./neb0_image02_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:42:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.439 0.559- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.453 0.481 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.598 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.558- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.190 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.587 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.351 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.596 0.509- 40 0.97 8 1.69
20 0.435 0.613 0.327- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.319- 12 1.64 14 1.64
23 0.570 0.744 0.375- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.404 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.721- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76
29 0.690 0.397 0.264- 69 1.01 70 1.01 16 1.72
30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72
31 0.350 0.515 0.361- 1 1.10
32 0.345 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.491 0.393- 3 1.10
38 0.443 0.457 0.332- 3 1.10
39 0.446 0.446 0.450- 3 1.10
40 0.466 0.611 0.515- 19 0.97
41 0.467 0.615 0.316- 20 0.98
42 0.230 0.572 0.638- 9 1.49
43 0.203 0.556 0.487- 9 1.49
44 0.183 0.368 0.715- 10 1.49
45 0.221 0.471 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.174 0.338 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.427 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.11
54 0.540 0.664 0.377- 21 0.99
55 0.630 0.520 0.505- 5 1.10
56 0.572 0.512 0.522- 5 1.10
57 0.599 0.588 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.372- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.217- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.438 0.294- 29 1.01
70 0.693 0.400 0.196- 29 1.01
71 0.505 0.299 0.185- 30 1.02
72 0.545 0.241 0.192- 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)
0.360234290 0.551248420 0.413642760
0.355526760 0.439471880 0.559052270
0.452855220 0.481251490 0.395390140
0.630605370 0.641137300 0.349265580
0.598203500 0.546984820 0.501533070
0.643312870 0.746631290 0.502910490
0.336707050 0.524744120 0.524209280
0.421917130 0.561714850 0.409710420
0.231404090 0.527914550 0.558325920
0.189646440 0.441400820 0.700268520
0.212146130 0.382167410 0.517617490
0.587353670 0.578844400 0.386532980
0.624985980 0.729637850 0.385819110
0.581909630 0.453894060 0.246377550
0.550952280 0.319384980 0.312787440
0.649137600 0.350895860 0.314965820
0.349895010 0.581508110 0.600218700
0.281896780 0.523205180 0.516644540
0.434817630 0.596346300 0.508842820
0.435339130 0.613004080 0.326838650
0.537275910 0.615102780 0.380830210
0.587799920 0.514365970 0.319281160
0.570119620 0.744467790 0.374765540
0.652560430 0.779146010 0.315811810
0.211891130 0.449812340 0.592706220
0.206158500 0.403514410 0.407214860
0.139154430 0.480204370 0.720649600
0.594529700 0.375954850 0.289594250
0.690074680 0.397264990 0.263639700
0.527063050 0.276180010 0.226082430
0.350264970 0.515477120 0.361350690
0.344692840 0.599598810 0.396502190
0.379863550 0.599654790 0.590905770
0.346844360 0.400953900 0.509579700
0.339691550 0.425631940 0.622611270
0.391833680 0.438156430 0.569234020
0.488981750 0.490579910 0.392600840
0.443330100 0.456980610 0.332346540
0.446460780 0.445801500 0.449922170
0.465547480 0.611087140 0.514868740
0.467388260 0.615055650 0.315962100
0.229943390 0.572237440 0.638383940
0.202502590 0.555979960 0.486761560
0.183077340 0.368269590 0.714506480
0.221212050 0.470645590 0.766222350
0.255293740 0.345239160 0.523399870
0.174389700 0.337835010 0.544223460
0.233215450 0.418049980 0.371271870
0.178213890 0.427040060 0.385019000
0.138300230 0.529849600 0.735411390
0.111119510 0.466261620 0.687226740
0.664001990 0.622730830 0.367960140
0.629812730 0.641965080 0.275609510
0.539910510 0.664210260 0.376580950
0.630303180 0.520397030 0.504660940
0.572051150 0.511577950 0.522018980
0.599087680 0.587704460 0.550870570
0.638084610 0.799409890 0.521126560
0.678899870 0.735168120 0.512197190
0.624329250 0.716112060 0.550706750
0.559631340 0.790287730 0.371524750
0.670635700 0.814663260 0.340865710
0.534327600 0.451526110 0.217177340
0.611249460 0.470156260 0.169129320
0.570976260 0.268800680 0.374136070
0.514114580 0.357205210 0.356196570
0.658458600 0.357015440 0.412461970
0.653160970 0.279483010 0.286858910
0.703731760 0.437655610 0.294062090
0.693216910 0.399946690 0.196393490
0.504702390 0.299252540 0.185253290
0.544594650 0.240880950 0.191920530
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)
0.36023429 0.55124842 0.41364276
0.35552676 0.43947188 0.55905227
0.45285522 0.48125149 0.39539014
0.63060537 0.64113730 0.34926558
0.59820350 0.54698482 0.50153307
0.64331287 0.74663129 0.50291049
0.33670705 0.52474412 0.52420928
0.42191713 0.56171485 0.40971042
0.23140409 0.52791455 0.55832592
0.18964644 0.44140082 0.70026852
0.21214613 0.38216741 0.51761749
0.58735367 0.57884440 0.38653298
0.62498598 0.72963785 0.38581911
0.58190963 0.45389406 0.24637755
0.55095228 0.31938498 0.31278744
0.64913760 0.35089586 0.31496582
0.34989501 0.58150811 0.60021870
0.28189678 0.52320518 0.51664454
0.43481763 0.59634630 0.50884282
0.43533913 0.61300408 0.32683865
0.53727591 0.61510278 0.38083021
0.58779992 0.51436597 0.31928116
0.57011962 0.74446779 0.37476554
0.65256043 0.77914601 0.31581181
0.21189113 0.44981234 0.59270622
0.20615850 0.40351441 0.40721486
0.13915443 0.48020437 0.72064960
0.59452970 0.37595485 0.28959425
0.69007468 0.39726499 0.26363970
0.52706305 0.27618001 0.22608243
0.35026497 0.51547712 0.36135069
0.34469284 0.59959881 0.39650219
0.37986355 0.59965479 0.59090577
0.34684436 0.40095390 0.50957970
0.33969155 0.42563194 0.62261127
0.39183368 0.43815643 0.56923402
0.48898175 0.49057991 0.39260084
0.44333010 0.45698061 0.33234654
0.44646078 0.44580150 0.44992217
0.46554748 0.61108714 0.51486874
0.46738826 0.61505565 0.31596210
0.22994339 0.57223744 0.63838394
0.20250259 0.55597996 0.48676156
0.18307734 0.36826959 0.71450648
0.22121205 0.47064559 0.76622235
0.25529374 0.34523916 0.52339987
0.17438970 0.33783501 0.54422346
0.23321545 0.41804998 0.37127187
0.17821389 0.42704006 0.38501900
0.13830023 0.52984960 0.73541139
0.11111951 0.46626162 0.68722674
0.66400199 0.62273083 0.36796014
0.62981273 0.64196508 0.27560951
0.53991051 0.66421026 0.37658095
0.63030318 0.52039703 0.50466094
0.57205115 0.51157795 0.52201898
0.59908768 0.58770446 0.55087057
0.63808461 0.79940989 0.52112656
0.67889987 0.73516812 0.51219719
0.62432925 0.71611206 0.55070675
0.55963134 0.79028773 0.37152475
0.67063570 0.81466326 0.34086571
0.53432760 0.45152611 0.21717734
