iterations/neb0_image04_iter16_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:22:18
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354800530 0.545421590 0.422454590
0.367399620 0.436455230 0.568888550
0.459000000 0.530200790 0.411890460
0.587182320 0.337274320 0.309428420
0.523260090 0.379224510 0.463122360
0.510327660 0.237558320 0.267927990
0.335726690 0.512379430 0.533467430
0.409963230 0.587700120 0.418210080
0.230482350 0.495995450 0.556145010
0.174832920 0.412992600 0.679453090
0.226450160 0.347275410 0.523608090
0.582450880 0.370694810 0.426455460
0.571215490 0.248199530 0.291549530
0.648746950 0.490625310 0.460091040
0.639680920 0.599403680 0.597527980
0.609328190 0.625400140 0.408079110
0.339033130 0.572645750 0.608741240
0.282850180 0.490356060 0.525518910
0.411641270 0.631963040 0.513390810
0.410326120 0.638598200 0.330437530
0.611104450 0.321707610 0.494468300
0.605022520 0.445828090 0.431407660
0.586491630 0.209512850 0.385784160
0.600910440 0.211247830 0.211620550
0.210859990 0.417288370 0.587585810
0.227682270 0.359596110 0.409987650
0.127306990 0.461294640 0.672310420
0.633230620 0.571703670 0.487173270
0.620452210 0.606111370 0.298334450
0.692485320 0.619232870 0.633897920
0.354359690 0.505002130 0.372408120
0.329862150 0.582559290 0.400431340
0.362788360 0.604824240 0.595679660
0.364068450 0.395449990 0.520406960
0.354727010 0.418387410 0.633392310
0.403113230 0.447431990 0.577165800
0.490833610 0.557668860 0.411242740
0.457586510 0.499494990 0.351042880
0.459912560 0.496111700 0.469344890
0.436881040 0.661309830 0.523603010
0.438698650 0.647269930 0.301717130
0.224739390 0.541685360 0.634116760
0.205005290 0.522604650 0.478428300
0.161962770 0.341291160 0.687603270
0.197880340 0.437354710 0.761340760
0.272378640 0.325625920 0.548525240
0.193315640 0.293886400 0.543945570
0.254104540 0.383674880 0.382109180
0.199203160 0.370363890 0.376039760
0.127136550 0.508906890 0.696015130
0.104651190 0.455364880 0.622497730
0.567751460 0.369020140 0.263476820
0.622507310 0.342394310 0.289838630
0.609482150 0.274579190 0.476950390
0.504226760 0.412104730 0.418444960
0.521938440 0.400913680 0.530502730
0.506379820 0.330405260 0.465471370
0.501006180 0.184445590 0.263277150
0.501060860 0.261700680 0.204553400
0.489898600 0.260430030 0.320675330
0.589205060 0.161170590 0.383526290
0.587717410 0.207165510 0.152888980
0.670775630 0.461903760 0.540744490
0.680467990 0.490277620 0.383424620
0.612216360 0.661501000 0.604134990
0.623372900 0.546426300 0.659206190
0.559573490 0.624607720 0.415764090
0.626321290 0.694251190 0.426181490
0.604073510 0.567702420 0.268474570
0.652015630 0.609673610 0.274252460
0.713893500 0.581979050 0.651677460
0.709493740 0.658317180 0.606605470
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)
0.35480053 0.54542159 0.42245459
0.36739962 0.43645523 0.56888855
0.45900000 0.53020079 0.41189046
0.58718232 0.33727432 0.30942842
0.52326009 0.37922451 0.46312236
0.51032766 0.23755832 0.26792799
0.33572669 0.51237943 0.53346743
0.40996323 0.58770012 0.41821008
0.23048235 0.49599545 0.55614501
0.17483292 0.41299260 0.67945309
0.22645016 0.34727541 0.52360809
0.58245088 0.37069481 0.42645546
0.57121549 0.24819953 0.29154953
0.64874695 0.49062531 0.46009104
0.63968092 0.59940368 0.59752798
0.60932819 0.62540014 0.40807911
0.33903313 0.57264575 0.60874124
0.28285018 0.49035606 0.52551891
0.41164127 0.63196304 0.51339081
0.41032612 0.63859820 0.33043753
0.61110445 0.32170761 0.49446830
0.60502252 0.44582809 0.43140766
0.58649163 0.20951285 0.38578416
0.60091044 0.21124783 0.21162055
0.21085999 0.41728837 0.58758581
0.22768227 0.35959611 0.40998765
0.12730699 0.46129464 0.67231042
0.63323062 0.57170367 0.48717327
0.62045221 0.60611137 0.29833445
0.69248532 0.61923287 0.63389792
0.35435969 0.50500213 0.37240812
0.32986215 0.58255929 0.40043134
0.36278836 0.60482424 0.59567966
0.36406845 0.39544999 0.52040696
0.35472701 0.41838741 0.63339231
0.40311323 0.44743199 0.57716580
0.49083361 0.55766886 0.41124274
0.45758651 0.49949499 0.35104288
0.45991256 0.49611170 0.46934489
0.43688104 0.66130983 0.52360301
0.43869865 0.64726993 0.30171713
0.22473939 0.54168536 0.63411676
0.20500529 0.52260465 0.47842830
0.16196277 0.34129116 0.68760327
0.19788034 0.43735471 0.76134076
0.27237864 0.32562592 0.54852524
0.19331564 0.29388640 0.54394557
0.25410454 0.38367488 0.38210918
0.19920316 0.37036389 0.37603976
0.12713655 0.50890689 0.69601513
0.10465119 0.45536488 0.62249773
0.56775146 0.36902014 0.26347682
0.62250731 0.34239431 0.28983863
0.60948215 0.27457919 0.47695039
0.50422676 0.41210473 0.41844496
0.52193844 0.40091368 0.53050273
0.50637982 0.33040526 0.46547137
0.50100618 0.18444559 0.26327715
0.50106086 0.26170068 0.20455340
0.48989860 0.26043003 0.32067533
0.58920506 0.16117059 0.38352629
0.58771741 0.20716551 0.15288898
0.67077563 0.46190376 0.54074449
0.68046799 0.49027762 0.38342462
0.61221636 0.66150100 0.60413499
0.62337290 0.54642630 0.65920619
0.55957349 0.62460772 0.41576409
0.62632129 0.69425119 0.42618149
0.60407351 0.56770242 0.26847457
0.65201563 0.60967361 0.27425246
0.71389350 0.58197905 0.65167746
0.70949374 0.65831718 0.60660547
position of ions in cartesian coordinates (Angst):
10.64401590 10.90843180 6.33681885
11.02198860 8.72910460 8.53332825
13.77000000 10.60401580 6.17835690
17.61546960 6.74548640 4.64142630
15.69780270 7.58449020 6.94683540
15.30982980 4.75116640 4.01891985
10.07180070 10.24758860 8.00201145
12.29889690 11.75400240 6.27315120
6.91447050 9.91990900 8.34217515
5.24498760 8.25985200 10.19179635
6.79350480 6.94550820 7.85412135
17.47352640 7.41389620 6.39683190
17.13646470 4.96399060 4.37324295
19.46240850 9.81250620 6.90136560
19.19042760 11.98807360 8.96291970
18.27984570 12.50800280 6.12118665
10.17099390 11.45291500 9.13111860
8.48550540 9.80712120 7.88278365
12.34923810 12.63926080 7.70086215
12.30978360 12.77196400 4.95656295
18.33313350 6.43415220 7.41702450
18.15067560 8.91656180 6.47111490
17.59474890 4.19025700 5.78676240
18.02731320 4.22495660 3.17430825
6.32579970 8.34576740 8.81378715
6.83046810 7.19192220 6.14981475
3.81920970 9.22589280 10.08465630
