iterations/neb0_image02_iter3_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 00:12:35
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.72 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.410- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.72
28 0.637 0.562 0.487- 14 1.73 16 1.75 15 1.76
29 0.624 0.597 0.299- 70 1.02 69 1.02 16 1.73
30 0.696 0.609 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.50
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.49
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 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)
0.351118420 0.555097510 0.421885060
0.363711340 0.446106100 0.568345530
0.455430000 0.539603220 0.411425600
0.590858680 0.327590520 0.309990180
0.526832140 0.369855930 0.463600660
0.514008730 0.227885220 0.268422290
0.332009480 0.522064490 0.532964240
0.406313390 0.597202770 0.417723000
0.226787510 0.505652900 0.555644240
0.171131400 0.422671380 0.678874410
0.222769670 0.356995840 0.523061410
0.586067690 0.361072490 0.426957490
0.574904070 0.238500710 0.292042330
0.652468830 0.480990970 0.460718520
0.643437140 0.589783150 0.598232690
0.612998830 0.615784410 0.408790330
0.335321860 0.582349270 0.608208450
0.279184990 0.500097390 0.524996900
0.407954820 0.641625250 0.512787650
0.406671220 0.648100030 0.329914860
0.614703160 0.312070440 0.494981330
0.608736620 0.436208920 0.431968030
0.590182840 0.199851190 0.386338490
0.604626890 0.201513500 0.212190940
0.207175710 0.426995830 0.587051270
0.223993110 0.369320490 0.409500140
0.123624430 0.470961880 0.671736550
0.636902710 0.562097040 0.487357480
0.624125750 0.596643660 0.298520060
0.696144840 0.609453370 0.634176470
0.350656960 0.514651370 0.371859130
0.326175610 0.592246400 0.399893800
0.359095600 0.614488010 0.595157530
0.360380660 0.405116580 0.519845310
0.351028510 0.428057330 0.632844250
0.399417590 0.457091760 0.576634650
0.487198680 0.567250460 0.410657280
0.453991980 0.509011940 0.350457370
0.456383240 0.505437480 0.468865880
0.433196150 0.670930850 0.523088020
0.435010520 0.656899160 0.301139970
0.221034280 0.551357330 0.633626460
0.201297900 0.532259150 0.477910510
0.158244830 0.350929970 0.687036420
0.194170800 0.446976070 0.760804480
0.268701350 0.335281720 0.548018710
0.189640380 0.303556020 0.543394560
0.250422170 0.393342450 0.381560410
0.195518430 0.380009430 0.375499050
0.123432340 0.518553250 0.695493680
0.100954090 0.465029320 0.621951690
0.571437620 0.359344920 0.264025080
0.626184540 0.332718510 0.290385730
0.613155210 0.264938320 0.477496370
0.507703100 0.402824730 0.419026160
0.525605860 0.391321270 0.531104600
0.510036020 0.320936610 0.465964460
0.504668930 0.174774440 0.263775760
0.504768650 0.252058780 0.205061770
0.493581940 0.250801770 0.321158210
0.592852410 0.151512780 0.384088260
0.591412140 0.197483090 0.153448300
0.674460000 0.452219970 0.541257800
0.684179950 0.480608890 0.383976140
0.615915750 0.651908080 0.604783570
0.627063930 0.536726060 0.659992040
0.563353460 0.614862340 0.416361710
0.630012680 0.684538700 0.426854160
0.607780410 0.557955520 0.269068680
0.655773320 0.600034480 0.274790350
0.717575650 0.572352730 0.652192660
0.713162070 0.648582430 0.607128710
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)
0.35111842 0.55509751 0.42188506
0.36371134 0.44610610 0.56834553
0.45543000 0.53960322 0.41142560
0.59085868 0.32759052 0.30999018
0.52683214 0.36985593 0.46360066
0.51400873 0.22788522 0.26842229
0.33200948 0.52206449 0.53296424
0.40631339 0.59720277 0.41772300
0.22678751 0.50565290 0.55564424
0.17113140 0.42267138 0.67887441
0.22276967 0.35699584 0.52306141
0.58606769 0.36107249 0.42695749
0.57490407 0.23850071 0.29204233
0.65246883 0.48099097 0.46071852
0.64343714 0.58978315 0.59823269
0.61299883 0.61578441 0.40879033
0.33532186 0.58234927 0.60820845
0.27918499 0.50009739 0.52499690
0.40795482 0.64162525 0.51278765
0.40667122 0.64810003 0.32991486
0.61470316 0.31207044 0.49498133
0.60873662 0.43620892 0.43196803
0.59018284 0.19985119 0.38633849
0.60462689 0.20151350 0.21219094
0.20717571 0.42699583 0.58705127
0.22399311 0.36932049 0.40950014
0.12362443 0.47096188 0.67173655
0.63690271 0.56209704 0.48735748
0.62412575 0.59664366 0.29852006
0.69614484 0.60945337 0.63417647
0.35065696 0.51465137 0.37185913
0.32617561 0.59224640 0.39989380
0.35909560 0.61448801 0.59515753
0.36038066 0.40511658 0.51984531
0.35102851 0.42805733 0.63284425
0.39941759 0.45709176 0.57663465
0.48719868 0.56725046 0.41065728
0.45399198 0.50901194 0.35045737
0.45638324 0.50543748 0.46886588
0.43319615 0.67093085 0.52308802
0.43501052 0.65689916 0.30113997
0.22103428 0.55135733 0.63362646
0.20129790 0.53225915 0.47791051
0.15824483 0.35092997 0.68703642
0.19417080 0.44697607 0.76080448
0.26870135 0.33528172 0.54801871
0.18964038 0.30355602 0.54339456
0.25042217 0.39334245 0.38156041
0.19551843 0.38000943 0.37549905
0.12343234 0.51855325 0.69549368
0.10095409 0.46502932 0.62195169
0.57143762 0.35934492 0.26402508
0.62618454 0.33271851 0.29038573
0.61315521 0.26493832 0.47749637
0.50770310 0.40282473 0.41902616
0.52560586 0.39132127 0.53110460
0.51003602 0.32093661 0.46596446
0.50466893 0.17477444 0.26377576
