./iterations/neb0_image02_iter26_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 02:15:53
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 34 1.10 36 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- 55 1.10 57 1.10 56 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 1.73 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- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 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 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.02 69 1.02 16 1.73
30 0.696 0.610 0.635- 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 0.381- 26 1.02
49 0.195 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 0.198 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 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
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)
0.351092420 0.555081220 0.421930880
0.363685240 0.446061750 0.568373340
0.455408530 0.539635840 0.411447810
0.590857200 0.327618840 0.309992570
0.526824520 0.369875490 0.463580920
0.514027080 0.227839670 0.268431170
0.332010160 0.522012830 0.532979260
0.406305910 0.597220050 0.417736830
0.226785490 0.505630820 0.555577660
0.171143810 0.422704300 0.678923020
0.222764680 0.356962300 0.522966560
0.586080490 0.361067800 0.426997590
0.574920770 0.238558600 0.292003460
0.652462290 0.480990460 0.460684840
0.643438200 0.589779380 0.598106510
0.612975130 0.615743220 0.408754600
0.335355070 0.582282480 0.608257790
0.279116700 0.500007740 0.524974600
0.407935800 0.641659360 0.512810100
0.406665730 0.648176100 0.329963560
0.614690650 0.312023010 0.495034790
0.608750150 0.436104920 0.432019080
0.590148860 0.199878150 0.386300550
0.604699590 0.201720520 0.212114140
0.207151890 0.426963310 0.587007220
0.223990110 0.369231340 0.409345850
0.123606980 0.470976060 0.671840020
0.636952810 0.562075580 0.487611570
0.624215040 0.596305540 0.298990960
0.696177070 0.609614950 0.634573910
0.350659600 0.514645240 0.371901940
0.326145120 0.592203580 0.399893430
0.359085850 0.614435020 0.595112350
0.360368110 0.405066500 0.519884110
0.351037050 0.428002000 0.632890660
0.399393660 0.457090900 0.576626570
0.487193720 0.567282970 0.410687540
0.453995530 0.509037450 0.350477090
0.456381450 0.505462170 0.468874910
0.433158090 0.670999060 0.523060770
0.434976940 0.656857200 0.301130970
0.221040160 0.551349130 0.633564820
0.201302120 0.532281220 0.477844480
0.158284780 0.350980030 0.687125980
0.194210670 0.447081220 0.760780230
0.268697270 0.335288530 0.547923620
0.189634250 0.303557320 0.543374780
0.250393030 0.393325290 0.381498920
0.195494010 0.380053630 0.375460190
0.123451700 0.518594040 0.695447890
0.100962710 0.465034680 0.621999580
0.571449300 0.359399110 0.264035070
0.626193810 0.332746080 0.290407430
0.613179140 0.264865200 0.477455790
0.507725810 0.402868120 0.419004930
0.525592620 0.391331910 0.531110680
0.510022210 0.320982610 0.465897470
0.504745550 0.174714010 0.263828980
0.504718650 0.252003300 0.205102270
0.493620690 0.250695310 0.321234990
0.592968600 0.151541070 0.383986260
0.591428580 0.197529370 0.153422950
0.674490980 0.452242230 0.541313540
0.684134340 0.480613430 0.383961780
0.615906730 0.651843970 0.604606510
0.627060270 0.536692790 0.659716650
0.563281810 0.615025270 0.416315180
0.630033070 0.684538010 0.426599610
0.607650280 0.558033150 0.268927310
0.655725650 0.599992670 0.274813550
0.717588290 0.572378770 0.652220670
0.713211410 0.648661150 0.607232690
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)
0.35109242 0.55508122 0.42193088
0.36368524 0.44606175 0.56837334
0.45540853 0.53963584 0.41144781
0.59085720 0.32761884 0.30999257
0.52682452 0.36987549 0.46358092
0.51402708 0.22783967 0.26843117
0.33201016 0.52201283 0.53297926
0.40630591 0.59722005 0.41773683
0.22678549 0.50563082 0.55557766
0.17114381 0.42270430 0.67892302
0.22276468 0.35696230 0.52296656
0.58608049 0.36106780 0.42699759
0.57492077 0.23855860 0.29200346
0.65246229 0.48099046 0.46068484
0.64343820 0.58977938 0.59810651
0.61297513 0.61574322 0.40875460
0.33535507 0.58228248 0.60825779
0.27911670 0.50000774 0.52497460
0.40793580 0.64165936 0.51281010
0.40666573 0.64817610 0.32996356
0.61469065 0.31202301 0.49503479
0.60875015 0.43610492 0.43201908
0.59014886 0.19987815 0.38630055
0.60469959 0.20172052 0.21211414
0.20715189 0.42696331 0.58700722
0.22399011 0.36923134 0.40934585
0.12360698 0.47097606 0.67184002
0.63695281 0.56207558 0.48761157
0.62421504 0.59630554 0.29899096
0.69617707 0.60961495 0.63457391
0.35065960 0.51464524 0.37190194
0.32614512 0.59220358 0.39989343
0.35908585 0.61443502 0.59511235
0.36036811 0.40506650 0.51988411
0.35103705 0.42800200 0.63289066
0.39939366 0.45709090 0.57662657
0.48719372 0.56728297 0.41068754
0.45399553 0.50903745 0.35047709
0.45638145 0.50546217 0.46887491
0.43315809 0.67099906 0.52306077
0.43497694 0.65685720 0.30113097
0.22104016 0.55134913 0.63356482
0.20130212 0.53228122 0.47784448
0.15828478 0.35098003 0.68712598
0.19421067 0.44708122 0.76078023
0.26869727 0.33528853 0.54792362
0.18963425 0.30355732 0.54337478
0.25039303 0.39332529 0.38149892
0.19549401 0.38005363 0.37546019
0.12345170 0.51859404 0.69544789
0.10096271 0.46503468 0.62199958
0.57144930 0.35939911 0.26403507
0.62619381 0.33274608 0.29040743
0.61317914 0.26486520 0.47745579
0.50772581 0.40286812 0.41900493
0.52559262 0.39133191 0.53111068
0.51002221 0.32098261 0.46589747
0.50474555 0.17471401 0.26382898
0.50471865 0.25200330 0.20510227
0.49362069 0.25069531 0.32123499
0.59296860 0.15154107 0.38398626
0.59142858 0.19752937 0.15342295
0.67449098 0.45224223 0.54131354
0.68413434 0.48061343 0.38396178
0.61590673 0.65184397 0.60460651
0.62706027 0.53669279 0.65971665
0.56328181 0.61502527 0.41631518
0.63003307 0.68453801 0.42659961
0.60765028 0.55803315 0.26892731
0.65572565 0.59999267 0.27481355
0.71758829 0.57237877 0.65222067
0.71321141 0.64866115 0.60723269
position of ions in cartesian coordinates (Angst):
10.53277260 11.10162440 6.32896320
10.91055720 8.92123500 8.52560010
13.66225590 10.79271680 6.17171715
17.72571600 6.55237680 4.64988855
15.80473560 7.39750980 6.95371380
15.42081240 4.55679340 4.02646755
9.96030480 10.44025660 7.99468890
12.18917730 11.94440100 6.26605245
6.80356470 10.11261640 8.33366490
