iterations/neb0_image02_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:11:39
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 1.11 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 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.66 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 1.74
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 1.66
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 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.01 69 1.01 16 1.73
30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.11
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 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 1.01
70 0.656 0.600 0.275- 29 1.01
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)
0.351095440 0.555071510 0.421935310
0.363700540 0.446095600 0.568355900
0.455420120 0.539617770 0.411438970
0.590862380 0.327617470 0.309974580
0.526831670 0.369872510 0.463583820
0.514023810 0.227867690 0.268431520
0.331987560 0.522025280 0.532964410
0.406316700 0.597211490 0.417712620
0.226751090 0.505655720 0.555628950
0.171135670 0.422679090 0.678902130
0.222771180 0.356963850 0.523007540
0.586071980 0.361056130 0.426982580
0.574915010 0.238531280 0.292033480
0.652445510 0.480957910 0.460668600
0.643433210 0.589754910 0.598118840
0.612998590 0.615760240 0.408739650
0.335347860 0.582328070 0.608231450
0.279161150 0.500045540 0.524974290
0.407949550 0.641639480 0.512795030
0.406670870 0.648141790 0.329922550
0.614703460 0.312059590 0.495021650
0.608752520 0.436153580 0.431979950
0.590159220 0.199860470 0.386298720
0.604653930 0.201608790 0.212169490
0.207173160 0.426948940 0.587046920
0.223995750 0.369272060 0.409415700
0.123606710 0.470970010 0.671792410
0.636949250 0.562067550 0.487629140
0.624211500 0.596427960 0.298716130
0.696086610 0.609527840 0.634397110
0.350659130 0.514658820 0.371882930
0.326163520 0.592227410 0.399885680
0.359093980 0.614473950 0.595144590
0.360374950 0.405096450 0.519860730
0.351031760 0.428031650 0.632867030
0.399413570 0.457089990 0.576633170
0.487198530 0.567260870 0.410669940
0.453994260 0.509023500 0.350470410
0.456385700 0.505443310 0.468869800
0.433180080 0.670958620 0.523078460
0.434996680 0.656880700 0.301138210
0.221043510 0.551350070 0.633586500
0.201310510 0.532269640 0.477890320
0.158268830 0.350972160 0.687063390
0.194189440 0.447020230 0.760805320
0.268694500 0.335287530 0.547981050
0.189645590 0.303574210 0.543389560
0.250417520 0.393338190 0.381536760
0.195500420 0.380028510 0.375485090
0.123443900 0.518580530 0.695484780
0.100952520 0.465024580 0.621954260
0.571440190 0.359364670 0.264022360
0.626187220 0.332725880 0.290397340
0.613165130 0.264906720 0.477472020
0.507708280 0.402839680 0.419017680
0.525599600 0.391327200 0.531115010
0.510034430 0.320964260 0.465930730
0.504698630 0.174752930 0.263802590
0.504746570 0.252036110 0.205080970
0.493599440 0.250751970 0.321183360
0.592902980 0.151526650 0.384052820
0.591418280 0.197504090 0.153438940
0.674474500 0.452237840 0.541291550
0.684152990 0.480615420 0.383977130
0.615921040 0.651836760 0.604698170
0.627071510 0.536765720 0.659773650
0.563261670 0.614946240 0.416325070
0.630028990 0.684576010 0.426719580
0.607770490 0.558080810 0.269063500
0.655673930 0.600004710 0.274828980
0.717619000 0.572283450 0.652238600
0.713216240 0.648698160 0.607108820
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)
0.35109544 0.55507151 0.42193531
0.36370054 0.44609560 0.56835590
0.45542012 0.53961777 0.41143897
0.59086238 0.32761747 0.30997458
0.52683167 0.36987251 0.46358382
0.51402381 0.22786769 0.26843152
0.33198756 0.52202528 0.53296441
0.40631670 0.59721149 0.41771262
0.22675109 0.50565572 0.55562895
0.17113567 0.42267909 0.67890213
0.22277118 0.35696385 0.52300754
0.58607198 0.36105613 0.42698258
0.57491501 0.23853128 0.29203348
0.65244551 0.48095791 0.46066860
0.64343321 0.58975491 0.59811884
0.61299859 0.61576024 0.40873965
0.33534786 0.58232807 0.60823145
0.27916115 0.50004554 0.52497429
0.40794955 0.64163948 0.51279503
0.40667087 0.64814179 0.32992255
0.61470346 0.31205959 0.49502165
0.60875252 0.43615358 0.43197995
0.59015922 0.19986047 0.38629872
0.60465393 0.20160879 0.21216949
0.20717316 0.42694894 0.58704692
0.22399575 0.36927206 0.40941570
0.12360671 0.47097001 0.67179241
0.63694925 0.56206755 0.48762914
0.62421150 0.59642796 0.29871613
0.69608661 0.60952784 0.63439711
0.35065913 0.51465882 0.37188293
0.32616352 0.59222741 0.39988568
0.35909398 0.61447395 0.59514459
0.36037495 0.40509645 0.51986073
0.35103176 0.42803165 0.63286703
0.39941357 0.45708999 0.57663317
0.48719853 0.56726087 0.41066994
0.45399426 0.50902350 0.35047041
0.45638570 0.50544331 0.46886980
0.43318008 0.67095862 0.52307846
0.43499668 0.65688070 0.30113821
0.22104351 0.55135007 0.63358650
0.20131051 0.53226964 0.47789032
0.15826883 0.35097216 0.68706339
0.19418944 0.44702023 0.76080532
0.26869450 0.33528753 0.54798105
0.18964559 0.30357421 0.54338956
0.25041752 0.39333819 0.38153676
0.19550042 0.38002851 0.37548509
0.12344390 0.51858053 0.69548478
0.10095252 0.46502458 0.62195426
0.57144019 0.35936467 0.26402236
0.62618722 0.33272588 0.29039734
0.61316513 0.26490672 0.47747202
0.50770828 0.40283968 0.41901768
0.52559960 0.39132720 0.53111501
0.51003443 0.32096426 0.46593073
0.50469863 0.17475293 0.26380259
0.50474657 0.25203611 0.20508097
0.49359944 0.25075197 0.32118336
0.59290298 0.15152665 0.38405282
0.59141828 0.19750409 0.15343894
0.67447450 0.45223784 0.54129155
0.68415299 0.48061542 0.38397713
0.61592104 0.65183676 0.60469817
0.62707151 0.53676572 0.65977365
0.56326167 0.61494624 0.41632507
0.63002899 0.68457601 0.42671958
0.60777049 0.55808081 0.26906350
0.65567393 0.60000471 0.27482898
0.71761900 0.57228345 0.65223860
0.71321624 0.64869816 0.60710882
position of ions in cartesian coordinates (Angst):
10.53286320 11.10143020 6.32902965
10.91101620 8.92191200 8.52533850
13.66260360 10.79235540 6.17158455
17.72587140 6.55234940 4.64961870
15.80495010 7.39745020 6.95375730
15.42071430 4.55735380 4.02647280
9.95962680 10.44050560 7.99446615
12.18950100 11.94422980 6.26568930
6.80253270 10.11311440 8.33443425
5.13407010 8.45358180 10.18353195
6.68313540 7.13927700 7.84511310
17.58215940 7.22112260 6.40473870
17.24745030 4.77062560 4.38050220
19.57336530 9.61915820 6.91002900
19.30299630 11.79509820 8.97178260
18.38995770 12.31520480 6.13109475
10.06043580 11.64656140 9.12347175
8.37483450 10.00091080 7.87461435