0.50476865 0.25205878 0.20506177
0.49358194 0.25080177 0.32115821
0.59285241 0.15151278 0.38408826
0.59141214 0.19748309 0.15344830
0.67446000 0.45221997 0.54125780
0.68417995 0.48060889 0.38397614
0.61591575 0.65190808 0.60478357
0.62706393 0.53672606 0.65999204
0.56335346 0.61486234 0.41636171
0.63001268 0.68453870 0.42685416
0.60778041 0.55795552 0.26906868
0.65577332 0.60003448 0.27479035
0.71757565 0.57235273 0.65219266
0.71316207 0.64858243 0.60712871
position of ions in cartesian coordinates (Angst):
10.53355260 11.10195020 6.32827590
10.91134020 8.92212200 8.52518295
13.66290000 10.79206440 6.17138400
17.72576040 6.55181040 4.64985270
15.80496420 7.39711860 6.95400990
15.42026190 4.55770440 4.02633435
9.96028440 10.44128980 7.99446360
12.18940170 11.94405540 6.26584500
6.80362530 10.11305800 8.33466360
5.13394200 8.45342760 10.18311615
6.68309010 7.13991680 7.84592115
17.58203070 7.22144980 6.40436235
17.24712210 4.77001420 4.38063495
19.57406490 9.61981940 6.91077780
19.30311420 11.79566300 8.97349035
18.38996490 12.31568820 6.13185495
10.05965580 11.64698540 9.12312675
8.37554970 10.00194780 7.87495350
12.23864460 12.83250500 7.69181475
12.20013660 12.96200060 4.94872290
18.44109480 6.24140880 7.42471995
18.26209860 8.72417840 6.47952045
17.70548520 3.99702380 5.79507735
18.13880670 4.03027000 3.18286410
6.21527130 8.53991660 8.80576905
6.71979330 7.38640980 6.14250210
3.70873290 9.41923760 10.07604825
19.10708130 11.24194080 7.31036220
18.72377250 11.93287320 4.47780090
20.88434520 12.18906740 9.51264705
10.51970880 10.29302740 5.57788695
9.78526830 11.84492800 5.99840700
10.77286800 12.28976020 8.92736295
10.81141980 8.10233160 7.79767965
10.53085530 8.56114660 9.49266375
11.98252770 9.14183520 8.64951975
14.61596040 11.34500920 6.15985920
13.61975940 10.18023880 5.25686055
13.69149720 10.10874960 7.03298820
12.99588450 13.41861700 7.84632030
13.05031560 13.13798320 4.51709955
6.63102840 11.02714660 9.50439690
6.03893700 10.64518300 7.16865765
4.74734490 7.01859940 10.30554630
5.82512400 8.93952140 11.41206720
8.06104050 6.70563440 8.22028065
5.68921140 6.07112040 8.15091840
7.51266510 7.86684900 5.72340615
5.86555290 7.60018860 5.63248575
3.70297020 10.37106500 10.43240520
3.02862270 9.30058640 9.32927535
17.14312860 7.18689840 3.96037620
18.78553620 6.65437020 4.35578595
18.39465630 5.29876640 7.16244555
15.23109300 8.05649460 6.28539240
15.76817580 7.82642540 7.96656900
15.30108060 6.41873220 6.98946690
15.14006790 3.49548880 3.95663640
15.14305950 5.04117560 3.07592655
14.80745820 5.01603540 4.81737315
17.78557230 3.03025560 5.76132390
17.74236420 3.94966180 2.30172450
20.23380000 9.04439940 8.11886700
20.52539850 9.61217780 5.75964210
18.47747250 13.03816160 9.07175355
18.81191790 10.73452120 9.89988060
16.90060380 12.29724680 6.24542565
18.90038040 13.69077400 6.40281240
18.23341230 11.15911040 4.03603020
19.67319960 12.00068960 4.12185525
21.52726950 11.44705460 9.78288990
21.39486210 12.97164860 9.10693065
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2397
Maximum index for augmentation-charges 4248 (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) : 0.1617863E+04 (-0.4227184E+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 = 14451.08416971
-Hartree energ DENC = -19969.64673183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03064959
eigenvalues EBANDS = -933.02869625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.86332552 eV
energy without entropy = 1617.89397511 energy(sigma->0) = 1617.87354205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321197E+04 (-0.1243883E+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 = 14451.08416971
-Hartree energ DENC = -19969.64673183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04719155
eigenvalues EBANDS = -2254.30362010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.66624282 eV
energy without entropy = 296.61905127 energy(sigma->0) = 296.65051230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547267E+03 (-0.6510220E+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 = 14451.08416971
-Hartree energ DENC = -19969.64673183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01944123
eigenvalues EBANDS = -2909.00253689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06042430 eV
energy without entropy = -358.07986553 energy(sigma->0) = -358.06690471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7542089E+02 (-0.7510761E+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 = 14451.08416971
-Hartree energ DENC = -19969.64673183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038236
eigenvalues EBANDS = -2984.43436668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48131296 eV
energy without entropy = -433.51169532 energy(sigma->0) = -433.49144041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710658E+01 (-0.1707952E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2937692 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -19969.64673183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63528130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062475
eigenvalues EBANDS = -2986.14526719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19197108 eV