18.99691860 11.43407340 7.30759905
18.61356630 12.12222740 4.47501675
20.77455960 12.38465740 9.50846880
10.63079070 10.10004260 5.58612180
9.89586450 11.65118580 6.00647010
10.88365080 12.09648480 8.93519490
10.92205350 7.90899980 7.80610440
10.64181030 8.36774820 9.50088465
12.09339690 8.94863980 8.65748700
14.72500830 11.15337720 6.16864110
13.72759530 9.98989980 5.26564320
13.79737680 9.92223400 7.04017335
13.10643120 13.22619660 7.85404515
13.16095950 12.94539860 4.52575695
6.74218170 10.83370720 9.51175140
6.15015870 10.45209300 7.17642450
4.85888310 6.82582320 10.31404905
5.93641020 8.74709420 11.42011140
8.17135920 6.51251840 8.22787860
5.79946920 5.87772800 8.15918355
7.62313620 7.67349760 5.73163770
5.97609480 7.40727780 5.64059640
3.81409650 10.17813780 10.44022695
3.13953570 9.10729760 9.33746595
17.03254380 7.38040280 3.95215230
18.67521930 6.84788620 4.34757945
18.28446450 5.49158380 7.15425585
15.12680280 8.24209460 6.27667440
15.65815320 8.01827360 7.95754095
15.19139460 6.60810520 6.98207055
15.03018540 3.68891180 3.94915725
15.03182580 5.23401360 3.06830100
14.69695800 5.20860060 4.81012995
17.67615180 3.22341180 5.75289435
17.63152230 4.14331020 2.29333470
20.12326890 9.23807520 8.11116735
20.41403970 9.80555240 5.75136930
18.36649080 13.23002000 9.06202485
18.70118700 10.92852600 9.88809285
16.78720470 12.49215440 6.23646135
18.78963870 13.88502380 6.39272235
18.12220530 11.35404840 4.02711855
19.56046890 12.19347220 4.11378690
21.41680500 11.63958100 9.77516190
21.28481220 13.16634360 9.09908205
--------------------------------------------------------------------------------------------------------
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 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2378
Maximum index for augmentation-charges 4253 (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 : 306
total energy-change (2. order) : 0.1618956E+04 (-0.4228051E+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 = 14854.20151481
-Hartree energ DENC = -20372.21238590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75928544
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01762548
eigenvalues EBANDS = -932.62480956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.95593150 eV
energy without entropy = 1618.97355698 energy(sigma->0) = 1618.96180666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320935E+04 (-0.1241970E+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 = 14854.20151481
-Hartree energ DENC = -20372.21238590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75928544
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04758917
eigenvalues EBANDS = -2253.62463982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.02131589 eV
energy without entropy = 297.97372672 energy(sigma->0) = 298.00545284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521278E+03 (-0.6485513E+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 = 14854.20151481
-Hartree energ DENC = -20372.21238590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75928544
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01941619
eigenvalues EBANDS = -2905.72423488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10645214 eV
energy without entropy = -354.12586833 energy(sigma->0) = -354.11292421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915250E+02 (-0.7881170E+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 = 14854.20151481
-Hartree energ DENC = -20372.21238590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75928544
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034076
eigenvalues EBANDS = -2984.88766435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25895704 eV
energy without entropy = -433.28929780 energy(sigma->0) = -433.26907063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844790E+01 (-0.1842535E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2941322 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -20372.21238590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75928544
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03053459
eigenvalues EBANDS = -2986.73264784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10374671 eV
energy without entropy = -435.13428130 energy(sigma->0) = -435.11392490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604140E+02 (-0.1504848E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3970082 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -20798.97317105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11175567
PAW double counting = 10128.81400832 -9983.32951612
entropy T*S EENTRO = 0.04229131
eigenvalues EBANDS = -2534.17093425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06234571 eV
energy without entropy = -389.10463702 energy(sigma->0) = -389.07644281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495159E+01 (-0.1251804E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1010172 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -20938.93293337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31683378
PAW double counting = 15037.89774969 -14893.13315509
entropy T*S EENTRO = 0.04318727
eigenvalues EBANDS = -2398.20208906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56718637 eV
energy without entropy = -385.61037364 energy(sigma->0) = -385.58158213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1436042E+01 (-0.2439909E+00)
number of electron 184.0000004 magnetization
augmentation part 6.1989799 magnetization
Broyden mixing:
rms(total) = 0.42994E+00 rms(broyden)= 0.42988E+00
rms(prec ) = 0.44842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2684 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21009.26289122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28904262
PAW double counting = 17261.75898707 -17117.20377802
entropy T*S EENTRO = 0.02750523
eigenvalues EBANDS = -2330.18323032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13114424 eV
energy without entropy = -384.15864947 energy(sigma->0) = -384.14031265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5586288E+00 (-0.7554443E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1685862 magnetization
