iterations/neb0_image05_iter7_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:34:02
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.521 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.376 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 49 1.02 48 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.633- 72 1.01 71 1.01 15 1.73
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.491 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.106 0.451 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.502 0.417 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.416- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.01
72 0.708 0.663 0.606- 30 1.01
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)
0.356643090 0.540594700 0.422722140
0.369245280 0.431622590 0.569155940
0.460754180 0.525534430 0.412159380
0.585315100 0.342079000 0.309194020
0.521464070 0.383958080 0.462900030
0.508468280 0.242369950 0.267631500
0.337608170 0.507588420 0.533748970
0.411790620 0.582929570 0.418447690
0.232342960 0.491222550 0.556404040
0.176678540 0.408156520 0.679733100
0.228317740 0.342471720 0.523885750
0.580564370 0.375579830 0.426207020
0.569364520 0.253017000 0.291253480
0.646929800 0.495515120 0.459782740
0.637819670 0.604187740 0.597181570
0.607529080 0.630199170 0.407733060
0.340849830 0.567843300 0.609002630
0.284622140 0.485620610 0.525821080
0.413493900 0.627102360 0.513634420
0.412177020 0.633669800 0.330652620
0.609217720 0.326537510 0.494187910
0.603156500 0.450643760 0.431136330
0.584655980 0.214347950 0.385520170
0.599088650 0.215978800 0.211364770
0.212714310 0.412478630 0.587865510
0.229519510 0.354892570 0.410302850
0.129158530 0.456490780 0.672533600
0.631397890 0.576538950 0.486874050
0.618508040 0.611167490 0.298095610
0.690796780 0.624003840 0.633468790
0.356199540 0.500165200 0.372673710
0.331710610 0.577739510 0.400704330
0.364641630 0.600010150 0.595953210
0.365920110 0.390621250 0.520661260
0.356571800 0.413559600 0.633654220
0.404962910 0.442595430 0.577439300
0.492696160 0.552785840 0.411519710
0.459443050 0.494690550 0.351369380
0.461744000 0.491379130 0.469540140
0.438729420 0.656446050 0.523877440
0.440549770 0.642433150 0.301976730
0.226574390 0.536863070 0.634426300
0.206835260 0.517771570 0.478702490
0.163789760 0.336449060 0.687851260
0.199717320 0.432494490 0.761607300
0.274231970 0.320794670 0.548814300
0.195181520 0.289073900 0.544201680
0.255967200 0.378855720 0.382361320
0.201049030 0.365526560 0.376302170
0.128976740 0.504091390 0.696307300
0.106495710 0.450531210 0.622764400
0.565900920 0.373831580 0.263209680
0.620644760 0.347206180 0.289581220
0.607620090 0.279429880 0.476693070
0.502458020 0.416767760 0.418285950
0.520087450 0.405741870 0.530160690
0.504526010 0.335268500 0.465201430
0.499141670 0.189268840 0.262985360
0.499225040 0.266533700 0.204260030
0.488046900 0.265271530 0.320373660
0.587326550 0.166009860 0.383277490
0.585882860 0.211969780 0.152659420
0.668931990 0.466713480 0.540486980
0.678637370 0.495096980 0.383176870
0.610378690 0.666350670 0.603944260
0.621529010 0.551233020 0.659083280
0.557760730 0.629370980 0.415528140
0.624464540 0.699052950 0.426006050
0.602230170 0.572398470 0.268180910
0.650282470 0.614508540 0.273909880
0.712000960 0.586882100 0.651373800
0.707575590 0.662999380 0.606399450
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)
0.35664309 0.54059470 0.42272214
0.36924528 0.43162259 0.56915594
0.46075418 0.52553443 0.41215938
0.58531510 0.34207900 0.30919402
0.52146407 0.38395808 0.46290003
0.50846828 0.24236995 0.26763150
0.33760817 0.50758842 0.53374897
0.41179062 0.58292957 0.41844769
0.23234296 0.49122255 0.55640404
0.17667854 0.40815652 0.67973310
0.22831774 0.34247172 0.52388575
0.58056437 0.37557983 0.42620702
0.56936452 0.25301700 0.29125348
0.64692980 0.49551512 0.45978274
0.63781967 0.60418774 0.59718157
0.60752908 0.63019917 0.40773306
0.34084983 0.56784330 0.60900263
0.28462214 0.48562061 0.52582108
0.41349390 0.62710236 0.51363442
0.41217702 0.63366980 0.33065262
0.60921772 0.32653751 0.49418791
0.60315650 0.45064376 0.43113633
0.58465598 0.21434795 0.38552017
0.59908865 0.21597880 0.21136477
0.21271431 0.41247863 0.58786551
0.22951951 0.35489257 0.41030285
0.12915853 0.45649078 0.67253360
0.63139789 0.57653895 0.48687405
0.61850804 0.61116749 0.29809561
