iterations/neb0_image02_iter25_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:10:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.67
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.01 69 1.02 16 1.73
30 0.696 0.610 0.635- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.381- 26 1.02
49 0.195 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.49
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.01
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)
0.351093230 0.555080730 0.421931990
0.363685400 0.446061170 0.568373490
0.455409270 0.539636240 0.411447940
0.590858090 0.327622540 0.309991860
0.526825160 0.369877200 0.463579440
0.514028020 0.227839950 0.268431940
0.332000750 0.522004890 0.532977870
0.406302980 0.597217570 0.417738830
0.226776060 0.505625560 0.555582520
0.171143930 0.422706810 0.678919150
0.222763160 0.356965350 0.522963780
0.586078420 0.361056100 0.427002330
0.574921150 0.238555270 0.292001490
0.652462250 0.480979240 0.460694670
0.643474400 0.589799480 0.598142280
0.612965360 0.615749480 0.408828110
0.335361380 0.582289570 0.608259130
0.279128400 0.500007450 0.524970150
0.407938970 0.641663680 0.512812060
0.406672070 0.648181460 0.329954980
0.614690020 0.312032620 0.495036470
0.608754710 0.436111900 0.432018140
0.590147300 0.199880990 0.386297640
0.604702260 0.201727340 0.212124400
0.207152310 0.426961140 0.587007830
0.223994350 0.369227750 0.409342120
0.123607650 0.470978220 0.671848650
0.636945800 0.562074310 0.487573900
0.624253430 0.596276800 0.298929740
0.696125350 0.609603040 0.634584500
0.350659510 0.514645660 0.371903500
0.326144290 0.592202900 0.399892770
0.359081790 0.614429180 0.595114090
0.360367750 0.405066130 0.519885220
0.351037180 0.428000870 0.632891530
0.399393270 0.457090690 0.576626590
0.487193480 0.567282940 0.410688270
0.453995590 0.509038040 0.350478130
0.456381560 0.505462530 0.468874830
0.433154750 0.670997410 0.523059670
0.434970620 0.656854810 0.301136440
0.221040910 0.551349520 0.633562930
0.201302840 0.532282600 0.477842820
0.158286020 0.350981460 0.687127320
0.194211460 0.447083380 0.760782240
0.268697970 0.335287810 0.547921880
0.189634440 0.303557450 0.543375230
0.250391440 0.393324230 0.381499380
0.195491240 0.380055370 0.375457740
0.123452190 0.518592930 0.695446010
0.100961570 0.465034220 0.621996810
0.571449220 0.359399820 0.264034240
0.626194050 0.332746160 0.290407670
0.613179470 0.264856920 0.477452100
0.507725770 0.402868590 0.419004810
0.525592270 0.391332220 0.531111300
0.510022380 0.320984000 0.465895680
0.504747000 0.174713130 0.263830460
0.504717590 0.252002300 0.205103200
0.493621450 0.250692920 0.321235860
0.592970940 0.151540550 0.383984630
0.591426760 0.197529780 0.153413790
0.674490620 0.452244050 0.541310600
0.684132480 0.480615150 0.383959330
0.615904870 0.651839790 0.604599310
0.627058350 0.536691950 0.659703450
0.563279720 0.615029310 0.416310350
0.630033780 0.684537060 0.426587010
0.607650630 0.558048250 0.268933220
0.655694870 0.599991340 0.274836360
0.717601720 0.572359300 0.652228590
0.713226530 0.648689730 0.607213540
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)
0.35109323 0.55508073 0.42193199
0.36368540 0.44606117 0.56837349
0.45540927 0.53963624 0.41144794
0.59085809 0.32762254 0.30999186
0.52682516 0.36987720 0.46357944
0.51402802 0.22783995 0.26843194
0.33200075 0.52200489 0.53297787
0.40630298 0.59721757 0.41773883
0.22677606 0.50562556 0.55558252
0.17114393 0.42270681 0.67891915
0.22276316 0.35696535 0.52296378
0.58607842 0.36105610 0.42700233
0.57492115 0.23855527 0.29200149
0.65246225 0.48097924 0.46069467
0.64347440 0.58979948 0.59814228
0.61296536 0.61574948 0.40882811
0.33536138 0.58228957 0.60825913
0.27912840 0.50000745 0.52497015
0.40793897 0.64166368 0.51281206
0.40667207 0.64818146 0.32995498
0.61469002 0.31203262 0.49503647
0.60875471 0.43611190 0.43201814
0.59014730 0.19988099 0.38629764
0.60470226 0.20172734 0.21212440
0.20715231 0.42696114 0.58700783
0.22399435 0.36922775 0.40934212
0.12360765 0.47097822 0.67184865
0.63694580 0.56207431 0.48757390
0.62425343 0.59627680 0.29892974
0.69612535 0.60960304 0.63458450
0.35065951 0.51464566 0.37190350
0.32614429 0.59220290 0.39989277
0.35908179 0.61442918 0.59511409
0.36036775 0.40506613 0.51988522
0.35103718 0.42800087 0.63289153
0.39939327 0.45709069 0.57662659
0.48719348 0.56728294 0.41068827
0.45399559 0.50903804 0.35047813
0.45638156 0.50546253 0.46887483
0.43315475 0.67099741 0.52305967
0.43497062 0.65685481 0.30113644
0.22104091 0.55134952 0.63356293
0.20130284 0.53228260 0.47784282
0.15828602 0.35098146 0.68712732
0.19421146 0.44708338 0.76078224
0.26869797 0.33528781 0.54792188
0.18963444 0.30355745 0.54337523
0.25039144 0.39332423 0.38149938
0.19549124 0.38005537 0.37545774
0.12345219 0.51859293 0.69544601
0.10096157 0.46503422 0.62199681
0.57144922 0.35939982 0.26403424
0.62619405 0.33274616 0.29040767
0.61317947 0.26485692 0.47745210
0.50772577 0.40286859 0.41900481
0.52559227 0.39133222 0.53111130
0.51002238 0.32098400 0.46589568
0.50474700 0.17471313 0.26383046
0.50471759 0.25200230 0.20510320
0.49362145 0.25069292 0.32123586
0.59297094 0.15154055 0.38398463
0.59142676 0.19752978 0.15341379
0.67449062 0.45224405 0.54131060
0.68413248 0.48061515 0.38395933
0.61590487 0.65183979 0.60459931
0.62705835 0.53669195 0.65970345
0.56327972 0.61502931 0.41631035
0.63003378 0.68453706 0.42658701
0.60765063 0.55804825 0.26893322
0.65569487 0.59999134 0.27483636
0.71760172 0.57235930 0.65222859
0.71322653 0.64868973 0.60721354
position of ions in cartesian coordinates (Angst):
10.53279690 11.10161460 6.32897985
10.91056200 8.92122340 8.52560235
13.66227810 10.79272480 6.17171910
17.72574270 6.55245080 4.64987790
15.80475480 7.39754400 6.95369160
15.42084060 4.55679900 4.02647910
9.96002250 10.44009780 7.99466805
12.18908940 11.94435140 6.26608245
6.80328180 10.11251120 8.33373780
5.13431790 8.45413620 10.18378725
6.68289480 7.13930700 7.84445670
17.58235260 7.22112200 6.40503495
17.24763450 4.77110540 4.38002235
19.57386750 9.61958480 6.91042005
19.30423200 11.79598960 8.97213420
18.38896080 12.31498960 6.13242165
10.06084140 11.64579140 9.12388695
8.37385200 10.00014900 7.87455225
12.23816910 12.83327360 7.69218090
12.20016210 12.96362920 4.94932470
18.44070060 6.24065240 7.42554705
