 -.116E-04 0.346E-05
-.364E+02 -.582E+02 0.864E+02 0.397E+02 0.648E+02 -.906E+02 -.323E+01 -.634E+01 0.419E+01 0.223E-04 0.366E-04 -.272E-04
0.666E+01 -.170E+02 -.868E+02 -.627E+01 0.173E+02 0.930E+02 -.154E+00 -.319E+00 -.569E+01 -.305E-05 -.122E-04 0.100E-04
0.340E+02 0.348E+02 -.927E+01 -.368E+02 -.405E+02 0.784E+01 0.171E+01 0.513E+01 0.166E+01 0.597E-05 0.212E-04 0.348E-04
0.486E+02 -.557E+02 -.516E+01 -.513E+02 0.585E+02 0.381E+01 0.300E+01 -.356E+01 0.173E+01 0.453E-06 -.125E-04 0.204E-04
0.116E+02 -.820E+02 0.141E+02 -.117E+02 0.868E+02 -.162E+02 0.221E+00 -.489E+01 0.211E+01 -.746E-05 -.856E-05 0.465E-05
0.431E+01 -.366E+02 -.729E+02 -.410E+01 0.372E+02 0.782E+02 -.178E+00 -.621E+00 -.530E+01 -.484E-05 -.193E-04 0.525E-04
0.620E+02 -.155E+02 0.452E+00 -.666E+02 0.132E+02 -.155E+01 0.476E+01 0.224E+01 0.109E+01 -.275E-04 -.331E-04 0.833E-05
-.337E+02 -.876E+02 0.892E+02 0.356E+02 0.939E+02 -.944E+02 -.189E+01 -.620E+01 0.523E+01 0.212E-05 -.155E-04 -.246E-04
-.362E+02 -.875E+02 -.751E+02 0.364E+02 0.933E+02 0.812E+02 -.194E+00 -.569E+01 -.611E+01 -.592E-05 -.326E-04 0.120E-04
-.468E+02 0.149E+02 0.528E+02 0.475E+02 -.151E+02 -.558E+02 -.665E+00 0.140E+00 0.301E+01 0.448E-04 0.683E-04 -.385E-05
-.726E+02 0.274E+02 -.188E+02 0.750E+02 -.283E+02 0.205E+02 -.241E+01 0.826E+00 -.173E+01 0.587E-05 0.247E-04 0.658E-04
0.353E+02 0.460E+02 0.537E+00 -.379E+02 -.473E+02 0.465E+00 0.261E+01 0.134E+01 -.100E+01 -.120E-03 0.175E-04 0.496E-04
0.475E+01 0.166E+01 0.536E+02 -.532E+01 0.213E+00 -.562E+02 0.540E+00 -.182E+01 0.250E+01 -.660E-04 0.946E-04 -.355E-04
0.327E+02 -.191E+01 -.304E+02 -.350E+02 0.382E+01 0.307E+02 0.228E+01 -.200E+01 -.324E+00 0.508E-04 -.334E-05 0.814E-04
0.165E+02 0.588E+02 -.254E+02 -.176E+02 -.617E+02 0.257E+02 0.113E+01 0.286E+01 -.397E+00 0.245E-04 0.588E-04 0.831E-04
-.280E+02 -.564E+02 -.576E+02 0.290E+02 0.631E+02 0.594E+02 -.110E+01 -.682E+01 -.182E+01 -.545E-04 -.269E-03 -.501E-04
-.769E+02 0.573E+02 -.466E+02 0.823E+02 -.612E+02 0.482E+02 -.558E+01 0.404E+01 -.163E+01 -.236E-03 0.175E-03 -.409E-04
-.715E+02 0.116E+02 0.649E+02 0.767E+02 -.101E+02 -.697E+02 -.519E+01 -.157E+01 0.474E+01 0.248E-03 0.922E-04 -.192E-03
-.359E+02 0.841E+02 -.321E+02 0.378E+02 -.896E+02 0.364E+02 -.196E+01 0.544E+01 -.427E+01 0.972E-04 -.219E-03 0.214E-03
-----------------------------------------------------------------------------------------------
0.303E+02 -.538E+02 -.348E+02 0.171E-12 -.199E-12 0.156E-12 -.303E+02 0.538E+02 0.348E+02 0.123E-03 0.518E-03 0.419E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.60020 10.52263 5.00913 0.023582 -0.017558 0.003677
8.16829 7.91082 4.29195 0.024983 0.006770 0.043828
4.26444 9.09631 3.53477 0.004643 -0.001818 0.000390
19.45559 12.83912 7.17755 -0.047349 0.353277 0.026531