5.13431430 8.45408600 10.18384530
6.68294040 7.13924600 7.84449840
17.58241470 7.22135600 6.40496385
17.24762310 4.77117200 4.38005190
19.57386870 9.61980920 6.91027260
19.30314600 11.79558760 8.97159765
18.38925390 12.31486440 6.13131900
10.06065210 11.64564960 9.12386685
8.37350100 10.00015480 7.87461900
12.23807400 12.83318720 7.69215150
12.19997190 12.96352200 4.94945340
18.44071950 6.24046020 7.42552185
18.26250450 8.72209840 6.48028620
17.70446580 3.99756300 5.79450825
18.14098770 4.03441040 3.18171210
6.21455670 8.53926620 8.80510830
6.71970330 7.38462680 6.14018775
3.70820940 9.41952120 10.07760030
19.10858430 11.24151160 7.31417355
18.72645120 11.92611080 4.48486440
20.88531210 12.19229900 9.51860865
10.51978800 10.29290480 5.57852910
9.78435360 11.84407160 5.99840145
10.77257550 12.28870040 8.92668525
10.81104330 8.10133000 7.79826165
10.53111150 8.56004000 9.49335990
11.98180980 9.14181800 8.64939855
14.61581160 11.34565940 6.16031310
13.61986590 10.18074900 5.25715635
13.69144350 10.10924340 7.03312365
12.99474270 13.41998120 7.84591155
13.04930820 13.13714400 4.51696455
6.63120480 11.02698260 9.50347230
6.03906360 10.64562440 7.16766720
4.74854340 7.01960060 10.30688970
5.82632010 8.94162440 11.41170345
8.06091810 6.70577060 8.21885430
5.68902750 6.07114640 8.15062170
7.51179090 7.86650580 5.72248380
5.86482030 7.60107260 5.63190285
3.70355100 10.37188080 10.43171835
3.02888130 9.30069360 9.32999370
17.14347900 7.18798220 3.96052605
18.78581430 6.65492160 4.35611145
18.39537420 5.29730400 7.16183685
15.23177430 8.05736240 6.28507395
15.76777860 7.82663820 7.96666020
15.30066630 6.41965220 6.98846205
15.14236650 3.49428020 3.95743470
15.14155950 5.04006600 3.07653405
14.80862070 5.01390620 4.81852485
17.78905800 3.03082140 5.75979390
17.74285740 3.95058740 2.30134425
20.23472940 9.04484460 8.11970310
20.52403020 9.61226860 5.75942670
18.47720190 13.03687940 9.06909765
18.81180810 10.73385580 9.89574975
16.89845430 12.30050540 6.24472770
18.90099210 13.69076020 6.39899415
18.22950840 11.16066300 4.03390965
19.67176950 11.99985340 4.12220325
21.52764870 11.44757540 9.78331005
21.39634230 12.97322300 9.10849035
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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 2401
Maximum index for augmentation-charges 4252 (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) : 0.1617877E+04 (-0.4227190E+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 = 14450.59468437
-Hartree energ DENC = -19969.14080549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63692017
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03010459
eigenvalues EBANDS = -933.03315189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.87749476 eV
energy without entropy = 1617.90759934 energy(sigma->0) = 1617.88752962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321151E+04 (-0.1243828E+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 = 14450.59468437
-Hartree energ DENC = -19969.14080549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63692017
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04688183
eigenvalues EBANDS = -2254.26150120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.72613186 eV
energy without entropy = 296.67925003 energy(sigma->0) = 296.71050459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547436E+03 (-0.6510356E+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 = 14450.59468437
-Hartree energ DENC = -19969.14080549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63692017
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01912387
eigenvalues EBANDS = -2908.97731011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.01743501 eV
energy without entropy = -358.03655888 energy(sigma->0) = -358.02380963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7546326E+02 (-0.7514918E+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 = 14450.59468437
-Hartree energ DENC = -19969.14080549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63692017
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032433
eigenvalues EBANDS = -2984.45177496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48069940 eV
energy without entropy = -433.51102373 energy(sigma->0) = -433.49080751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711936E+01 (-0.1709232E+01)
number of electron 183.9999977 magnetization
augmentation part 8.2937437 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -19969.14080549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63692017
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058698
eigenvalues EBANDS = -2986.16397386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19263565 eV
energy without entropy = -435.22322263 energy(sigma->0) = -435.20283131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606676E+02 (-0.1503470E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3961588 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21204E+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 = 14450.59468437
-Hartree energ DENC = -20395.94893723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98266006
PAW double counting = 10126.94021132 -9981.45638237
entropy T*S EENTRO = 0.04404935
eigenvalues EBANDS = -2533.52387130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12588021 eV
energy without entropy = -389.16992957 energy(sigma->0) = -389.14056333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3518056E+01 (-0.1244786E+01)
number of electron 183.9999980 magnetization
augmentation part 6.1016437 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20536.24430264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20460412
PAW double counting = 15032.09810448 -14887.33401503
entropy T*S EENTRO = 0.04584221
eigenvalues EBANDS = -2397.21444723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60782413 eV
energy without entropy = -385.65366633 energy(sigma->0) = -385.62310486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446995E+01 (-0.2439803E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1980116 magnetization
Broyden mixing:
rms(total) = 0.43112E+00 rms(broyden)= 0.43105E+00