0.69079678 0.62400384 0.63346879
0.35619954 0.50016520 0.37267371
0.33171061 0.57773951 0.40070433
0.36464163 0.60001015 0.59595321
0.36592011 0.39062125 0.52066126
0.35657180 0.41355960 0.63365422
0.40496291 0.44259543 0.57743930
0.49269616 0.55278584 0.41151971
0.45944305 0.49469055 0.35136938
0.46174400 0.49137913 0.46954014
0.43872942 0.65644605 0.52387744
0.44054977 0.64243315 0.30197673
0.22657439 0.53686307 0.63442630
0.20683526 0.51777157 0.47870249
0.16378976 0.33644906 0.68785126
0.19971732 0.43249449 0.76160730
0.27423197 0.32079467 0.54881430
0.19518152 0.28907390 0.54420168
0.25596720 0.37885572 0.38236132
0.20104903 0.36552656 0.37630217
0.12897674 0.50409139 0.69630730
0.10649571 0.45053121 0.62276440
0.56590092 0.37383158 0.26320968
0.62064476 0.34720618 0.28958122
0.60762009 0.27942988 0.47669307
0.50245802 0.41676776 0.41828595
0.52008745 0.40574187 0.53016069
0.50452601 0.33526850 0.46520143
0.49914167 0.18926884 0.26298536
0.49922504 0.26653370 0.20426003
0.48804690 0.26527153 0.32037366
0.58732655 0.16600986 0.38327749
0.58588286 0.21196978 0.15265942
0.66893199 0.46671348 0.54048698
0.67863737 0.49509698 0.38317687
0.61037869 0.66635067 0.60394426
0.62152901 0.55123302 0.65908328
0.55776073 0.62937098 0.41552814
0.62446454 0.69905295 0.42600605
0.60223017 0.57239847 0.26818091
0.65028247 0.61450854 0.27390988
0.71200096 0.58688210 0.65137380
0.70757559 0.66299938 0.60639945
position of ions in cartesian coordinates (Angst):
10.69929270 10.81189400 6.34083210
11.07735840 8.63245180 8.53733910
13.82262540 10.51068860 6.18239070
17.55945300 6.84158000 4.63791030
15.64392210 7.67916160 6.94350045
15.25404840 4.84739900 4.01447250
10.12824510 10.15176840 8.00623455
12.35371860 11.65859140 6.27671535
6.97028880 9.82445100 8.34606060
5.30035620 8.16313040 10.19599650
6.84953220 6.84943440 7.85828625
17.41693110 7.51159660 6.39310530
17.08093560 5.06034000 4.36880220
19.40789400 9.91030240 6.89674110
19.13459010 12.08375480 8.95772355
18.22587240 12.60398340 6.11599590
10.22549490 11.35686600 9.13503945
8.53866420 9.71241220 7.88731620
12.40481700 12.54204720 7.70451630
12.36531060 12.67339600 4.95978930
18.27653160 6.53075020 7.41281865
18.09469500 9.01287520 6.46704495
17.53967940 4.28695900 5.78280255
17.97265950 4.31957600 3.17047155
6.38142930 8.24957260 8.81798265
6.88558530 7.09785140 6.15454275
3.87475590 9.12981560 10.08800400
18.94193670 11.53077900 7.30311075
18.55524120 12.22334980 4.47143415
20.72390340 12.48007680 9.50203185
10.68598620 10.00330400 5.59010565
9.95131830 11.55479020 6.01056495
10.93924890 12.00020300 8.93929815
10.97760330 7.81242500 7.80991890
10.69715400 8.27119200 9.50481330
12.14888730 8.85190860 8.66158950
14.78088480 11.05571680 6.17279565
13.78329150 9.89381100 5.27054070
13.85232000 9.82758260 7.04310210
13.16188260 13.12892100 7.85816160
13.21649310 12.84866300 4.52965095
6.79723170 10.73726140 9.51639450
6.20505780 10.35543140 7.18053735
4.91369280 6.72898120 10.31776890
5.99151960 8.64988980 11.42410950
8.22695910 6.41589340 8.23221450
5.85544560 5.78147800 8.16302520
7.67901600 7.57711440 5.73541980
6.03147090 7.31053120 5.64453255
3.86930220 10.08182780 10.44460950
3.19487130 9.01062420 9.34146600
16.97702760 7.47663160 3.94814520
18.61934280 6.94412360 4.34371830
18.22860270 5.58859760 7.15039605
15.07374060 8.33535520 6.27428925
15.60262350 8.11483740 7.95241035
15.13578030 6.70537000 6.97802145
14.97425010 3.78537680 3.94478040
14.97675120 5.33067400 3.06390045
14.64140700 5.30543060 4.80560490
17.61979650 3.32019720 5.74916235
17.57648580 4.23939560 2.28989130
20.06795970 9.33426960 8.10730470
20.35912110 9.90193960 5.74765305
18.31136070 13.32701340 9.05916390
18.64587030 11.02466040 9.88624920
16.73282190 12.58741960 6.23292210
18.73393620 13.98105900 6.39009075
18.06690510 11.44796940 4.02271365
19.50847410 12.29017080 4.10864820
21.36002880 11.73764200 9.77060700
21.22726770 13.25998760 9.09599175
--------------------------------------------------------------------------------------------------------
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 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2385
Maximum index for augmentation-charges 4245 (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) : 0.1619731E+04 (-0.4228384E+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 = 15067.49257314