Broyden mixing:
rms(total) = 0.11896E+00 rms(broyden)= 0.11875E+00
rms(prec ) = 0.13992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.2909 1.1293 0.9731 0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21089.95811177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48036806
PAW double counting = 18937.87449944 -18793.62425551
entropy T*S EENTRO = 0.03221637
eigenvalues EBANDS = -2252.82045247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57251547 eV
energy without entropy = -383.60473184 energy(sigma->0) = -383.58325426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4838922E-01 (-0.5210862E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1599472 magnetization
Broyden mixing:
rms(total) = 0.79324E-01 rms(broyden)= 0.79159E-01
rms(prec ) = 0.95223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
2.2619 1.3413 1.0176 1.0176 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21107.06861428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97142056
PAW double counting = 19006.77572038 -18862.48982109
entropy T*S EENTRO = 0.02561933
eigenvalues EBANDS = -2236.18167155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52412624 eV
energy without entropy = -383.54974557 energy(sigma->0) = -383.53266602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2636384E-01 (-0.3165207E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1561367 magnetization
Broyden mixing:
rms(total) = 0.65672E-01 rms(broyden)= 0.65629E-01
rms(prec ) = 0.80135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.1513 1.7309 1.0485 1.0485 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21119.45617766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23334613
PAW double counting = 19011.36906147 -18867.03607150
entropy T*S EENTRO = 0.03592037
eigenvalues EBANDS = -2224.08706163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49776240 eV
energy without entropy = -383.53368278 energy(sigma->0) = -383.50973586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2226389E-01 (-0.1250500E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1545798 magnetization
Broyden mixing:
rms(total) = 0.78034E-01 rms(broyden)= 0.77795E-01
rms(prec ) = 0.89074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.2108 1.5948 1.2304 1.2304 0.9497 0.7487 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21136.90736744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55889517
PAW double counting = 18996.84831765 -18852.45889639
entropy T*S EENTRO = 0.04104926
eigenvalues EBANDS = -2207.00071717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47549852 eV
energy without entropy = -383.51654778 energy(sigma->0) = -383.48918160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5003516E-02 (-0.1112264E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1525513 magnetization
Broyden mixing:
rms(total) = 0.76153E-01 rms(broyden)= 0.75896E-01
rms(prec ) = 0.87379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.4519 2.4519 1.1361 1.1361 0.9489 0.6054 0.6054 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21142.63476409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66996683
PAW double counting = 19001.74873706 -18857.34755834
entropy T*S EENTRO = 0.03914949
eigenvalues EBANDS = -2201.38924635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47049500 eV
energy without entropy = -383.50964449 energy(sigma->0) = -383.48354483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7698878E-02 (-0.1259315E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1537540 magnetization
Broyden mixing:
rms(total) = 0.32234E-01 rms(broyden)= 0.31800E-01
rms(prec ) = 0.40925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.6091 2.6091 1.0935 1.0935 0.9325 0.9325 0.6283 0.6283 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21154.78918837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86501599
PAW double counting = 18979.45818384 -18835.01376248
entropy T*S EENTRO = 0.04071107
eigenvalues EBANDS = -2189.46697658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46279612 eV
energy without entropy = -383.50350719 energy(sigma->0) = -383.47636648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2811341E-02 (-0.8153735E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1518741 magnetization
Broyden mixing:
rms(total) = 0.32709E-01 rms(broyden)= 0.32686E-01
rms(prec ) = 0.39886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
3.2413 2.5782 1.2121 1.2121 1.0382 1.0382 0.9330 0.6034 0.6034 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21161.94396373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97379725
PAW double counting = 18972.07212585 -18827.61931921
entropy T*S EENTRO = 0.04030554
eigenvalues EBANDS = -2182.43177358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46560746 eV
energy without entropy = -383.50591300 energy(sigma->0) = -383.47904264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9916584E-02 (-0.2417843E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1496014 magnetization
Broyden mixing:
rms(total) = 0.23345E-01 rms(broyden)= 0.23224E-01
rms(prec ) = 0.27979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
3.4446 2.5582 1.4460 1.4460 1.0330 1.0330 0.6815 0.6815 0.7124 0.6439
0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21173.48522316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10759319
PAW double counting = 18948.44101672 -18803.97611576
entropy T*S EENTRO = 0.04080024
eigenvalues EBANDS = -2171.04681569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47552405 eV
energy without entropy = -383.51632429 energy(sigma->0) = -383.48912413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8681809E-02 (-0.4256628E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1487773 magnetization
Broyden mixing:
rms(total) = 0.14638E-01 rms(broyden)= 0.14524E-01
rms(prec ) = 0.17673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
3.6018 2.4976 1.4132 1.4132 0.9917 0.9917 0.9994 0.6943 0.6943 0.6230
0.6230 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21178.05510779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14004160