rms(prec ) = 0.44993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2631 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20606.93618938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20455803
PAW double counting = 17255.10698893 -17110.55238290
entropy T*S EENTRO = 0.03027152
eigenvalues EBANDS = -2328.85046543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16082926 eV
energy without entropy = -384.19110078 energy(sigma->0) = -384.17091976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5502258E+00 (-0.1049431E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1688407 magnetization
Broyden mixing:
rms(total) = 0.11080E+00 rms(broyden)= 0.11063E+00
rms(prec ) = 0.13030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.3052 1.1085 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20687.38519577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38101062
PAW double counting = 18921.54024364 -18777.28579449
entropy T*S EENTRO = 0.02001964
eigenvalues EBANDS = -2251.71727707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61060347 eV
energy without entropy = -383.63062310 energy(sigma->0) = -383.61727668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7681217E-01 (-0.1324338E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1586423 magnetization
Broyden mixing:
rms(total) = 0.76223E-01 rms(broyden)= 0.76141E-01
rms(prec ) = 0.92309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
2.2320 1.3902 1.0352 1.0352 0.7201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20705.47606995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92379726
PAW double counting = 19012.09266675 -18867.80720939
entropy T*S EENTRO = 0.04396913
eigenvalues EBANDS = -2234.14733506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53379130 eV
energy without entropy = -383.57776043 energy(sigma->0) = -383.54844768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2464278E-01 (-0.3739279E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1556199 magnetization
Broyden mixing:
rms(total) = 0.53830E-01 rms(broyden)= 0.53800E-01
rms(prec ) = 0.68747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.2635 1.4203 1.1950 1.1950 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20719.24760368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17968523
PAW double counting = 18991.49761400 -18847.15038578
entropy T*S EENTRO = 0.04854621
eigenvalues EBANDS = -2220.67339446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50914852 eV
energy without entropy = -383.55769474 energy(sigma->0) = -383.52533059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6507237E-02 (-0.1333841E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1527477 magnetization
Broyden mixing:
rms(total) = 0.94822E-01 rms(broyden)= 0.94515E-01
rms(prec ) = 0.11006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.2644 2.2644 1.1710 1.1710 0.9871 0.6501 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20734.38594395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48991891
PAW double counting = 19002.17035102 -18857.78422104
entropy T*S EENTRO = 0.05315902
eigenvalues EBANDS = -2205.88229522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50264128 eV
energy without entropy = -383.55580030 energy(sigma->0) = -383.52036096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1652677E-01 (-0.2461052E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1533726 magnetization
Broyden mixing:
rms(total) = 0.48325E-01 rms(broyden)= 0.47629E-01
rms(prec ) = 0.58469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.4923 2.4923 1.1277 1.1277 0.8783 0.8783 0.7848 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20746.89857576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70044958
PAW double counting = 18980.23721668 -18835.80570671
entropy T*S EENTRO = 0.05279180
eigenvalues EBANDS = -2193.60868007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48611452 eV
energy without entropy = -383.53890632 energy(sigma->0) = -383.50371178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6520751E-03 (-0.1385473E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1520740 magnetization
Broyden mixing:
rms(total) = 0.39514E-01 rms(broyden)= 0.39492E-01
rms(prec ) = 0.48332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.8795 2.6442 1.0734 1.0734 1.0674 1.0674 0.9264 0.5550 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20756.09439079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83547000
PAW double counting = 18965.31528109 -18820.86571069
entropy T*S EENTRO = 0.05406248
eigenvalues EBANDS = -2184.56786863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48676659 eV
energy without entropy = -383.54082907 energy(sigma->0) = -383.50478742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3652160E-02 (-0.8939826E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1494731 magnetization
Broyden mixing:
rms(total) = 0.27907E-01 rms(broyden)= 0.27880E-01
rms(prec ) = 0.33859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
3.0458 2.5929 1.2579 1.2579 1.0567 1.0567 0.7826 0.7826 0.5802 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20766.71484952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98088477
PAW double counting = 18948.12267353 -18803.65746503
entropy T*S EENTRO = 0.05303215
eigenvalues EBANDS = -2174.11108461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49041875 eV
energy without entropy = -383.54345091 energy(sigma->0) = -383.50809614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6694279E-02 (-0.1424504E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1486689 magnetization
Broyden mixing:
rms(total) = 0.21099E-01 rms(broyden)= 0.20935E-01
rms(prec ) = 0.25409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
3.2734 2.5191 1.3430 1.3430 1.0062 1.0062 0.8302 0.8302 0.7135 0.3095
0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20770.86244874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01597720
PAW double counting = 18942.63082565 -18798.16384984
entropy T*S EENTRO = 0.05129670
eigenvalues EBANDS = -2170.00530396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49711303 eV
energy without entropy = -383.54840973 energy(sigma->0) = -383.51421193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6663218E-02 (-0.6999136E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1488120 magnetization