12.23848650 12.83278960 7.69192545
12.20012610 12.96283580 4.94883825
18.44110380 6.24119180 7.42532475
18.26257560 8.72307160 6.47969925
17.70477660 3.99720940 5.79448080
18.13961790 4.03217580 3.18254235
6.21519480 8.53897880 8.80570380
6.71987250 7.38544120 6.14123550
3.70820130 9.41940020 10.07688615
19.10847750 11.24135100 7.31443710
18.72634500 11.92855920 4.48074195
20.88259830 12.19055680 9.51595665
10.51977390 10.29317640 5.57824395
9.78490560 11.84454820 5.99828520
10.77281940 12.28947900 8.92716885
10.81124850 8.10192900 7.79791095
10.53095280 8.56063300 9.49300545
11.98240710 9.14179980 8.64949755
14.61595590 11.34521740 6.16004910
13.61982780 10.18047000 5.25705615
13.69157100 10.10886620 7.03304700
12.99540240 13.41917240 7.84617690
13.04990040 13.13761400 4.51707315
6.63130530 11.02700140 9.50379750
6.03931530 10.64539280 7.16835480
4.74806490 7.01944320 10.30595085
5.82568320 8.94040460 11.41207980
8.06083500 6.70575060 8.21971575
5.68936770 6.07148420 8.15084340
7.51252560 7.86676380 5.72305140
5.86501260 7.60057020 5.63227635
3.70331700 10.37161060 10.43227170
3.02857560 9.30049160 9.32931390
17.14320570 7.18729340 3.96033540
18.78561660 6.65451760 4.35596010
18.39495390 5.29813440 7.16208030
15.23124840 8.05679360 6.28526520
15.76798800 7.82654400 7.96672515
15.30103290 6.41928520 6.98896095
15.14095890 3.49505860 3.95703885
15.14239710 5.04072220 3.07621455
14.80798320 5.01503940 4.81775040
17.78708940 3.03053300 5.76079230
17.74254840 3.95008180 2.30158410
20.23423500 9.04475680 8.11937325
20.52458970 9.61230840 5.75965695
18.47763120 13.03673520 9.07047255
18.81214530 10.73531440 9.89660475
16.89785010 12.29892480 6.24487605
18.90086970 13.69152020 6.40079370
18.23311470 11.16161620 4.03595250
19.67021790 12.00009420 4.12243470
21.52857000 11.44566900 9.78357900
21.39648720 12.97396320 9.10663230
--------------------------------------------------------------------------------------------------------
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 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2398
Maximum index for augmentation-charges 4249 (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) : 0.1617892E+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 = 14451.04249197
-Hartree energ DENC = -19969.56933253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63772031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02992811
eigenvalues EBANDS = -933.03928826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89161556 eV
energy without entropy = 1617.92154367 energy(sigma->0) = 1617.90159160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321181E+04 (-0.1243891E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -19969.56933253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63772031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04705690
eigenvalues EBANDS = -2254.29770205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.71018678 eV
energy without entropy = 296.66312988 energy(sigma->0) = 296.69450115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547327E+03 (-0.6510253E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -19969.56933253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63772031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01981429
eigenvalues EBANDS = -2909.00312254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02247631 eV
energy without entropy = -358.04229060 energy(sigma->0) = -358.02908108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7545794E+02 (-0.7514422E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -19969.56933253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63772031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042039
eigenvalues EBANDS = -2984.47166796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48041564 eV
energy without entropy = -433.51083603 energy(sigma->0) = -433.49055577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711152E+01 (-0.1708454E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2936706 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -19969.56933253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63772031
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065371
eigenvalues EBANDS = -2986.18305377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19156812 eV
energy without entropy = -435.22222184 energy(sigma->0) = -435.20178603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606781E+02 (-0.1503239E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3963926 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20396.40283437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98367701
PAW double counting = 10127.36957383 -9981.88604227
entropy T*S EENTRO = 0.04361696
eigenvalues EBANDS = -2533.51594541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12375666 eV
energy without entropy = -389.16737363 energy(sigma->0) = -389.13829565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3517537E+01 (-0.1246793E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1016430 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20536.73421542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20634836
PAW double counting = 15036.04433877 -14891.28022289
entropy T*S EENTRO = 0.04581700
eigenvalues EBANDS = -2397.17248323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60621984 eV
energy without entropy = -385.65203685 energy(sigma->0) = -385.62149218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1444807E+01 (-0.2471166E+00)
number of electron 183.9999977 magnetization
augmentation part 6.1976235 magnetization
Broyden mixing:
rms(total) = 0.43188E+00 rms(broyden)= 0.43181E+00
rms(prec ) = 0.45066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2614 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20607.31974223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20026979
PAW double counting = 17254.61786770 -17110.06363786
entropy T*S EENTRO = 0.02878499
eigenvalues EBANDS = -2328.90915246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16141249 eV
energy without entropy = -384.19019748 energy(sigma->0) = -384.17100749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5559980E+00 (-0.9751042E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1688561 magnetization
Broyden mixing:
rms(total) = 0.11207E+00 rms(broyden)= 0.11189E+00