16.74218 11.65229 7.63347 -0.774308 1.112600 -1.125263
17.71229 15.52850 7.16826 0.053560 -0.077442 0.001462
8.21047 9.77752 4.38392 -0.184392 -0.064072 -0.117715
5.20535 10.69210 3.80112 -0.036914 -0.001782 0.042439
10.91569 10.75424 5.51108 -0.353110 -0.041631 -0.091863
13.41022 9.40810 5.26980 0.305644 0.499990 0.172881
11.36728 8.39301 7.39812 -0.117360 -0.137086 0.132140
18.24814 11.57358 6.58887 0.151197 -0.085095 0.044097
19.18511 14.55596 6.48966 0.075473 0.124158 -0.026717
18.95326 8.45198 6.40291 0.121716 0.166414 0.203331
16.97456 6.43737 5.33796 0.113376 0.116926 0.317542
16.83403 7.34491 8.27428 -0.086877 0.171496 0.080624
8.59303 10.40354 2.90074 -0.072937 0.042632 -0.011603
9.36303 10.23154 5.46642 -0.208770 0.008846 0.162045
5.93830 11.22906 2.39541 -0.055842 0.052692 -0.110443
4.14106 11.90133 4.22582 -0.129020 0.021387 0.022285
17.82969 11.73939 5.00046 -0.122527 -0.184530 -0.074788
18.75897 10.03451 6.82436 0.302273 -0.412112 -0.091314
19.00840 14.32424 4.83737 0.088920 -0.042694 0.086348
20.58046 15.45127 6.69724 -0.112572 0.001381 -0.119092
11.89386 9.42950 6.09143 -0.207399 0.006111 -0.139150
10.51401 9.16378 8.69323 0.136770 -0.017060 -0.159330
13.62404 11.15256 5.00115 0.810426 -0.789093 0.705119
17.56883 7.43590 6.68083 -0.058905 -0.087851 -0.320849
17.90529 7.72664 9.56140 0.261639 -0.048338 0.176048
18.01062 5.17668 4.76711 -0.030760 0.075187 0.017823
6.26247 9.95018 5.88946 -0.025336 0.001241 0.008173
6.85491 11.53493 5.37130 -0.024725 -0.010335 -0.015686
7.84070 10.84318 2.44822 0.059973 -0.050188 0.045168
8.01119 7.44627 5.27753 -0.004634 0.023037 -0.010253
9.12045 7.52909 3.89132 -0.016164 0.017728 -0.000036
7.36671 7.57251 3.61859 -0.009804 -0.023958 -0.015682
3.46964 9.22204 2.78542 -0.034841 -0.013257 -0.031615
3.79747 8.74886 4.46967 -0.008931 -0.001404 0.005812
4.93200 8.29483 3.18521 0.006621 -0.000095 -0.010360
5.37584 11.67565 1.74032 0.052016 -0.037834 0.060061
3.29002 11.64091 4.61222 0.050816 0.017573 -0.024688
11.39555 11.15121 4.16588 -0.331926 -0.016037 -0.055165
10.95477 11.92747 6.44714 0.048176 -0.095930 -0.031547
14.35464 8.66842 6.17194 0.120175 0.106017 -0.056661
13.56841 8.78572 3.91186 -0.260062 -0.007520 0.089855
10.42515 7.38222 6.83493 -0.010460 -0.033464 0.087517
12.58003 7.73572 7.98244 -0.072991 0.084166 -0.098316
9.57460 9.50958 8.52347 -0.147770 -0.006624 -0.051870
10.99045 9.78671 9.34093 0.109011 -0.025315 0.006097
14.61675 11.29751 4.79121 0.037405 0.637520 -0.100252
13.36441 11.67442 5.86238 0.560743 -0.148552 -0.487404
19.20533 12.85396 8.25325 0.368709 0.113213 0.069039
20.51335 12.56786 7.04350 -0.000894 0.039239 0.011871
18.22370 12.49292 4.52608 0.042396 0.220223 0.025553
16.78888 11.71018 8.70967 0.237907 -0.068439 0.510266