Broyden mixing:
rms(total) = 0.98561E-02 rms(broyden)= 0.97948E-02
rms(prec ) = 0.14081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
3.8170 2.4504 1.6061 1.1732 1.1732 1.1462 1.1462 0.8702 0.7405 0.7405
0.3108 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20774.99065267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05115288
PAW double counting = 18939.96166786 -18795.49244920
entropy T*S EENTRO = 0.05166014
eigenvalues EBANDS = -2165.92154523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50377625 eV
energy without entropy = -383.55543639 energy(sigma->0) = -383.52099630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1112038E-01 (-0.2904995E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1487011 magnetization
Broyden mixing:
rms(total) = 0.13916E-01 rms(broyden)= 0.13894E-01
rms(prec ) = 0.16657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
4.0975 2.5008 1.7116 1.2958 1.2958 1.1031 1.1031 0.8446 0.8446 0.6329
0.6329 0.3098 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20781.31472343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09879537
PAW double counting = 18935.07850311 -18790.60531044
entropy T*S EENTRO = 0.05115701
eigenvalues EBANDS = -2159.65970822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51489663 eV
energy without entropy = -383.56605364 energy(sigma->0) = -383.53194897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5965633E-02 (-0.2083762E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1489947 magnetization
Broyden mixing:
rms(total) = 0.11530E-01 rms(broyden)= 0.11450E-01
rms(prec ) = 0.13483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
4.6289 2.4867 2.0346 1.3528 1.1442 1.1442 1.0237 1.0237 0.9223 0.7412
0.7412 0.3089 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20783.61996219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10299179
PAW double counting = 18932.20928486 -18787.73451652
entropy T*S EENTRO = 0.05240250
eigenvalues EBANDS = -2157.36745267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52086227 eV
energy without entropy = -383.57326477 energy(sigma->0) = -383.53832977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4853943E-02 (-0.5548789E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1487660 magnetization
Broyden mixing:
rms(total) = 0.59545E-02 rms(broyden)= 0.59480E-02
rms(prec ) = 0.72121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
5.3316 2.6178 2.1622 1.3471 1.2480 1.2480 1.1057 1.1057 0.8836 0.8836
0.8231 0.6771 0.3092 0.4555 0.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20785.78193896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11188021
PAW double counting = 18931.18255410 -18786.70711786
entropy T*S EENTRO = 0.05192114
eigenvalues EBANDS = -2155.21940478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52571621 eV
energy without entropy = -383.57763734 energy(sigma->0) = -383.54302325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6876441E-02 (-0.8262698E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1482478 magnetization
Broyden mixing:
rms(total) = 0.39602E-02 rms(broyden)= 0.39535E-02
rms(prec ) = 0.47827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
6.2841 2.8967 2.4216 1.3752 1.3752 1.2741 0.9624 0.9624 0.9889 0.9889
0.7581 0.7581 0.6827 0.3092 0.4437 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20787.72484200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11449543
PAW double counting = 18931.94334594 -18787.46788157
entropy T*S EENTRO = 0.05182504
eigenvalues EBANDS = -2153.28592546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53259265 eV
energy without entropy = -383.58441769 energy(sigma->0) = -383.54986766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3419171E-02 (-0.1653160E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1482488 magnetization
Broyden mixing:
rms(total) = 0.28336E-02 rms(broyden)= 0.28153E-02
rms(prec ) = 0.34130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
6.5549 2.9809 2.4165 1.3418 1.3418 1.1316 1.1316 1.1946 1.0039 1.0039
0.8106 0.8106 0.7262 0.7262 0.3092 0.4431 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20788.64082455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11317982
PAW double counting = 18933.46219411 -18788.98678929
entropy T*S EENTRO = 0.05162756
eigenvalues EBANDS = -2152.37178944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53601182 eV
energy without entropy = -383.58763938 energy(sigma->0) = -383.55322101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2411995E-02 (-0.1555874E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485280 magnetization
Broyden mixing:
rms(total) = 0.18836E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.23263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
7.2406 3.4648 2.3866 1.7607 1.0448 1.0448 1.4480 1.3225 1.2024 1.2024
0.7971 0.7971 0.8309 0.8309 0.7004 0.3092 0.4381 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20788.86325344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10906942
PAW double counting = 18934.72189979 -18790.24611606
entropy T*S EENTRO = 0.05176975
eigenvalues EBANDS = -2152.14818325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53842381 eV
energy without entropy = -383.59019357 energy(sigma->0) = -383.55568040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3451201E-02 (-0.2118405E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1483768 magnetization
Broyden mixing:
rms(total) = 0.11222E-02 rms(broyden)= 0.11198E-02
rms(prec ) = 0.13567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
7.7543 3.9517 2.4352 2.4352 1.3693 1.3693 1.0240 1.0240 1.1403 1.1403
0.9164 0.9164 0.8216 0.8216 0.7167 0.7167 0.3092 0.4381 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.21221221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10349327
PAW double counting = 18936.90799966 -18792.43249464
entropy T*S EENTRO = 0.05166319
eigenvalues EBANDS = -2151.79671424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54187502 eV
energy without entropy = -383.59353820 energy(sigma->0) = -383.55909608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9990847E-03 (-0.5039635E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483208 magnetization