18.26264130 8.72223800 6.48027210
17.70441900 3.99761980 5.79446460
18.14106780 4.03454680 3.18186600
6.21456930 8.53922280 8.80511745
6.71983050 7.38455500 6.14013180
3.70822950 9.41956440 10.07772975
19.10837400 11.24148620 7.31360850
18.72760290 11.92553600 4.48394610
20.88376050 12.19206080 9.51876750
10.51978530 10.29291320 5.57855250
9.78432870 11.84405800 5.99839155
10.77245370 12.28858360 8.92671135
10.81103250 8.10132260 7.79827830
10.53111540 8.56001740 9.49337295
11.98179810 9.14181380 8.64939885
14.61580440 11.34565880 6.16032405
13.61986770 10.18076080 5.25717195
13.69144680 10.10925060 7.03312245
12.99464250 13.41994820 7.84589505
13.04911860 13.13709620 4.51704660
6.63122730 11.02699040 9.50344395
6.03908520 10.64565200 7.16764230
4.74858060 7.01962920 10.30690980
5.82634380 8.94166760 11.41173360
8.06093910 6.70575620 8.21882820
5.68903320 6.07114900 8.15062845
7.51174320 7.86648460 5.72249070
5.86473720 7.60110740 5.63186610
3.70356570 10.37185860 10.43169015
3.02884710 9.30068440 9.32995215
17.14347660 7.18799640 3.96051360
18.78582150 6.65492320 4.35611505
18.39538410 5.29713840 7.16178150
15.23177310 8.05737180 6.28507215
15.76776810 7.82664440 7.96666950
15.30067140 6.41968000 6.98843520
15.14241000 3.49426260 3.95745690
15.14152770 5.04004600 3.07654800
14.80864350 5.01385840 4.81853790
17.78912820 3.03081100 5.75976945
17.74280280 3.95059560 2.30120685
20.23471860 9.04488100 8.11965900
20.52397440 9.61230300 5.75938995
18.47714610 13.03679580 9.06898965
18.81175050 10.73383900 9.89555175
16.89839160 12.30058620 6.24465525
18.90101340 13.69074120 6.39880515
18.22951890 11.16096500 4.03399830
19.67084610 11.99982680 4.12254540
21.52805160 11.44718600 9.78342885
21.39679590 12.97379460 9.10820310
--------------------------------------------------------------------------------------------------------
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 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2403
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1617880E+04 (-0.4227193E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -19969.16211427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63719955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03017099
eigenvalues EBANDS = -933.03866482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.88046458 eV
energy without entropy = 1617.91063557 energy(sigma->0) = 1617.89052158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321183E+04 (-0.1243855E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -19969.16211427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63719955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04698204
eigenvalues EBANDS = -2254.29898140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.69730103 eV
energy without entropy = 296.65031899 energy(sigma->0) = 296.68164035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547241E+03 (-0.6510183E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -19969.16211427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63719955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01908163
eigenvalues EBANDS = -2908.99521996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02683794 eV
energy without entropy = -358.04591957 energy(sigma->0) = -358.03319848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7545373E+02 (-0.7513960E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -19969.16211427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63719955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036380
eigenvalues EBANDS = -2984.46023253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48056834 eV
energy without entropy = -433.51093214 energy(sigma->0) = -433.49068961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711555E+01 (-0.1708853E+01)
number of electron 183.9999977 magnetization
augmentation part 8.2937991 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -19969.16211427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63719955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062785
eigenvalues EBANDS = -2986.17205166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19212342 eV
energy without entropy = -435.22275127 energy(sigma->0) = -435.20233270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606791E+02 (-0.1503407E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3962513 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20395.99552358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98315927
PAW double counting = 10127.02638418 -9981.54268575
entropy T*S EENTRO = 0.04497978
eigenvalues EBANDS = -2533.50649998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12421755 eV
energy without entropy = -389.16919733 energy(sigma->0) = -389.13921081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3516355E+01 (-0.1248532E+01)
number of electron 183.9999980 magnetization
augmentation part 6.1016829 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20536.35403762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20496695
PAW double counting = 15033.32559840 -14888.56132118
entropy T*S EENTRO = 0.04756153
eigenvalues EBANDS = -2397.13659939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60786278 eV
energy without entropy = -385.65542431 energy(sigma->0) = -385.62371662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442384E+01 (-0.2558849E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1975517 magnetization
Broyden mixing:
rms(total) = 0.43082E+00 rms(broyden)= 0.43075E+00
rms(prec ) = 0.44940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.2654 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20606.88081087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19883427
PAW double counting = 17252.99621291 -17108.44162956
entropy T*S EENTRO = 0.02285875
eigenvalues EBANDS = -2328.92691260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16547857 eV
energy without entropy = -384.18833732 energy(sigma->0) = -384.17309815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5808566E+00 (-0.6696274E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1687661 magnetization
Broyden mixing:
rms(total) = 0.10745E+00 rms(broyden)= 0.10729E+00