0.61124946 0.47015626 0.16912932
0.57097626 0.26880068 0.37413607
0.51411458 0.35720521 0.35619657
0.65845860 0.35701544 0.41246197
0.65316097 0.27948301 0.28685891
0.70373176 0.43765561 0.29406209
0.69321691 0.39994669 0.19639349
0.50470239 0.29925254 0.18525329
0.54459465 0.24088095 0.19192053
position of ions in cartesian coordinates (Angst):
10.80702870 11.02496840 6.20464140
10.66580280 8.78943760 8.38578405
13.58565660 9.62502980 5.93085210
18.91816110 12.82274600 5.23898370
17.94610500 10.93969640 7.52299605
19.29938610 14.93262580 7.54365735
10.10121150 10.49488240 7.86313920
12.65751390 11.23429700 6.14565630
6.94212270 10.55829100 8.37488880
5.68939320 8.82801640 10.50402780
6.36438390 7.64334820 7.76426235
17.62061010 11.57688800 5.79799470
18.74957940 14.59275700 5.78728665
17.45728890 9.07788120 3.69566325
16.52856840 6.38769960 4.69181160
19.47412800 7.01791720 4.72448730
10.49685030 11.63016220 9.00328050
8.45690340 10.46410360 7.74966810
13.04452890 11.92692600 7.63264230
13.06017390 12.26008160 4.90257975
16.11827730 12.30205560 5.71245315
17.63399760 10.28731940 4.78921740
17.10358860 14.88935580 5.62148310
19.57681290 15.58292020 4.73717715
6.35673390 8.99624680 8.89059330
6.18475500 8.07028820 6.10822290
4.17463290 9.60408740 10.80974400
17.83589100 7.51909700 4.34391375
20.70224040 7.94529980 3.95459550
15.81189150 5.52360020 3.39123645
10.50794910 10.30954240 5.42026035
10.34078520 11.99197620 5.94753285
11.39590650 11.99309580 8.86358655
10.40533080 8.01907800 7.64369550
10.19074650 8.51263880 9.33916905
11.75501040 8.76312860 8.53851030
14.66945250 9.81159820 5.88901260
13.29990300 9.13961220 4.98519810
13.39382340 8.91603000 6.74883255
13.96642440 12.22174280 7.72303110
14.02164780 12.30111300 4.73943150
6.89830170 11.44474880 9.57575910
6.07507770 11.11959920 7.30142340
5.49232020 7.36539180 10.71759720
6.63636150 9.41291180 11.49333525
7.65881220 6.90478320 7.85099805
5.23169100 6.75670020 8.16335190
6.99646350 8.36099960 5.56907805
5.34641670 8.54080120 5.77528500
4.14900690 10.59699200 11.03117085
3.33358530 9.32523240 10.30840110
19.92005970 12.45461660 5.51940210
18.89438190 12.83930160 4.13414265
16.19731530 13.28420520 5.64871425
18.90909540 10.40794060 7.56991410
17.16153450 10.23155900 7.83028470
17.97263040 11.75408920 8.26305855
19.14253830 15.98819780 7.81689840
20.36699610 14.70336240 7.68295785
18.72987750 14.32224120 8.26060125
16.78894020 15.80575460 5.57287125
20.11907100 16.29326520 5.11298565
16.02982800 9.03052220 3.25766010
18.33748380 9.40312520 2.53693980
17.12928780 5.37601360 5.61204105
15.42343740 7.14410420 5.34294855
19.75375800 7.14030880 6.18692955
19.59482910 5.58966020 4.30288365
21.11195280 8.75311220 4.41093135
20.79650730 7.99893380 2.94590235
15.14107170 5.98505080 2.77879935
16.33783950 4.81761900 2.87880795
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4255 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509973E+04 (-0.4352144E+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 = 15612.36499622
-Hartree energ DENC = -21130.49752868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87107604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00375649
eigenvalues EBANDS = -1041.61197691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.97276237 eV
energy without entropy = 1509.97651885 energy(sigma->0) = 1509.97401453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255647E+04 (-0.1178705E+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 = 15612.36499622
-Hartree energ DENC = -21130.49752868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87107604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02986467
eigenvalues EBANDS = -2297.29231080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.32604964 eV
energy without entropy = 254.29618496 energy(sigma->0) = 254.31609474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087825E+03 (-0.6046337E+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 = 15612.36499622
-Hartree energ DENC = -21130.49752868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87107604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02015606
eigenvalues EBANDS = -2906.06505299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.45640117 eV
energy without entropy = -354.47655723 energy(sigma->0) = -354.46311986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7874596E+02 (-0.7842030E+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 = 15612.36499622
-Hartree energ DENC = -21130.49752868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87107604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03431077
eigenvalues EBANDS = -2984.82517249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20236597 eV
energy without entropy = -433.23667673 energy(sigma->0) = -433.21380289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1860414E+01 (-0.1857327E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2870977 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21130.49752868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87107604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03455987
eigenvalues EBANDS = -2986.68583520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06277958 eV
energy without entropy = -435.09733944 energy(sigma->0) = -435.07429953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4585409E+02 (-0.1488567E+02)
number of electron 183.9999981 magnetization
augmentation part 6.4045046 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21556.47774613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17742389
PAW double counting = 10127.97956415 -9982.48523776
entropy T*S EENTRO = 0.04390116
eigenvalues EBANDS = -2535.05330041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20869329 eV
energy without entropy = -389.25259445 energy(sigma->0) = -389.22332701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3451460E+01 (-0.1258631E+01)
number of electron 183.9999982 magnetization
augmentation part 6.1087342 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21696.97014396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39182581
PAW double counting = 15048.58251938 -14903.82334746
entropy T*S EENTRO = 0.05236440
eigenvalues EBANDS = -2398.59715279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.75723281 eV
energy without entropy = -385.80959721 energy(sigma->0) = -385.77468761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1403610E+01 (-0.3057542E+00)
number of electron 183.9999982 magnetization
augmentation part 6.2049863 magnetization
Broyden mixing:
rms(total) = 0.42837E+00 rms(broyden)= 0.42831E+00