Broyden mixing:
rms(total) = 0.81022E-03 rms(broyden)= 0.80984E-03
rms(prec ) = 0.95876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
7.9638 4.1292 2.4757 2.4757 1.4852 1.4852 1.0206 1.0206 1.1018 1.1018
1.0655 0.9667 0.9667 0.7988 0.7988 0.7130 0.7130 0.3092 0.4382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.27220233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10088253
PAW double counting = 18936.75989921 -18792.28417515
entropy T*S EENTRO = 0.05168475
eigenvalues EBANDS = -2151.73535308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54287410 eV
energy without entropy = -383.59455886 energy(sigma->0) = -383.56010235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4509113E-03 (-0.1397385E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483094 magnetization
Broyden mixing:
rms(total) = 0.62955E-03 rms(broyden)= 0.62432E-03
rms(prec ) = 0.75234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
8.3466 4.8632 2.6939 2.6939 1.7040 1.7040 1.0248 1.0248 1.1926 1.1926
1.1900 0.9435 0.9435 0.8219 0.8219 0.7633 0.7633 0.7299 0.3092 0.4382
0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.28393385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10005157
PAW double counting = 18936.21364840 -18791.73788018
entropy T*S EENTRO = 0.05175411
eigenvalues EBANDS = -2151.72335503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54332501 eV
energy without entropy = -383.59507912 energy(sigma->0) = -383.56057638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4225750E-03 (-0.2230433E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483130 magnetization
Broyden mixing:
rms(total) = 0.60146E-03 rms(broyden)= 0.60093E-03
rms(prec ) = 0.67273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.4951 5.0778 2.6458 2.6458 1.7483 1.7483 1.0067 1.0067 1.2376 1.0736
1.0736 1.1124 1.1124 0.7877 0.7877 0.8663 0.8663 0.7279 0.7279 0.3092
0.4383 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.29400100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09942308
PAW double counting = 18935.69049572 -18791.21468125
entropy T*S EENTRO = 0.05174667
eigenvalues EBANDS = -2151.71312077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54374759 eV
energy without entropy = -383.59549426 energy(sigma->0) = -383.56099648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6192220E-04 (-0.2603047E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483017 magnetization
Broyden mixing:
rms(total) = 0.22854E-03 rms(broyden)= 0.22672E-03
rms(prec ) = 0.27149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
8.5620 5.3235 2.7593 2.7593 1.8112 1.8112 1.3656 1.2575 1.2575 1.0167
1.0167 1.0896 1.0896 0.9694 0.9694 0.8005 0.8005 0.7441 0.7490 0.7490
0.3092 0.4382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.30276419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09961828
PAW double counting = 18935.86665961 -18791.39092495
entropy T*S EENTRO = 0.05172260
eigenvalues EBANDS = -2151.70451081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54380951 eV
energy without entropy = -383.59553210 energy(sigma->0) = -383.56105037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9617526E-04 (-0.3408188E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1482874 magnetization
Broyden mixing:
rms(total) = 0.18346E-03 rms(broyden)= 0.18331E-03
rms(prec ) = 0.21544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
8.7009 5.6259 3.1782 2.4907 1.9865 1.7149 1.7149 1.0091 1.0091 1.1761
1.1761 1.0647 1.0647 1.0842 1.0842 0.8110 0.8110 0.8296 0.8296 0.7372
0.7372 0.3092 0.4382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.30223439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09956767
PAW double counting = 18935.66462897 -18791.18892146
entropy T*S EENTRO = 0.05172231
eigenvalues EBANDS = -2151.70505874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54390568 eV
energy without entropy = -383.59562799 energy(sigma->0) = -383.56114645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3882833E-04 (-0.1313819E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1482805 magnetization
Broyden mixing:
rms(total) = 0.14866E-03 rms(broyden)= 0.14794E-03
rms(prec ) = 0.17066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.7500 5.7891 3.2860 2.3091 2.3091 1.6941 1.6941 1.3339 1.3339 1.0186
1.0186 1.3133 1.1461 1.1461 0.9233 0.9233 0.9626 0.7975 0.7975 0.7752
0.7475 0.7475 0.3092 0.4382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.30838138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09969281
PAW double counting = 18935.65808865 -18791.18239789
entropy T*S EENTRO = 0.05171353
eigenvalues EBANDS = -2151.69905018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54394451 eV
energy without entropy = -383.59565804 energy(sigma->0) = -383.56118236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2659301E-04 (-0.8273700E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1482849 magnetization
Broyden mixing:
rms(total) = 0.59164E-04 rms(broyden)= 0.58937E-04
rms(prec ) = 0.74003E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
8.8518 6.1745 3.9681 2.5640 2.5640 1.9349 1.5982 1.5982 1.2847 1.2847
1.0164 1.0164 1.1639 1.1639 0.9004 0.9004 1.0211 0.9702 0.7961 0.7961
0.8209 0.7457 0.7457 0.3092 0.4382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.30877036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09965697
PAW double counting = 18935.66318953 -18791.18749235
entropy T*S EENTRO = 0.05172093
eigenvalues EBANDS = -2151.69866579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54397111 eV
energy without entropy = -383.59569203 energy(sigma->0) = -383.56121141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1761422E-04 (-0.8851520E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1482949 magnetization
Broyden mixing:
rms(total) = 0.10177E-03 rms(broyden)= 0.10157E-03
rms(prec ) = 0.11076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
8.8785 6.2654 4.0956 2.5940 2.5940 1.6503 1.6503 1.6550 1.3265 1.3265
1.0208 1.0208 1.2282 1.2282 1.0505 1.0505 0.9055 0.9055 0.7962 0.7962
0.7880 0.7880 0.7493 0.7493 0.3092 0.4382 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.30875493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09958659