-Hartree energ DENC = -20584.93328693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86116182
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01091560
eigenvalues EBANDS = -932.55015705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.73115877 eV
energy without entropy = 1619.72024317 energy(sigma->0) = 1619.72752024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319553E+04 (-0.1241543E+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 = 15067.49257314
-Hartree energ DENC = -20584.93328693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86116182
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04003853
eigenvalues EBANDS = -2252.13266435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.17777440 eV
energy without entropy = 300.13773587 energy(sigma->0) = 300.16442822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6585356E+03 (-0.6549948E+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 = 15067.49257314
-Hartree energ DENC = -20584.93328693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86116182
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01610699
eigenvalues EBANDS = -2910.64430058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.35779337 eV
energy without entropy = -358.37390036 energy(sigma->0) = -358.36316237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499540E+02 (-0.7471830E+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 = 15067.49257314
-Hartree energ DENC = -20584.93328693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86116182
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037298
eigenvalues EBANDS = -2985.65396781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35319461 eV
energy without entropy = -433.38356759 energy(sigma->0) = -433.36331893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1665835E+01 (-0.1663131E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2918282 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42626E+01
rms(prec ) = 0.44251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -20584.93328693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86116182
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057440
eigenvalues EBANDS = -2987.32000383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01902921 eV
energy without entropy = -435.04960361 energy(sigma->0) = -435.02922068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600744E+02 (-0.1496913E+02)
number of electron 183.9999954 magnetization
augmentation part 6.3974934 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21011.12366021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18208825
PAW double counting = 10130.18058087 -9984.69639970
entropy T*S EENTRO = 0.04149225
eigenvalues EBANDS = -2535.32996890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01158871 eV
energy without entropy = -389.05308096 energy(sigma->0) = -389.02541946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502558E+01 (-0.1251945E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1031703 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21151.45844365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40224055
PAW double counting = 15046.76989242 -14902.00810600
entropy T*S EENTRO = 0.04137100
eigenvalues EBANDS = -2398.99026360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50903054 eV
energy without entropy = -385.55040154 energy(sigma->0) = -385.52282087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432649E+01 (-0.2423679E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1989709 magnetization
Broyden mixing:
rms(total) = 0.43024E+00 rms(broyden)= 0.43017E+00
rms(prec ) = 0.44876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.2677 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21221.92848639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38337256
PAW double counting = 17277.73661215 -17133.18768826
entropy T*S EENTRO = 0.02678930
eigenvalues EBANDS = -2330.84126004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07638194 eV
energy without entropy = -384.10317124 energy(sigma->0) = -384.08531171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5449034E+00 (-0.9374638E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1697788 magnetization
Broyden mixing:
rms(total) = 0.11016E+00 rms(broyden)= 0.10999E+00