rms(prec ) = 0.44694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2682 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21767.25181349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33269851
PAW double counting = 17254.43011586 -17109.88862789
entropy T*S EENTRO = 0.01945150
eigenvalues EBANDS = -2330.60214910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.35362280 eV
energy without entropy = -384.37307429 energy(sigma->0) = -384.36010663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5710965E+00 (-0.6714045E-01)
number of electron 183.9999983 magnetization
augmentation part 6.1768756 magnetization
Broyden mixing:
rms(total) = 0.96814E-01 rms(broyden)= 0.96726E-01
rms(prec ) = 0.11657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
2.2870 1.0167 1.0167 1.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21848.79324040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51609198
PAW double counting = 18932.34000567 -18788.10379771
entropy T*S EENTRO = 0.02922194
eigenvalues EBANDS = -2252.37750959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78252630 eV
energy without entropy = -383.81174824 energy(sigma->0) = -383.79226695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.5015371E-01 (-0.2069791E-01)
number of electron 183.9999983 magnetization
augmentation part 6.1650584 magnetization
Broyden mixing:
rms(total) = 0.94440E-01 rms(broyden)= 0.94214E-01
rms(prec ) = 0.10999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.2870 1.2533 0.9792 0.9792 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21870.40254271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09887576
PAW double counting = 19010.52076671 -18866.24492287
entropy T*S EENTRO = 0.03007857
eigenvalues EBANDS = -2231.34132986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73237259 eV
energy without entropy = -383.76245116 energy(sigma->0) = -383.74239878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1697328E-01 (-0.1427178E-01)
number of electron 183.9999983 magnetization
augmentation part 6.1628511 magnetization
Broyden mixing:
rms(total) = 0.62466E-01 rms(broyden)= 0.62221E-01
rms(prec ) = 0.78180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.1602 1.7395 1.1203 1.1203 0.8888 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21876.66833907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21647149
PAW double counting = 19015.08307309 -18870.78304455
entropy T*S EENTRO = 0.03015780
eigenvalues EBANDS = -2225.20041987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71539931 eV
energy without entropy = -383.74555710 energy(sigma->0) = -383.72545191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2611658E-01 (-0.1970173E-02)
number of electron 183.9999983 magnetization
augmentation part 6.1652963 magnetization
Broyden mixing:
rms(total) = 0.35227E-01 rms(broyden)= 0.35218E-01
rms(prec ) = 0.50209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
2.5601 2.5601 1.0807 1.0807 0.8848 0.8848 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21895.25410279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51898083
PAW double counting = 18994.96918062 -18850.59587320
entropy T*S EENTRO = 0.02894586
eigenvalues EBANDS = -2206.96311585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68928273 eV
energy without entropy = -383.71822859 energy(sigma->0) = -383.69893135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1573677E-01 (-0.2683490E-02)
number of electron 183.9999983 magnetization
augmentation part 6.1620407 magnetization
Broyden mixing:
rms(total) = 0.22451E-01 rms(broyden)= 0.22365E-01
rms(prec ) = 0.32292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.7034 2.7034 1.1237 1.1237 1.0666 1.0666 0.7922 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21918.05628594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91854538
PAW double counting = 18981.05475828 -18836.63149135
entropy T*S EENTRO = 0.02866282
eigenvalues EBANDS = -2184.59443697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67354596 eV
energy without entropy = -383.70220878 energy(sigma->0) = -383.68310023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7809841E-02 (-0.2105849E-02)
number of electron 183.9999983 magnetization
augmentation part 6.1561745 magnetization
Broyden mixing:
rms(total) = 0.17871E-01 rms(broyden)= 0.17819E-01
rms(prec ) = 0.23917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
3.3297 2.5176 1.2813 1.2813 1.0227 1.0227 0.8561 0.8561 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21931.91514212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09417992
PAW double counting = 18958.47579221 -18814.04917214
entropy T*S EENTRO = 0.03198575
eigenvalues EBANDS = -2170.92570123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68135580 eV
energy without entropy = -383.71334154 energy(sigma->0) = -383.69201771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7231611E-02 (-0.6144221E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1574532 magnetization
Broyden mixing:
rms(total) = 0.11717E-01 rms(broyden)= 0.11697E-01
rms(prec ) = 0.16213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
3.6085 2.4361 1.7311 1.0522 1.0522 1.1830 1.1830 0.9725 0.7268 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21939.58200022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15095588
PAW double counting = 18941.86561247 -18797.42491013
entropy T*S EENTRO = 0.03254696
eigenvalues EBANDS = -2163.33749418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68858741 eV
energy without entropy = -383.72113437 energy(sigma->0) = -383.69943639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1157566E-01 (-0.2924400E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1573934 magnetization
Broyden mixing:
rms(total) = 0.71540E-02 rms(broyden)= 0.71425E-02
rms(prec ) = 0.10621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
4.6514 2.4176 2.2708 1.0431 1.0431 1.1564 1.1564 1.1104 0.7710 0.7710
0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21946.60473610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20539340
PAW double counting = 18940.71667399 -18796.27615024
entropy T*S EENTRO = 0.03476051
eigenvalues EBANDS = -2156.38280645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70016307 eV
energy without entropy = -383.73492358 energy(sigma->0) = -383.71174990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7881884E-02 (-0.1441048E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1576024 magnetization
Broyden mixing:
rms(total) = 0.10080E-01 rms(broyden)= 0.10057E-01
rms(prec ) = 0.12883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