PAW double counting = 18935.61149014 -18791.13577200
entropy T*S EENTRO = 0.05172463
eigenvalues EBANDS = -2151.69865312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54398872 eV
energy without entropy = -383.59571335 energy(sigma->0) = -383.56123026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3366684E-05 (-0.1914093E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1482949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.59468437
-Hartree energ DENC = -20789.30914395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09961412
PAW double counting = 18935.61221341 -18791.13650387
entropy T*S EENTRO = 0.05172042
eigenvalues EBANDS = -2151.69828218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54399209 eV
energy without entropy = -383.59571250 energy(sigma->0) = -383.56123223
--------------------------------------------------------------------------------------------------------
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 -57.6104 2 -57.5349 3 -57.8984 4 -57.6701 5 -57.6005
6 -58.0161 7 -93.1882 8 -93.4691 9 -93.3262 10 -93.0540
11 -93.0054 12 -93.2059 13 -93.5769 14 -93.2254 15 -93.0273
16 -93.0316 17 -79.4877 18 -79.9464 19 -80.4002 20 -80.1513
21 -79.5334 22 -79.8637 23 -80.4949 24 -80.2732 25 -72.2310
26 -72.4045 27 -72.5524 28 -72.0693 29 -72.3701 30 -72.5296
31 -41.7142 32 -41.6356 33 -43.5494 34 -41.3477 35 -41.2946
36 -41.3748 37 -41.6843 38 -41.7151 39 -41.6650 40 -44.7580
41 -44.5839 42 -40.0820 43 -39.9816 44 -40.0494 45 -40.0492
46 -39.9545 47 -40.0332 48 -43.1132 49 -43.1219 50 -43.2451
51 -43.2538 52 -41.7951 53 -41.6992 54 -43.6020 55 -41.4282
56 -41.3688 57 -41.4447 58 -41.8021 59 -41.8515 60 -41.7854
61 -44.8024 62 -44.7007 63 -40.0126 64 -39.9412 65 -40.0810
66 -40.0349 67 -40.0365 68 -40.0208 69 -43.1086 70 -43.1253
71 -43.2071 72 -43.2106
E-fermi : -5.3998 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0525 2.00000
2 -24.9139 2.00000
3 -24.4885 2.00000
4 -24.4088 2.00000
5 -24.2303 2.00000
6 -24.2173 2.00000
7 -23.7052 2.00000
8 -23.6884 2.00000
9 -20.7344 2.00000
10 -20.7077 2.00000
11 -20.5479 2.00000
12 -20.5324 2.00000
13 -19.7853 2.00000
14 -19.7214 2.00000
15 -17.3040 2.00000
16 -17.2125 2.00000
17 -16.8091 2.00000
18 -16.7303 2.00000
19 -16.4077 2.00000
20 -16.3531 2.00000
21 -13.7569 2.00000
22 -13.7047 2.00000
23 -13.4251 2.00000
24 -13.3405 2.00000
25 -13.0180 2.00000
26 -12.9362 2.00000
27 -12.5219 2.00000
28 -12.4143 2.00000
29 -12.3804 2.00000
30 -12.3634 2.00000
31 -11.7887 2.00000
32 -11.7760 2.00000
33 -11.6529 2.00000
34 -11.6059 2.00000
35 -11.5179 2.00000
36 -11.5152 2.00000
37 -10.6673 2.00000
38 -10.6586 2.00000
39 -10.2869 2.00000
40 -10.2194 2.00000
41 -10.0092 2.00000
42 -9.9756 2.00000
43 -9.8644 2.00000
44 -9.8501 2.00000
45 -9.7833 2.00000
46 -9.7744 2.00000
47 -9.6826 2.00000
48 -9.6181 2.00000
49 -9.4980 2.00000
50 -9.4655 2.00000
51 -9.3868 2.00000
52 -9.3405 2.00000
53 -9.2502 2.00000
54 -9.1989 2.00000
55 -9.1352 2.00000
56 -9.1137 2.00000
57 -8.8370 2.00000
58 -8.8221 2.00000
59 -8.7488 2.00000
60 -8.6624 2.00000
61 -8.6054 2.00000
62 -8.5148 2.00000
63 -8.2899 2.00000
64 -8.2525 2.00000
65 -8.1772 2.00000
66 -8.1648 2.00000
67 -8.0213 2.00000
68 -7.9896 2.00000
69 -7.8401 2.00000
70 -7.7833 2.00000
71 -7.6733 2.00000
72 -7.5958 2.00000
73 -7.4521 2.00000
74 -7.3719 2.00000
75 -7.2950 2.00000
76 -7.2901 2.00000
77 -7.2215 2.00000
78 -7.0778 2.00000
79 -7.0710 2.00000
80 -7.0491 2.00000
81 -6.8836 2.00000
82 -6.8134 2.00000
83 -6.7380 2.00000
84 -6.6368 2.00000
85 -6.3070 2.00000
86 -6.2175 2.00000
87 -6.0425 2.00005
88 -6.0118 2.00013
89 -5.6244 2.06729
90 -5.6231 2.06675
91 -5.5599 1.98054
92 -5.5305 1.88524
93 -0.9125 -0.00000
94 -0.7222 -0.00000
95 -0.5000 -0.00000
96 -0.4796 -0.00000
97 -0.3090 -0.00000
98 -0.2713 -0.00000
99 -0.0989 -0.00000
100 -0.0512 0.00000
101 0.0580 0.00000
102 0.1967 0.00000
103 0.2301 0.00000
104 0.2567 0.00000
105 0.3004 0.00000
106 0.3536 0.00000
107 0.4026 0.00000
108 0.4226 0.00000
109 0.4815 0.00000
110 0.4934 0.00000
111 0.5207 0.00000
112 0.5854 0.00000
113 0.5976 0.00000
114 0.6726 0.00000
115 0.7031 0.00000
116 0.7119 0.00000
117 0.7343 0.00000
118 0.7823 0.00000
119 0.8067 0.00000
120 0.8240 0.00000
121 0.8603 0.00000
122 0.8794 0.00000
123 0.9206 0.00000
124 0.9234 0.00000
125 1.0016 0.00000
126 1.0263 0.00000
127 1.0583 0.00000
128 1.0696 0.00000
129 1.0780 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 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.114 0.083 0.003 -0.006 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
-0.017 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 3021.25873 5441.18158 5988.14192 976.85719 1041.33565 -850.31910
Hartree 5103.55646 7466.80530 8218.94311 744.90101 877.02521 -810.94645
E(xc) -724.01829 -723.56282 -724.03505 0.71737 0.39757 0.01058
Local -10105.09588-14870.70375-16211.74845 -1679.05228 -1904.95712 1673.83031
n-local -63.43097 -63.59134 -66.42766 0.29642 0.68928 1.16210
augment 10.06285 9.32558 11.91763 -2.13865 -0.63086 -0.49524
Kinetic 2733.76293 2716.59624 2758.69661 -41.43749 -13.87819 -13.09481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1414358 -11.1864805 -11.7491414 0.1435698 -0.0184448 0.1473889
in kB -1.9833951 -1.9914139 -2.0915787 0.0255583 -0.0032835 0.0262381
external PRESSURE = -2.0221292 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.156E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.137E+01 0.165E+00 -.336E+01 0.628E-04 -.246E-04 0.231E-04
-.299E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.752E+02 0.173E+01 -.245E+01 0.785E+00 0.399E-04 0.163E-04 0.730E-04
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.224E+01 -.178E+01 -.370E+00 -.607E-04 0.208E-04 -.131E-06
-.605E+02 -.101E+02 0.121E+03 0.594E+02 0.863E+01 -.118E+03 0.113E+01 0.148E+01 -.326E+01 -.526E-04 -.278E-04 0.453E-04
0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.363E+02 0.632E+02 -.307E+01 0.127E+00 0.839E+00 -.396E-04 -.422E-04 0.594E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.698E+02 -.294E+01 -.229E+00 -.835E+00 0.595E-05 0.634E-04 0.520E-04
0.808E+01 0.211E+02 -.147E+01 -.442E+01 -.213E+02 0.140E+01 -.364E+01 0.183E+00 0.621E-01 0.165E-03 0.263E-04 0.537E-04