energy without entropy = -435.22259583 energy(sigma->0) = -435.20217933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606929E+02 (-0.1503460E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3960778 magnetization
Broyden mixing:
rms(total) = 0.20822E+01 rms(broyden)= 0.20814E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20396.50467928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98155052
PAW double counting = 10126.72159903 -9981.23773228
entropy T*S EENTRO = 0.04503587
eigenvalues EBANDS = -2533.45433509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12268593 eV
energy without entropy = -389.16772181 energy(sigma->0) = -389.13769789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3515114E+01 (-0.1249300E+01)
number of electron 183.9999977 magnetization
augmentation part 6.1013456 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20536.89652414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20339106
PAW double counting = 15030.62597844 -14885.86200622
entropy T*S EENTRO = 0.04751370
eigenvalues EBANDS = -2397.05180016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60757201 eV
energy without entropy = -385.65508572 energy(sigma->0) = -385.62340991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1441130E+01 (-0.2632238E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1977374 magnetization
Broyden mixing:
rms(total) = 0.43091E+00 rms(broyden)= 0.43084E+00
rms(prec ) = 0.44948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2625 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20607.40473567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19683540
PAW double counting = 17251.16643658 -17106.61090317
entropy T*S EENTRO = 0.02091682
eigenvalues EBANDS = -2328.86086683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16644158 eV
energy without entropy = -384.18735840 energy(sigma->0) = -384.17341385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5840002E+00 (-0.6318874E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1687875 magnetization
Broyden mixing:
rms(total) = 0.98077E-01 rms(broyden)= 0.97992E-01
rms(prec ) = 0.11772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
2.2861 1.0219 1.0219 1.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20687.59549314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37761909
PAW double counting = 18922.24036906 -18777.98505337
entropy T*S EENTRO = 0.03824826
eigenvalues EBANDS = -2251.98400661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58244140 eV
energy without entropy = -383.62068966 energy(sigma->0) = -383.59519082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5724190E-01 (-0.1419529E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1556514 magnetization
Broyden mixing:
rms(total) = 0.78535E-01 rms(broyden)= 0.78444E-01
rms(prec ) = 0.93737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.2508 1.3321 1.0038 1.0038 0.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20709.32368056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99619013
PAW double counting = 19007.60143614 -18863.30233980
entropy T*S EENTRO = 0.04819418
eigenvalues EBANDS = -2230.87087489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52519950 eV
energy without entropy = -383.57339368 energy(sigma->0) = -383.54126423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1233359E-01 (-0.8683775E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1536079 magnetization
Broyden mixing:
rms(total) = 0.80942E-01 rms(broyden)= 0.80705E-01
rms(prec ) = 0.96677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.2043 1.4805 1.1327 1.1327 0.9235 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20718.05161312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14917582
PAW double counting = 18993.44565443 -18849.10515539
entropy T*S EENTRO = 0.04923026
eigenvalues EBANDS = -2222.32603322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51286591 eV
energy without entropy = -383.56209617 energy(sigma->0) = -383.52927600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1406438E-01 (-0.1520174E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1556549 magnetization
Broyden mixing:
rms(total) = 0.64078E-01 rms(broyden)= 0.63738E-01
rms(prec ) = 0.77763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
2.2509 2.2509 1.0899 1.0899 0.8982 0.8982 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20729.09416504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34679590
PAW double counting = 18983.04370809 -18838.65767610
entropy T*S EENTRO = 0.05209184
eigenvalues EBANDS = -2211.51543153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49880154 eV
energy without entropy = -383.55089338 energy(sigma->0) = -383.51616548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1008102E-01 (-0.1496876E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1548974 magnetization
Broyden mixing:
rms(total) = 0.78640E-01 rms(broyden)= 0.78322E-01
rms(prec ) = 0.89264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.2209 2.2209 1.1524 1.1524 0.9527 0.9527 0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20745.01801800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63928557