4.6469 2.4039 2.2925 1.0454 1.0454 1.1564 1.1564 1.0977 0.7774 0.7774
0.4285 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21951.52375427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21998053
PAW double counting = 18933.00226185 -18788.55677782
entropy T*S EENTRO = 0.03855535
eigenvalues EBANDS = -2151.49501241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70804495 eV
energy without entropy = -383.74660030 energy(sigma->0) = -383.72089673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2636777E-03 (-0.5762936E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1578056 magnetization
Broyden mixing:
rms(total) = 0.94235E-02 rms(broyden)= 0.94223E-02
rms(prec ) = 0.12056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
4.6494 2.4035 2.2963 1.0465 1.0465 1.1559 1.1559 1.0935 0.7775 0.7775
0.4285 0.0810 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21951.46850734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22053050
PAW double counting = 18932.89080650 -18788.44534924
entropy T*S EENTRO = 0.03799280
eigenvalues EBANDS = -2151.54995632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70778127 eV
energy without entropy = -383.74577407 energy(sigma->0) = -383.72044554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1189612E-03 (-0.1051140E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1578282 magnetization
Broyden mixing:
rms(total) = 0.94559E-02 rms(broyden)= 0.94559E-02
rms(prec ) = 0.12093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
4.6501 2.4056 2.2949 1.0471 1.0471 1.1562 1.1562 1.0921 0.7773 0.7773
0.4285 0.1864 0.1864 0.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21951.47476449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22018266
PAW double counting = 18933.15629092 -18788.71078929
entropy T*S EENTRO = 0.03801174
eigenvalues EBANDS = -2151.54353358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70790023 eV
energy without entropy = -383.74591197 energy(sigma->0) = -383.72057081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1064952E-02 (-0.6690340E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1578969 magnetization
Broyden mixing:
rms(total) = 0.91151E-02 rms(broyden)= 0.91150E-02
rms(prec ) = 0.11731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
4.9258 2.4862 2.4862 0.6123 1.1318 1.1318 1.0567 1.0567 1.1202 1.1202
1.1079 0.7433 0.7433 0.4286 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21951.54128632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21785881
PAW double counting = 18936.33517090 -18791.88947727
entropy T*S EENTRO = 0.03786907
eigenvalues EBANDS = -2151.47580219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70896519 eV
energy without entropy = -383.74683425 energy(sigma->0) = -383.72158821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9439242E-02 (-0.3177815E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1574889 magnetization
Broyden mixing:
rms(total) = 0.17395E-01 rms(broyden)= 0.17391E-01
rms(prec ) = 0.18530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
5.7829 2.7709 2.3954 0.6611 1.2968 1.2968 1.1633 1.1633 1.1849 1.0651
1.0651 0.4286 0.8391 0.8391 0.6990 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21953.44405661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21182390
PAW double counting = 18958.66508868 -18814.22007602
entropy T*S EENTRO = 0.03639987
eigenvalues EBANDS = -2149.57428607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71840443 eV
energy without entropy = -383.75480430 energy(sigma->0) = -383.73053772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4827682E-02 (-0.9073816E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1570609 magnetization
Broyden mixing:
rms(total) = 0.20775E-01 rms(broyden)= 0.20770E-01
rms(prec ) = 0.21386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
6.0809 2.8395 2.3988 0.6668 1.2394 1.2394 1.3123 1.3123 1.2259 1.0529
1.0529 0.8793 0.8793 0.7796 0.4286 0.5931 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21954.85049352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21322090
PAW double counting = 18964.01620284 -18819.57091456
entropy T*S EENTRO = 0.03376020
eigenvalues EBANDS = -2148.17170979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72323211 eV
energy without entropy = -383.75699231 energy(sigma->0) = -383.73448551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1027020E-02 (-0.1977896E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1570193 magnetization
Broyden mixing:
rms(total) = 0.18563E-01 rms(broyden)= 0.18562E-01
rms(prec ) = 0.19064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
6.1962 2.8409 2.3878 1.3604 1.3604 0.6698 1.1930 1.1930 1.2198 1.0820
1.0820 0.8872 0.8872 0.4286 0.8110 0.6688 0.7246 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21955.21575068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21345569
PAW double counting = 18960.28153049 -18815.83580311
entropy T*S EENTRO = 0.03327977
eigenvalues EBANDS = -2147.80767309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72425913 eV
energy without entropy = -383.75753890 energy(sigma->0) = -383.73535238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5685524E-03 (-0.1071286E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1572090 magnetization
Broyden mixing:
rms(total) = 0.15312E-01 rms(broyden)= 0.15311E-01
rms(prec ) = 0.15719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
6.3681 2.9216 2.4054 1.6607 1.6607 0.6710 1.2800 1.2800 1.2997 0.8840
0.8840 1.0359 1.0359 0.9624 0.9624 0.4286 0.7731 0.6614 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21955.29694955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21204769
PAW double counting = 18956.50030719 -18812.05364354
entropy T*S EENTRO = 0.03264944
eigenvalues EBANDS = -2147.72594073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72482768 eV
energy without entropy = -383.75747713 energy(sigma->0) = -383.73571083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2194020E-02 (-0.2134032E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1573056 magnetization
Broyden mixing:
rms(total) = 0.10183E-01 rms(broyden)= 0.10182E-01
rms(prec ) = 0.10463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
6.7223 3.0989 1.9488 1.9488 2.3207 1.9487 0.6713 1.2543 1.0791 1.0791
0.9657 0.9657 1.0576 1.0576 0.4286 0.8898 0.7226 0.7226 0.7792 0.6714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21955.55341879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20840902
PAW double counting = 18950.95199810 -18806.50459452
entropy T*S EENTRO = 0.03196272
eigenvalues EBANDS = -2147.46808004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72702170 eV