rms(prec ) = 0.12764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.2952 1.1555 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20687.28874370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38819510
PAW double counting = 18926.29085593 -18782.03614605
entropy T*S EENTRO = 0.03877335
eigenvalues EBANDS = -2251.84352514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58462199 eV
energy without entropy = -383.62339534 energy(sigma->0) = -383.59754644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4391508E-01 (-0.3473791E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1579709 magnetization
Broyden mixing:
rms(total) = 0.79668E-01 rms(broyden)= 0.79534E-01
rms(prec ) = 0.95387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.2377 1.3858 1.0303 1.0303 0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20706.18194817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93837065
PAW double counting = 19006.95010918 -18862.65943932
entropy T*S EENTRO = 0.03440227
eigenvalues EBANDS = -2233.48817005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54070691 eV
energy without entropy = -383.57510919 energy(sigma->0) = -383.55217434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2613706E-01 (-0.3541840E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1557380 magnetization
Broyden mixing:
rms(total) = 0.64737E-01 rms(broyden)= 0.64683E-01
rms(prec ) = 0.79428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.2907 1.2895 0.9029 0.9029 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20717.96798837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16146095
PAW double counting = 18991.92815525 -18847.58596210
entropy T*S EENTRO = 0.04462902
eigenvalues EBANDS = -2221.96083313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51456986 eV
energy without entropy = -383.55919888 energy(sigma->0) = -383.52944620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1052437E-01 (-0.1505310E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1527146 magnetization
Broyden mixing:
rms(total) = 0.86663E-01 rms(broyden)= 0.86366E-01
rms(prec ) = 0.10074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.2008 2.2008 1.1686 1.1686 0.9613 0.5543 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20729.57644584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41186501
PAW double counting = 19009.58866532 -18865.22109038
entropy T*S EENTRO = 0.04572485
eigenvalues EBANDS = -2210.61873298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50404549 eV
energy without entropy = -383.54977034 energy(sigma->0) = -383.51928711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1952660E-01 (-0.1247254E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1538942 magnetization
Broyden mixing:
rms(total) = 0.40068E-01 rms(broyden)= 0.39646E-01
rms(prec ) = 0.50291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.5137 2.5137 1.1048 1.1048 0.9195 0.9195 0.4836 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20745.58591842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67972376
PAW double counting = 18982.42176356 -18837.99194491
entropy T*S EENTRO = 0.04754629
eigenvalues EBANDS = -2194.92165769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48451889 eV
energy without entropy = -383.53206518 energy(sigma->0) = -383.50036765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3825265E-03 (-0.4407312E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1520825 magnetization
Broyden mixing:
rms(total) = 0.46924E-01 rms(broyden)= 0.46741E-01
rms(prec ) = 0.54538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.6184 2.6184 1.1259 1.1259 1.0294 0.7301 0.7301 0.4533 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20755.08929086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83789889
PAW double counting = 18972.07568545 -18827.62748023
entropy T*S EENTRO = 0.04762947
eigenvalues EBANDS = -2185.59531265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48490141 eV
energy without entropy = -383.53253088 energy(sigma->0) = -383.50077790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2407841E-02 (-0.1845181E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1506439 magnetization
Broyden mixing:
rms(total) = 0.26501E-01 rms(broyden)= 0.26239E-01
rms(prec ) = 0.34111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
3.0586 2.5534 1.1830 1.1830 1.0029 1.0029 0.7275 0.7275 0.4678 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20761.88997891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92764201
PAW double counting = 18959.73677796 -18815.27897029
entropy T*S EENTRO = 0.05077330
eigenvalues EBANDS = -2178.89952185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48730925 eV
energy without entropy = -383.53808255 energy(sigma->0) = -383.50423369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7117586E-02 (-0.4861232E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1493519 magnetization
Broyden mixing:
rms(total) = 0.15580E-01 rms(broyden)= 0.15530E-01
rms(prec ) = 0.20953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
3.1537 2.5518 1.1936 1.1936 1.0724 1.0724 0.9924 0.6493 0.6493 0.4768
0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20770.04642571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01675183
PAW double counting = 18946.48459409 -18802.01696758
entropy T*S EENTRO = 0.05194746
eigenvalues EBANDS = -2170.85029546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49442684 eV
energy without entropy = -383.54637430 energy(sigma->0) = -383.51174266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7193438E-02 (-0.4971519E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485318 magnetization
Broyden mixing:
rms(total) = 0.14455E-01 rms(broyden)= 0.14437E-01
rms(prec ) = 0.19077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
3.5044 2.5454 1.4662 1.4662 0.9918 0.9918 0.9107 0.9107 0.6445 0.6445
0.4902 0.4902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20774.00154658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04549578
PAW double counting = 18940.47069520 -18796.00239796
entropy T*S EENTRO = 0.05234560
eigenvalues EBANDS = -2166.93218084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50162028 eV