PAW double counting = 18973.57452187 -18829.14485290
entropy T*S EENTRO = 0.05425738
eigenvalues EBANDS = -2195.91978973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48872051 eV
energy without entropy = -383.54297789 energy(sigma->0) = -383.50680631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.8160610E-02 (-0.6177745E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1524249 magnetization
Broyden mixing:
rms(total) = 0.24039E-01 rms(broyden)= 0.23668E-01
rms(prec ) = 0.34509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.5955 2.5955 1.0402 1.0402 1.0261 1.0261 0.6255 0.2834 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20749.06121859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72065949
PAW double counting = 18981.01685861 -18836.58573322
entropy T*S EENTRO = 0.05205060
eigenvalues EBANDS = -2191.94905211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48055990 eV
energy without entropy = -383.53261051 energy(sigma->0) = -383.49791010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1930773E-02 (-0.9101888E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1513495 magnetization
Broyden mixing:
rms(total) = 0.21145E-01 rms(broyden)= 0.21134E-01
rms(prec ) = 0.28827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
3.0212 2.5330 1.0551 1.0551 1.1196 1.1196 1.0063 0.6658 0.2733 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20760.54908207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89474639
PAW double counting = 18963.00525777 -18818.54691241
entropy T*S EENTRO = 0.05127193
eigenvalues EBANDS = -2180.66364759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48249068 eV
energy without entropy = -383.53376260 energy(sigma->0) = -383.49958132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8070891E-02 (-0.7866132E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1493093 magnetization
Broyden mixing:
rms(total) = 0.15855E-01 rms(broyden)= 0.15829E-01
rms(prec ) = 0.21467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
3.5063 2.5403 1.4006 1.4006 0.9549 0.9549 0.9050 0.9050 0.8258 0.2744
0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20769.39922605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00056549
PAW double counting = 18951.32955878 -18806.86262333
entropy T*S EENTRO = 0.05128238
eigenvalues EBANDS = -2171.93599415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49056157 eV
energy without entropy = -383.54184395 energy(sigma->0) = -383.50765570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1395321E-01 (-0.5702472E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1484954 magnetization
Broyden mixing:
rms(total) = 0.12240E-01 rms(broyden)= 0.12169E-01
rms(prec ) = 0.15560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
3.8239 2.5780 1.6767 1.6767 0.9508 0.9508 1.0113 1.0113 0.9127 0.7228
0.2745 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20778.85349605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07112351
PAW double counting = 18930.37042765 -18785.89669668
entropy T*S EENTRO = 0.05102368
eigenvalues EBANDS = -2162.57277218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50451478 eV
energy without entropy = -383.55553846 energy(sigma->0) = -383.52152267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9884260E-02 (-0.2903403E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1483049 magnetization
Broyden mixing:
rms(total) = 0.10261E-01 rms(broyden)= 0.10230E-01
rms(prec ) = 0.12117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
4.4013 2.4239 2.3320 1.0722 1.0722 1.1636 1.0869 1.0869 0.7219 0.7219
0.5057 0.2745 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20783.10257001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09464430
PAW double counting = 18927.36773515 -18782.89510677
entropy T*S EENTRO = 0.05209513
eigenvalues EBANDS = -2158.35707214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51439904 eV
energy without entropy = -383.56649417 energy(sigma->0) = -383.53176408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4284010E-02 (-0.8246814E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1482523 magnetization
Broyden mixing:
rms(total) = 0.90426E-02 rms(broyden)= 0.90280E-02
rms(prec ) = 0.10536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
4.6603 2.4638 2.4255 1.1760 1.1760 1.1438 1.0494 1.0494 0.8534 0.8534
0.6596 0.2745 0.2745 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20785.59504102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11237334
PAW double counting = 18927.26567109 -18782.79212034
entropy T*S EENTRO = 0.05139918
eigenvalues EBANDS = -2155.88684060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51868305 eV
energy without entropy = -383.57008222 energy(sigma->0) = -383.53581611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4770265E-02 (-0.5714498E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1485197 magnetization
Broyden mixing:
rms(total) = 0.53364E-02 rms(broyden)= 0.53342E-02
rms(prec ) = 0.66193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
5.6953 2.4647 2.4647 1.4353 1.4353 1.0500 1.0500 1.1057 0.9071 0.9071