energy without entropy = -383.75898442 energy(sigma->0) = -383.73767594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2762853E-02 (-0.6522012E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1571778 magnetization
Broyden mixing:
rms(total) = 0.36715E-02 rms(broyden)= 0.36622E-02
rms(prec ) = 0.37958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
7.0030 3.3583 2.0610 2.0610 2.2104 2.2104 0.6713 1.1961 1.1961 1.1726
1.1726 0.9273 0.9273 0.4286 0.9538 0.9538 0.9118 0.9118 0.7260 0.6907
0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21955.89986561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20494233
PAW double counting = 18942.36382844 -18797.91543767
entropy T*S EENTRO = 0.03102210
eigenvalues EBANDS = -2147.12097596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72978455 eV
energy without entropy = -383.76080666 energy(sigma->0) = -383.74012526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1281768E-02 (-0.1141863E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1571410 magnetization
Broyden mixing:
rms(total) = 0.29934E-02 rms(broyden)= 0.29923E-02
rms(prec ) = 0.31012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
7.4215 3.5837 2.0264 2.0264 2.4012 2.4012 0.6713 1.3532 1.3532 1.1284
1.1284 1.1467 1.1467 0.8498 0.8498 0.4286 0.9855 0.7291 0.7291 0.8433
0.7280 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21955.93592276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20065989
PAW double counting = 18942.72475459 -18798.27644080
entropy T*S EENTRO = 0.03110374
eigenvalues EBANDS = -2147.08192279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73106632 eV
energy without entropy = -383.76217006 energy(sigma->0) = -383.74143423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9810429E-03 (-0.7471869E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1571889 magnetization
Broyden mixing:
rms(total) = 0.16485E-02 rms(broyden)= 0.16476E-02
rms(prec ) = 0.17563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
7.8556 4.1811 2.4867 2.4867 1.9952 1.9952 0.6713 1.4990 1.4990 1.1197
1.1197 1.1258 1.1258 0.8702 0.8702 0.4286 0.9966 0.8034 0.8034 0.8560
0.7310 0.7179 0.7179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.04939372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19918408
PAW double counting = 18939.37145472 -18794.92274861
entropy T*S EENTRO = 0.03091846
eigenvalues EBANDS = -2146.96816411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73204737 eV
energy without entropy = -383.76296583 energy(sigma->0) = -383.74235352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4164143E-03 (-0.3272200E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1572198 magnetization
Broyden mixing:
rms(total) = 0.20823E-02 rms(broyden)= 0.20820E-02
rms(prec ) = 0.21739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
7.8996 4.4669 2.5669 2.5669 2.0101 2.0101 0.6713 1.5199 1.5199 1.1414
1.1414 0.9095 0.9095 1.1270 1.1270 0.4286 0.8819 0.8819 0.9946 0.7172
0.7172 0.8016 0.7163 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.07547592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19823208
PAW double counting = 18938.88996990 -18794.44140396
entropy T*S EENTRO = 0.03090983
eigenvalues EBANDS = -2146.94139754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73246378 eV
energy without entropy = -383.76337361 energy(sigma->0) = -383.74276706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2269522E-03 (-0.1230243E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1571503 magnetization
Broyden mixing:
rms(total) = 0.14156E-02 rms(broyden)= 0.14152E-02
rms(prec ) = 0.14764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
8.1829 4.9447 1.9995 1.9995 2.7620 2.5303 0.6713 1.4855 1.4855 1.1984
1.1984 1.3492 1.3492 0.8586 0.8586 0.9937 0.9937 1.0122 0.4286 0.7854
0.7854 0.7698 0.7349 0.7210 0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.07912567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19837136
PAW double counting = 18940.00998152 -18795.56176834
entropy T*S EENTRO = 0.03110804
eigenvalues EBANDS = -2146.93795945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73269073 eV
energy without entropy = -383.76379877 energy(sigma->0) = -383.74306008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1380006E-03 (-0.1666560E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1571056 magnetization
Broyden mixing:
rms(total) = 0.11937E-02 rms(broyden)= 0.11932E-02
rms(prec ) = 0.12254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
8.1802 4.9724 2.8522 2.0003 2.0003 2.4851 0.6713 1.6932 1.6932 1.1973
1.1973 1.3039 1.3039 0.8714 0.8714 0.9992 0.9992 1.0098 0.4286 0.7704
0.7704 0.7233 0.7233 0.7266 0.7266 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.09364593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19854315
PAW double counting = 18940.56646571 -18796.11835764
entropy T*S EENTRO = 0.03126883
eigenvalues EBANDS = -2146.92380466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73282873 eV
energy without entropy = -383.76409756 energy(sigma->0) = -383.74325168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4457207E-04 (-0.2508147E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1571203 magnetization
Broyden mixing:
rms(total) = 0.11109E-02 rms(broyden)= 0.11108E-02
rms(prec ) = 0.11363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
8.4660 5.2691 2.7078 2.7078 1.9937 1.9937 2.2878 2.2878 0.6713 1.1833
1.1833 1.2474 1.2474 0.8575 0.8575 0.8881 0.8881 1.0029 1.0029 0.4286
0.9671 0.8200 0.8200 0.7646 0.7430 0.7299 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.10512176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19864759
PAW double counting = 18940.55410881 -18796.10595442
entropy T*S EENTRO = 0.03131257
eigenvalues EBANDS = -2146.91256790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73287330 eV
energy without entropy = -383.76418587 energy(sigma->0) = -383.74331083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7040191E-04 (-0.3979251E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1571440 magnetization
Broyden mixing:
rms(total) = 0.74365E-03 rms(broyden)= 0.74330E-03
rms(prec ) = 0.75669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
8.5517 5.2353 2.6668 2.6668 1.9816 1.9816 2.3047 2.3047 0.6713 1.1894
1.1894 1.3546 1.1344 1.1344 1.0347 1.0347 0.8694 0.8694 0.4286 1.0214
0.9436 0.7725 0.7725 0.7252 0.7252 0.7372 0.7417 0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.12183406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19868375
PAW double counting = 18940.88481185 -18796.43667642