energy without entropy = -383.55396588 energy(sigma->0) = -383.51906881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9777252E-02 (-0.4535072E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1488076 magnetization
Broyden mixing:
rms(total) = 0.15091E-01 rms(broyden)= 0.15044E-01
rms(prec ) = 0.17484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
3.4464 2.5277 1.4005 1.4005 0.9660 0.9660 0.8529 0.8529 0.6957 0.6957
0.5593 0.5593 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20779.58504358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07790092
PAW double counting = 18933.37712265 -18788.90498346
entropy T*S EENTRO = 0.05118678
eigenvalues EBANDS = -2161.39354937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51139753 eV
energy without entropy = -383.56258431 energy(sigma->0) = -383.52845979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1209707E-03 (-0.1593249E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1489631 magnetization
Broyden mixing:
rms(total) = 0.84402E-02 rms(broyden)= 0.84277E-02
rms(prec ) = 0.11184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
3.7490 2.5009 1.5844 1.5844 1.0003 1.0003 1.0494 1.0494 0.8473 0.6313
0.6313 0.4819 0.4819 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20779.58468603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07996699
PAW double counting = 18934.35923456 -18789.88726770
entropy T*S EENTRO = 0.05167169
eigenvalues EBANDS = -2161.39640653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51151850 eV
energy without entropy = -383.56319019 energy(sigma->0) = -383.52874240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6729716E-02 (-0.1151723E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485923 magnetization
Broyden mixing:
rms(total) = 0.62236E-02 rms(broyden)= 0.62118E-02
rms(prec ) = 0.84630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
4.8844 2.5419 2.2199 1.1894 1.1894 1.1975 1.0074 1.0074 0.8464 0.6619
0.6619 0.5195 0.5195 0.4416 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20782.74363626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09951962
PAW double counting = 18934.51627122 -18790.04294772
entropy T*S EENTRO = 0.05182240
eigenvalues EBANDS = -2158.26524599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51824822 eV
energy without entropy = -383.57007061 energy(sigma->0) = -383.53552235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7203871E-02 (-0.1516148E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485280 magnetization
Broyden mixing:
rms(total) = 0.79397E-02 rms(broyden)= 0.79184E-02
rms(prec ) = 0.91762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
5.3580 2.5382 2.3648 2.3648 1.1522 1.1522 1.0920 1.0920 0.9124 0.9124
0.6409 0.6409 0.5494 0.4516 0.4961 0.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20786.44938910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11433302
PAW double counting = 18931.44214040 -18786.96732069
entropy T*S EENTRO = 0.05118592
eigenvalues EBANDS = -2154.58237016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52545209 eV
energy without entropy = -383.57663801 energy(sigma->0) = -383.54251406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8568746E-02 (-0.1340967E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485323 magnetization
Broyden mixing:
rms(total) = 0.30703E-02 rms(broyden)= 0.30411E-02
rms(prec ) = 0.36863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
6.4883 2.9718 2.4395 1.4898 1.4898 1.2837 1.0434 1.0434 1.0354 1.0354
0.6450 0.6450 0.7134 0.5429 0.4541 0.4897 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20788.11958811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11086654
PAW double counting = 18934.95414764 -18790.47900921
entropy T*S EENTRO = 0.05165239
eigenvalues EBANDS = -2152.91805861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53402083 eV
energy without entropy = -383.58567323 energy(sigma->0) = -383.55123830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2274777E-02 (-0.2291204E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1483223 magnetization
Broyden mixing:
rms(total) = 0.37991E-02 rms(broyden)= 0.37851E-02
rms(prec ) = 0.43489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
6.6022 2.9736 2.4473 1.6313 1.6313 1.2112 1.0782 1.0782 1.0260 1.0260
0.7362 0.7362 0.6250 0.6250 0.4926 0.4652 0.4855 0.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20788.93264847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11142496
PAW double counting = 18935.17505265 -18790.70020056
entropy T*S EENTRO = 0.05141583
eigenvalues EBANDS = -2152.10730855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53629561 eV
energy without entropy = -383.58771144 energy(sigma->0) = -383.55343422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1329042E-02 (-0.6647664E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1484157 magnetization
Broyden mixing:
rms(total) = 0.37493E-02 rms(broyden)= 0.37479E-02
rms(prec ) = 0.43422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
7.1402 3.2445 2.4319 2.1698 2.1698 1.1497 1.1497 1.0297 1.0297 1.0012
1.0012 0.8633 0.8633 0.6342 0.6342 0.5194 0.4573 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20788.99632917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10825161
PAW double counting = 18934.95412645 -18790.47883413
entropy T*S EENTRO = 0.05137809
eigenvalues EBANDS = -2152.04218603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53762465 eV
energy without entropy = -383.58900275 energy(sigma->0) = -383.55475068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2644605E-02 (-0.1722215E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1484633 magnetization
Broyden mixing:
rms(total) = 0.17211E-02 rms(broyden)= 0.16885E-02
rms(prec ) = 0.19598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
7.5700 3.6409 2.1982 2.1982 1.6142 1.5211 1.2279 1.2279 1.0693 1.0693
0.9709 0.7767 0.7767 0.7850 0.6306 0.6306 0.5250 0.4565 0.4872 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.22328567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10289010
PAW double counting = 18935.91248289 -18791.43670039
entropy T*S EENTRO = 0.05171496
eigenvalues EBANDS = -2151.81333967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54026926 eV