rms(prec ) = 0.13183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.3049 1.1038 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20687.72930338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37646153
PAW double counting = 18921.13331540 -18776.87831102
entropy T*S EENTRO = 0.02313385
eigenvalues EBANDS = -2251.81490847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60541453 eV
energy without entropy = -383.62854838 energy(sigma->0) = -383.61312581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7236437E-01 (-0.1772101E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1589512 magnetization
Broyden mixing:
rms(total) = 0.83520E-01 rms(broyden)= 0.83327E-01
rms(prec ) = 0.99501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.2474 1.3607 1.0274 1.0274 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20705.80246517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92171693
PAW double counting = 19012.89246610 -18868.60747893
entropy T*S EENTRO = 0.04537492
eigenvalues EBANDS = -2234.26686158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53305016 eV
energy without entropy = -383.57842508 energy(sigma->0) = -383.54817513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2222734E-01 (-0.7564760E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1548847 magnetization
Broyden mixing:
rms(total) = 0.68456E-01 rms(broyden)= 0.68269E-01
rms(prec ) = 0.84376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.9734 1.9734 1.1555 1.1555 0.9210 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20718.05822991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15704770
PAW double counting = 18998.22048146 -18853.88355569
entropy T*S EENTRO = 0.04671285
eigenvalues EBANDS = -2222.27747680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51082282 eV
energy without entropy = -383.55753566 energy(sigma->0) = -383.52639377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1143576E-01 (-0.2487951E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1554082 magnetization
Broyden mixing:
rms(total) = 0.52436E-01 rms(broyden)= 0.52226E-01
rms(prec ) = 0.64040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
2.1565 2.1565 1.2000 1.2000 0.9883 0.7442 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20734.45513443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45831381
PAW double counting = 18984.11056812 -18839.71074981
entropy T*S EENTRO = 0.04278910
eigenvalues EBANDS = -2206.22937140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49938705 eV
energy without entropy = -383.54217616 energy(sigma->0) = -383.51365009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8937176E-02 (-0.1478808E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1537394 magnetization
Broyden mixing:
rms(total) = 0.51615E-01 rms(broyden)= 0.51574E-01
rms(prec ) = 0.61492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.5908 2.5908 1.0822 1.0822 0.9129 0.9129 0.7631 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20746.19768512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68843127
PAW double counting = 18989.99560025 -18845.57260101
entropy T*S EENTRO = 0.04715842
eigenvalues EBANDS = -2194.73555125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49044988 eV
energy without entropy = -383.53760830 energy(sigma->0) = -383.50616935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3385127E-02 (-0.5703835E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1510456 magnetization
Broyden mixing:
rms(total) = 0.57919E-01 rms(broyden)= 0.57742E-01
rms(prec ) = 0.66226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
2.6871 2.6871 1.1012 1.1012 0.9675 0.9684 0.9684 0.4308 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20759.25763998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88633951
PAW double counting = 18962.77232135 -18818.31802340
entropy T*S EENTRO = 0.04932777
eigenvalues EBANDS = -2181.90358757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48706475 eV
energy without entropy = -383.53639252 energy(sigma->0) = -383.50350734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1647421E-02 (-0.3750677E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1487980 magnetization
Broyden mixing:
rms(total) = 0.17670E-01 rms(broyden)= 0.17333E-01
rms(prec ) = 0.23996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.9986 2.5698 1.1422 1.1422 0.9078 0.9078 0.8644 0.8644 0.4305 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20764.17208386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95047486
PAW double counting = 18954.71775029 -18810.25696522
entropy T*S EENTRO = 0.04895786
eigenvalues EBANDS = -2177.05774883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48541733 eV
energy without entropy = -383.53437519 energy(sigma->0) = -383.50173662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6352948E-02 (-0.2407465E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1494132 magnetization
Broyden mixing:
rms(total) = 0.17940E-01 rms(broyden)= 0.17899E-01
rms(prec ) = 0.23027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.1566 2.5282 1.0140 1.0140 1.0890 1.0899 1.0899 0.8739 0.8739 0.4263
0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20768.62898807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99718106
PAW double counting = 18949.82781196 -18805.36204185
entropy T*S EENTRO = 0.05026729
eigenvalues EBANDS = -2172.66019825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49177028 eV
energy without entropy = -383.54203757 energy(sigma->0) = -383.50852604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8553604E-02 (-0.4655551E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1490769 magnetization
Broyden mixing:
rms(total) = 0.14268E-01 rms(broyden)= 0.14222E-01
rms(prec ) = 0.19512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
3.4445 2.4703 1.4279 1.4279 1.0792 1.0792 0.9650 0.9650 0.8620 0.8620
0.4236 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20773.77808351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04244668
PAW double counting = 18945.77909608 -18801.31131045
entropy T*S EENTRO = 0.05248948
eigenvalues EBANDS = -2167.56915974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50032388 eV
energy without entropy = -383.55281337 energy(sigma->0) = -383.51782038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1375961E-01 (-0.2075715E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1483369 magnetization
Broyden mixing:
rms(total) = 0.38986E-01 rms(broyden)= 0.38841E-01