0.9093 0.6624 0.2745 0.2745 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20786.85021840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11259606
PAW double counting = 18929.48954491 -18785.01529553
entropy T*S EENTRO = 0.05145973
eigenvalues EBANDS = -2154.63741539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52345331 eV
energy without entropy = -383.57491305 energy(sigma->0) = -383.54060656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6427019E-02 (-0.4860507E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1484094 magnetization
Broyden mixing:
rms(total) = 0.25536E-02 rms(broyden)= 0.25354E-02
rms(prec ) = 0.33776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
6.3207 2.8171 2.4218 1.5537 1.5537 1.0423 1.0423 1.1186 0.8791 0.8791
1.0009 0.8362 0.6857 0.2745 0.2745 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20788.70055935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11519662
PAW double counting = 18932.42955653 -18787.95343974
entropy T*S EENTRO = 0.05151851
eigenvalues EBANDS = -2152.79802821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52988033 eV
energy without entropy = -383.58139884 energy(sigma->0) = -383.54705317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4296533E-02 (-0.1686555E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1484027 magnetization
Broyden mixing:
rms(total) = 0.23413E-02 rms(broyden)= 0.23389E-02
rms(prec ) = 0.28440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
6.9900 3.4507 2.3358 1.9814 1.3909 1.3909 1.0853 1.0853 1.0860 1.0860
0.8789 0.8789 0.8367 0.6818 0.2745 0.2745 0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20789.42812696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10995567
PAW double counting = 18933.98245359 -18789.50634483
entropy T*S EENTRO = 0.05156047
eigenvalues EBANDS = -2152.06955011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53417686 eV
energy without entropy = -383.58573734 energy(sigma->0) = -383.55136369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4071683E-02 (-0.2899736E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1482750 magnetization
Broyden mixing:
rms(total) = 0.16744E-02 rms(broyden)= 0.16709E-02
rms(prec ) = 0.19483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
7.4440 3.7089 2.2617 2.2617 1.4114 1.4114 1.1267 1.1267 1.0264 1.0264
1.0204 0.8680 0.8680 0.8304 0.6692 0.2745 0.2745 0.4520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20789.85591125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10289499
PAW double counting = 18935.56707627 -18791.09121166
entropy T*S EENTRO = 0.05156847
eigenvalues EBANDS = -2151.63854067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53824855 eV
energy without entropy = -383.58981702 energy(sigma->0) = -383.55543804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1121830E-02 (-0.6080440E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1482167 magnetization
Broyden mixing:
rms(total) = 0.10012E-02 rms(broyden)= 0.99994E-03
rms(prec ) = 0.11930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
7.7306 4.0835 2.4274 2.4274 1.4776 1.4776 1.2721 1.2721 1.0185 1.0185
0.8919 0.8919 0.9824 0.9824 0.8096 0.6867 0.2745 0.2745 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20789.95802644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10078103
PAW double counting = 18935.51003095 -18791.03385859
entropy T*S EENTRO = 0.05155816
eigenvalues EBANDS = -2151.53573080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53937038 eV
energy without entropy = -383.59092854 energy(sigma->0) = -383.55655643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.8949618E-03 (-0.3942752E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1482263 magnetization
Broyden mixing:
rms(total) = 0.52562E-03 rms(broyden)= 0.52316E-03
rms(prec ) = 0.63937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6208
8.1147 4.3608 2.5219 2.5219 1.7162 1.3272 1.3272 1.3400 1.0269 1.0269
0.8646 0.8646 1.0701 0.9962 0.8278 0.8278 0.6806 0.2745 0.2745 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20789.97462314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09833803
PAW double counting = 18935.27734278 -18790.80102494
entropy T*S EENTRO = 0.05150758
eigenvalues EBANDS = -2151.51768094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54026534 eV
energy without entropy = -383.59177292 energy(sigma->0) = -383.55743453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3171629E-03 (-0.9074118E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1482055 magnetization
Broyden mixing:
rms(total) = 0.47122E-03 rms(broyden)= 0.47050E-03
rms(prec ) = 0.55974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
8.2857 4.6999 2.5819 2.5819 1.3746 1.3746 1.5731 1.5731 1.0817 1.0817
1.0890 1.0597 1.0597 0.8987 0.8987 0.8491 0.8491 0.6807 0.2745 0.2745
0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20790.01103324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09832076
PAW double counting = 18935.20424443 -18790.72795466
entropy T*S EENTRO = 0.05149706
eigenvalues EBANDS = -2151.48153216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54058250 eV