entropy T*S EENTRO = 0.03144101
eigenvalues EBANDS = -2146.89607165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73294371 eV
energy without entropy = -383.76438472 energy(sigma->0) = -383.74342404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8420990E-05 (-0.1227523E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1571440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.36499622
-Hartree energ DENC = -21956.12662345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19881588
PAW double counting = 18941.26273303 -18796.81464225
entropy T*S EENTRO = 0.03147024
eigenvalues EBANDS = -2146.89140738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73295213 eV
energy without entropy = -383.76442237 energy(sigma->0) = -383.74344221
--------------------------------------------------------------------------------------------------------
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 -57.2353 2 -57.2527 3 -57.3905 4 -57.9882 5 -57.8984
6 -58.3020 7 -92.8829 8 -92.9532 9 -93.1017 10 -92.8810
11 -92.8499 12 -93.6070 13 -93.8810 14 -93.4421 15 -93.0891
16 -93.2045 17 -79.1980 18 -79.6706 19 -79.9083 20 -79.5215
21 -80.0582 22 -80.1635 23 -80.8364 24 -80.5605 25 -72.0150
26 -72.2246 27 -72.3828 28 -72.2421 29 -72.7120 30 -72.4922
31 -41.3411 32 -41.2587 33 -43.2874 34 -41.0670 35 -41.0324
36 -41.0949 37 -41.2194 38 -41.2011 39 -41.2012 40 -44.2234
41 -43.7220 42 -39.8837 43 -39.7951 44 -39.9110 45 -39.9013
46 -39.8143 47 -39.8674 48 -42.9433 49 -42.9587 50 -43.0729
51 -43.0851 52 -42.0826 53 -42.0075 54 -43.9225 55 -41.6926
56 -41.6511 57 -41.7322 58 -42.1150 59 -42.0869 60 -42.0646
61 -45.1404 62 -44.9780 63 -40.1879 64 -40.1627 65 -40.1495
66 -40.1151 67 -40.1407 68 -40.1319 69 -43.4591 70 -43.4286
71 -43.1849 72 -43.2032
E-fermi : -5.2354 XC(G=0): -1.0381 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3583 2.00000
2 -24.8257 2.00000
3 -24.5711 2.00000
4 -24.4074 2.00000
5 -24.0553 2.00000
6 -23.9538 2.00000
7 -23.7930 2.00000
8 -23.4167 2.00000
9 -20.8826 2.00000
10 -20.6299 2.00000
11 -20.5565 2.00000
12 -20.3758 2.00000
13 -19.8816 2.00000
14 -19.5850 2.00000
15 -17.5937 2.00000
16 -17.1215 2.00000
17 -16.8061 2.00000
18 -16.7204 2.00000
19 -16.3261 2.00000
20 -16.0007 2.00000
21 -14.1600 2.00000
22 -13.7608 2.00000
23 -13.4771 2.00000
24 -13.0766 2.00000
25 -12.9085 2.00000
26 -12.8117 2.00000
27 -12.7383 2.00000
28 -12.6253 2.00000
29 -12.1744 2.00000
30 -12.0720 2.00000
31 -11.8656 2.00000
32 -11.7501 2.00000
33 -11.6125 2.00000
34 -11.5238 2.00000
35 -11.4353 2.00000
36 -11.3571 2.00000
37 -10.9435 2.00000
38 -10.5475 2.00000
39 -10.4262 2.00000
40 -10.3624 2.00000
41 -10.1565 2.00000
42 -10.0345 2.00000
43 -9.9041 2.00000
44 -9.7976 2.00000
45 -9.7656 2.00000
46 -9.6980 2.00000
47 -9.6471 2.00000
48 -9.5957 2.00000
49 -9.5091 2.00000
50 -9.4696 2.00000
51 -9.3678 2.00000
52 -9.2313 2.00000
53 -9.1467 2.00000
54 -9.1260 2.00000
55 -9.0041 2.00000
56 -8.9246 2.00000
57 -8.8748 2.00000
58 -8.8272 2.00000
59 -8.7763 2.00000
60 -8.5378 2.00000
61 -8.5141 2.00000
62 -8.4824 2.00000
63 -8.4080 2.00000
64 -8.2997 2.00000
65 -8.2250 2.00000
66 -8.2158 2.00000
67 -8.0264 2.00000
68 -7.8898 2.00000
69 -7.8441 2.00000
70 -7.7376 2.00000
71 -7.5691 2.00000
72 -7.5507 2.00000
73 -7.4646 2.00000
74 -7.4307 2.00000
75 -7.3662 2.00000
76 -7.2071 2.00000
77 -7.1858 2.00000
78 -7.1823 2.00000
79 -7.0444 2.00000
80 -6.9391 2.00000
81 -6.7448 2.00000
82 -6.5744 2.00000
83 -6.4970 2.00000
84 -6.4412 2.00000
85 -6.3330 2.00000
86 -6.2578 2.00000
87 -6.1202 2.00000
88 -5.8299 2.00022
89 -5.7324 2.00248
90 -5.6251 2.01882
91 -5.4421 2.05656
92 -5.3760 1.92193
93 -1.0726 -0.00000
94 -0.6386 -0.00000
95 -0.4433 -0.00000
96 -0.3831 -0.00000
97 -0.3340 -0.00000
98 -0.2116 -0.00000
99 -0.1122 -0.00000
100 0.0897 0.00000
101 0.0977 0.00000
102 0.1292 0.00000
103 0.1744 0.00000
104 0.2954 0.00000
105 0.3124 0.00000
106 0.3665 0.00000
107 0.4196 0.00000
108 0.4499 0.00000
109 0.5003 0.00000
110 0.5292 0.00000
111 0.5404 0.00000
112 0.6084 0.00000
113 0.6281 0.00000
114 0.6412 0.00000
115 0.7188 0.00000
116 0.7218 0.00000
117 0.7457 0.00000
118 0.7875 0.00000
119 0.8217 0.00000
120 0.8753 0.00000
121 0.8896 0.00000
122 0.9235 0.00000
123 0.9429 0.00000
124 0.9681 0.00000
125 0.9923 0.00000
126 1.0177 0.00000
127 1.0423 0.00000
128 1.0558 0.00000
129 1.0846 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
10.159 13.508 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.508 17.961 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.298 -0.002 0.001 8.411 0.004 -0.002
-0.003 -0.004 -0.002 -4.293 -0.002 0.004 8.402 0.003
-0.001 -0.002 0.001 -0.002 -4.292 -0.002 0.003 8.399
-0.002 -0.003 8.411 0.004 -0.002 -18.592 -0.008 0.004
0.009 0.012 0.004 8.402 0.003 -0.008 -18.576 -0.007
0.005 0.006 -0.002 0.003 8.399 0.004 -0.007 -18.571
total augmentation occupancy for first ion, spin component: 1
7.271 -3.082 0.058 -0.175 -0.110 0.008 -0.027 -0.017
-3.082 1.332 -0.042 0.141 0.083 -0.004 0.015 0.009
0.058 -0.042 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.175 0.141 -0.001 1.596 -0.006 0.005 0.129 0.003
-0.110 0.083 0.000 -0.006 1.597 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4834.68771 5213.49024 5564.17463 2003.74874 934.59573 -2161.09301
Hartree 6596.43297 7286.13772 8073.56546 1731.33849 762.49544 -1982.27655
E(xc) -723.03113 -723.77975 -724.95727 0.70264 0.41362 -0.18981
Local -13364.90938-14477.12330-15674.07635 -3708.29816 -1669.86039 4148.45065
n-local -64.96947 -63.08277 -66.63243 0.58580 0.55420 0.72294
augment 8.14559 9.83313 13.57129 -1.42600 -1.08937 -0.20554
Kinetic 2689.10885 2730.45982 2790.02679 -26.52968 -26.84106 -5.25712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7721261 -11.3021851 -11.5651464 0.1218485 0.2681805 0.1515541
in kB -2.0956704 -2.0120116 -2.0588239 0.0216914 0.0477414 0.0269796
external PRESSURE = -2.0555020 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.286E+02 0.114E+03 -.108E+03 0.280E+02 -.111E+03 -.143E+01 0.644E+00 -.304E+01 -.143E-03 -.158E-03 0.147E-03
-.503E+01 0.156E+03 -.735E+02 0.392E+01 -.153E+03 0.727E+02 0.110E+01 -.290E+01 0.864E+00 -.198E-03 0.191E-03 0.289E-03
0.105E+02 0.130E+03 0.252E+02 -.121E+02 -.127E+03 -.246E+02 0.161E+01 -.258E+01 -.523E+00 -.203E-03 0.454E-05 0.772E-04
-.176E+03 -.215E+02 0.528E+02 0.173E+03 0.218E+02 -.507E+02 0.293E+01 -.244E+00 -.218E+01 -.408E-03 -.104E-03 -.111E-03
-.104E+03 0.453E+02 -.173E+03 0.103E+03 -.444E+02 0.170E+03 0.670E+00 -.877E+00 0.281E+01 -.283E-03 -.885E-04 0.405E-03
-.119E+03 -.948E+02 -.136E+03 0.118E+03 0.941E+02 0.133E+03 0.912E+00 0.668E+00 0.267E+01 -.232E-03 -.314E-03 -.104E-03