PAW double counting = 18942.19508282 -18797.73010595
entropy T*S EENTRO = 0.03902379
eigenvalues EBANDS = -2166.51636074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48420586 eV
energy without entropy = -383.52322964 energy(sigma->0) = -383.49721378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6283570E-02 (-0.1116848E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1494057 magnetization
Broyden mixing:
rms(total) = 0.10966E-01 rms(broyden)= 0.10962E-01
rms(prec ) = 0.13712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
4.1490 2.4520 1.9113 1.2379 1.2379 1.0896 1.0896 1.0051 0.6688 0.6688
0.7166 0.6220 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21180.69359460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15449004
PAW double counting = 18942.56797384 -18798.10072399
entropy T*S EENTRO = 0.03907738
eigenvalues EBANDS = -2163.90093250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49048943 eV
energy without entropy = -383.52956681 energy(sigma->0) = -383.50351522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1096527E-01 (-0.1680320E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1493942 magnetization
Broyden mixing:
rms(total) = 0.69481E-02 rms(broyden)= 0.69442E-02
rms(prec ) = 0.86735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
5.1513 2.3775 2.3775 1.6783 1.1507 1.1157 1.1157 0.9107 0.9107 0.6711
0.6711 0.6470 0.6470 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21185.90150190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18215012
PAW double counting = 18940.48645096 -18796.01706452
entropy T*S EENTRO = 0.03907996
eigenvalues EBANDS = -2158.73378973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50145469 eV
energy without entropy = -383.54053466 energy(sigma->0) = -383.51448135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6612189E-02 (-0.6242676E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1494987 magnetization
Broyden mixing:
rms(total) = 0.52929E-02 rms(broyden)= 0.52548E-02
rms(prec ) = 0.61695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
5.7066 2.4932 2.4932 1.4735 1.1689 1.1689 1.1007 1.1007 1.0132 1.0132
0.6639 0.6639 0.6214 0.6214 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21188.44979465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18915122
PAW double counting = 18938.83143692 -18794.36055065
entropy T*S EENTRO = 0.03957434
eigenvalues EBANDS = -2156.20110448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50806688 eV
energy without entropy = -383.54764122 energy(sigma->0) = -383.52125833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4410496E-02 (-0.4644282E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1490534 magnetization
Broyden mixing:
rms(total) = 0.63958E-02 rms(broyden)= 0.63723E-02
rms(prec ) = 0.73742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
6.3495 3.0312 2.4333 1.5953 1.5953 1.0299 1.0299 1.1242 1.0844 1.0844
0.6757 0.6757 0.7295 0.7295 0.5806 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21189.47546756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18795163
PAW double counting = 18938.15124067 -18793.68072155
entropy T*S EENTRO = 0.03903737
eigenvalues EBANDS = -2155.17773835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51247738 eV
energy without entropy = -383.55151475 energy(sigma->0) = -383.52548984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4525848E-02 (-0.2775323E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1488940 magnetization
Broyden mixing:
rms(total) = 0.29376E-02 rms(broyden)= 0.29197E-02
rms(prec ) = 0.32859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
6.9077 3.2120 2.3973 1.8596 1.8596 1.0596 1.0596 1.0970 1.0511 1.0511
0.6704 0.6704 0.7951 0.7951 0.2956 0.6272 0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.18147325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18336359
PAW double counting = 18941.22851397 -18796.75839077
entropy T*S EENTRO = 0.03934726
eigenvalues EBANDS = -2154.47158444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51700323 eV
energy without entropy = -383.55635049 energy(sigma->0) = -383.53011898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1689372E-02 (-0.1004307E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1488119 magnetization
Broyden mixing:
rms(total) = 0.16805E-02 rms(broyden)= 0.16781E-02
rms(prec ) = 0.19885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
7.2839 3.5722 2.3500 1.7243 1.7243 1.1810 1.1810 1.3439 1.0580 1.0580
0.9921 0.9921 0.6713 0.6713 0.7015 0.7015 0.5847 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.43520115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18107635
PAW double counting = 18942.06922966 -18797.59888138
entropy T*S EENTRO = 0.03932560
eigenvalues EBANDS = -2154.21746209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51869260 eV
energy without entropy = -383.55801820 energy(sigma->0) = -383.53180113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1926560E-02 (-0.1210840E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1491034 magnetization
Broyden mixing:
rms(total) = 0.20388E-02 rms(broyden)= 0.20287E-02
rms(prec ) = 0.23349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
7.8463 3.9035 2.3370 2.3370 1.5732 1.5732 1.1765 1.1765 1.0817 1.0817
0.9458 0.9458 1.0282 0.6704 0.6704 0.2956 0.6792 0.6792 0.5800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.49177954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17499541
PAW double counting = 18943.66850370 -18799.19750167
entropy T*S EENTRO = 0.03951235
eigenvalues EBANDS = -2154.15756982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52061916 eV
energy without entropy = -383.56013151 energy(sigma->0) = -383.53378994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8428914E-03 (-0.4184651E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1490658 magnetization
Broyden mixing:
rms(total) = 0.11020E-02 rms(broyden)= 0.11001E-02
rms(prec ) = 0.12461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
7.9607 4.1544 2.4694 2.4694 1.6607 1.6607 1.1958 1.1958 1.1150 1.1150