energy without entropy = -383.59207956 energy(sigma->0) = -383.55774819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2316216E-03 (-0.9194996E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1482001 magnetization
Broyden mixing:
rms(total) = 0.21520E-03 rms(broyden)= 0.21458E-03
rms(prec ) = 0.27639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
8.5642 5.2974 2.9560 2.5353 1.8761 1.8761 1.3396 1.3396 1.0740 1.0740
1.1281 1.0872 1.0872 0.8884 0.8884 0.8627 0.8627 0.7886 0.6832 0.2745
0.2745 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20790.01595746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09806349
PAW double counting = 18935.01556021 -18790.53933925
entropy T*S EENTRO = 0.05151696
eigenvalues EBANDS = -2151.47653338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54081412 eV
energy without entropy = -383.59233108 energy(sigma->0) = -383.55798644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1263393E-03 (-0.4128899E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1481951 magnetization
Broyden mixing:
rms(total) = 0.19461E-03 rms(broyden)= 0.19436E-03
rms(prec ) = 0.22724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
8.6479 5.4229 2.9382 2.5525 1.9367 1.9367 1.2877 1.2877 1.1996 1.1996
1.1711 1.0659 1.0659 0.9081 0.9081 0.9465 0.9465 0.8381 0.8381 0.6810
0.2745 0.2745 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20790.02259685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09806142
PAW double counting = 18934.89270569 -18790.41646068
entropy T*S EENTRO = 0.05152108
eigenvalues EBANDS = -2151.47004643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54094046 eV
energy without entropy = -383.59246155 energy(sigma->0) = -383.55811416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4469201E-04 (-0.1515672E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1481984 magnetization
Broyden mixing:
rms(total) = 0.14511E-03 rms(broyden)= 0.14506E-03
rms(prec ) = 0.17030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7418
8.7475 5.8454 3.3305 2.4697 2.4697 1.6806 1.6806 1.3567 1.3567 1.2889
1.2889 1.0235 1.0235 0.8965 0.8965 1.0390 1.0390 0.9059 0.9059 0.8770
0.6817 0.2745 0.2745 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20790.02453254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09796647
PAW double counting = 18934.84170419 -18790.36547112
entropy T*S EENTRO = 0.05151800
eigenvalues EBANDS = -2151.46804546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54098516 eV
energy without entropy = -383.59250315 energy(sigma->0) = -383.55815782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5649994E-04 (-0.2706511E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1482056 magnetization
Broyden mixing:
rms(total) = 0.17870E-03 rms(broyden)= 0.17862E-03
rms(prec ) = 0.18844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
8.7761 5.9479 3.4607 2.4776 2.4776 1.8448 1.5440 1.1879 1.1879 1.3343
1.3343 0.2745 0.2745 1.0767 1.0767 0.8954 0.8954 0.9906 0.9906 1.0066
0.8555 0.8555 0.8048 0.6820 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20790.02764774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09802784
PAW double counting = 18934.68762509 -18790.21141370
entropy T*S EENTRO = 0.05152303
eigenvalues EBANDS = -2151.46503147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54104166 eV
energy without entropy = -383.59256468 energy(sigma->0) = -383.55821600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5113630E-05 (-0.5297489E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1482056 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08416971
-Hartree energ DENC = -20790.02846099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09807374
PAW double counting = 18934.69027497 -18790.21406861
entropy T*S EENTRO = 0.05152362
eigenvalues EBANDS = -2151.46426481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54104677 eV
energy without entropy = -383.59257039 energy(sigma->0) = -383.55822131
--------------------------------------------------------------------------------------------------------
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 -57.6027 2 -57.5283 3 -57.8903 4 -57.6722 5 -57.6023
6 -58.0173 7 -93.1780 8 -93.4609 9 -93.3311 10 -93.0541
11 -93.0048 12 -93.2093 13 -93.5790 14 -93.2226 15 -93.0407
16 -93.0239 17 -79.4820 18 -79.9441 19 -80.3970 20 -80.1450
21 -79.5372 22 -79.8584 23 -80.4957 24 -80.2737 25 -72.2323
26 -72.4064 27 -72.5530 28 -72.0663 29 -72.3602 30 -72.5410
31 -41.7070 32 -41.6290 33 -43.5390 34 -41.3415 35 -41.2881
36 -41.3697 37 -41.6796 38 -41.7081 39 -41.6574 40 -44.7530
41 -44.5684 42 -40.0857 43 -39.9850 44 -40.0478 45 -40.0476
46 -39.9519 47 -40.0324 48 -43.1098 49 -43.1264 50 -43.2431
51 -43.2561 52 -41.7961 53 -41.7021 54 -43.6151 55 -41.4273
56 -41.3724 57 -41.4434 58 -41.8008 59 -41.8532 60 -41.7849
61 -44.8070 62 -44.7041 63 -40.0258 64 -39.9336 65 -40.0855
66 -40.0476 67 -40.0279 68 -40.0238 69 -43.1046 70 -43.1007
71 -43.2226 72 -43.2315
E-fermi : -5.4008 XC(G=0): -1.0434 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0549 2.00000
2 -24.9085 2.00000
3 -24.4902 2.00000