0.298E+02 0.289E+02 0.173E+00 -.263E+02 -.301E+02 -.314E+00 -.343E+01 0.116E+01 0.148E+00 0.315E-03 0.671E-04 0.630E-03
0.626E+02 0.191E+02 0.473E+02 -.629E+02 -.219E+02 -.486E+02 0.251E+00 0.284E+01 0.126E+01 -.128E-03 -.877E-04 0.293E-03
0.170E+03 -.139E+03 -.219E+02 -.173E+03 0.141E+03 0.228E+02 0.247E+01 -.218E+01 -.987E+00 -.187E-03 0.300E-03 0.262E-03
0.583E+02 0.711E+02 -.137E+03 -.579E+02 -.720E+02 0.140E+03 -.409E+00 0.917E+00 -.223E+01 0.518E-03 -.462E-04 0.345E-03
0.870E+02 0.179E+03 0.173E+01 -.869E+02 -.181E+03 -.279E+01 -.775E-01 0.209E+01 0.105E+01 0.175E-03 -.116E-03 0.178E-03
-.117E+03 -.147E+02 -.476E+02 0.119E+03 0.162E+02 0.504E+02 -.176E+01 -.147E+01 -.282E+01 -.355E-03 0.358E-03 0.408E-03
-.122E+03 -.752E+02 -.329E+02 0.124E+03 0.736E+02 0.352E+02 -.209E+01 0.157E+01 -.224E+01 -.397E-03 -.352E-03 -.245E-04
-.157E+02 0.336E+02 0.189E+03 0.145E+02 -.349E+02 -.192E+03 0.120E+01 0.133E+01 0.336E+01 -.407E-03 0.117E-04 -.406E-03
0.260E+02 0.137E+03 -.663E+02 -.278E+02 -.138E+03 0.680E+02 0.187E+01 0.122E+01 -.164E+01 -.555E-03 0.695E-05 -.539E-03
-.144E+03 0.153E+03 -.511E+02 0.146E+03 -.155E+03 0.521E+02 -.167E+01 0.107E+01 -.982E+00 -.368E-03 0.352E-03 0.113E-03
0.864E+02 -.198E+03 -.274E+03 -.113E+03 0.206E+03 0.301E+03 0.267E+02 -.755E+01 -.264E+02 -.200E-03 -.645E-03 0.210E-03
0.167E+03 -.638E+02 0.688E+02 -.169E+03 0.619E+02 -.833E+02 0.126E+01 0.195E+01 0.145E+02 0.126E-03 -.381E-03 0.478E-03
-.977E+01 -.156E+03 -.223E+03 -.195E+02 0.156E+03 0.243E+03 0.293E+02 -.261E+00 -.202E+02 -.505E-04 -.478E-03 0.365E-03
0.129E+03 -.209E+03 0.255E+03 -.159E+03 0.226E+03 -.272E+03 0.304E+02 -.175E+02 0.166E+02 -.259E-03 -.546E-03 -.259E-03
0.100E+03 -.807E+02 0.106E+02 -.129E+03 0.585E+02 -.964E+01 0.282E+02 0.222E+02 -.918E+00 -.596E-03 0.536E-04 -.184E-03
-.120E+03 0.494E+02 0.938E+02 0.123E+03 -.512E+02 -.922E+02 -.360E+01 0.180E+01 -.150E+01 -.784E-03 0.298E-03 -.254E-03
0.111E+03 -.236E+03 0.278E+02 -.125E+03 0.206E+03 -.295E+02 0.142E+02 0.301E+02 0.179E+01 -.641E-03 -.752E-03 -.420E-03
-.214E+03 -.207E+03 0.188E+03 0.208E+03 0.196E+03 -.224E+03 0.659E+01 0.111E+02 0.358E+02 -.169E-03 -.188E-03 -.313E-03
0.127E+03 0.521E+02 -.529E+02 -.127E+03 -.531E+02 0.532E+02 -.581E+00 0.101E+01 -.363E+00 0.468E-04 0.225E-03 0.386E-03
0.140E+03 0.103E+03 0.162E+03 -.142E+03 -.118E+03 -.160E+03 0.134E+01 0.148E+02 -.144E+01 0.167E-03 0.828E-03 -.101E-03
0.190E+03 -.197E+02 -.108E+03 -.186E+03 0.107E+02 0.119E+03 -.416E+01 0.897E+01 -.113E+02 0.763E-03 0.165E-03 -.406E-03
-.704E+02 0.129E+03 0.335E+02 0.705E+02 -.130E+03 -.339E+02 -.129E+00 0.819E+00 0.441E+00 -.716E-03 0.501E-03 0.587E-05
-.250E+03 0.571E+02 0.563E+02 0.253E+03 -.681E+02 -.511E+02 -.272E+01 0.110E+02 -.507E+01 -.522E-03 0.820E-04 0.165E-03
0.651E+02 0.181E+03 0.827E+02 -.708E+02 -.186E+03 -.697E+02 0.564E+01 0.457E+01 -.131E+02 -.393E-03 0.501E-03 0.184E-03
0.397E+02 0.368E+02 0.704E+02 -.411E+02 -.402E+02 -.742E+02 0.147E+01 0.338E+01 0.377E+01 -.579E-04 -.201E-04 -.615E-05
0.525E+02 -.706E+02 0.392E+02 -.548E+02 0.752E+02 -.405E+02 0.225E+01 -.462E+01 0.127E+01 -.438E-04 -.659E-04 0.832E-05
-.596E+02 -.624E+02 -.346E+02 0.670E+02 0.655E+02 0.337E+02 -.738E+01 -.312E+01 0.988E+00 -.452E-03 -.277E-03 0.101E-03
0.136E+02 0.760E+02 0.291E+02 -.149E+02 -.798E+02 -.327E+02 0.127E+01 0.379E+01 0.358E+01 -.569E-04 0.136E-03 0.131E-03
0.189E+02 0.456E+02 -.696E+02 -.212E+02 -.470E+02 0.743E+02 0.231E+01 0.138E+01 -.467E+01 -.295E-04 0.736E-04 0.459E-05
-.511E+02 0.379E+02 -.323E+02 0.564E+02 -.381E+02 0.331E+02 -.530E+01 0.162E+00 -.790E+00 -.177E-03 0.483E-04 0.753E-04
-.410E+02 0.202E+02 -.287E+00 0.463E+02 -.194E+02 0.667E-01 -.529E+01 -.878E+00 0.226E+00 -.335E-03 0.752E-05 0.609E-04
0.244E+02 0.504E+02 0.620E+02 -.257E+02 -.529E+02 -.666E+02 0.136E+01 0.239E+01 0.461E+01 -.524E-04 0.175E-03 0.166E-03
0.500E+01 0.671E+02 -.416E+02 -.592E+01 -.706E+02 0.456E+02 0.914E+00 0.351E+01 -.400E+01 -.363E-04 0.185E-03 -.757E-04
-.803E+02 -.494E+02 -.462E+02 0.880E+02 0.520E+02 0.471E+02 -.777E+01 -.258E+01 -.938E+00 -.368E-03 -.174E-03 0.342E-04
-.609E+02 -.310E+02 0.533E+02 0.690E+02 0.314E+02 -.548E+02 -.800E+01 -.489E+00 0.151E+01 -.994E-04 -.345E-04 -.594E-04
0.259E+02 -.495E+02 -.380E+02 -.260E+02 0.514E+02 0.405E+02 0.412E-01 -.187E+01 -.247E+01 0.485E-06 -.110E-03 0.518E-04
0.536E+02 -.401E+02 0.319E+02 -.554E+02 0.413E+02 -.342E+02 0.180E+01 -.117E+01 0.224E+01 -.479E-05 -.543E-04 0.420E-04
0.220E+02 0.528E+02 -.278E+02 -.224E+02 -.558E+02 0.283E+02 0.416E+00 0.303E+01 -.488E+00 0.115E-03 0.106E-03 -.335E-04
-.743E+01 -.634E+01 -.514E+02 0.943E+01 0.755E+01 0.535E+02 -.199E+01 -.120E+01 -.208E+01 0.740E-04 0.107E-04 -.224E-04
-.126E+02 0.556E+02 -.181E+01 0.152E+02 -.571E+02 0.200E+01 -.266E+01 0.154E+01 -.188E+00 0.187E-04 0.799E-04 0.896E-04
0.478E+02 0.503E+02 -.457E+01 -.501E+02 -.521E+02 0.537E+01 0.231E+01 0.186E+01 -.802E+00 0.570E-04 0.109E-03 0.827E-04
-.313E+02 -.266E+01 0.686E+02 0.371E+02 0.463E+01 -.725E+02 -.576E+01 -.197E+01 0.386E+01 0.105E-03 0.121E-03 -.516E-04
0.877E+02 -.226E+02 0.491E+02 -.936E+02 0.258E+02 -.515E+02 0.594E+01 -.324E+01 0.240E+01 -.806E-04 0.154E-03 -.226E-04
0.333E+02 -.793E+02 -.319E+02 -.334E+02 0.863E+02 0.335E+02 0.184E+00 -.699E+01 -.168E+01 0.143E-03 0.386E-03 0.224E-04
0.927E+02 0.177E+02 0.229E+02 -.986E+02 -.197E+02 -.263E+02 0.595E+01 0.202E+01 0.345E+01 -.188E-03 -.753E-04 -.289E-03
-.967E+02 0.147E+02 -.743E+01 0.101E+03 -.165E+02 0.872E+01 -.479E+01 0.177E+01 -.129E+01 -.806E-04 0.523E-05 0.133E-04
-.353E+02 -.943E+01 0.826E+02 0.352E+02 0.947E+01 -.879E+02 0.663E-01 -.476E-01 0.528E+01 -.996E-04 0.244E-04 -.560E-04
0.173E+02 -.933E+02 0.918E+01 -.169E+02 0.101E+03 -.969E+01 -.418E+00 -.778E+01 0.514E+00 -.897E-04 -.639E-04 -.319E-04
-.769E+02 0.364E+02 -.385E+02 0.816E+02 -.390E+02 0.388E+02 -.468E+01 0.263E+01 -.276E+00 -.141E-03 0.607E-04 0.141E-03
0.177E+02 0.478E+02 -.561E+02 -.215E+02 -.513E+02 0.576E+02 0.382E+01 0.349E+01 -.154E+01 -.232E-04 0.659E-04 0.118E-03
-.227E+02 -.317E+02 -.763E+02 0.228E+02 0.356E+02 0.799E+02 -.123E+00 -.392E+01 -.365E+01 -.710E-04 -.121E-03 0.466E-04
-.139E+02 -.760E+02 -.407E+02 0.131E+02 0.812E+02 0.421E+02 0.756E+00 -.511E+01 -.140E+01 -.673E-04 0.978E-04 0.477E-04
-.852E+02 -.573E+01 -.326E+02 0.904E+02 0.462E+01 0.334E+02 -.522E+01 0.112E+01 -.743E+00 0.861E-04 -.775E-04 0.373E-04
0.258E+01 0.642E+01 -.701E+02 -.536E+01 -.939E+01 0.737E+02 0.277E+01 0.296E+01 -.356E+01 -.115E-03 -.138E-03 0.116E-03
0.435E+02 -.121E+03 0.830E+01 -.463E+02 0.129E+03 -.877E+01 0.290E+01 -.778E+01 0.475E+00 -.883E-04 -.343E-04 -.327E-04