0.9570 0.9570 0.9377 0.9377 0.6711 0.6711 0.2956 0.6881 0.6881 0.5816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.55626950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17370096
PAW double counting = 18943.83271173 -18799.36156374
entropy T*S EENTRO = 0.03945078
eigenvalues EBANDS = -2154.09271269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52146205 eV
energy without entropy = -383.56091283 energy(sigma->0) = -383.53461231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3705988E-03 (-0.1155909E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1490178 magnetization
Broyden mixing:
rms(total) = 0.51281E-03 rms(broyden)= 0.51055E-03
rms(prec ) = 0.60257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
8.3752 4.8083 2.6682 2.6682 1.9678 1.9678 1.2195 1.2195 1.1256 1.1256
1.0043 1.0043 1.0645 0.9123 0.9123 0.6709 0.6709 0.2956 0.6782 0.6782
0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.56551967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17299545
PAW double counting = 18943.54381258 -18799.07266883
entropy T*S EENTRO = 0.03941336
eigenvalues EBANDS = -2154.08308595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52183265 eV
energy without entropy = -383.56124601 energy(sigma->0) = -383.53497044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3344603E-03 (-0.2215394E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1489452 magnetization
Broyden mixing:
rms(total) = 0.42173E-03 rms(broyden)= 0.41947E-03
rms(prec ) = 0.46158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
8.4109 5.0486 2.6788 2.6788 1.8686 1.8686 1.2308 1.2308 1.2167 0.9974
0.9974 1.0625 1.0625 0.9408 0.9408 0.2956 0.6708 0.6708 0.8494 0.6878
0.6878 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.58448630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17297672
PAW double counting = 18943.16131405 -18798.69026195
entropy T*S EENTRO = 0.03938492
eigenvalues EBANDS = -2154.06431496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52216711 eV
energy without entropy = -383.56155203 energy(sigma->0) = -383.53529542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4268756E-04 (-0.1544013E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1489444 magnetization
Broyden mixing:
rms(total) = 0.31602E-03 rms(broyden)= 0.31585E-03
rms(prec ) = 0.35711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
8.5492 5.2035 2.7190 2.7190 1.5958 1.5958 1.4849 1.4849 1.3606 1.1948
1.1948 1.1022 1.1022 1.0062 1.0062 0.2956 0.6709 0.6709 0.8630 0.8630
0.6787 0.6787 0.5810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.58497172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17304258
PAW double counting = 18943.27860875 -18798.80759092
entropy T*S EENTRO = 0.03938857
eigenvalues EBANDS = -2154.06390747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52220980 eV
energy without entropy = -383.56159837 energy(sigma->0) = -383.53533932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7260509E-04 (-0.5606465E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1489888 magnetization
Broyden mixing:
rms(total) = 0.40088E-03 rms(broyden)= 0.40059E-03
rms(prec ) = 0.42749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6660
8.6658 5.4589 2.9536 2.5040 1.8055 1.8055 1.1288 1.1288 1.3887 1.3887
1.1253 1.1253 1.1435 0.9735 0.9735 0.9698 0.9698 0.2956 0.6709 0.6709
0.8893 0.6830 0.6830 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.58533657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17292482
PAW double counting = 18943.10286324 -18798.63186585
entropy T*S EENTRO = 0.03939564
eigenvalues EBANDS = -2154.06348409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52228240 eV
energy without entropy = -383.56167804 energy(sigma->0) = -383.53541428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3020820E-04 (-0.1429174E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1489719 magnetization
Broyden mixing:
rms(total) = 0.19778E-03 rms(broyden)= 0.19756E-03
rms(prec ) = 0.22190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
8.7290 5.5506 2.9922 2.4675 1.8707 1.8707 1.7815 1.5549 1.1761 1.1761
1.1648 1.1648 1.0580 1.0580 0.9553 0.9553 0.2956 0.6709 0.6709 1.0128
0.8770 0.8770 0.6817 0.6817 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.59145512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17316063
PAW double counting = 18942.99145502 -18798.52053509
entropy T*S EENTRO = 0.03938640
eigenvalues EBANDS = -2154.05754487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52231261 eV
energy without entropy = -383.56169901 energy(sigma->0) = -383.53544141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3318130E-04 (-0.3049470E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1489379 magnetization
Broyden mixing:
rms(total) = 0.18914E-03 rms(broyden)= 0.18877E-03
rms(prec ) = 0.20194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
8.8356 5.8042 3.5753 2.5317 2.5317 1.8759 1.8759 1.0329 1.0329 1.1785
1.1785 1.3604 0.2956 1.0016 1.0016 1.0614 1.0614 0.6709 0.6709 0.9551
0.9551 0.9202 0.8463 0.6815 0.6815 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.59278338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17320486
PAW double counting = 18942.87889151 -18798.40800137
entropy T*S EENTRO = 0.03938748
eigenvalues EBANDS = -2154.05626530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52234579 eV
energy without entropy = -383.56173327 energy(sigma->0) = -383.53547495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2217149E-04 (-0.7578731E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1489426 magnetization
Broyden mixing:
rms(total) = 0.14043E-03 rms(broyden)= 0.14036E-03
rms(prec ) = 0.14830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
8.9278 6.1212 4.0545 2.5920 2.5920 1.7856 1.7856 1.0345 1.0345 1.2032
1.2032 1.3881 1.3881 0.2956 1.1111 1.1111 0.9830 0.9830 1.1023 0.6709
0.6709 0.8933 0.8933 0.8433 0.6817 0.6817 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.59297134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17316751
PAW double counting = 18942.81259974 -18798.34167367