4 -24.4009 2.00000
5 -24.2273 2.00000
6 -24.2169 2.00000
7 -23.6981 2.00000
8 -23.6892 2.00000
9 -20.7362 2.00000
10 -20.7184 2.00000
11 -20.5487 2.00000
12 -20.5256 2.00000
13 -19.7894 2.00000
14 -19.7159 2.00000
15 -17.3051 2.00000
16 -17.2052 2.00000
17 -16.8098 2.00000
18 -16.7230 2.00000
19 -16.4086 2.00000
20 -16.3467 2.00000
21 -13.7559 2.00000
22 -13.7030 2.00000
23 -13.4245 2.00000
24 -13.3367 2.00000
25 -13.0198 2.00000
26 -12.9345 2.00000
27 -12.5238 2.00000
28 -12.4092 2.00000
29 -12.3831 2.00000
30 -12.3628 2.00000
31 -11.7876 2.00000
32 -11.7766 2.00000
33 -11.6533 2.00000
34 -11.6250 2.00000
35 -11.5196 2.00000
36 -11.4946 2.00000
37 -10.6686 2.00000
38 -10.6539 2.00000
39 -10.2873 2.00000
40 -10.2133 2.00000
41 -10.0088 2.00000
42 -9.9707 2.00000
43 -9.8649 2.00000
44 -9.8507 2.00000
45 -9.7863 2.00000
46 -9.7707 2.00000
47 -9.6837 2.00000
48 -9.6130 2.00000
49 -9.4955 2.00000
50 -9.4657 2.00000
51 -9.3832 2.00000
52 -9.3368 2.00000
53 -9.2497 2.00000
54 -9.1973 2.00000
55 -9.1320 2.00000
56 -9.1097 2.00000
57 -8.8356 2.00000
58 -8.8244 2.00000
59 -8.7460 2.00000
60 -8.6599 2.00000
61 -8.6037 2.00000
62 -8.5142 2.00000
63 -8.2886 2.00000
64 -8.2463 2.00000
65 -8.1765 2.00000
66 -8.1623 2.00000
67 -8.0164 2.00000
68 -7.9882 2.00000
69 -7.8389 2.00000
70 -7.7791 2.00000
71 -7.6749 2.00000
72 -7.5965 2.00000
73 -7.4556 2.00000
74 -7.3793 2.00000
75 -7.2936 2.00000
76 -7.2919 2.00000
77 -7.2168 2.00000
78 -7.0791 2.00000
79 -7.0671 2.00000
80 -7.0485 2.00000
81 -6.8789 2.00000
82 -6.8133 2.00000
83 -6.7335 2.00000
84 -6.6375 2.00000
85 -6.3066 2.00000
86 -6.2167 2.00000
87 -6.0354 2.00007
88 -6.0141 2.00013
89 -5.6237 2.06657
90 -5.6197 2.06474
91 -5.5616 1.98206
92 -5.5318 1.88642
93 -0.9099 -0.00000
94 -0.7203 -0.00000
95 -0.4995 -0.00000
96 -0.4786 -0.00000
97 -0.3082 -0.00000
98 -0.2719 -0.00000
99 -0.0984 -0.00000
100 -0.0495 0.00000
101 0.0606 0.00000
102 0.1974 0.00000
103 0.2315 0.00000
104 0.2566 0.00000
105 0.3019 0.00000
106 0.3537 0.00000
107 0.4030 0.00000
108 0.4235 0.00000
109 0.4803 0.00000
110 0.4961 0.00000
111 0.5205 0.00000
112 0.5813 0.00000
113 0.5987 0.00000
114 0.6730 0.00000
115 0.7028 0.00000
116 0.7110 0.00000
117 0.7341 0.00000
118 0.7824 0.00000
119 0.8070 0.00000
120 0.8236 0.00000
121 0.8588 0.00000
122 0.8799 0.00000
123 0.9186 0.00000
124 0.9240 0.00000
125 0.9994 0.00000
126 1.0245 0.00000
127 1.0566 0.00000
128 1.0651 0.00000
129 1.0762 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 -0.000 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 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 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
7.263 -3.078 0.017 -0.194 -0.113 0.002 -0.030 -0.017
-3.078 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010
0.017 -0.011 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -0.007 1.594 -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
-0.017 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 3022.72150 5442.64017 5985.71004 976.53140 1039.12945 -849.55028
Hartree 5103.80203 7468.07325 8218.14808 744.42160 875.88503 -811.27003
E(xc) -724.02135 -723.55841 -724.03189 0.71815 0.39891 0.00807
Local -10106.74968-14873.20531-16208.79057 -1678.16211 -1901.79287 1673.63032
n-local -63.29828 -63.62026 -66.53972 0.28933 0.58213 1.22718
augment 10.05392 9.32159 11.92764 -2.14337 -0.61726 -0.50562
Kinetic 2733.73694 2716.42564 2758.87918 -41.49666 -13.67522 -13.19985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9921688 -11.1605995 -11.9344930 0.1583406 -0.0898294 0.3397910
in kB -1.9568226 -1.9868066 -2.1245749 0.0281877 -0.0159914 0.0604895
external PRESSURE = -2.0227347 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
-----------------------------------------------------------------------------------------------
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-.210E+02 0.126E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.773E+00 0.826E+01 0.907E-01 0.438E-05 -.216E-03 0.222E-04
0.165E+02 0.296E+02 0.111E+03 -.197E+02 -.304E+02 -.118E+03 0.317E+01 0.811E+00 0.762E+01 0.585E-04 0.360E-04 0.169E-03
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.230E+02 0.422E+02 -.136E+01 0.126E+01 -.249E+01 -.397E-05 0.186E-04 0.132E-04
-.684E+02 0.228E+01 0.333E+02 0.703E+02 -.230E+01 -.357E+02 -.196E+01 0.131E-01 0.237E+01 0.109E-04 0.773E-05 0.518E-04
0.117E+02 -.504E+02 -.262E+02 -.134E+02 0.530E+02 0.265E+02 0.169E+01 -.254E+01 -.258E+00 -.262E-04 -.342E-04 -.180E-04
0.236E+01 0.147E+02 -.515E+02 -.337E+01 -.169E+02 0.534E+02 0.104E+01 0.219E+01 -.193E+01 -.373E-04 -.180E-04 -.217E-04
0.259E+02 -.315E+02 0.121E+01 -.290E+02 0.314E+02 -.970E+00 0.300E+01 0.279E-01 -.232E+00 -.288E-04 -.116E-04 0.412E-04
-.227E+02 -.637E+02 0.659E+00 0.238E+02 0.665E+02 -.112E+00 -.103E+01 -.285E+01 -.533E+00 -.180E-04 -.300E-04 0.472E-04
0.203E+02 0.343E+02 0.650E+02 -.238E+02 -.397E+02 -.681E+02 0.353E+01 0.539E+01 0.318E+01 -.678E-04 -.349E-04 -.225E-04
-.889E+02 -.240E+02 0.528E+02 0.957E+02 0.246E+02 -.554E+02 -.670E+01 -.572E+00 0.258E+01 0.542E-05 -.863E-05 0.125E-04
-.778E+02 0.418E+02 -.380E+02 0.823E+02 -.470E+02 0.400E+02 -.451E+01 0.521E+01 -.201E+01 -.156E-04 -.414E-04 -.350E-04