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0.172E+03 -.127E+03 -.123E+02 -.175E+03 0.129E+03 0.128E+02 0.229E+01 -.202E+01 -.597E+00 -.176E-04 -.758E-04 -.347E-04
0.897E+02 0.756E+02 -.134E+03 -.901E+02 -.765E+02 0.136E+03 0.400E+00 0.884E+00 -.223E+01 0.367E-03 -.142E-03 -.584E-04
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0.741E+01 0.345E+02 0.666E+01 -.962E+01 -.368E+02 -.692E+01 0.221E+01 0.231E+01 0.257E+00 -.519E-04 -.136E-03 0.953E-04
0.161E+02 0.493E+02 0.757E+02 -.186E+02 -.473E+02 -.766E+02 0.245E+01 -.202E+01 0.946E+00 -.295E-04 0.673E-05 0.111E-03
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-.784E+01 -.173E+03 0.177E+02 0.711E+01 0.174E+03 -.189E+02 0.813E+00 -.157E+01 0.928E+00 -.136E-03 0.125E-03 0.309E-04
0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.155E+01 -.287E+02 0.117E-03 -.959E-04 0.648E-04
0.141E+03 -.390E+01 0.486E+02 -.140E+03 -.607E+01 -.596E+02 -.109E+01 0.996E+01 0.110E+02 0.737E-04 -.422E-04 0.338E-04
-.185E+02 -.248E+03 -.159E+03 -.108E+02 0.240E+03 0.176E+03 0.293E+02 0.781E+01 -.171E+02 0.593E-04 -.889E-04 0.245E-04
0.725E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.118E+02 0.699E+01 0.530E-04 -.190E-03 0.753E-04
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.124E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.505E-04 -.534E-04 0.132E-03
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-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.190E+03 -.335E+02 0.102E+02 -.142E+02 -.733E-04 0.653E-04 0.992E-04
0.127E+03 0.630E+02 -.539E+02 -.127E+03 -.646E+02 0.546E+02 -.292E+00 0.158E+01 -.654E+00 0.230E-03 -.123E-03 -.251E-03
0.100E+03 0.132E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.241E+01 0.154E+02 -.253E+01 0.306E-04 -.122E-03 -.278E-04
0.206E+03 -.308E+02 -.702E+02 -.206E+03 0.211E+02 0.796E+02 -.258E+00 0.964E+01 -.940E+01 0.679E-04 0.646E-04 -.203E-03
-.106E+03 -.929E+02 -.408E+02 0.106E+03 0.938E+02 0.407E+02 -.609E+00 -.915E+00 0.307E+00 0.277E-04 0.397E-04 0.111E-03
-.800E+02 -.124E+03 0.176E+03 0.721E+02 0.137E+03 -.176E+03 0.773E+01 -.134E+02 -.121E+00 -.446E-04 -.508E-04 0.238E-04
-.171E+03 -.915E+02 -.125E+03 0.161E+03 0.953E+02 0.136E+03 0.104E+02 -.378E+01 -.107E+02 -.182E-03 0.152E-04 0.368E-04
0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.113E+00 0.384E+01 0.361E+01 0.142E-04 0.288E-06 0.272E-06
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.570E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.250E-04 -.197E-04 0.774E-05
-.399E+02 -.848E+02 -.282E+02 0.457E+02 0.902E+02 0.268E+02 -.581E+01 -.541E+01 0.145E+01 0.858E-06 -.291E-04 0.129E-04
0.143E+01 0.713E+02 0.273E+02 -.191E+01 -.754E+02 -.308E+02 0.480E+00 0.404E+01 0.351E+01 0.771E-05 0.415E-05 0.140E-04
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.765E+02 0.184E+01 0.179E+01 -.475E+01 0.152E-04 -.188E-05 0.283E-04
-.544E+02 0.149E+02 -.298E+02 0.596E+02 -.139E+02 0.305E+02 -.522E+01 -.103E+01 -.651E+00 0.726E-05 0.195E-05 0.244E-04
-.530E+02 -.335E+02 0.758E+01 0.577E+02 0.361E+02 -.762E+01 -.468E+01 -.262E+01 0.386E-01 -.193E-04 0.129E-05 0.261E-05
-.165E+01 0.339E+02 0.640E+02 0.148E+01 -.369E+02 -.685E+02 0.170E+00 0.300E+01 0.444E+01 -.140E-04 0.375E-05 -.128E-04
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.194E+00 0.337E+01 -.422E+01 -.122E-04 0.835E-05 0.957E-05
-.742E+02 -.908E+02 -.355E+02 0.806E+02 0.959E+02 0.370E+02 -.638E+01 -.510E+01 -.151E+01 0.895E-05 -.133E-04 0.113E-04
-.741E+02 -.472E+02 0.710E+02 0.813E+02 0.489E+02 -.749E+02 -.716E+01 -.164E+01 0.389E+01 0.235E-04 -.341E-04 0.368E-05
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.307E+00 -.192E+01 -.241E+01 0.328E-04 -.171E-05 -.188E-05
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.540E-05 -.244E-04 -.161E-04
0.319E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.287E+00 0.519E-04 -.254E-04 -.180E-04
0.183E+01 -.344E+01 -.554E+02 -.381E+00 0.444E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.819E-04 -.978E-05 0.190E-04
-.188E+02 0.491E+02 -.138E+02 0.216E+02 -.500E+02 0.146E+02 -.284E+01 0.908E+00 -.780E+00 -.931E-05 0.112E-04 -.228E-04
0.392E+02 0.563E+02 -.507E+01 -.412E+02 -.585E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 0.373E-04 0.322E-04 -.426E-04
-.356E+02 -.112E+02 0.612E+02 0.413E+02 0.146E+02 -.642E+02 -.566E+01 -.332E+01 0.299E+01 -.123E-03 -.800E-04 0.622E-04
0.829E+02 0.895E+00 0.622E+02 -.889E+02 0.526E+00 -.659E+02 0.602E+01 -.142E+01 0.363E+01 0.142E-03 -.349E-04 0.830E-04
0.330E+02 -.778E+02 -.369E+02 -.331E+02 0.846E+02 0.396E+02 0.630E-01 -.675E+01 -.261E+01 0.494E-05 0.145E-03 0.255E-04
0.830E+02 0.404E+01 0.469E+02 -.878E+02 -.492E+01 -.521E+02 0.486E+01 0.886E+00 0.524E+01 -.972E-04 -.582E-05 -.143E-03
0.205E+02 -.353E+02 0.668E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.228E-04 0.560E-05 -.472E-05
-.819E+02 -.509E+01 0.435E+02 0.870E+02 0.561E+01 -.449E+02 -.506E+01 -.515E+00 0.143E+01 -.116E-04 -.402E-05 0.112E-04
-.307E+02 0.100E+03 -.195E+02 0.305E+02 -.108E+03 0.175E+02 0.246E+00 0.779E+01 0.200E+01 -.965E-05 0.323E-04 0.307E-04
0.431E+02 -.212E+02 0.291E+02 -.459E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 -.114E-04 -.669E-05 0.840E-05
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.197E+00 -.209E+01 -.496E+01 -.146E-04 -.110E-04 0.200E-04
0.472E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 -.174E-05 0.228E-05 0.207E-04
0.376E+02 0.748E+02 0.154E+02 -.390E+02 -.799E+02 -.158E+02 0.141E+01 0.518E+01 0.335E+00 0.898E-05 0.261E-04 0.130E-04
0.368E+02 -.847E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.143E+01 -.234E+01 0.459E+01 -.321E-05 0.222E-04 0.382E-05
0.589E+02 0.178E+01 -.247E+02 -.620E+02 0.435E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 0.196E-05 0.150E-04 0.116E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.134E+03 0.136E+02 -.810E+00 0.824E+01 0.981E-01 -.999E-05 0.581E-04 0.308E-04
0.167E+02 0.298E+02 0.111E+03 -.198E+02 -.307E+02 -.118E+03 0.318E+01 0.836E+00 0.760E+01 -.187E-04 0.996E-05 -.788E-05
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.723E-05 -.712E-05 0.507E-05