entropy T*S EENTRO = 0.03938684
eigenvalues EBANDS = -2154.05609745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52236796 eV
energy without entropy = -383.56175480 energy(sigma->0) = -383.53549691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9322193E-05 (-0.8698350E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1489426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.20151481
-Hartree energ DENC = -21190.59025147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17310007
PAW double counting = 18942.87298494 -18798.40201941
entropy T*S EENTRO = 0.03938823
eigenvalues EBANDS = -2154.05880005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52237729 eV
energy without entropy = -383.56176551 energy(sigma->0) = -383.53550670
--------------------------------------------------------------------------------------------------------
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 -57.6021 2 -57.5225 3 -57.9073 4 -57.7095 5 -57.6136
6 -58.0378 7 -93.1682 8 -93.4644 9 -93.2865 10 -93.0008
11 -92.9534 12 -93.2453 13 -93.6050 14 -93.2927 15 -93.0251
16 -93.1817 17 -79.4717 18 -79.9116 19 -80.4008 20 -80.1554
21 -79.5666 22 -79.9328 23 -80.5202 24 -80.2940 25 -72.1651
26 -72.3454 27 -72.4900 28 -72.1538 29 -72.6533 30 -72.3875
31 -41.7087 32 -41.6290 33 -43.5295 34 -41.3351 35 -41.2805
36 -41.3656 37 -41.7140 38 -41.7579 39 -41.6897 40 -44.7517
41 -44.5795 42 -40.0445 43 -39.9453 44 -40.0045 45 -39.9990
46 -39.9092 47 -39.9885 48 -43.0562 49 -43.0712 50 -43.1863
51 -43.1996 52 -41.8384 53 -41.7409 54 -43.6411 55 -41.4643
56 -41.4091 57 -41.4730 58 -41.8213 59 -41.8735 60 -41.8080
61 -44.8287 62 -44.7286 63 -40.0611 64 -40.0181 65 -40.0947
66 -40.0677 67 -40.1439 68 -40.1576 69 -43.3673 70 -43.3480
71 -43.0949 72 -43.1077
E-fermi : -5.3386 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0786 2.00000
2 -24.9143 2.00000
3 -24.5131 2.00000
4 -24.4097 2.00000
5 -24.2701 2.00000
6 -24.2032 2.00000
7 -23.7428 2.00000
8 -23.6788 2.00000
9 -20.8429 2.00000
10 -20.6749 2.00000
11 -20.5415 2.00000
12 -20.4894 2.00000
13 -19.7998 2.00000
14 -19.7249 2.00000
15 -17.3379 2.00000
16 -17.2307 2.00000
17 -16.8512 2.00000
18 -16.7350 2.00000
19 -16.4420 2.00000
20 -16.3431 2.00000
21 -13.7528 2.00000
22 -13.7306 2.00000
23 -13.4706 2.00000
24 -13.3289 2.00000
25 -13.0215 2.00000
26 -12.9649 2.00000
27 -12.5505 2.00000
28 -12.4163 2.00000
29 -12.4094 2.00000
30 -12.3290 2.00000
31 -11.8321 2.00000
32 -11.7543 2.00000
33 -11.7481 2.00000
34 -11.6010 2.00000
35 -11.5098 2.00000
36 -11.4640 2.00000
37 -10.7277 2.00000
38 -10.6310 2.00000
39 -10.3270 2.00000
40 -10.2429 2.00000
41 -10.0544 2.00000
42 -9.9889 2.00000
43 -9.8899 2.00000
44 -9.8148 2.00000
45 -9.8082 2.00000
46 -9.7859 2.00000
47 -9.7179 2.00000
48 -9.6430 2.00000
49 -9.5469 2.00000
50 -9.5038 2.00000
51 -9.3793 2.00000
52 -9.3396 2.00000
53 -9.2666 2.00000
54 -9.1783 2.00000
55 -9.1658 2.00000
56 -9.1051 2.00000
57 -8.8499 2.00000
58 -8.8053 2.00000
59 -8.7592 2.00000
60 -8.7016 2.00000
61 -8.6411 2.00000
62 -8.4814 2.00000
63 -8.3249 2.00000
64 -8.2532 2.00000
65 -8.2305 2.00000
66 -8.1431 2.00000
67 -8.0353 2.00000
68 -8.0153 2.00000
69 -7.8623 2.00000
70 -7.7900 2.00000
71 -7.7430 2.00000
72 -7.5580 2.00000
73 -7.4877 2.00000
74 -7.4029 2.00000
75 -7.3290 2.00000
76 -7.2498 2.00000
77 -7.2046 2.00000
78 -7.1357 2.00000
79 -7.0749 2.00000
80 -7.0163 2.00000
81 -6.8824 2.00000
82 -6.8460 2.00000
83 -6.7262 2.00000
84 -6.6610 2.00000
85 -6.2702 2.00000
86 -6.2539 2.00000
87 -6.0484 2.00001
88 -6.0264 2.00001
89 -5.8292 2.00285
90 -5.5656 2.06812
91 -5.5229 2.02981
92 -5.4730 1.89920
93 -0.9430 -0.00000
94 -0.7244 -0.00000
95 -0.5546 -0.00000
96 -0.4655 -0.00000
97 -0.2902 -0.00000
98 -0.2793 -0.00000
99 -0.1167 -0.00000
100 -0.0427 -0.00000
101 0.0359 0.00000
102 0.1908 0.00000
103 0.2147 0.00000
104 0.2407 0.00000
105 0.2907 0.00000
106 0.3486 0.00000
107 0.4084 0.00000
108 0.4267 0.00000
109 0.4744 0.00000
110 0.4871 0.00000
111 0.5294 0.00000
112 0.5771 0.00000
113 0.6100 0.00000
114 0.6615 0.00000
115 0.7092 0.00000
116 0.7128 0.00000
117 0.7441 0.00000
118 0.7723 0.00000
119 0.8180 0.00000
120 0.8361 0.00000
121 0.8505 0.00000
122 0.8832 0.00000
123 0.9150 0.00000
124 0.9255 0.00000
125 0.9953 0.00000
126 1.0141 0.00000
127 1.0587 0.00000
128 1.0686 0.00000
129 1.0914 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3061.10328 5547.76240 6245.32346 1028.81466 1064.26408 -903.09832
Hartree 5137.09990 7572.59442 8480.88813 801.30443 900.43798 -861.06775
E(xc) -724.08568 -723.60448 -724.11632 0.69554 0.40434 0.00920
Local -10178.94356-15082.70847-16730.84119 -1787.51810 -1951.57734 1776.69677
n-local -63.44665 -63.63579 -66.42933 0.31967 0.49931 1.14075
augment 10.06565 9.30676 11.92276 -2.14309 -0.59397 -0.50013
Kinetic 2734.37380 2716.69174 2759.03416 -41.60133 -13.25954 -13.03333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0705164 -10.8306754 -11.4555834 -0.1282133 0.1748598 0.1471860
in kB -1.9707700 -1.9280736 -2.0393196 -0.0228245 0.0311285 0.0262020
external PRESSURE = -1.9793877 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.165E+02 0.116E+03 -.883E+02 0.163E+02 -.113E+03 -.135E+01 0.194E+00 -.338E+01 -.785E-04 -.885E-04 0.940E-04
-.253E+02 0.126E+03 -.784E+02 0.236E+02 -.123E+03 0.776E+02 0.174E+01 -.247E+01 0.786E+00 -.147E-03 0.313E-04 0.518E-04
-.437E+02 0.809E+01 0.434E+02 0.414E+02 -.628E+01 -.430E+02 0.226E+01 -.179E+01 -.422E+00 -.165E-03 -.372E-04 0.997E-06
-.653E+02 -.785E+01 0.123E+03 0.641E+02 0.635E+01 -.120E+03 0.113E+01 0.150E+01 -.326E+01 -.104E-03 -.248E-04 0.120E-03
0.823E+02 0.447E+02 -.654E+02 -.793E+02 -.448E+02 0.645E+02 -.300E+01 0.952E-01 0.865E+00 -.507E-04 -.783E-04 0.437E-04
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.294E+01 -.211E+00 -.836E+00 -.533E-04 0.955E-04 0.691E-04
0.121E+02 0.209E+02 -.249E+01 -.851E+01 -.211E+02 0.245E+01 -.360E+01 0.182E+00 0.519E-01 0.184E-03 0.219E-04 0.644E-04
0.650E+01 -.260E+02 0.580E+02 -.591E+01 0.227E+02 -.589E+02 -.605E+00 0.337E+01 0.863E+00 -.108E-03 -.843E-04 0.626E-04
0.175E+03 -.127E+03 -.125E+02 -.177E+03 0.129E+03 0.131E+02 0.235E+01 -.205E+01 -.610E+00 -.210E-03 -.388E-03 -.389E-04