-.668E+02 -.724E+02 0.136E+02 0.704E+02 0.780E+02 -.163E+02 -.357E+01 -.556E+01 0.277E+01 -.214E-04 -.195E-04 -.350E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.225E+02 0.915E+02 -.369E-12 -.426E-13 0.142E-13 0.430E+02 -.226E+02 -.915E+02 0.640E-03 -.158E-02 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53355 11.10195 6.32828 -0.027086 -0.014306 0.014122
10.91134 8.92212 8.52518 -0.013143 0.004006 0.000363
13.66290 10.79206 6.17138 -0.021397 0.003189 0.005898
17.72576 6.55181 4.64985 -0.006702 -0.010713 -0.008363
15.80496 7.39712 6.95401 -0.012462 -0.007511 -0.007282
15.42026 4.55770 4.02633 -0.002139 -0.008592 0.002949
9.96028 10.44129 7.99446 0.076959 0.017522 -0.004201
12.18940 11.94406 6.26585 0.037946 0.005099 -0.014031
6.80363 10.11306 8.33466 0.055922 0.036068 -0.025968
5.13394 8.45343 10.18312 0.002019 -0.019831 0.025634
6.68309 7.13992 7.84592 0.013369 -0.032744 0.007918
17.58203 7.22145 6.40436 0.025556 0.066423 -0.004924
17.24712 4.77001 4.38063 0.006976 0.018657 0.009343
19.57406 9.61982 6.91078 -0.022471 0.041077 -0.073990
19.30311 11.79566 8.97349 -0.300425 -0.124114 -0.204509
18.38996 12.31569 6.13185 0.076578 -0.033505 -0.354161
10.05966 11.64699 9.12313 -0.011749 -0.014645 0.003390
8.37555 10.00195 7.87495 -0.120680 -0.022991 0.011308
12.23864 12.83250 7.69181 -0.016812 -0.003920 0.003690
12.20014 12.96200 4.94872 -0.014007 0.000620 0.009251
18.44109 6.24141 7.42472 0.005608 -0.016302 0.012528
18.26210 8.72418 6.47952 -0.026225 -0.069110 0.006438
17.70549 3.99702 5.79508 -0.006115 0.004600 -0.005382
18.13881 4.03027 3.18286 0.000553 0.003446 -0.022486
6.21527 8.53992 8.80577 -0.005120 -0.014792 -0.000203
6.71979 7.38641 6.14250 -0.005924 0.006956 -0.020588
3.70873 9.41924 10.07605 -0.012967 0.006170 -0.007546
19.10708 11.24194 7.31036 0.103342 -0.009887 0.297786
18.72377 11.93287 4.47780 -0.126494 0.067271 0.244184
20.88435 12.18907 9.51265 0.252518 0.060098 0.042046
10.51971 10.29303 5.57789 0.002217 0.003807 0.002546
9.78527 11.84493 5.99841 -0.001753 -0.000922 -0.002086
10.77287 12.28976 8.92736 0.010048 0.006014 -0.005212
10.81142 8.10233 7.79768 0.000205 -0.003702 0.000193
10.53086 8.56115 9.49266 0.001613 -0.004031 0.003295
11.98253 9.14184 8.64952 0.001986 0.001514 -0.000379
14.61596 11.34501 6.15986 0.006174 0.004878 0.000208
13.61976 10.18024 5.25686 0.001631 0.000999 -0.000155
13.69150 10.10875 7.03299 0.001692 0.001007 -0.000709
12.99588 13.41862 7.84632 0.007248 0.009095 -0.000686
13.05032 13.13798 4.51710 0.006329 -0.001675 -0.002295
6.63103 11.02715 9.50440 0.000111 -0.004865 -0.003634
6.03894 10.64518 7.16866 0.002449 -0.003022 0.001846
4.74734 7.01860 10.30555 0.005261 0.014244 -0.000604
5.82512 8.93952 11.41207 0.003372 0.004942 -0.005970
8.06104 6.70563 8.22028 -0.009394 0.006590 -0.002860
5.68921 6.07112 8.15092 0.002636 0.008914 -0.002493
7.51267 7.86685 5.72341 -0.000655 -0.002842 -0.001405
5.86555 7.60019 5.63249 -0.000497 0.000432 -0.000037
3.70297 10.37106 10.43241 0.001417 0.005915 0.001370
3.02862 9.30059 9.32928 0.001781 -0.000137 0.003938
17.14313 7.18690 3.96038 0.002482 0.002407 0.002549
18.78554 6.65437 4.35579 0.001157 0.002241 0.002124
18.39466 5.29877 7.16245 0.002651 -0.003267 -0.000780
15.23109 8.05649 6.28539 0.005079 -0.000404 0.001444
15.76818 7.82643 7.96657 0.000090 0.002826 0.005527
15.30108 6.41873 6.98947 0.001379 0.007649 -0.002121
15.14007 3.49549 3.95664 0.005312 0.000269 0.002177
15.14306 5.04118 3.07593 -0.003730 -0.001028 -0.000711
14.80746 5.01604 4.81737 0.004504 -0.005557 0.001136
17.78557 3.03026 5.76132 0.008842 -0.004035 -0.002628
17.74236 3.94966 2.30172 0.008031 0.003575 0.013887
20.23380 9.04440 8.11887 0.012950 -0.003449 0.028225
20.52540 9.61218 5.75964 -0.002528 -0.007058 0.013732
18.47747 13.03816 9.07175 0.024248 -0.013893 0.004282
18.81192 10.73452 9.89988 0.023283 0.025892 -0.018297
16.90060 12.29725 6.24543 -0.052746 0.012981 0.011967
18.90038 13.69077 6.40281 0.002859 0.021192 0.013419
18.23341 11.15911 4.03603 0.003885 -0.012443 -0.006281
19.67320 12.00069 4.12186 0.051352 -0.009972 -0.023342
21.52727 11.44705 9.78289 -0.023622 0.016019 0.003274
21.39486 12.97165 9.10693 -0.024778 -0.019335 0.022333
-----------------------------------------------------------------------------------
total drift: -0.004885 -0.033263 0.016482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5410467690 eV
energy without entropy= -383.5925703867 energy(sigma->0) = -383.55822131
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.959 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 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 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.965 2.235 0.014 3.214
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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 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 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 306.531
User time (sec): 302.708
System time (sec): 3.823
Elapsed time (sec): 306.772
Maximum memory used (kb): 2879056.
Average memory used (kb): N/A
Minor page faults: 225748
Major page faults: 0
Voluntary context switches: 4174