rms(prec ) = 0.44249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
3.7327 2.4936 1.4605 1.4605 0.9764 0.9764 1.0364 1.0364 0.8391 0.8391
0.4297 0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20780.26815266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08235612
PAW double counting = 18941.59786743 -18797.12741491
entropy T*S EENTRO = 0.05035743
eigenvalues EBANDS = -2161.13329447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51408349 eV
energy without entropy = -383.56444092 energy(sigma->0) = -383.53086930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3138474E-03 (-0.5491322E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1485866 magnetization
Broyden mixing:
rms(total) = 0.21718E-01 rms(broyden)= 0.21703E-01
rms(prec ) = 0.25038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
4.4288 2.4916 2.1000 0.9700 0.9700 1.1475 1.0627 1.0627 0.8065 0.8065
0.4549 0.4549 0.4244 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20781.93113631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09534626
PAW double counting = 18936.45385967 -18791.98075471
entropy T*S EENTRO = 0.05099409
eigenvalues EBANDS = -2159.48627622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376964 eV
energy without entropy = -383.56476373 energy(sigma->0) = -383.53076767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4421176E-02 (-0.9492663E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1481864 magnetization
Broyden mixing:
rms(total) = 0.18521E-01 rms(broyden)= 0.18518E-01
rms(prec ) = 0.21408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
4.7668 2.4883 2.3201 1.1345 1.1345 1.1756 1.0113 1.0113 0.9165 0.9165
0.7152 0.7152 0.4295 0.2889 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20784.83998891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11438877
PAW double counting = 18932.89158424 -18788.41764691
entropy T*S EENTRO = 0.05101692
eigenvalues EBANDS = -2156.60174250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51819082 eV
energy without entropy = -383.56920774 energy(sigma->0) = -383.53519646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.5710035E-02 (-0.8171961E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1482938 magnetization
Broyden mixing:
rms(total) = 0.78016E-02 rms(broyden)= 0.77371E-02
rms(prec ) = 0.90271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
4.9631 2.3648 2.3648 1.2693 1.2693 1.0732 1.0732 1.1234 1.1234 0.9856
0.7515 0.6930 0.6930 0.4275 0.2888 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20786.59722980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11742466
PAW double counting = 18933.09436364 -18788.62062198
entropy T*S EENTRO = 0.05178280
eigenvalues EBANDS = -2154.85381774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52390086 eV
energy without entropy = -383.57568365 energy(sigma->0) = -383.54116179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6002260E-02 (-0.5665538E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484843 magnetization
Broyden mixing:
rms(total) = 0.96385E-02 rms(broyden)= 0.95716E-02
rms(prec ) = 0.11018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
5.7805 2.6745 2.4677 1.4600 1.4600 1.0354 1.0354 1.1052 1.1052 0.9565
0.8186 0.8186 0.7025 0.7025 0.4283 0.2887 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20787.68156746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11304544
PAW double counting = 18935.30521185 -18790.83047619
entropy T*S EENTRO = 0.05236463
eigenvalues EBANDS = -2153.77267896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52990312 eV
energy without entropy = -383.58226775 energy(sigma->0) = -383.54735799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4010706E-02 (-0.4449209E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484555 magnetization
Broyden mixing:
rms(total) = 0.25722E-02 rms(broyden)= 0.25232E-02
rms(prec ) = 0.30688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
6.2068 2.7856 2.3522 1.5289 1.5289 1.0699 1.0699 1.1560 1.1296 1.1296
0.8098 0.8098 0.7670 0.7424 0.7424 0.4282 0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20788.88340938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11172761
PAW double counting = 18935.74551324 -18791.27031702
entropy T*S EENTRO = 0.05161591
eigenvalues EBANDS = -2152.57324174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53391382 eV
energy without entropy = -383.58552973 energy(sigma->0) = -383.55111912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2265486E-02 (-0.1619315E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1483257 magnetization
Broyden mixing:
rms(total) = 0.19458E-02 rms(broyden)= 0.19429E-02
rms(prec ) = 0.23741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
6.9612 3.1621 2.4283 1.4589 1.4589 1.1117 1.1117 1.2000 1.0536 1.0536
0.9203 0.9203 0.8144 0.8144 0.7570 0.6528 0.4281 0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.25841433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10992982
PAW double counting = 18936.24088097 -18791.76555043
entropy T*S EENTRO = 0.05166427
eigenvalues EBANDS = -2152.19888717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53617931 eV
energy without entropy = -383.58784358 energy(sigma->0) = -383.55340073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2104371E-02 (-0.8260677E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482409 magnetization
Broyden mixing:
rms(total) = 0.23252E-02 rms(broyden)= 0.23234E-02
rms(prec ) = 0.26585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
7.3822 3.4720 2.3412 1.9585 1.4214 1.4214 1.0685 1.0685 1.1733 1.1733
1.0556 0.7993 0.7993 0.8610 0.8610 0.7004 0.7004 0.4281 0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.66480645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10786108
PAW double counting = 18937.65236381 -18793.17723050
entropy T*S EENTRO = 0.05167830
eigenvalues EBANDS = -2151.79234749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53828368 eV
energy without entropy = -383.58996198 energy(sigma->0) = -383.55550978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1483085E-02 (-0.7678747E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482627 magnetization
Broyden mixing:
rms(total) = 0.21472E-02 rms(broyden)= 0.21459E-02
rms(prec ) = 0.24318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
7.8163 3.9832 2.3885 2.3885 1.5364 1.5364 1.0895 1.0895 1.1142 1.1142
0.9526 0.9526 0.8199 0.8199 0.9857 0.7331 0.7331 0.7187 0.4281 0.2887