16.40547 10.67543 7.31003 -1.098291 -0.513212 0.224943
16.05795 12.45919 7.24231 0.280757 -0.721571 0.372375
17.68158 16.54008 6.72628 0.072278 -0.088267 -0.001165
17.76463 15.65229 8.26268 0.028358 -0.027353 -0.026353
16.74094 15.05685 6.94152 0.146167 -0.059626 -0.006914
19.22978 15.06178 4.24838 -0.000988 0.053145 0.006068
20.57489 16.10325 7.41193 0.033234 0.112705 0.053951
19.26745 8.35577 4.94820 0.029491 -0.051760 -0.062182
20.12298 8.03223 7.23042 -0.013151 -0.127323 -0.082993
15.72480 5.79716 5.84177 0.014784 0.030208 -0.003373
16.73099 7.30032 4.15522 -0.022203 0.050372 -0.067479
15.72409 8.34126 8.42367 0.058790 -0.086330 -0.076958
16.31092 5.96039 8.44905 0.023149 -0.035736 -0.018349
18.07152 8.70052 9.81149 -0.017932 -0.123558 -0.018387
18.71782 7.14904 9.78582 -0.171157 0.137762 -0.069224
18.75290 5.40343 4.11067 0.031083 0.013867 -0.039498
18.29751 4.41630 5.37794 -0.014939 -0.036036 0.035179
-----------------------------------------------------------------------------------
total drift: -0.025447 -0.010692 -0.001842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5803651477 eV
energy without entropy= -382.6318659601 energy(sigma->0) = -382.59753209
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.182
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.673 1.502 0.013 2.188
5 0.674 1.525 0.018 2.216
6 0.670 1.495 0.017 2.182
7 0.668 0.965 0.337 1.970
8 0.673 0.963 0.321 1.957
9 0.682 0.971 0.275 1.928
10 0.684 0.977 0.228 1.889
11 0.678 0.978 0.234 1.889
12 0.670 0.987 0.356 2.013
13 0.671 0.948 0.311 1.930
14 0.672 0.961 0.272 1.905
15 0.679 0.974 0.230 1.883
16 0.679 0.981 0.238 1.898
17 1.244 2.948 0.010 4.202
18 1.237 2.978 0.005 4.221
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.242 2.957 0.010 4.209
22 1.234 2.982 0.004 4.220
23 1.242 2.952 0.010 4.203
24 1.246 2.943 0.011 4.199
25 0.973 2.208 0.006 3.188
26 0.965 2.231 0.014 3.210
27 0.984 2.180 0.016 3.179
28 0.974 2.187 0.006 3.167
29 0.960 2.239 0.014 3.213
30 0.965 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 0.162 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 0.151 0.001 0.000 0.152
44 0.151 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.150 0.001 0.000 0.151
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.157 0.004 0.000 0.161
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.165 0.002 0.000 0.168
56 0.165 0.002 0.000 0.168
57 0.157 0.002 0.000 0.159
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.77 3.04 91.95
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 694.996
User time (sec): 617.469
System time (sec): 77.527
Elapsed time (sec): 697.994
Maximum memory used (kb): 1305740.
Average memory used (kb): N/A
Minor page faults: 391152
Major page faults: 0
Voluntary context switches: 13064