-.684E+02 0.228E+01 0.334E+02 0.704E+02 -.230E+01 -.357E+02 -.196E+01 0.131E-01 0.237E+01 0.112E-04 -.872E-05 0.151E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.265E+02 0.169E+01 -.254E+01 -.257E+00 0.537E-05 -.609E-05 0.112E-04
0.237E+01 0.148E+02 -.515E+02 -.339E+01 -.169E+02 0.535E+02 0.104E+01 0.219E+01 -.193E+01 0.233E-05 0.139E-04 0.410E-05
0.259E+02 -.315E+02 0.123E+01 -.289E+02 0.315E+02 -.990E+00 0.299E+01 0.163E-01 -.230E+00 -.238E-04 0.613E-05 0.139E-04
-.227E+02 -.637E+02 0.746E+00 0.238E+02 0.665E+02 -.201E+00 -.103E+01 -.285E+01 -.524E+00 -.149E-04 -.414E-05 0.203E-04
0.207E+02 0.337E+02 0.654E+02 -.242E+02 -.390E+02 -.686E+02 0.356E+01 0.531E+01 0.323E+01 -.502E-04 -.458E-04 -.293E-04
-.888E+02 -.244E+02 0.532E+02 0.956E+02 0.250E+02 -.559E+02 -.671E+01 -.613E+00 0.264E+01 0.389E-04 -.339E-05 -.877E-05
-.777E+02 0.419E+02 -.376E+02 0.822E+02 -.471E+02 0.396E+02 -.450E+01 0.523E+01 -.197E+01 -.102E-03 0.925E-04 -.476E-04
-.668E+02 -.722E+02 0.138E+02 0.703E+02 0.777E+02 -.166E+02 -.356E+01 -.553E+01 0.279E+01 -.875E-04 -.111E-03 0.489E-04
-----------------------------------------------------------------------------------------------
-.426E+02 0.223E+02 0.917E+02 0.128E-12 -.114E-12 0.924E-13 0.426E+02 -.223E+02 -.917E+02 0.740E-03 -.783E-03 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53277 11.10162 6.32896 -0.011622 -0.007854 0.007593
10.91056 8.92123 8.52560 -0.002267 0.000079 0.000963
13.66226 10.79272 6.17172 -0.000541 0.002668 0.000114
17.72572 6.55238 4.64989 0.001915 -0.001403 -0.002945
15.80474 7.39751 6.95371 0.001958 0.001728 0.003152
15.42081 4.55679 4.02647 0.003497 -0.003212 -0.000562
9.96030 10.44026 7.99469 0.022772 0.013356 0.000093
12.18918 11.94440 6.26605 0.020518 0.016181 -0.008662
6.80356 10.11262 8.33366 0.008836 0.034333 -0.011576
5.13431 8.45409 10.18385 0.002350 -0.013468 0.012648
6.68294 7.13925 7.84450 0.004746 -0.018029 0.000557
17.58241 7.22136 6.40496 0.003823 0.023677 -0.005631
17.24762 4.77117 4.38005 0.001390 0.013139 0.006026
19.57387 9.61981 6.91027 -0.015428 0.022903 -0.029248
19.30315 11.79559 8.97160 -0.216047 -0.091027 -0.096745
18.38925 12.31486 6.13132 0.085646 -0.028203 -0.230929
10.06065 11.64565 9.12387 -0.032581 -0.036749 0.001724
8.37350 10.00015 7.87462 -0.010492 -0.005668 0.001336
12.23807 12.83319 7.69215 -0.023614 -0.014889 -0.004193
12.19997 12.96352 4.94945 -0.047393 -0.013491 0.033776
18.44072 6.24046 7.42552 0.001816 -0.048612 -0.001993
18.26250 8.72210 6.48029 -0.001124 -0.011912 0.011777
17.70447 3.99756 5.79451 0.002221 -0.017758 -0.001717
18.14099 4.03441 3.18171 -0.006576 -0.001685 -0.034824
6.21456 8.53927 8.80511 -0.005126 -0.007920 -0.004272
6.71970 7.38463 6.14019 -0.033268 -0.002779 0.005074
3.70821 9.41952 10.07760 -0.006830 -0.012858 -0.015979
19.10858 11.24151 7.31417 0.056867 0.007620 0.151397
18.72645 11.92611 4.48486 -0.178695 0.002855 0.126527
20.88531 12.19230 9.51861 0.182021 0.055911 -0.004555
10.51979 10.29290 5.57853 0.001528 -0.000484 -0.000393
9.78435 11.84407 5.99840 -0.002727 0.000474 0.000056
10.77258 12.28870 8.92669 0.026359 0.022632 -0.008287
10.81104 8.10133 7.79826 -0.000278 -0.004997 -0.000707
10.53111 8.56004 9.49336 -0.000569 -0.002423 0.003324
11.98181 9.14182 8.64940 -0.002086 -0.000670 -0.000671
14.61581 11.34566 6.16031 -0.005621 0.000500 0.000561
13.61987 10.18075 5.25716 -0.000030 0.002398 0.001435
13.69144 10.10924 7.03312 -0.000551 0.000699 0.001019
12.99474 13.41998 7.84591 0.013308 0.014457 0.001338
13.04931 13.13714 4.51696 0.039883 0.006100 -0.020967
6.63120 11.02698 9.50347 -0.001596 -0.006600 -0.004539
6.03906 10.64562 7.16767 0.000780 -0.005391 0.004315
4.74854 7.01960 10.30689 0.001611 0.006734 0.002762
5.82632 8.94162 11.41170 0.004235 0.004214 -0.005724
8.06092 6.70577 8.21885 -0.006401 0.004824 -0.002336
5.68903 6.07115 8.15062 0.001313 0.003961 -0.003737
7.51179 7.86651 5.72248 0.017246 0.008502 -0.012190
5.86482 7.60107 5.63190 0.006674 -0.001352 0.002144
3.70355 10.37188 10.43172 0.001513 0.019131 0.006529
3.02888 9.30069 9.32999 0.003431 0.000040 0.006547
17.14348 7.18798 3.96053 0.002453 0.001991 0.003939
18.78581 6.65492 4.35611 -0.005452 0.001220 0.003003
18.39537 5.29730 7.16184 0.001060 0.033486 0.008079
15.23177 8.05736 6.28507 0.002237 0.002864 -0.001809
15.76778 7.82664 7.96666 -0.000533 -0.001007 -0.002450
15.30067 6.41965 6.98846 -0.004891 -0.003003 -0.000868
15.14237 3.49428 3.95743 0.002836 -0.005473 0.000211
15.14156 5.04007 3.07653 -0.003359 -0.002388 0.000497
14.80862 5.01391 4.81852 0.001825 -0.003508 0.003431
17.78906 3.03082 5.75979 0.005504 0.015808 -0.003355
17.74286 3.95059 2.30134 0.013963 0.003902 0.025917
20.23473 9.04484 8.11970 0.004581 -0.000003 0.006838
20.52403 9.61227 5.75943 0.004577 -0.005298 0.003306
18.47720 13.03688 9.06910 0.017406 0.001376 0.008615
18.81181 10.73386 9.89575 0.020862 0.019870 0.003127
16.89845 12.30051 6.24473 -0.027224 0.001925 0.014757
18.90099 13.69076 6.39899 0.000755 0.009820 0.020134
18.22951 11.16066 4.03391 0.028722 0.026805 0.020358
19.67177 11.99985 4.12220 0.082797 -0.006727 -0.030707
21.52765 11.44758 9.78331 -0.019517 0.018600 0.003275
21.39634 12.97322 9.10849 -0.035399 -0.039942 0.034298
-----------------------------------------------------------------------------------
total drift: -0.002575 -0.032643 0.013446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5439920861 eV
energy without entropy= -383.5957125033 energy(sigma->0) = -383.56123223
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.895
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.673 0.966 0.273 1.913
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.011 4.203
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 2.946 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 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.239 0.014 3.214
30 0.965 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.152
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 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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): 320.053
User time (sec): 315.502
System time (sec): 4.551
Elapsed time (sec): 320.476
Maximum memory used (kb): 2931976.
Average memory used (kb): N/A
Minor page faults: 248823
Major page faults: 0
Voluntary context switches: 4867