0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.78542096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10434060
PAW double counting = 18937.73106681 -18793.25578553
entropy T*S EENTRO = 0.05171082
eigenvalues EBANDS = -2151.66987608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53976676 eV
energy without entropy = -383.59147758 energy(sigma->0) = -383.55700370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9806153E-03 (-0.5526001E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482499 magnetization
Broyden mixing:
rms(total) = 0.99988E-03 rms(broyden)= 0.97811E-03
rms(prec ) = 0.11703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
7.9702 4.2519 2.4574 2.4574 1.5420 1.5420 1.0967 1.0967 1.0295 1.0295
1.1372 1.1372 0.8284 0.8284 0.8806 0.8806 0.7721 0.7721 0.6974 0.4281
0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.85906014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10184631
PAW double counting = 18937.68536422 -18793.20990066
entropy T*S EENTRO = 0.05158258
eigenvalues EBANDS = -2151.59477726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54074738 eV
energy without entropy = -383.59232996 energy(sigma->0) = -383.55794157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2505625E-03 (-0.1148639E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482381 magnetization
Broyden mixing:
rms(total) = 0.85756E-03 rms(broyden)= 0.85679E-03
rms(prec ) = 0.99523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
8.2413 4.5792 2.5180 2.5180 1.8682 1.8682 1.0944 1.0944 1.0109 1.0109
1.1261 1.1261 1.0336 0.9754 0.9754 0.8170 0.8170 0.7314 0.7314 0.6885
0.4281 0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.86247131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10160029
PAW double counting = 18937.75747485 -18793.28206637
entropy T*S EENTRO = 0.05160664
eigenvalues EBANDS = -2151.59133961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54099794 eV
energy without entropy = -383.59260458 energy(sigma->0) = -383.55820015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2488677E-03 (-0.9379186E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1482255 magnetization
Broyden mixing:
rms(total) = 0.44674E-03 rms(broyden)= 0.44548E-03
rms(prec ) = 0.50733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
8.4606 5.0934 2.6570 2.6570 1.8118 1.8118 1.0942 1.0942 1.0211 1.0211
1.1614 1.1614 1.1798 0.8203 0.8203 1.0160 0.9125 0.9125 0.7519 0.7519
0.7009 0.4281 0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.87834572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10127030
PAW double counting = 18937.49709901 -18793.02172178
entropy T*S EENTRO = 0.05163936
eigenvalues EBANDS = -2151.57538555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54124681 eV
energy without entropy = -383.59288617 energy(sigma->0) = -383.55845993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1237589E-03 (-0.5072232E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1482120 magnetization
Broyden mixing:
rms(total) = 0.19688E-03 rms(broyden)= 0.19498E-03
rms(prec ) = 0.23004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
8.5582 5.2992 2.8590 2.6078 1.6986 1.6986 1.3573 1.3573 1.0977 1.0977
1.2944 1.0663 1.0663 1.0933 1.0933 0.8178 0.8178 0.8887 0.8887 0.7450
0.7450 0.6941 0.2887 0.4281 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.89117134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10149244
PAW double counting = 18937.40539847 -18792.93006763
entropy T*S EENTRO = 0.05166380
eigenvalues EBANDS = -2151.56288387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54137057 eV
energy without entropy = -383.59303437 energy(sigma->0) = -383.55859183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5983527E-04 (-0.3070425E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1482067 magnetization
Broyden mixing:
rms(total) = 0.31459E-03 rms(broyden)= 0.31324E-03
rms(prec ) = 0.35760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
8.6324 5.5450 3.1638 2.5446 1.9081 1.9081 1.3831 1.3831 1.0933 1.0933
1.1186 1.1186 1.0878 1.0878 1.0742 1.0742 0.8214 0.8214 0.8836 0.8836
0.7535 0.7535 0.6999 0.2887 0.4281 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.89275486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10148253
PAW double counting = 18937.29092594 -18792.81559124
entropy T*S EENTRO = 0.05168352
eigenvalues EBANDS = -2151.56137388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54143040 eV
energy without entropy = -383.59311392 energy(sigma->0) = -383.55865824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3862810E-04 (-0.1588918E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1482096 magnetization
Broyden mixing:
rms(total) = 0.21833E-03 rms(broyden)= 0.21830E-03
rms(prec ) = 0.24674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6440
8.7847 5.8462 3.5928 2.4705 2.4705 1.5262 1.5262 1.3633 1.3633 1.0980
1.0980 1.3407 1.0479 1.0479 1.1108 1.1108 0.8203 0.8203 0.8897 0.8897
0.8872 0.7515 0.7515 0.6961 0.4281 0.2887 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.89705767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10147403
PAW double counting = 18937.19258783 -18792.71725207
entropy T*S EENTRO = 0.05167621
eigenvalues EBANDS = -2151.55709494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54146903 eV
energy without entropy = -383.59314524 energy(sigma->0) = -383.55869444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1720461E-04 (-0.8363241E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1482133 magnetization
Broyden mixing:
rms(total) = 0.87542E-04 rms(broyden)= 0.86732E-04
rms(prec ) = 0.98715E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
8.8479 6.0804 3.9543 2.6512 2.3017 1.7939 1.5650 1.5650 1.2765 1.2765
1.0967 1.0967 1.0252 1.0252 1.1553 1.1553 0.8199 0.8199 0.9522 0.9522
0.9874 0.8420 0.7495 0.7495 0.6973 0.2887 0.4281 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.89843611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10142114
PAW double counting = 18937.16955935 -18792.69422921
entropy T*S EENTRO = 0.05166633
eigenvalues EBANDS = -2151.55566531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54148624 eV
energy without entropy = -383.59315257 energy(sigma->0) = -383.55870835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1092567E-04 (-0.5387905E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1482119 magnetization
Broyden mixing:
rms(total) = 0.54870E-04 rms(broyden)= 0.54582E-04
rms(prec ) = 0.60895E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
8.9131 6.1916 3.9493 2.5735 2.5735 1.7893 1.7893 1.2821 1.2821 1.0932
1.0932 1.3181 1.2112 1.2112 1.0391 1.0391 0.8204 0.8204 0.9768 0.9768
0.8717 0.8717 0.8285 0.7463 0.7463 0.7002 0.2887 0.4281 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.89908513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10140340
PAW double counting = 18937.18209854 -18792.70676279
entropy T*S EENTRO = 0.05166082
eigenvalues EBANDS = -2151.55500958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54149716 eV
energy without entropy = -383.59315798 energy(sigma->0) = -383.55871744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2357390E-05 (-0.1645228E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1482119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.04249197
-Hartree energ DENC = -20789.89909094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10139697
PAW double counting = 18937.20783504 -18792.73250061
entropy T*S EENTRO = 0.05165751
eigenvalues EBANDS = -2151.55499507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54149952 eV
energy without entropy = -383.59315703 energy(sigma->0) = -383.55871869
--------------------------------------------------------------------------------------------------------
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 -57.6026 2 -57.5281 3 -57.8936 4 -57.6728 5 -57.6040
6 -58.0165 7 -93.1773 8 -93.4638 9 -93.3327 10 -93.0544
11 -93.0043 12 -93.2115 13 -93.5783 14 -93.2235 15 -93.0204
16 -93.0365 17 -79.4781 18 -79.9423 19 -80.3950 20 -80.1480
21 -79.5395 22 -79.8661 23 -80.4980 24 -80.2740 25 -72.2323
26 -72.4057 27 -72.5533 28 -72.0683 29 -72.3623 30 -72.5380
31 -41.7079 32 -41.6274 33 -43.5400 34 -41.3404 35 -41.2868
36 -41.3678 37 -41.6813 38 -41.7111 39 -41.6603 40 -44.7528
41 -44.5773 42 -40.0919 43 -39.9921 44 -40.0516 45 -40.0486
46 -39.9538 47 -40.0354 48 -43.1103 49 -43.1229 50 -43.2432
51 -43.2532 52 -41.7988 53 -41.7045 54 -43.6098 55 -41.4308
56 -41.3716 57 -41.4462 58 -41.8011 59 -41.8516 60 -41.7858
61 -44.8087 62 -44.7020 63 -40.0127 64 -39.9393 65 -40.0753
66 -40.0373 67 -40.0284 68 -40.0228 69 -43.1358 70 -43.1495
71 -43.1828 72 -43.1877
E-fermi : -5.4005 XC(G=0): -1.0430 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0568 2.00000
2 -24.9086 2.00000
3 -24.4907 2.00000
4 -24.4039 2.00000
5 -24.2236 2.00000
6 -24.2222 2.00000
7 -23.6953 2.00000
8 -23.6942 2.00000
9 -20.7341 2.00000
10 -20.7050 2.00000
11 -20.5471 2.00000
12 -20.5382 2.00000
13 -19.7871 2.00000
14 -19.7204 2.00000
15 -17.3058 2.00000
16 -17.2062 2.00000
17 -16.8110 2.00000
18 -16.7243 2.00000
19 -16.4102 2.00000
20 -16.3460 2.00000
21 -13.7545 2.00000
22 -13.7071 2.00000
23 -13.4277 2.00000
24 -13.3368 2.00000
25 -13.0193 2.00000
26 -12.9353 2.00000
27 -12.5250 2.00000
28 -12.4094 2.00000
29 -12.3824 2.00000
30 -12.3612 2.00000
31 -11.7867 2.00000
32 -11.7774 2.00000
33 -11.6529 2.00000
34 -11.5899 2.00000
35 -11.5283 2.00000
36 -11.5190 2.00000
37 -10.6678 2.00000
38 -10.6577 2.00000
39 -10.2892 2.00000
40 -10.2138 2.00000
41 -10.0099 2.00000
42 -9.9710 2.00000
43 -9.8648 2.00000
44 -9.8498 2.00000
45 -9.7848 2.00000
46 -9.7715 2.00000
47 -9.6844 2.00000
48 -9.6146 2.00000
49 -9.4986 2.00000
50 -9.4675 2.00000
51 -9.3831 2.00000
52 -9.3372 2.00000
53 -9.2521 2.00000
54 -9.1969 2.00000
55 -9.1343 2.00000
56 -9.1095 2.00000
57 -8.8350 2.00000
58 -8.8244 2.00000
59 -8.7452 2.00000
60 -8.6630 2.00000
61 -8.6058 2.00000
62 -8.5134 2.00000
63 -8.2882 2.00000
64 -8.2501 2.00000
65 -8.1783 2.00000
66 -8.1616 2.00000
67 -8.0175 2.00000
68 -7.9901 2.00000
69 -7.8415 2.00000
70 -7.7770 2.00000
71 -7.6744 2.00000
72 -7.5959 2.00000
73 -7.4540 2.00000
74 -7.3711 2.00000
75 -7.2950 2.00000
76 -7.2947 2.00000
77 -7.2139 2.00000
78 -7.0781 2.00000
79 -7.0687 2.00000
80 -7.0497 2.00000
81 -6.8802 2.00000
82 -6.8136 2.00000
83 -6.7323 2.00000
84 -6.6395 2.00000
85 -6.3080 2.00000
86 -6.2182 2.00000
87 -6.0353 2.00007
88 -6.0158 2.00012
89 -5.6244 2.06702
90 -5.6231 2.06647
91 -5.5605 1.98007
92 -5.5314 1.88625
93 -0.9106 -0.00000
94 -0.7208 -0.00000
95 -0.4998 -0.00000
96 -0.4787 -0.00000
97 -0.3095 -0.00000
98 -0.2729 -0.00000
99 -0.0990 -0.00000
100 -0.0503 0.00000
101 0.0607 0.00000
102 0.1976 0.00000
103 0.2315 0.00000
104 0.2570 0.00000
105 0.3013 0.00000
106 0.3539 0.00000
107 0.4033 0.00000
108 0.4225 0.00000
109 0.4811 0.00000
110 0.4956 0.00000
111 0.5198 0.00000
112 0.5838 0.00000
113 0.5980 0.00000
114 0.6732 0.00000
115 0.7013 0.00000
116 0.7113 0.00000
117 0.7347 0.00000
118 0.7830 0.00000
119 0.8060 0.00000
120 0.8235 0.00000
121 0.8608 0.00000
122 0.8799 0.00000
123 0.9192 0.00000
124 0.9255 0.00000
125 1.0006 0.00000
126 1.0266 0.00000
127 1.0581 0.00000
128 1.0679 0.00000
129 1.0784 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -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 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 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 3021.82573 5441.35722 5987.84721 977.35367 1041.07900 -849.73603
Hartree 5103.29665 7467.39929 8219.19597 744.81760 876.78588 -811.05022
E(xc) -724.02136 -723.56412 -724.03978 0.71618 0.39711 0.00904
Local -10105.24228-14871.52574-16211.83211 -1679.28290 -1904.42958 1673.47446
n-local -63.38602 -63.60890 -66.41534 0.32588 0.64445 1.21002
augment 10.05885 9.32651 11.91826 -2.14583 -0.62623 -0.50088
Kinetic 2733.72242 2716.58982 2758.77694 -41.51448 -13.79401 -13.15982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9832657 -11.2631782 -11.7861126 0.2700992 0.0566032 0.2465786
in kB -1.9552377 -2.0050676 -2.0981603 0.0480830 0.0100765 0.0438959
external PRESSURE = -2.0194885 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 -.136E+01 0.182E+00 -.338E+01 0.271E-03 0.657E-04 -.334E-04
-.300E+02 0.125E+03 -.760E+02 0.283E+02 -.122E+03 0.752E+02 0.172E+01 -.247E+01 0.791E+00 0.340E-03 0.518E-04 0.877E-04
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.224E+01 -.178E+01 -.371E+00 0.241E-03 0.492E-04 -.125E-04
-.605E+02 -.101E+02 0.121E+03 0.594E+02 0.861E+01 -.118E+03 0.112E+01 0.146E+01 -.325E+01 0.247E-04 0.123E-03 0.489E-04
0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.362E+02 0.632E+02 -.307E+01 0.116E+00 0.841E+00 0.105E-03 0.102E-03 0.461E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.854E+02 -.697E+02 -.295E+01 -.226E+00 -.843E+00 0.113E-03 0.974E-04 0.472E-04