rms(prec ) = 0.12977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.3010 1.1265 0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21302.32379029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54995093
PAW double counting = 18949.73908770 -18805.49131166
entropy T*S EENTRO = 0.02033287
eigenvalues EBANDS = -2253.76002688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53147859 eV
energy without entropy = -383.55181146 energy(sigma->0) = -383.53825621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6930427E-01 (-0.1800759E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1600790 magnetization
Broyden mixing:
rms(total) = 0.82823E-01 rms(broyden)= 0.82630E-01
rms(prec ) = 0.98517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
2.2506 1.3612 1.0266 1.0266 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21320.33931875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07531779
PAW double counting = 19029.99732825 -18885.71622585
entropy T*S EENTRO = 0.04059557
eigenvalues EBANDS = -2236.25415006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46217432 eV
energy without entropy = -383.50276988 energy(sigma->0) = -383.47570617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2182441E-01 (-0.5536081E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1562646 magnetization
Broyden mixing:
rms(total) = 0.64235E-01 rms(broyden)= 0.64073E-01
rms(prec ) = 0.80358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.0349 2.0349 1.1518 1.1518 0.9251 0.4715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21332.24530424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30625308
PAW double counting = 19018.30860970 -18873.97837210
entropy T*S EENTRO = 0.03902008
eigenvalues EBANDS = -2224.60483517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44034990 eV
energy without entropy = -383.47936998 energy(sigma->0) = -383.45335660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1407910E-01 (-0.2113292E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1568416 magnetization
Broyden mixing:
rms(total) = 0.42831E-01 rms(broyden)= 0.42693E-01
rms(prec ) = 0.54517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
2.2261 2.2261 1.1937 1.1937 1.0288 0.7314 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21349.91915559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63081005
PAW double counting = 19002.64785452 -18858.25045154
entropy T*S EENTRO = 0.03497903
eigenvalues EBANDS = -2207.30458601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42627080 eV
energy without entropy = -383.46124983 energy(sigma->0) = -383.43793048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.6439230E-02 (-0.1778184E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1548920 magnetization
Broyden mixing:
rms(total) = 0.38137E-01 rms(broyden)= 0.38098E-01
rms(prec ) = 0.47340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.6041 2.6041 1.0727 1.0727 0.9711 0.9711 0.6671 0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21362.07232332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86612603
PAW double counting = 19006.10076447 -18861.68067443
entropy T*S EENTRO = 0.03642182
eigenvalues EBANDS = -2195.40442487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41983157 eV
energy without entropy = -383.45625339 energy(sigma->0) = -383.43197218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7122681E-03 (-0.4491776E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1524232 magnetization
Broyden mixing:
rms(total) = 0.41946E-01 rms(broyden)= 0.41810E-01
rms(prec ) = 0.48694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.8858 2.6669 1.0921 1.0921 1.0832 1.0832 0.9369 0.4370 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21373.48069865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03185342
PAW double counting = 18978.93199322 -18834.48567866
entropy T*S EENTRO = 0.03624768
eigenvalues EBANDS = -2184.18853959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42054384 eV
energy without entropy = -383.45679152 energy(sigma->0) = -383.43262640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1724864E-02 (-0.2362552E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1501607 magnetization
Broyden mixing:
rms(total) = 0.24620E-01 rms(broyden)= 0.24540E-01
rms(prec ) = 0.30744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