energy without entropy = -383.59198422 energy(sigma->0) = -383.55750758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5594509E-03 (-0.3011577E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1484222 magnetization
Broyden mixing:
rms(total) = 0.23399E-02 rms(broyden)= 0.23369E-02
rms(prec ) = 0.26812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
7.7102 3.7257 2.3540 2.3540 1.6441 1.6441 1.0158 1.0158 1.1619 1.1619
0.9776 0.9776 0.8880 0.8459 0.8459 0.6348 0.6348 0.5190 0.4572 0.4878
0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.31365544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10174223
PAW double counting = 18935.92876311 -18791.45297289
entropy T*S EENTRO = 0.05175066
eigenvalues EBANDS = -2151.72242490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54082871 eV
energy without entropy = -383.59257937 energy(sigma->0) = -383.55807893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3623786E-03 (-0.3020424E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483921 magnetization
Broyden mixing:
rms(total) = 0.12255E-02 rms(broyden)= 0.12226E-02
rms(prec ) = 0.13977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
8.1078 4.4398 2.4949 2.4949 1.9882 1.9882 1.1040 1.1040 1.1474 1.0961
1.0961 0.8961 0.8961 0.8616 0.8616 0.8465 0.6342 0.6342 0.5199 0.4571
0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.34900507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10084329
PAW double counting = 18935.59327549 -18791.11754495
entropy T*S EENTRO = 0.05167056
eigenvalues EBANDS = -2151.68639892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54119109 eV
energy without entropy = -383.59286165 energy(sigma->0) = -383.55841461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4007036E-03 (-0.2116728E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483415 magnetization
Broyden mixing:
rms(total) = 0.74141E-03 rms(broyden)= 0.73245E-03
rms(prec ) = 0.80751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
8.2023 4.7594 2.5097 2.5097 2.1092 2.1092 1.0648 1.0648 1.1488 1.1488
1.0072 1.0072 1.0201 0.9151 0.9151 0.7786 0.7786 0.6340 0.6340 0.5201
0.4571 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.40440039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10053884
PAW double counting = 18935.72707780 -18791.25155153
entropy T*S EENTRO = 0.05155750
eigenvalues EBANDS = -2151.63078254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54159179 eV
energy without entropy = -383.59314930 energy(sigma->0) = -383.55877763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1236266E-03 (-0.4129465E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483288 magnetization
Broyden mixing:
rms(total) = 0.38298E-03 rms(broyden)= 0.38277E-03
rms(prec ) = 0.42290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
8.4888 5.1074 2.6556 2.6556 2.1000 2.1000 1.1806 1.1806 1.2154 1.2154
1.0913 1.0913 1.0793 0.9265 0.9265 0.8234 0.8234 0.7593 0.6341 0.6341
0.5201 0.4571 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.40667642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10039248
PAW double counting = 18935.84324233 -18791.36777314
entropy T*S EENTRO = 0.05158793
eigenvalues EBANDS = -2151.62845713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54171542 eV
energy without entropy = -383.59330335 energy(sigma->0) = -383.55891140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1121372E-03 (-0.5281599E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483383 magnetization
Broyden mixing:
rms(total) = 0.16377E-03 rms(broyden)= 0.16345E-03
rms(prec ) = 0.20129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
8.6180 5.1938 2.6163 2.6163 2.1540 2.1540 1.2351 1.2351 1.2206 1.2206
1.1074 1.1074 1.0790 0.9007 0.9007 0.9242 0.8569 0.8569 0.6342 0.6342
0.7305 0.5202 0.4571 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.41373526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10025752
PAW double counting = 18935.74672128 -18791.27118450
entropy T*S EENTRO = 0.05158348
eigenvalues EBANDS = -2151.62143860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54182756 eV
energy without entropy = -383.59341103 energy(sigma->0) = -383.55902205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3285949E-04 (-0.1313301E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483359 magnetization
Broyden mixing:
rms(total) = 0.21863E-03 rms(broyden)= 0.21839E-03
rms(prec ) = 0.25937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
8.7272 5.3972 2.7218 2.7218 1.9765 1.9765 1.3726 1.3726 1.5110 1.5110
1.1746 1.1746 1.0934 1.0934 0.9243 0.9243 0.9345 0.8292 0.8292 0.7627
0.6341 0.6341 0.5201 0.4571 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.41773946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10039561
PAW double counting = 18935.78740913 -18791.31189407
entropy T*S EENTRO = 0.05157537
eigenvalues EBANDS = -2151.61757552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54186041 eV
energy without entropy = -383.59343579 energy(sigma->0) = -383.55905221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5237869E-04 (-0.1728258E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483346 magnetization
Broyden mixing:
rms(total) = 0.14825E-03 rms(broyden)= 0.14785E-03
rms(prec ) = 0.16905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
8.8346 5.8194 3.2961 2.1808 2.1808 2.5263 2.3135 1.2284 1.2284 1.2110
1.2110 1.2021 1.0793 1.0793 0.9305 0.9305 0.9400 0.9400 0.6341 0.6341
0.8307 0.8307 0.7655 0.4877 0.4877 0.4571 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.41527172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10035014
PAW double counting = 18935.75743745 -18791.28191760
entropy T*S EENTRO = 0.05157982
eigenvalues EBANDS = -2151.62005941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54191279 eV
energy without entropy = -383.59349262 energy(sigma->0) = -383.55910607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2146801E-04 (-0.1038587E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483305 magnetization
Broyden mixing:
rms(total) = 0.73969E-04 rms(broyden)= 0.73419E-04
rms(prec ) = 0.82680E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.8352 5.9205 3.4758 2.2060 2.2060 2.4645 2.3536 1.2475 1.2475 1.1034
1.1034 1.1621 1.1621 1.1427 1.0362 1.0362 0.9330 0.9330 0.6341 0.6341