0.781E+01 0.210E+02 -.157E+01 -.419E+01 -.212E+02 0.149E+01 -.355E+01 0.214E+00 0.883E-01 0.366E-03 0.108E-03 0.296E-04
-.616E+00 -.228E+02 0.580E+02 0.117E+01 0.195E+02 -.588E+02 -.539E+00 0.334E+01 0.839E+00 0.249E-03 0.148E-04 -.909E-06
0.172E+03 -.127E+03 -.122E+02 -.174E+03 0.129E+03 0.128E+02 0.241E+01 -.205E+01 -.620E+00 0.329E-03 0.524E-03 -.139E-03
0.898E+02 0.756E+02 -.134E+03 -.902E+02 -.765E+02 0.136E+03 0.399E+00 0.899E+00 -.222E+01 0.100E-03 -.240E-03 0.423E-03
0.607E+02 0.183E+03 -.161E+02 -.602E+02 -.185E+03 0.154E+02 -.547E+00 0.239E+01 0.685E+00 0.217E-03 -.427E-03 -.133E-03
0.738E+01 0.344E+02 0.670E+01 -.960E+01 -.367E+02 -.697E+01 0.224E+01 0.237E+01 0.250E+00 0.569E-04 0.227E-03 0.191E-04
0.161E+02 0.492E+02 0.756E+02 -.185E+02 -.472E+02 -.765E+02 0.245E+01 -.199E+01 0.945E+00 0.185E-04 0.895E-04 0.565E-04
-.226E+03 0.136E+02 -.189E+02 0.230E+03 -.136E+02 0.197E+02 -.332E+01 0.431E-01 -.824E+00 -.168E-03 0.580E-03 0.853E-04
-.121E+02 -.723E+02 -.132E+03 0.111E+02 0.727E+02 0.134E+03 0.778E+00 -.500E+00 -.231E+01 0.290E-03 -.112E-04 -.320E-03
-.804E+01 -.172E+03 0.181E+02 0.730E+01 0.174E+03 -.192E+02 0.817E+00 -.159E+01 0.824E+00 0.262E-03 -.336E-03 0.297E-04
0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.155E+01 -.286E+02 0.446E-03 0.609E-04 0.937E-04
0.141E+03 -.381E+01 0.485E+02 -.140E+03 -.618E+01 -.595E+02 -.979E+00 0.997E+01 0.110E+02 0.708E-03 0.402E-03 -.121E-03
-.185E+02 -.248E+03 -.159E+03 -.108E+02 0.240E+03 0.176E+03 0.293E+02 0.780E+01 -.171E+02 0.403E-03 -.422E-04 -.463E-05
0.725E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.117E+02 0.704E+01 0.329E-03 -.161E-03 0.626E-04
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.124E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.163E-04 0.130E-03 0.548E-04
-.826E+02 -.565E+02 0.220E+02 0.702E+02 0.675E+02 -.283E+02 0.123E+02 -.111E+02 0.637E+01 0.125E-03 0.587E-03 0.120E-03
-.912E+02 0.250E+03 -.141E+03 0.959E+02 -.225E+03 0.166E+03 -.471E+01 -.246E+02 -.251E+02 0.157E-04 0.104E-03 0.131E-03
-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.190E+03 -.334E+02 0.103E+02 -.142E+02 -.288E-04 0.142E-03 0.792E-04
0.127E+03 0.629E+02 -.540E+02 -.126E+03 -.645E+02 0.547E+02 -.320E+00 0.160E+01 -.662E+00 0.493E-03 -.319E-04 0.114E-03
0.100E+03 0.132E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.240E+01 0.153E+02 -.256E+01 0.943E-04 -.958E-04 -.449E-03
0.206E+03 -.308E+02 -.701E+02 -.206E+03 0.212E+02 0.794E+02 -.271E+00 0.963E+01 -.937E+01 -.350E-03 0.161E-03 0.165E-04
-.106E+03 -.929E+02 -.406E+02 0.106E+03 0.938E+02 0.405E+02 -.613E+00 -.905E+00 0.274E+00 0.221E-03 0.249E-03 -.867E-04
-.796E+02 -.124E+03 0.176E+03 0.716E+02 0.138E+03 -.176E+03 0.785E+01 -.136E+02 0.846E-01 -.139E-03 0.146E-03 0.287E-03
-.172E+03 -.915E+02 -.125E+03 0.162E+03 0.953E+02 0.136E+03 0.104E+02 -.372E+01 -.106E+02 -.261E-03 -.844E-05 -.132E-03
0.188E+02 0.433E+02 0.690E+02 -.189E+02 -.471E+02 -.726E+02 0.113E+00 0.384E+01 0.361E+01 0.673E-04 0.130E-04 -.225E-04
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.571E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.601E-04 0.123E-04 -.106E-04
-.399E+02 -.848E+02 -.283E+02 0.458E+02 0.902E+02 0.269E+02 -.581E+01 -.541E+01 0.144E+01 0.620E-04 0.219E-06 0.108E-04
0.144E+01 0.713E+02 0.273E+02 -.192E+01 -.753E+02 -.308E+02 0.481E+00 0.404E+01 0.351E+01 0.841E-04 0.845E-05 0.115E-04
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.764E+02 0.184E+01 0.179E+01 -.474E+01 0.848E-04 0.310E-05 0.475E-04
-.544E+02 0.149E+02 -.298E+02 0.596E+02 -.139E+02 0.305E+02 -.521E+01 -.102E+01 -.652E+00 0.760E-04 0.119E-04 0.257E-04
-.530E+02 -.335E+02 0.759E+01 0.577E+02 0.361E+02 -.763E+01 -.469E+01 -.262E+01 0.393E-01 0.592E-04 0.609E-05 0.109E-05
-.164E+01 0.340E+02 0.640E+02 0.147E+01 -.370E+02 -.685E+02 0.172E+00 0.300E+01 0.444E+01 0.557E-04 0.116E-04 -.150E-04
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.193E+00 0.337E+01 -.422E+01 0.606E-04 0.165E-04 0.792E-05
-.742E+02 -.907E+02 -.355E+02 0.806E+02 0.958E+02 0.370E+02 -.638E+01 -.510E+01 -.152E+01 0.528E-04 -.212E-04 0.532E-05
-.741E+02 -.473E+02 0.709E+02 0.813E+02 0.490E+02 -.748E+02 -.716E+01 -.164E+01 0.388E+01 0.381E-04 -.428E-04 0.231E-04
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.305E+00 -.193E+01 -.241E+01 0.691E-04 0.104E-03 0.364E-04
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.527E-05 0.846E-04 -.743E-04
0.320E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 -.284E-05 -.109E-03 0.480E-04
0.184E+01 -.342E+01 -.554E+02 -.398E+00 0.441E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.102E-03 0.665E-05 0.128E-03
-.188E+02 0.491E+02 -.138E+02 0.216E+02 -.500E+02 0.146E+02 -.284E+01 0.908E+00 -.781E+00 0.113E-03 -.626E-04 0.291E-04
0.392E+02 0.563E+02 -.507E+01 -.412E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 -.131E-04 -.103E-03 -.781E-05
-.356E+02 -.112E+02 0.612E+02 0.413E+02 0.145E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 0.104E-03 0.403E-04 -.101E-03
0.829E+02 0.981E+00 0.623E+02 -.889E+02 0.430E+00 -.659E+02 0.602E+01 -.141E+01 0.363E+01 -.708E-04 0.106E-04 -.107E-03
0.331E+02 -.778E+02 -.370E+02 -.331E+02 0.845E+02 0.396E+02 0.642E-01 -.674E+01 -.262E+01 -.463E-04 0.215E-03 0.702E-04
0.830E+02 0.404E+01 0.468E+02 -.878E+02 -.492E+01 -.521E+02 0.486E+01 0.886E+00 0.523E+01 -.200E-03 0.485E-05 -.155E-03
0.205E+02 -.352E+02 0.668E+02 -.233E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.329E+01 -.105E-05 0.457E-04 0.416E-07
-.819E+02 -.507E+01 0.435E+02 0.870E+02 0.559E+01 -.449E+02 -.507E+01 -.514E+00 0.143E+01 -.590E-06 0.329E-04 0.149E-04
-.306E+02 0.101E+03 -.195E+02 0.304E+02 -.108E+03 0.175E+02 0.253E+00 0.779E+01 0.200E+01 -.486E-05 -.338E-04 0.973E-06
0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 0.205E-04 0.440E-04 -.121E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 0.251E-04 0.365E-04 0.423E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.228E+00 0.168E-04 -.320E-05 0.185E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.337E+00 0.329E-04 0.294E-04 0.119E-04
0.367E+02 -.849E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 0.249E-04 0.323E-04 0.441E-05
0.589E+02 0.174E+01 -.247E+02 -.620E+02 0.478E+00 0.286E+02 0.305E+01 -.222E+01 -.386E+01 0.314E-04 0.276E-04 0.135E-04
-.213E+02 0.126E+03 -.138E+02 0.221E+02 -.134E+03 0.137E+02 -.792E+00 0.825E+01 0.898E-01 0.398E-05 0.133E-04 0.252E-04