3.0057 2.5728 1.1668 1.1668 1.0102 1.0102 0.9455 0.9455 0.4022 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21381.11626976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13108176
PAW double counting = 18966.16809447 -18821.71137820
entropy T*S EENTRO = 0.04015555
eigenvalues EBANDS = -2176.66823126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42226870 eV
energy without entropy = -383.46242425 energy(sigma->0) = -383.43565389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4270092E-02 (-0.3294908E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1511058 magnetization
Broyden mixing:
rms(total) = 0.19451E-01 rms(broyden)= 0.19449E-01
rms(prec ) = 0.25279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
3.1544 2.5198 1.2548 1.2548 1.1056 1.1056 0.9961 0.9070 0.9070 0.3956
0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21384.39694734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15774445
PAW double counting = 18963.74536437 -18819.28734048
entropy T*S EENTRO = 0.04034218
eigenvalues EBANDS = -2173.41998070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42653880 eV
energy without entropy = -383.46688097 energy(sigma->0) = -383.43998619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7631547E-02 (-0.4990432E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1509960 magnetization
Broyden mixing:
rms(total) = 0.20652E-01 rms(broyden)= 0.20502E-01
rms(prec ) = 0.24145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
3.5409 2.5199 1.3844 1.3844 1.0623 1.0623 1.1062 1.1062 0.9310 0.6698
0.3977 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21388.50933270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18722538
PAW double counting = 18964.61828065 -18820.15684965
entropy T*S EENTRO = 0.03788167
eigenvalues EBANDS = -2169.34565442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43417034 eV
energy without entropy = -383.47205201 energy(sigma->0) = -383.44679757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6986949E-02 (-0.2274059E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1504036 magnetization
Broyden mixing:
rms(total) = 0.82687E-02 rms(broyden)= 0.82210E-02
rms(prec ) = 0.11193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
4.1518 2.4980 1.6629 1.6629 1.0609 1.0609 1.1220 1.1220 1.0031 0.7757
0.7757 0.3980 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21393.19825497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22326970
PAW double counting = 18957.12137688 -18812.65572532
entropy T*S EENTRO = 0.03902447
eigenvalues EBANDS = -2164.70512680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44115729 eV
energy without entropy = -383.48018176 energy(sigma->0) = -383.45416545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1080426E-01 (-0.1571257E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1498118 magnetization
Broyden mixing:
rms(total) = 0.21058E-01 rms(broyden)= 0.21003E-01
rms(prec ) = 0.24026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
4.6482 2.4839 2.2147 1.2983 1.2983 1.0176 1.0176 1.1156 1.1156 0.9417
0.8403 0.5882 0.4128 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21398.14906955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25174203
PAW double counting = 18954.06476704 -18809.59931565
entropy T*S EENTRO = 0.03782857
eigenvalues EBANDS = -2159.79219272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45196155 eV
energy without entropy = -383.48979012 energy(sigma->0) = -383.46457107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3535769E-02 (-0.7217550E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1500932 magnetization
Broyden mixing:
rms(total) = 0.64878E-02 rms(broyden)= 0.64008E-02
rms(prec ) = 0.75708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
5.0741 2.4377 2.4377 1.4181 1.4181 1.0906 1.0906 1.1270 1.1270 0.9939
0.8285 0.8285 0.5770 0.4115 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21399.92189749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25836153
PAW double counting = 18950.65369688 -18806.18869588
entropy T*S EENTRO = 0.03873487
eigenvalues EBANDS = -2158.02997596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45549732 eV
energy without entropy = -383.49423219 energy(sigma->0) = -383.46840894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5880596E-02 (-0.5108507E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1500691 magnetization