0.918E+02 0.759E+02 -.134E+03 -.922E+02 -.768E+02 0.137E+03 0.397E+00 0.880E+00 -.221E+01 0.584E-03 -.131E-03 -.285E-03
0.629E+02 0.183E+03 -.163E+02 -.623E+02 -.186E+03 0.157E+02 -.554E+00 0.235E+01 0.689E+00 -.246E-04 0.323E-03 -.752E-03
-.112E+00 0.371E+02 0.723E+01 -.220E+01 -.395E+02 -.744E+01 0.231E+01 0.239E+01 0.216E+00 -.165E-03 -.284E-03 0.381E-04
0.131E+02 0.520E+02 0.768E+02 -.155E+02 -.500E+02 -.777E+02 0.247E+01 -.199E+01 0.958E+00 -.662E-04 0.217E-04 0.185E-03
-.231E+03 0.125E+02 -.188E+02 0.234E+03 -.126E+02 0.197E+02 -.333E+01 0.397E-01 -.850E+00 0.117E-03 -.323E-03 -.923E-04
-.150E+02 -.748E+02 -.133E+03 0.142E+02 0.753E+02 0.136E+03 0.827E+00 -.476E+00 -.228E+01 -.586E-03 -.719E-04 0.787E-04
-.112E+02 -.177E+03 0.182E+02 0.104E+02 0.178E+03 -.191E+02 0.813E+00 -.159E+01 0.899E+00 -.256E-03 0.178E-03 -.358E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.251E+02 0.155E+01 -.286E+02 -.123E-03 -.300E-03 -.447E-04
0.146E+03 -.353E+01 0.477E+02 -.145E+03 -.649E+01 -.587E+02 -.987E+00 0.100E+02 0.110E+02 -.196E-03 -.222E-03 0.659E-04
-.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.785E+01 -.172E+02 -.186E-03 -.222E-03 0.705E-05
0.807E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.118E+02 0.712E+01 -.119E-03 -.214E-03 0.102E-03
-.223E+03 0.144E+03 -.255E+03 0.241E+03 -.126E+03 0.284E+03 -.180E+02 -.173E+02 -.291E+02 -.209E-03 -.976E-04 0.120E-04
-.934E+02 -.567E+02 0.223E+02 0.811E+02 0.677E+02 -.287E+02 0.123E+02 -.110E+02 0.632E+01 -.137E-03 -.476E-03 -.833E-05
-.955E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.476E+01 -.246E+02 -.251E+02 -.724E-04 0.298E-03 0.265E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.103E+02 -.142E+02 -.423E-04 0.369E-04 0.175E-03
0.129E+03 0.633E+02 -.543E+02 -.129E+03 -.648E+02 0.549E+02 -.259E+00 0.157E+01 -.624E+00 0.365E-03 -.211E-03 -.644E-03
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.240E+01 0.154E+02 -.258E+01 0.943E-04 -.360E-03 0.387E-04
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.210E+02 0.795E+02 -.299E+00 0.963E+01 -.934E+01 0.293E-03 -.196E-04 -.282E-03
-.110E+03 -.962E+02 -.410E+02 0.111E+03 0.971E+02 0.410E+02 -.658E+00 -.830E+00 -.140E+00 -.321E-03 -.118E-03 -.179E-03
-.831E+02 -.128E+03 0.178E+03 0.753E+02 0.142E+03 -.178E+03 0.781E+01 -.134E+02 -.197E+00 -.180E-03 0.574E-04 -.231E-03
-.174E+03 -.928E+02 -.125E+03 0.164E+03 0.967E+02 0.136E+03 0.102E+02 -.386E+01 -.108E+02 0.219E-04 -.805E-04 -.168E-03
0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.116E+00 0.384E+01 0.361E+01 -.202E-04 -.957E-05 0.192E-04
0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.939E-05 -.451E-04 0.238E-04
-.389E+02 -.851E+02 -.287E+02 0.447E+02 0.905E+02 0.273E+02 -.580E+01 -.540E+01 0.144E+01 -.361E-04 -.611E-04 0.430E-05
0.269E+01 0.718E+02 0.267E+02 -.317E+01 -.759E+02 -.302E+02 0.483E+00 0.404E+01 0.350E+01 -.370E-04 0.774E-05 0.114E-04
0.126E+02 0.438E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 -.226E-04 0.101E-05 0.162E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.316E+02 -.521E+01 -.102E+01 -.653E+00 -.240E-04 0.121E-05 0.222E-04
-.507E+02 -.347E+02 0.780E+01 0.554E+02 0.373E+02 -.782E+01 -.469E+01 -.261E+01 0.256E-01 -.333E-04 -.236E-05 -.565E-05
0.114E+01 0.326E+02 0.653E+02 -.133E+01 -.356E+02 -.698E+02 0.177E+00 0.301E+01 0.443E+01 -.351E-04 -.974E-05 -.210E-04
-.794E+01 0.334E+02 -.424E+02 0.810E+01 -.368E+02 0.466E+02 -.187E+00 0.338E+01 -.424E+01 -.375E-04 -.969E-05 0.181E-04
-.727E+02 -.916E+02 -.359E+02 0.791E+02 0.967E+02 0.374E+02 -.637E+01 -.509E+01 -.150E+01 -.316E-04 -.307E-04 0.563E-05
-.727E+02 -.481E+02 0.714E+02 0.798E+02 0.497E+02 -.753E+02 -.715E+01 -.163E+01 0.387E+01 0.469E-05 -.347E-04 0.236E-05
0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.309E+00 -.192E+01 -.241E+01 0.402E-04 -.498E-04 -.262E-04
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.278E-04 -.969E-04 -.584E-05
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.821E+00 0.299E+01 -.285E+00 0.890E-04 -.120E-04 -.510E-04
0.232E+01 -.336E+01 -.554E+02 -.881E+00 0.435E+01 0.580E+02 -.144E+01 -.991E+00 -.255E+01 0.104E-03 -.153E-04 -.152E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.906E+00 -.779E+00 -.771E-04 0.565E-04 -.941E-04
0.396E+02 0.564E+02 -.509E+01 -.417E+02 -.587E+02 0.572E+01 0.205E+01 0.225E+01 -.629E+00 0.859E-04 0.106E-03 -.108E-03
-.349E+02 -.110E+02 0.612E+02 0.405E+02 0.143E+02 -.642E+02 -.564E+01 -.331E+01 0.299E+01 -.340E-03 -.215E-03 0.191E-03
0.835E+02 0.107E+01 0.623E+02 -.895E+02 0.343E+00 -.659E+02 0.602E+01 -.142E+01 0.364E+01 0.378E-03 -.982E-04 0.235E-03
0.335E+02 -.777E+02 -.370E+02 -.336E+02 0.844E+02 0.396E+02 0.652E-01 -.673E+01 -.262E+01 0.365E-04 0.111E-03 0.559E-05
0.835E+02 0.408E+01 0.469E+02 -.884E+02 -.496E+01 -.521E+02 0.486E+01 0.884E+00 0.523E+01 -.434E-04 -.136E-04 -.141E-03
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.306E+01 0.329E+01 -.217E-04 -.719E-05 0.230E-04
-.829E+02 -.477E+01 0.438E+02 0.880E+02 0.528E+01 -.453E+02 -.506E+01 -.513E+00 0.143E+01 -.508E-04 -.926E-05 0.290E-04
-.314E+02 0.101E+03 -.195E+02 0.311E+02 -.109E+03 0.175E+02 0.275E+00 0.781E+01 0.200E+01 -.320E-04 0.766E-05 0.109E-04
0.391E+02 -.173E+02 0.298E+02 -.419E+02 0.206E+02 -.331E+02 0.283E+01 -.325E+01 0.325E+01 -.242E-04 -.114E-04 0.525E-05
0.134E+02 -.885E+01 -.742E+02 -.136E+02 0.110E+02 0.792E+02 0.207E+00 -.211E+01 -.495E+01 -.281E-04 -.230E-04 0.201E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.663E+02 0.203E+02 0.250E+01 0.474E+01 -.226E+00 -.787E-05 -.363E-05 0.216E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 0.462E-05 0.688E-04 0.196E-04
0.362E+02 -.763E+01 0.678E+02 -.376E+02 0.996E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 -.805E-05 0.770E-05 0.465E-04
0.581E+02 0.314E+01 -.239E+02 -.612E+02 -.924E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.116E-04 0.416E-05 -.113E-04
-.217E+02 0.126E+03 -.137E+02 0.225E+02 -.135E+03 0.136E+02 -.784E+00 0.825E+01 0.912E-01 -.187E-04 0.113E-03 0.414E-04