0.166E+02 0.297E+02 0.111E+03 -.197E+02 -.305E+02 -.118E+03 0.317E+01 0.823E+00 0.761E+01 -.754E-05 0.208E-04 -.153E-05
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.232E-04 0.100E-03 -.114E-04
-.684E+02 0.226E+01 0.333E+02 0.704E+02 -.228E+01 -.357E+02 -.196E+01 0.117E-01 0.237E+01 -.596E-04 0.851E-04 0.456E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.265E+02 0.169E+01 -.254E+01 -.260E+00 0.741E-04 -.768E-04 -.408E-04
0.239E+01 0.148E+02 -.516E+02 -.342E+01 -.169E+02 0.535E+02 0.104E+01 0.220E+01 -.194E+01 0.503E-04 0.678E-04 -.802E-04
0.258E+02 -.315E+02 0.124E+01 -.288E+02 0.315E+02 -.996E+00 0.299E+01 0.211E-01 -.230E+00 0.115E-03 -.276E-04 -.858E-05
-.227E+02 -.636E+02 0.710E+00 0.237E+02 0.665E+02 -.167E+00 -.103E+01 -.285E+01 -.529E+00 -.408E-06 -.135E-03 0.726E-05
0.207E+02 0.341E+02 0.653E+02 -.243E+02 -.396E+02 -.686E+02 0.358E+01 0.540E+01 0.323E+01 0.753E-04 0.142E-03 0.118E-03
-.891E+02 -.243E+02 0.531E+02 0.961E+02 0.249E+02 -.558E+02 -.678E+01 -.606E+00 0.264E+01 -.190E-03 -.193E-04 0.122E-03
-.777E+02 0.416E+02 -.377E+02 0.820E+02 -.467E+02 0.396E+02 -.447E+01 0.516E+01 -.197E+01 -.155E-03 0.130E-03 -.878E-04
-.667E+02 -.721E+02 0.136E+02 0.702E+02 0.774E+02 -.163E+02 -.354E+01 -.548E+01 0.275E+01 -.137E-03 -.162E-03 0.420E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.221E+02 0.915E+02 -.369E-12 -.185E-12 0.480E-12 0.430E+02 -.221E+02 -.915E+02 0.551E-02 0.322E-02 0.574E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53286 11.10143 6.32903 -0.009471 0.004890 0.000790
10.91102 8.92191 8.52534 -0.006763 -0.004049 0.003461
13.66260 10.79236 6.17158 -0.008034 0.001150 0.001849
17.72587 6.55235 4.64962 -0.008619 -0.015440 0.005345
15.80495 7.39745 6.95376 -0.006820 -0.005213 0.005380
15.42071 4.55735 4.02647 -0.003316 -0.006955 -0.003035
9.95963 10.44051 7.99447 0.075821 0.033105 0.010139
12.18950 11.94423 6.26569 0.015673 0.008051 -0.001469
6.80253 10.11311 8.33443 0.078729 0.011401 -0.025654
5.13407 8.45358 10.18353 0.001926 -0.007129 0.019578
6.68314 7.13928 7.84511 0.012236 -0.017845 0.002453
17.58216 7.22112 6.40474 0.017307 0.054822 -0.011121
17.24745 4.77063 4.38050 -0.000972 0.019751 0.000068
19.57337 9.61916 6.91003 0.009179 0.051850 -0.022994
19.30300 11.79510 8.97178 -0.279601 -0.090419 -0.129364
18.38996 12.31520 6.13109 0.071310 -0.038444 -0.274138
10.06044 11.64656 9.12347 -0.031648 -0.038804 -0.001163
8.37483 10.00091 7.87461 -0.122022 -0.016318 0.015677
12.23849 12.83279 7.69193 -0.021308 -0.011589 -0.004440
12.20013 12.96284 4.94884 -0.035647 -0.009340 0.025476
18.44110 6.24119 7.42532 0.002282 -0.045274 0.001257
18.26258 8.72307 6.47970 -0.036418 -0.056325 0.002224
17.70478 3.99721 5.79448 0.001026 -0.003812 0.007313
18.13962 4.03218 3.18254 -0.001165 -0.000895 -0.036434
6.21519 8.53898 8.80570 -0.007734 0.005805 -0.003601
6.71987 7.38544 6.14124 -0.021734 0.004162 -0.009542
3.70820 9.41940 10.07689 -0.008435 -0.003786 -0.016047
19.10848 11.24135 7.31444 0.053858 0.001936 0.131076
18.72635 11.92856 4.48074 -0.239493 0.116385 0.316240
20.88260 12.19056 9.51596 0.423117 0.079578 0.014574
10.51977 10.29318 5.57824 0.000740 -0.003670 -0.001984
9.78491 11.84455 5.99829 -0.000181 -0.003536 0.001256
10.77282 12.28948 8.92717 0.022868 0.016225 -0.010262
10.81125 8.10193 7.79791 0.000415 -0.002514 0.001607
10.53095 8.56063 9.49301 0.002285 -0.002143 0.000035
11.98241 9.14180 8.64950 -0.004757 0.001217 -0.001355
14.61596 11.34522 6.16005 0.000492 0.002740 0.000378
13.61983 10.18047 5.25706 0.000920 0.001084 -0.000227
13.69157 10.10887 7.03305 -0.000518 0.002227 -0.000253
12.99540 13.41917 7.84618 0.012665 0.013460 0.000568
13.04990 13.13761 4.51707 0.028380 0.003571 -0.015090
6.63131 11.02700 9.50380 -0.003750 -0.000115 0.003234
6.03932 10.64539 7.16835 -0.005965 -0.000602 -0.004584
4.74806 7.01944 10.30595 0.000162 0.001283 0.002777
5.82568 8.94040 11.41208 0.002412 0.004213 -0.007609
8.06084 6.70575 8.21972 -0.003667 0.003374 -0.002551
5.68937 6.07148 8.15084 -0.003620 -0.000777 -0.002398
7.51253 7.86676 5.72305 0.002691 0.000802 -0.005801
5.86501 7.60057 5.63228 0.010219 -0.001146 0.002963
3.70332 10.37161 10.43227 -0.000376 0.006126 -0.000024
3.02858 9.30049 9.32931 0.008933 0.003342 0.013237
17.14321 7.18729 3.96034 0.000870 0.005991 0.000115
18.78562 6.65452 4.35596 0.005412 0.003989 -0.000523
18.39495 5.29813 7.16208 0.003253 0.023680 0.007419
15.23125 8.05679 6.28527 0.003545 0.003489 -0.002096
15.76799 7.82654 7.96673 0.000229 -0.000345 -0.003132
15.30103 6.41929 6.98896 -0.001794 0.002040 -0.001472
15.14096 3.49506 3.95704 0.006079 -0.001856 0.001313
15.14240 5.04072 3.07621 -0.002114 -0.002664 0.001965
14.80798 5.01504 4.81775 0.002182 -0.002954 0.004653
17.78709 3.03053 5.76079 0.007298 0.001797 -0.004153
17.74255 3.95008 2.30158 0.012722 0.004419 0.024325
20.23424 9.04476 8.11937 0.006211 -0.003734 0.010905
20.52459 9.61231 5.75966 0.001056 -0.005217 0.005222
18.47763 13.03674 9.07047 0.014936 0.000970 0.004550
18.81215 10.73531 9.89660 0.012416 0.002168 0.011135
16.89785 12.29892 6.24488 -0.004706 0.005431 0.010137
18.90087 13.69152 6.40079 -0.002098 0.001501 0.013981
18.23311 11.16162 4.03595 -0.045424 -0.086109 -0.049837
19.67022 12.00009 4.12243 0.211152 0.004148 -0.081892
21.52857 11.44567 9.78358 -0.110164 0.111117 -0.032043
21.39649 12.97396 9.10663 -0.104674 -0.134272 0.081613
-----------------------------------------------------------------------------------
total drift: -0.002213 -0.027791 0.019250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5414995191 eV
energy without entropy= -383.5931570311 energy(sigma->0) = -383.55871869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
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 0.960 0.335 1.961
8 0.672 0.959 0.316 1.947
9 0.675 0.964 0.272 1.910
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.949
14 0.673 0.967 0.274 1.914
15 0.678 0.984 0.239 1.901
16 0.679 0.976 0.238 1.892
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 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 2.198 0.006 3.178
29 0.962 2.241 0.014 3.217
30 0.965 2.231 0.014 3.209
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 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 309.056
User time (sec): 304.621
System time (sec): 4.435
Elapsed time (sec): 309.208
Maximum memory used (kb): 2914876.
Average memory used (kb): N/A
Minor page faults: 256741
Major page faults: 0
Voluntary context switches: 3209