Broyden mixing:
rms(total) = 0.31376E-02 rms(broyden)= 0.30778E-02
rms(prec ) = 0.40078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
6.2819 2.7516 2.4513 1.4208 1.4208 1.3376 1.3376 1.1866 1.0502 1.0502
0.9117 0.9117 0.7019 0.6213 0.4112 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21401.35911942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25916845
PAW double counting = 18951.95545424 -18807.49030835
entropy T*S EENTRO = 0.03903153
eigenvalues EBANDS = -2156.59988311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46137792 eV
energy without entropy = -383.50040945 energy(sigma->0) = -383.47438843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4770660E-02 (-0.2857606E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1501052 magnetization
Broyden mixing:
rms(total) = 0.23720E-02 rms(broyden)= 0.23654E-02
rms(prec ) = 0.28494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
6.8543 3.0207 2.3851 1.6718 1.6718 1.2695 1.2695 1.2376 1.0531 1.0531
0.9756 0.9756 0.8942 0.7288 0.6188 0.4112 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21402.48547668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25511643
PAW double counting = 18953.37793206 -18808.91163798
entropy T*S EENTRO = 0.03886359
eigenvalues EBANDS = -2155.47522473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46614858 eV
energy without entropy = -383.50501217 energy(sigma->0) = -383.47910311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2510987E-02 (-0.1563842E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1499968 magnetization
Broyden mixing:
rms(total) = 0.14105E-02 rms(broyden)= 0.14051E-02
rms(prec ) = 0.17464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
7.3521 3.5868 2.2736 2.0540 1.4065 1.4065 1.1750 1.1750 1.1475 1.1475
1.0813 1.0813 0.9204 0.9204 0.7240 0.6170 0.4112 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21402.82324218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25105115
PAW double counting = 18954.33790394 -18809.87159293
entropy T*S EENTRO = 0.03885367
eigenvalues EBANDS = -2155.13591195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46865956 eV
energy without entropy = -383.50751323 energy(sigma->0) = -383.48161079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2079629E-02 (-0.1193083E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1499229 magnetization
Broyden mixing:
rms(total) = 0.36327E-02 rms(broyden)= 0.36206E-02
rms(prec ) = 0.41044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
7.7036 4.0252 2.3276 2.3276 1.5497 1.5497 1.1880 1.1880 1.1806 1.1806
1.0522 1.0522 0.9125 0.9125 0.7957 0.7957 0.6037 0.4112 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21402.97366636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24696641
PAW double counting = 18956.05908356 -18811.59283933
entropy T*S EENTRO = 0.03915359
eigenvalues EBANDS = -2154.98371581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47073919 eV
energy without entropy = -383.50989279 energy(sigma->0) = -383.48379039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8881684E-03 (-0.5090879E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1498539 magnetization
Broyden mixing:
rms(total) = 0.71543E-03 rms(broyden)= 0.66895E-03
rms(prec ) = 0.82360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
8.2156 4.4355 2.5139 2.5139 1.4385 1.4385 1.4362 1.4362 1.2324 1.2324
1.0470 1.0470 0.8939 0.8939 0.9749 0.8106 0.8106 0.6041 0.4112 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.02353497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24490498
PAW double counting = 18957.00115831 -18812.53467432
entropy T*S EENTRO = 0.03882733
eigenvalues EBANDS = -2154.93258743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47162736 eV
energy without entropy = -383.51045469 energy(sigma->0) = -383.48456980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4756637E-03 (-0.4469578E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1499764 magnetization
Broyden mixing:
rms(total) = 0.21070E-02 rms(broyden)= 0.21007E-02
rms(prec ) = 0.23559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
8.2279 4.4324 2.5147 2.5147 1.4902 1.4902 1.4165 1.4165 1.1820 1.1820
1.0414 1.0414 1.0501 0.8752 0.8752 0.7716 0.7716 0.4112 0.3877 0.6031