-.814E+02 -.952E+02 -.179E+02 0.861E+02 0.101E+03 0.209E+02 -.473E+01 -.615E+01 -.298E+01 0.168E-03 0.209E-03 0.697E-04
0.332E+02 0.699E+01 0.468E+02 -.362E+02 -.704E+01 -.478E+02 0.295E+01 0.533E-01 0.915E+00 -.106E-03 0.146E-03 -.106E-03
-.319E+02 -.620E+01 0.639E+02 0.337E+02 0.688E+01 -.663E+02 -.182E+01 -.678E+00 0.241E+01 -.123E-03 0.101E-03 -.122E-03
-.141E+02 0.543E+02 -.348E+02 0.153E+02 -.564E+02 0.367E+02 -.117E+01 0.210E+01 -.191E+01 -.112E-03 0.353E-04 0.842E-04
0.293E+02 0.203E+02 -.220E+02 -.316E+02 -.188E+02 0.234E+02 0.233E+01 -.156E+01 -.139E+01 -.739E-04 0.628E-04 0.369E-04
-.376E+02 0.234E+02 -.495E+02 0.381E+02 -.232E+02 0.525E+02 -.571E+00 -.222E+00 -.301E+01 -.112E-04 0.583E-04 0.142E-03
-.327E+02 0.595E+02 0.874E+01 0.329E+02 -.624E+02 -.958E+01 -.285E+00 0.294E+01 0.845E+00 0.683E-05 0.327E-04 0.182E-04
-.755E+02 -.487E+02 -.254E+02 0.786E+02 0.544E+02 0.287E+02 -.300E+01 -.573E+01 -.330E+01 0.764E-05 0.126E-03 0.726E-04
-.474E+02 0.567E+01 0.875E+02 0.481E+02 -.532E+01 -.948E+02 -.728E+00 -.331E+00 0.723E+01 -.415E-04 0.674E-04 -.160E-03
0.585E+02 -.386E+01 0.619E+02 -.632E+02 0.702E+01 -.661E+02 0.480E+01 -.319E+01 0.425E+01 0.398E-03 -.232E-03 0.393E-03
-.322E+02 0.781E+02 0.512E+02 0.358E+02 -.831E+02 -.547E+02 -.364E+01 0.504E+01 0.355E+01 -.472E-03 0.566E-03 0.337E-03
-----------------------------------------------------------------------------------------------
-.106E+03 -.609E+02 0.550E+01 -.284E-13 -.199E-12 0.192E-12 0.106E+03 0.609E+02 -.552E+01 -.860E-02 0.146E-02 0.329E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80703 11.02497 6.20464 0.028943 -0.009944 0.002452
10.66580 8.78944 8.38578 -0.007675 -0.009146 -0.013342
13.58566 9.62503 5.93085 0.017357 -0.020952 -0.000809
18.91816 12.82275 5.23898 -0.002558 -0.005640 -0.005219
17.94610 10.93970 7.52300 -0.005645 -0.000764 0.004804
19.29939 14.93263 7.54366 -0.001420 -0.000393 -0.002444
10.10121 10.49488 7.86314 0.083076 0.011230 0.007311
12.65751 11.23430 6.14566 -0.034876 -0.006972 0.017071
6.94212 10.55829 8.37489 0.114324 -0.073074 -0.042342
5.68939 8.82802 10.50403 -0.011072 0.006341 -0.007240
6.36438 7.64335 7.76426 -0.006236 0.009771 -0.014685
17.62061 11.57689 5.79799 -0.005830 -0.011548 -0.014660
18.74958 14.59276 5.78729 -0.000365 0.009623 0.000862
17.45729 9.07788 3.69566 -0.023325 0.023861 -0.035129
16.52857 6.38770 4.69181 0.025691 0.050149 0.076605
19.47413 7.01792 4.72449 0.014162 0.003352 -0.005721
10.49685 11.63016 9.00328 0.004985 0.001038 -0.000101
8.45690 10.46410 7.74967 -0.201102 0.014894 0.032775
13.04453 11.92693 7.63264 0.010951 -0.009043 0.001109
13.06017 12.26008 4.90258 0.006965 -0.000772 -0.001009
16.11828 12.30206 5.71245 -0.002291 0.013576 -0.004177
17.63400 10.28732 4.78922 -0.002047 0.027750 0.029803
17.10359 14.88936 5.62148 -0.003088 0.004528 0.001202
19.57681 15.58292 4.73718 0.002432 0.003569 0.004391
6.35673 8.99625 8.89059 0.009813 0.032457 -0.001780
6.18476 8.07029 6.10822 -0.003528 0.006076 -0.000646
4.17463 9.60409 10.80974 -0.003113 -0.001588 0.007967
17.83589 7.51910 4.34391 0.004932 -0.035317 0.000953
20.70224 7.94530 3.95460 -0.047234 -0.044885 0.056004
15.81189 5.52360 3.39124 -0.023979 -0.040222 -0.129990
10.50795 10.30954 5.42026 -0.000829 -0.004759 -0.004339
10.34079 11.99198 5.94753 0.001388 0.009237 -0.004034
11.39591 11.99310 8.86359 -0.001011 -0.007689 0.000464
10.40533 8.01908 7.64370 -0.001161 0.005158 0.003706
10.19075 8.51264 9.33917 -0.007635 -0.000527 0.004247
11.75501 8.76313 8.53851 0.009208 -0.000565 0.003969
14.66945 9.81160 5.88901 -0.003372 -0.014226 0.006040
13.29990 9.13961 4.98520 0.002246 -0.010115 0.003606
13.39382 8.91603 6.74883 -0.004575 -0.005051 0.003075
13.96642 12.22174 7.72303 0.000709 -0.005021 0.007101
14.02165 12.30111 4.73943 0.023543 -0.001094 0.007452
6.89830 11.44475 9.57576 0.001970 0.018340 0.013693
6.07508 11.11960 7.30142 -0.004247 0.012677 -0.015333
5.49232 7.36539 10.71760 0.009340 0.004451 0.001071
6.63636 9.41291 11.49334 0.005544 0.004545 0.000298
7.65881 6.90478 7.85100 -0.000895 -0.003615 -0.002750
5.23169 6.75670 8.16335 -0.001017 0.004850 -0.000711
6.99646 8.36100 5.56908 -0.003083 0.004312 0.004045
5.34642 8.54080 5.77528 0.013304 -0.000937 0.004818
4.14901 10.59699 11.03117 0.003502 -0.005018 -0.001188
3.33359 9.32523 10.30840 0.016341 0.003993 0.009342
19.92006 12.45462 5.51940 -0.006037 0.000180 0.000290
18.89438 12.83930 4.13414 -0.002086 0.001869 0.000374
16.19732 13.28421 5.64871 -0.010362 -0.015864 -0.001246
18.90910 10.40794 7.56991 -0.007257 0.001984 0.000828
17.16153 10.23156 7.83028 -0.007918 0.006210 -0.003323
17.97263 11.75409 8.26306 -0.007483 0.000927 -0.002227
19.14254 15.98820 7.81690 0.001301 -0.001658 -0.000366
20.36700 14.70336 7.68296 0.001949 -0.001152 -0.000179
18.72988 14.32224 8.26060 0.000219 -0.001288 0.000082
16.78894 15.80575 5.57287 0.001698 -0.005159 0.001003
20.11907 16.29327 5.11299 -0.006980 -0.006060 -0.005593
16.02983 9.03052 3.25766 0.004251 -0.003310 -0.000539
18.33748 9.40313 2.53694 -0.002165 -0.000605 0.002732
17.12929 5.37601 5.61204 0.001916 -0.000866 -0.009269
15.42344 7.14410 5.34295 0.007474 -0.007673 -0.012072
19.75376 7.14031 6.18693 -0.002416 0.009298 -0.001060
19.59483 5.58966 4.30288 -0.001784 0.006561 0.001741
21.11195 8.75311 4.41093 0.024590 0.040205 0.018583
20.79651 7.99893 2.94590 0.006025 0.011186 -0.067185
15.14107 5.98505 2.77880 0.034682 -0.026487 0.040331
16.33784 4.81762 2.87881 -0.027133 0.034804 0.028507
-----------------------------------------------------------------------------------
total drift: -0.000859 -0.007300 -0.012683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7329521275 eV
energy without entropy= -383.7644223695 energy(sigma->0) = -383.74344221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.959 0.334 1.960
8 0.673 0.961 0.317 1.951
9 0.673 0.964 0.273 1.910
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.664 0.956 0.334 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.678 0.983 0.237 1.898
16 0.679 0.979 0.239 1.896
17 1.245 2.946 0.011 4.201
18 1.233 2.979 0.004 4.217
19 1.244 2.945 0.010 4.198
20 1.247 2.941 0.011 4.198
21 1.243 2.945 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.240 2.956 0.010 4.206
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.961 2.240 0.014 3.215
27 0.964 2.231 0.014 3.210
28 0.974 2.196 0.006 3.177
29 0.959 2.245 0.014 3.218
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 313.199
User time (sec): 307.358
System time (sec): 5.841
Elapsed time (sec): 313.189
Maximum memory used (kb): 2877400.
Average memory used (kb): N/A
Minor page faults: 257770
Major page faults: 0
Voluntary context switches: 3571