0.161E+02 0.301E+02 0.111E+03 -.192E+02 -.309E+02 -.119E+03 0.317E+01 0.822E+00 0.763E+01 -.152E-04 0.808E-05 0.119E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.249E+01 -.743E-05 -.814E-04 -.739E-05
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.197E+01 0.179E-01 0.236E+01 0.665E-05 -.344E-04 -.286E-04
0.113E+02 -.513E+02 -.264E+02 -.130E+02 0.538E+02 0.266E+02 0.168E+01 -.255E+01 -.270E+00 -.108E-03 0.286E-04 -.284E-05
0.153E+01 0.142E+02 -.520E+02 -.257E+01 -.164E+02 0.539E+02 0.103E+01 0.219E+01 -.195E+01 -.100E-03 -.593E-04 0.295E-04
0.251E+02 -.338E+02 0.135E+01 -.281E+02 0.338E+02 -.111E+01 0.299E+01 0.136E-01 -.243E+00 -.571E-04 0.137E-04 -.301E-04
-.229E+02 -.643E+02 0.688E+00 0.240E+02 0.671E+02 -.158E+00 -.102E+01 -.285E+01 -.545E+00 -.442E-04 0.262E-04 -.438E-04
0.195E+02 0.333E+02 0.658E+02 -.231E+02 -.387E+02 -.691E+02 0.355E+01 0.540E+01 0.324E+01 -.224E-04 0.304E-04 -.180E-04
-.894E+02 -.247E+02 0.533E+02 0.961E+02 0.253E+02 -.559E+02 -.671E+01 -.593E+00 0.263E+01 -.614E-04 0.547E-06 -.135E-04
-.782E+02 0.417E+02 -.378E+02 0.827E+02 -.468E+02 0.398E+02 -.448E+01 0.520E+01 -.198E+01 0.179E-03 -.232E-03 0.584E-04
-.672E+02 -.726E+02 0.137E+02 0.707E+02 0.780E+02 -.165E+02 -.355E+01 -.553E+01 0.277E+01 0.138E-03 0.213E-03 -.136E-03
-----------------------------------------------------------------------------------------------
-.429E+02 0.218E+02 0.926E+02 0.227E-12 0.341E-12 -.924E-13 0.429E+02 -.218E+02 -.926E+02 -.217E-02 -.313E-02 -.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64402 10.90843 6.33682 0.001953 0.007071 -0.003079
11.02199 8.72910 8.53333 0.003050 -0.004578 0.002163
13.77000 10.60402 6.17836 -0.014085 0.016373 0.005814
17.61547 6.74549 4.64143 0.006091 -0.000809 -0.000021
15.69780 7.58449 6.94684 -0.000485 -0.015710 -0.010391
15.30983 4.75117 4.01892 -0.000532 0.002558 0.002565
10.07180 10.24759 8.00201 0.002802 0.004106 0.007761
12.29890 11.75400 6.27315 -0.009163 0.008779 0.003612
6.91447 9.91991 8.34218 0.019357 -0.016327 -0.005332
5.24499 8.25985 10.19180 0.001788 0.002919 -0.001191
6.79350 6.94551 7.85412 -0.006792 0.000620 -0.001294
17.47353 7.41390 6.39683 0.001341 -0.008976 0.004076
17.13646 4.96399 4.37324 0.000498 -0.002834 -0.002828
19.46241 9.81251 6.90137 0.014252 0.003431 0.018398
19.19043 11.98807 8.96292 0.034522 0.027543 0.034563
18.27985 12.50800 6.12119 -0.007842 -0.007042 0.059887
10.17099 11.45291 9.13112 -0.003748 -0.009806 -0.000939
8.48551 9.80712 7.88278 -0.021135 -0.003585 0.002254
12.34924 12.63926 7.70086 -0.004503 0.006251 0.000008
12.30978 12.77196 4.95656 -0.014719 0.021622 0.001473
18.33313 6.43415 7.41702 0.023160 -0.013767 -0.003013
18.15068 8.91656 6.47111 -0.006157 -0.002715 -0.003794
17.59475 4.19026 5.78676 0.002016 -0.000216 0.000365
18.02731 4.22496 3.17431 0.000237 0.005898 -0.005873
6.32580 8.34577 8.81379 -0.001238 0.006495 -0.002314
6.83047 7.19192 6.14981 -0.003872 -0.005977 -0.002981
3.81921 9.22589 10.08466 -0.001713 -0.001460 0.001357
18.99692 11.43407 7.30760 -0.028359 0.006073 -0.079162
18.61357 12.12223 4.47502 -0.030506 0.012827 0.061195
20.77456 12.38466 9.50847 0.080628 0.017271 0.008739
10.63079 10.10004 5.58612 0.002843 -0.000921 -0.001917
9.89586 11.65119 6.00647 -0.009382 -0.001660 -0.000370
10.88365 12.09648 8.93519 0.003211 0.001026 -0.002556
10.92205 7.90900 7.80610 -0.000456 -0.003207 0.000079
10.64181 8.36775 9.50088 0.000902 0.000546 -0.000227
12.09340 8.94864 8.65749 -0.000876 -0.000160 -0.000596
14.72501 11.15338 6.16864 0.001778 0.018605 -0.002053
13.72760 9.98990 5.26564 -0.012211 0.006119 -0.011812
13.79738 9.92223 7.04017 -0.021894 0.017733 0.006564
13.10643 13.22620 7.85405 -0.001600 0.005824 -0.000001
13.16096 12.94540 4.52576 0.002522 0.005099 -0.001546
6.74218 10.83371 9.51175 0.001002 0.001635 -0.000354
6.15016 10.45209 7.17642 0.000004 0.001440 -0.004898
4.85888 6.82582 10.31405 0.002371 -0.002398 0.004438
5.93641 8.74709 11.42011 0.001524 0.003567 -0.001098
8.17136 6.51252 8.22788 0.001862 -0.002919 -0.001940
5.79947 5.87773 8.15918 -0.001356 -0.001854 0.000507
7.62314 7.67350 5.73164 -0.001889 -0.001029 0.001092
5.97609 7.40728 5.64060 0.001344 0.000274 0.001788
3.81410 10.17814 10.44023 0.001837 -0.000054 -0.002009
3.13954 9.10730 9.33747 0.004007 -0.000007 0.004456
17.03254 7.38040 3.95215 0.001616 0.002846 0.002048
18.67522 6.84789 4.34758 0.003579 0.000444 -0.004192
18.28446 5.49158 7.15426 0.007426 -0.001050 0.003587
15.12680 8.24209 6.27667 0.017811 -0.023456 -0.010081
15.65815 8.01827 7.95754 0.004960 -0.009402 0.007519
15.19139 6.60811 6.98207 0.014340 -0.019006 0.008435
15.03019 3.68891 3.94916 0.005857 -0.003129 0.003303
15.03183 5.23401 3.06830 -0.002185 -0.000522 0.002971
14.69696 5.20860 4.81013 -0.000385 -0.001827 0.004921
17.67615 3.22341 5.75289 0.006799 0.004496 -0.003522
17.63152 4.14331 2.29333 -0.000058 0.003322 0.002892
20.12327 9.23808 8.11117 -0.001240 -0.000612 -0.004953
20.41404 9.80555 5.75137 -0.005023 0.000965 -0.001901
18.36649 13.23002 9.06202 -0.008454 0.002553 -0.011780
18.70119 10.92853 9.88809 -0.008853 -0.014829 -0.002527
16.78720 12.49215 6.23646 0.007094 0.005668 -0.006637
18.78964 13.88502 6.39272 -0.002677 -0.010144 -0.015128
18.12221 11.35405 4.02712 -0.041453 -0.041832 -0.038006
19.56047 12.19347 4.11379 0.073123 0.004857 -0.029246
21.41680 11.63958 9.77516 -0.047053 0.052447 -0.020587
21.28481 13.16634 9.09908 -0.037612 -0.055479 0.033323
-----------------------------------------------------------------------------------
total drift: -0.009976 -0.033874 0.025121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5223772860 eV
energy without entropy= -383.5617655133 energy(sigma->0) = -383.53550670
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.673 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.950
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
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 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 314.258
User time (sec): 309.562
System time (sec): 4.695
Elapsed time (sec): 314.340
Maximum memory used (kb): 2942996.
Average memory used (kb): N/A
Minor page faults: 255247
Major page faults: 0
Voluntary context switches: 3774