0.8562 0.8562 0.8681 0.4877 0.4877 0.7345 0.4571 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.41430073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10040434
PAW double counting = 18935.79730733 -18791.32177740
entropy T*S EENTRO = 0.05159081
eigenvalues EBANDS = -2151.62112714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54193426 eV
energy without entropy = -383.59352507 energy(sigma->0) = -383.55913120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6630495E-05 (-0.3851819E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.62426293
-Hartree energ DENC = -20789.41287394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10037551
PAW double counting = 18935.78759215 -18791.31204455
entropy T*S EENTRO = 0.05159582
eigenvalues EBANDS = -2151.62255440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54194089 eV
energy without entropy = -383.59353672 energy(sigma->0) = -383.55913950
--------------------------------------------------------------------------------------------------------
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 -57.6092 2 -57.5334 3 -57.8974 4 -57.6694 5 -57.6004
6 -58.0158 7 -93.1863 8 -93.4682 9 -93.3285 10 -93.0546
11 -93.0059 12 -93.2054 13 -93.5766 14 -93.2222 15 -93.0246
16 -93.0330 17 -79.4853 18 -79.9467 19 -80.3983 20 -80.1492
21 -79.5344 22 -79.8612 23 -80.4957 24 -80.2738 25 -72.2322
26 -72.4051 27 -72.5529 28 -72.0655 29 -72.3697 30 -72.5333
31 -41.7131 32 -41.6342 33 -43.5515 34 -41.3464 35 -41.2931
36 -41.3734 37 -41.6835 38 -41.7141 39 -41.6638 40 -44.7590
41 -44.5876 42 -40.0839 43 -39.9837 44 -40.0498 45 -40.0490
46 -39.9538 47 -40.0335 48 -43.1151 49 -43.1205 50 -43.2469
51 -43.2527 52 -41.7945 53 -41.6986 54 -43.5989 55 -41.4280
56 -41.3683 57 -41.4444 58 -41.8019 59 -41.8514 60 -41.7855
61 -44.8022 62 -44.6975 63 -40.0132 64 -39.9369 65 -40.0779
66 -40.0314 67 -40.0393 68 -40.0236 69 -43.1124 70 -43.1479
71 -43.1978 72 -43.1966
E-fermi : -5.4008 XC(G=0): -1.0431 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0529 2.00000
2 -24.9129 2.00000
3 -24.4881 2.00000
4 -24.4085 2.00000
5 -24.2299 2.00000
6 -24.2160 2.00000
7 -23.7044 2.00000
8 -23.6870 2.00000
9 -20.7352 2.00000
10 -20.7071 2.00000
11 -20.5484 2.00000
12 -20.5342 2.00000
13 -19.7871 2.00000
14 -19.7182 2.00000
15 -17.3036 2.00000
16 -17.2114 2.00000
17 -16.8089 2.00000
18 -16.7290 2.00000
19 -16.4072 2.00000
20 -16.3518 2.00000
21 -13.7572 2.00000
22 -13.7034 2.00000
23 -13.4241 2.00000
24 -13.3403 2.00000
25 -13.0187 2.00000
26 -12.9356 2.00000
27 -12.5221 2.00000
28 -12.4136 2.00000
29 -12.3805 2.00000
30 -12.3634 2.00000
31 -11.7886 2.00000
32 -11.7752 2.00000
33 -11.6533 2.00000
34 -11.5966 2.00000
35 -11.5258 2.00000
36 -11.5182 2.00000
37 -10.6680 2.00000
38 -10.6566 2.00000
39 -10.2864 2.00000
40 -10.2180 2.00000
41 -10.0087 2.00000
42 -9.9743 2.00000
43 -9.8647 2.00000
44 -9.8509 2.00000
45 -9.7841 2.00000
46 -9.7741 2.00000
47 -9.6832 2.00000
48 -9.6171 2.00000
49 -9.4961 2.00000
50 -9.4644 2.00000
51 -9.3861 2.00000
52 -9.3400 2.00000
53 -9.2493 2.00000
54 -9.1986 2.00000
55 -9.1343 2.00000
56 -9.1127 2.00000
57 -8.8367 2.00000
58 -8.8224 2.00000
59 -8.7478 2.00000
60 -8.6603 2.00000
61 -8.6055 2.00000
62 -8.5143 2.00000
63 -8.2896 2.00000
64 -8.2521 2.00000
65 -8.1771 2.00000
66 -8.1643 2.00000
67 -8.0195 2.00000
68 -7.9894 2.00000
69 -7.8408 2.00000
70 -7.7822 2.00000
71 -7.6739 2.00000
72 -7.5960 2.00000
73 -7.4516 2.00000
74 -7.3700 2.00000
75 -7.2951 2.00000
76 -7.2904 2.00000
77 -7.2195 2.00000
78 -7.0767 2.00000
79 -7.0698 2.00000
80 -7.0496 2.00000
81 -6.8828 2.00000
82 -6.8127 2.00000
83 -6.7369 2.00000
84 -6.6364 2.00000
85 -6.3079 2.00000
86 -6.2177 2.00000
87 -6.0410 2.00006
88 -6.0113 2.00014
89 -5.6252 2.06721
90 -5.6199 2.06483
91 -5.5616 1.98226
92 -5.5315 1.88550
93 -0.9117 -0.00000
94 -0.7215 -0.00000
95 -0.4998 -0.00000
96 -0.4793 -0.00000
97 -0.3089 -0.00000
98 -0.2726 -0.00000
99 -0.0993 -0.00000
100 -0.0507 0.00000
101 0.0603 0.00000
102 0.1975 0.00000
103 0.2308 0.00000
104 0.2581 0.00000
105 0.3016 0.00000
106 0.3539 0.00000
107 0.4034 0.00000
108 0.4229 0.00000
109 0.4814 0.00000
110 0.4949 0.00000
111 0.5209 0.00000
112 0.5831 0.00000
113 0.5978 0.00000
114 0.6734 0.00000
115 0.7020 0.00000
116 0.7114 0.00000
117 0.7346 0.00000
118 0.7833 0.00000
119 0.8060 0.00000
120 0.8236 0.00000
121 0.8590 0.00000
122 0.8796 0.00000
123 0.9192 0.00000
124 0.9241 0.00000
125 1.0002 0.00000
126 1.0261 0.00000
127 1.0574 0.00000
128 1.0668 0.00000
129 1.0775 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.113 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3021.92690 5440.90570 5987.77929 977.11888 1041.28248 -850.14117
Hartree 5103.32003 7466.84716 8219.25261 744.96442 877.11289 -811.02307
E(xc) -724.02157 -723.56408 -724.03310 0.71726 0.39934 0.00876
Local -10105.33770-14870.56406-16211.78746 -1679.32174 -1904.99615 1673.72749
n-local -63.36550 -63.58412 -66.50320 0.29763 0.64055 1.21626
augment 10.05608 9.32736 11.92298 -2.14005 -0.62782 -0.49751
Kinetic 2733.68866 2716.62101 2758.76049 -41.44419 -13.82737 -13.12620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9703656 -11.2482887 -11.8456479 0.1922130 -0.0160715 0.1645507
in kB -1.9529412 -2.0024170 -2.1087587 0.0342177 -0.0028610 0.0292933
external PRESSURE = -2.0213723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.845E+02 -.156E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.137E+01 0.167E+00 -.336E+01 -.159E-03 -.410E-04 -.324E-04
-.300E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.752E+02 0.173E+01 -.246E+01 0.786E+00 -.166E-03 -.747E-04 0.211E-03
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.224E+01 -.178E+01 -.370E+00 -.305E-03 -.889E-04 -.195E-04
-.605E+02 -.101E+02 0.121E+03 0.594E+02 0.864E+01 -.118E+03 0.113E+01 0.147E+01 -.326E+01 -.140E-03 -.123E-03 -.129E-03
0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.362E+02 0.632E+02 -.307E+01 0.124E+00 0.840E+00 -.367E-03 -.174E-03 0.138E-03
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.698E+02 -.294E+01 -.231E+00 -.835E+00 -.188E-03 0.855E-05 -.311E-04
0.801E+01 0.211E+02 -.150E+01 -.436E+01 -.212E+02 0.144E+01 -.361E+01 0.201E+00 0.704E-01 -.186E-03 -.894E-04 0.118E-03
-.586E+00 -.228E+02 0.580E+02 0.114E+01 0.195E+02 -.588E+02 -.535E+00 0.335E+01 0.832E+00 -.223E-03 -.163E-05 -.163E-04
0.172E+03 -.127E+03 -.122E+02 -.175E+03 0.129E+03 0.128E+02 0.232E+01 -.202E+01 -.605E+00 -.514E-03 -.528E-03 0.315E-03
0.897E+02 0.756E+02 -.134E+03 -.901E+02 -.765E+02 0.136E+03 0.402E+00 0.885E+00 -.223E+01 -.261E-03 0.484E-03 -.455E-03
0.608E+02 0.183E+03 -.160E+02 -.602E+02 -.185E+03 0.154E+02 -.553E+00 0.239E+01 0.683E+00 -.247E-03 0.524E-03 0.452E-03
0.742E+01 0.345E+02 0.667E+01 -.963E+01 -.368E+02 -.693E+01 0.222E+01 0.234E+01 0.251E+00 -.197E-03 -.331E-03 0.326E-04
0.161E+02 0.493E+02 0.756E+02 -.186E+02 -.473E+02 -.766E+02 0.244E+01 -.201E+01 0.950E+00 -.113E-03 -.119E-03 -.326E-04
-.226E+03 0.138E+02 -.190E+02 0.230E+03 -.137E+02 0.197E+02 -.336E+01 0.394E-02 -.824E+00 0.343E-03 -.664E-03 0.137E-03
-.123E+02 -.723E+02 -.132E+03 0.113E+02 0.727E+02 0.134E+03 0.799E+00 -.522E+00 -.232E+01 -.261E-04 0.182E-03 0.654E-03
-.774E+01 -.173E+03 0.180E+02 0.703E+01 0.174E+03 -.191E+02 0.814E+00 -.158E+01 0.817E+00 -.390E-03 0.471E-03 0.315E-03
0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.156E+01 -.287E+02 -.238E-03 -.222E-03 0.175E-03
0.141E+03 -.387E+01 0.486E+02 -.140E+03 -.610E+01 -.596E+02 -.106E+01 0.997E+01 0.110E+02 -.673E-03 -.293E-03 0.380E-03
-.185E+02 -.248E+03 -.159E+03 -.108E+02 0.240E+03 0.176E+03 0.293E+02 0.781E+01 -.171E+02 -.204E-03 -.924E-04 0.656E-04
0.725E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.118E+02 0.698E+01 -.338E-03 -.216E-03 0.493E-04
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.124E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.130E-03 -.402E-03 0.206E-03
-.828E+02 -.566E+02 0.218E+02 0.705E+02 0.677E+02 -.281E+02 0.123E+02 -.111E+02 0.636E+01 -.273E-03 -.880E-03 0.552E-04
-.910E+02 0.250E+03 -.141E+03 0.956E+02 -.226E+03 0.166E+03 -.459E+01 -.246E+02 -.251E+02 -.113E-03 -.216E-03 0.226E-03
-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.190E+03 -.335E+02 0.102E+02 -.142E+02 -.247E-04 -.790E-04 -.598E-04
0.127E+03 0.630E+02 -.539E+02 -.127E+03 -.646E+02 0.546E+02 -.294E+00 0.159E+01 -.658E+00 -.564E-03 0.163E-03 0.155E-03
0.100E+03 0.132E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.241E+01 0.154E+02 -.253E+01 -.222E-03 0.204E-03 0.557E-03
0.206E+03 -.308E+02 -.702E+02 -.206E+03 0.211E+02 0.796E+02 -.255E+00 0.964E+01 -.940E+01 0.321E-03 -.147E-03 -.123E-03
-.106E+03 -.929E+02 -.409E+02 0.106E+03 0.938E+02 0.408E+02 -.610E+00 -.897E+00 0.291E+00 0.326E-04 -.386E-06 0.628E-03
-.799E+02 -.124E+03 0.176E+03 0.720E+02 0.137E+03 -.176E+03 0.769E+01 -.133E+02 -.136E+00 0.736E-04 -.241E-03 -.390E-03
-.171E+03 -.916E+02 -.125E+03 0.161E+03 0.955E+02 0.136E+03 0.104E+02 -.378E+01 -.107E+02 0.180E-03 0.163E-03 0.407E-03
0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.113E+00 0.384E+01 0.361E+01 -.350E-04 -.116E-04 -.166E-04
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.570E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 -.300E-04 -.250E-04 0.187E-06
-.399E+02 -.848E+02 -.282E+02 0.458E+02 0.903E+02 0.268E+02 -.582E+01 -.542E+01 0.145E+01 -.154E-04 -.143E-04 0.222E-04
0.143E+01 0.713E+02 0.273E+02 -.191E+01 -.754E+02 -.308E+02 0.480E+00 0.404E+01 0.351E+01 -.431E-04 -.130E-04 0.327E-04
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.765E+02 0.184E+01 0.179E+01 -.474E+01 -.537E-04 -.173E-04 0.706E-04
-.544E+02 0.149E+02 -.298E+02 0.596E+02 -.139E+02 0.305E+02 -.522E+01 -.103E+01 -.651E+00 -.167E-04 -.144E-04 0.546E-04
-.530E+02 -.335E+02 0.758E+01 0.577E+02 0.361E+02 -.762E+01 -.468E+01 -.262E+01 0.385E-01 -.433E-04 0.177E-04 0.569E-05
-.165E+01 0.339E+02 0.640E+02 0.148E+01 -.369E+02 -.685E+02 0.170E+00 0.300E+01 0.444E+01 -.699E-04 -.597E-04 -.814E-04
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.194E+00 0.337E+01 -.422E+01 -.609E-04 -.611E-04 0.773E-04
-.742E+02 -.908E+02 -.355E+02 0.806E+02 0.959E+02 0.370E+02 -.638E+01 -.510E+01 -.151E+01 -.318E-04 -.112E-04 0.254E-04
-.742E+02 -.472E+02 0.710E+02 0.814E+02 0.489E+02 -.749E+02 -.717E+01 -.164E+01 0.390E+01 -.846E-04 -.493E-04 0.221E-04
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.307E+00 -.192E+01 -.241E+01 -.797E-04 -.122E-03 0.403E-06
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.493E-04 -.879E-04 0.956E-04
0.319E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.287E+00 0.334E-04 0.189E-03 -.583E-04
0.183E+01 -.344E+01 -.554E+02 -.381E+00 0.444E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 -.617E-04 0.528E-05 -.131E-03
-.188E+02 0.491E+02 -.138E+02 0.216E+02 -.500E+02 0.146E+02 -.284E+01 0.908E+00 -.780E+00 -.953E-04 0.735E-04 0.517E-04
0.392E+02 0.563E+02 -.508E+01 -.412E+02 -.585E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 0.148E-04 0.138E-03 0.425E-04
-.356E+02 -.112E+02 0.612E+02 0.413E+02 0.146E+02 -.642E+02 -.566E+01 -.332E+01 0.299E+01 -.386E-04 0.274E-04 0.567E-04
0.829E+02 0.892E+00 0.622E+02 -.889E+02 0.526E+00 -.658E+02 0.602E+01 -.142E+01 0.363E+01 -.258E-04 0.412E-04 0.793E-04
0.330E+02 -.778E+02 -.369E+02 -.331E+02 0.846E+02 0.396E+02 0.632E-01 -.675E+01 -.261E+01 0.471E-04 -.409E-03 -.179E-03
0.830E+02 0.404E+01 0.469E+02 -.878E+02 -.492E+01 -.521E+02 0.486E+01 0.885E+00 0.523E+01 0.323E-03 0.459E-04 0.266E-03
0.205E+02 -.353E+02 0.668E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.617E-04 -.154E-04 -.494E-04
-.819E+02 -.509E+01 0.435E+02 0.870E+02 0.561E+01 -.449E+02 -.506E+01 -.515E+00 0.143E+01 -.426E-05 -.387E-04 -.265E-04
-.307E+02 0.100E+03 -.195E+02 0.305E+02 -.108E+03 0.175E+02 0.246E+00 0.778E+01 0.200E+01 -.215E-04 -.981E-04 0.206E-04
0.431E+02 -.212E+02 0.291E+02 -.459E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 -.121E-03 0.856E-05 -.280E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.197E+00 -.209E+01 -.496E+01 -.884E-04 -.114E-04 0.120E-03
0.472E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 -.846E-04 -.715E-04 0.413E-04
0.376E+02 0.748E+02 0.154E+02 -.390E+02 -.799E+02 -.158E+02 0.141E+01 0.518E+01 0.335E+00 -.204E-05 0.959E-04 0.100E-04
0.368E+02 -.847E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.143E+01 -.234E+01 0.459E+01 -.193E-04 -.154E-04 0.519E-04
0.589E+02 0.178E+01 -.247E+02 -.620E+02 0.433E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 0.203E-05 -.242E-04 -.478E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.134E+03 0.136E+02 -.811E+00 0.824E+01 0.979E-01 -.192E-04 0.272E-04 0.383E-04
0.166E+02 0.298E+02 0.111E+03 -.198E+02 -.307E+02 -.118E+03 0.318E+01 0.836E+00 0.759E+01 0.951E-05 0.759E-05 0.546E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.791E-04 -.118E-03 0.788E-04
-.684E+02 0.228E+01 0.334E+02 0.704E+02 -.230E+01 -.357E+02 -.196E+01 0.121E-01 0.237E+01 0.131E-03 -.115E-03 -.297E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.264E+02 0.170E+01 -.254E+01 -.255E+00 -.522E-04 0.674E-04 0.937E-04
0.239E+01 0.148E+02 -.515E+02 -.341E+01 -.169E+02 0.535E+02 0.104E+01 0.219E+01 -.193E+01 -.439E-04 -.339E-04 0.108E-03
0.259E+02 -.315E+02 0.126E+01 -.289E+02 0.315E+02 -.102E+01 0.300E+01 0.168E-01 -.228E+00 -.223E-03 0.487E-04 0.599E-04
-.228E+02 -.637E+02 0.769E+00 0.238E+02 0.665E+02 -.225E+00 -.103E+01 -.285E+01 -.522E+00 -.117E-05 0.167E-03 0.727E-04
0.208E+02 0.337E+02 0.654E+02 -.244E+02 -.390E+02 -.686E+02 0.357E+01 0.532E+01 0.323E+01 -.200E-03 -.266E-03 -.220E-03
-.890E+02 -.244E+02 0.533E+02 0.959E+02 0.250E+02 -.560E+02 -.676E+01 -.623E+00 0.266E+01 0.301E-03 0.132E-04 -.167E-03
-.777E+02 0.418E+02 -.376E+02 0.822E+02 -.470E+02 0.395E+02 -.449E+01 0.520E+01 -.196E+01 0.533E-04 -.178E-04 0.390E-04
-.668E+02 -.721E+02 0.137E+02 0.702E+02 0.775E+02 -.164E+02 -.355E+01 -.549E+01 0.277E+01 0.457E-04 0.307E-04 0.377E-04
-----------------------------------------------------------------------------------------------
-.425E+02 0.222E+02 0.919E+02 -.199E-12 0.313E-12 -.355E-13 0.425E+02 -.222E+02 -.919E+02 -.605E-02 -.354E-02 0.468E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53280 11.10161 6.32898 -0.014168 -0.007582 0.007947
10.91056 8.92122 8.52560 -0.003108 0.000158 0.001478
13.66228 10.79272 6.17172 -0.002116 0.002468 0.000427
17.72574 6.55245 4.64988 0.000310 -0.004863 -0.001904
15.80475 7.39754 6.95369 0.000808 0.000664 0.004553
15.42084 4.55680 4.02648 0.003640 -0.005050 -0.000875
9.96002 10.44010 7.99467 0.040613 0.023624 0.004871
12.18909 11.94435 6.26608 0.024067 0.021643 -0.010961
6.80328 10.11251 8.33374 0.023228 0.036797 -0.014760
5.13432 8.45414 10.18379 0.003205 -0.013675 0.016000
6.68289 7.13931 7.84446 0.007671 -0.021509 0.000400
17.58235 7.22112 6.40503 0.006668 0.039923 -0.010417
17.24763 4.77111 4.38002 -0.000545 0.019683 0.007634
19.57387 9.61958 6.91042 -0.014507 0.033665 -0.036906
19.30423 11.79599 8.97213 -0.280475 -0.112886 -0.132816
18.38896 12.31499 6.13242 0.098001 -0.038867 -0.285799
10.06084 11.64579 9.12389 -0.047080 -0.053796 0.001240
8.37385 10.00015 7.87455 -0.041516 -0.008621 0.004806
12.23817 12.83327 7.69218 -0.032996 -0.023182 -0.008231
12.20016 12.96363 4.94932 -0.068084 -0.021399 0.048664
18.44070 6.24065 7.42555 0.004041 -0.069576 -0.002717
18.26264 8.72224 6.48027 -0.010997 -0.026474 0.010429
17.70442 3.99762 5.79446 0.003356 -0.022816 0.000563
18.14107 4.03455 3.18187 -0.010996 -0.005858 -0.053607
6.21457 8.53922 8.80512 -0.005764 -0.007393 -0.004701
6.71983 7.38456 6.14013 -0.045555 -0.003434 0.003842
3.70823 9.41956 10.07773 -0.011910 -0.018411 -0.023867
19.10837 11.24149 7.31361 0.066934 0.006156 0.180839
18.72760 11.92554 4.48395 -0.277706 0.026730 0.224842
20.88376 12.19206 9.51877 0.320872 0.087948 -0.001655
10.51979 10.29291 5.57855 0.001716 -0.000916 -0.001017
9.78433 11.84406 5.99839 -0.001923 -0.000219 0.000343
10.77245 12.28858 8.92671 0.039134 0.033819 -0.011927
10.81103 8.10132 7.79828 -0.000160 -0.005531 -0.000920
10.53112 8.56002 9.49337 -0.000323 -0.002504 0.003062
11.98180 9.14181 8.64940 -0.001847 -0.000405 -0.000742
14.61580 11.34566 6.16032 -0.005095 0.000961 0.000526
13.61987 10.18076 5.25717 0.000137 0.002164 0.001123
13.69145 10.10925 7.03312 -0.000452 0.000588 0.001076
12.99464 13.41995 7.84590 0.022293 0.021193 0.002810
13.04912 13.13710 4.51705 0.059898 0.009945 -0.031019
6.63123 11.02699 9.50344 -0.001732 -0.006657 -0.004267
6.03909 10.64565 7.16764 0.000808 -0.005690 0.004069
4.74858 7.01963 10.30691 0.001602 0.007043 0.002465
5.82634 8.94167 11.41173 0.003920 0.003800 -0.006975
8.06094 6.70576 8.21883 -0.007721 0.005350 -0.002483
5.68903 6.07115 8.15063 0.001300 0.004384 -0.004018
7.51174 7.86648 5.72249 0.021998 0.011267 -0.014604
5.86474 7.60111 5.63187 0.013547 -0.003086 0.005723
3.70357 10.37186 10.43169 0.001605 0.024087 0.008519
3.02885 9.30068 9.32995 0.007768 0.000887 0.011609
17.14348 7.18800 3.96051 0.002369 0.002433 0.003946
18.78582 6.65492 4.35612 -0.004726 0.001549 0.002891
18.39538 5.29714 7.16178 0.001861 0.048871 0.012530
15.23177 8.05737 6.28507 0.002431 0.003111 -0.002182
15.76777 7.82664 7.96667 -0.000345 -0.001242 -0.003105
15.30067 6.41968 6.98844 -0.005050 -0.002813 -0.000775
15.14241 3.49426 3.95746 0.002835 -0.005138 0.000149
15.14153 5.04005 3.07655 -0.003202 -0.002404 0.000548
14.80864 5.01386 4.81854 0.001708 -0.003209 0.003851
17.78913 3.03081 5.75977 0.005210 0.019471 -0.003050
17.74280 3.95060 2.30121 0.020810 0.005285 0.040820
20.23472 9.04488 8.11966 0.006314 -0.001071 0.010747
20.52397 9.61230 5.75939 0.004845 -0.006643 0.005023
18.47715 13.03680 9.06899 0.019748 0.000400 0.008330
18.81175 10.73384 9.89555 0.022669 0.021708 0.001281
16.89839 12.30059 6.24466 -0.031417 0.002843 0.013708
18.90101 13.69074 6.39881 0.000647 0.014107 0.021741
18.22952 11.16096 4.03400 0.022656 0.009918 0.006223
19.67085 11.99983 4.12255 0.175439 -0.003164 -0.069149
21.52805 11.44719 9.78343 -0.059229 0.054926 -0.009387
21.39680 12.97379 9.10820 -0.077936 -0.093487 0.063185
-----------------------------------------------------------------------------------
total drift: -0.005112 -0.029511 0.014452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5419408920 eV
energy without entropy= -383.5935367154 energy(sigma->0) = -383.55913950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.895
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.673 0.967 0.273 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.240 0.014 3.215
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
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 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 315.503
User time (sec): 310.960
System time (sec): 4.543
Elapsed time (sec): 316.000
Maximum memory used (kb): 2897192.
Average memory used (kb): N/A
Minor page faults: 254527
Major page faults: 0
Voluntary context switches: 4620