0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.02883398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24331219
PAW double counting = 18956.52479708 -18812.05801809
entropy T*S EENTRO = 0.03873348
eigenvalues EBANDS = -2154.92637244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47210302 eV
energy without entropy = -383.51083650 energy(sigma->0) = -383.48501418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3958323E-04 (-0.2644395E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1499730 magnetization
Broyden mixing:
rms(total) = 0.83481E-03 rms(broyden)= 0.83137E-03
rms(prec ) = 0.92187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
8.4468 4.9699 2.6549 2.6549 1.4672 1.4672 1.6221 1.6221 1.1343 1.1343
1.0969 0.9149 0.9149 1.0006 1.0006 0.9954 0.9954 0.8085 0.7730 0.6070
0.3877 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.03812454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24368308
PAW double counting = 18956.23660942 -18811.76997020
entropy T*S EENTRO = 0.03883383
eigenvalues EBANDS = -2154.91745293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47214261 eV
energy without entropy = -383.51097643 energy(sigma->0) = -383.48508722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1979082E-03 (-0.1235652E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1498710 magnetization
Broyden mixing:
rms(total) = 0.29312E-03 rms(broyden)= 0.28918E-03
rms(prec ) = 0.34030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
8.5665 5.1946 2.7476 2.6682 1.4825 1.4825 1.6833 1.6833 1.1053 1.1053
1.1575 1.1575 0.9937 0.9937 1.0065 0.8402 0.8402 0.8488 0.8488 0.3877
0.4112 0.7279 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.04619009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24387325
PAW double counting = 18955.76318972 -18811.29678538
entropy T*S EENTRO = 0.03886769
eigenvalues EBANDS = -2154.90957445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47234052 eV
energy without entropy = -383.51120821 energy(sigma->0) = -383.48529641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5514586E-04 (-0.2414994E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498813 magnetization
Broyden mixing:
rms(total) = 0.23382E-03 rms(broyden)= 0.23334E-03
rms(prec ) = 0.26867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
8.6580 5.4705 2.9620 2.5469 1.7975 1.7975 1.4509 1.4509 1.0424 1.0424
1.3320 1.0763 1.0763 1.0916 1.0916 0.8656 0.8656 0.9139 0.9139 0.8741
0.3877 0.4112 0.7481 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.04634657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24377695
PAW double counting = 18955.70217779 -18811.23571249
entropy T*S EENTRO = 0.03887161
eigenvalues EBANDS = -2154.90944169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47239566 eV
energy without entropy = -383.51126727 energy(sigma->0) = -383.48535287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5268011E-04 (-0.1581070E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498878 magnetization
Broyden mixing:
rms(total) = 0.16330E-03 rms(broyden)= 0.16197E-03
rms(prec ) = 0.18797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.7828 5.7064 3.2856 2.3940 2.3940 1.4532 1.4532 1.5180 1.5180 1.0869
1.0869 1.1075 1.1075 1.1342 1.1342 1.1125 0.8451 0.8451 0.8924 0.8924
0.8500 0.3877 0.4112 0.7480 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.04568411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24386367
PAW double counting = 18955.67768538 -18811.21125375
entropy T*S EENTRO = 0.03888747
eigenvalues EBANDS = -2154.91022574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47244834 eV
energy without entropy = -383.51133582 energy(sigma->0) = -383.48541083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3300880E-04 (-0.1386500E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498975 magnetization
Broyden mixing:
rms(total) = 0.96506E-04 rms(broyden)= 0.96405E-04
rms(prec ) = 0.10886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
8.7855 5.8259 3.2715 2.4852 2.4852 2.0705 1.4427 1.4427 1.3757 1.3757
1.0955 1.0955 1.0736 1.0736 1.1249 1.1249 0.8751 0.8751 0.9599 0.9599
0.8719 0.8719 0.3877 0.4112 0.7376 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.04626057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24388746
PAW double counting = 18955.66067219 -18811.19424059
entropy T*S EENTRO = 0.03887854
eigenvalues EBANDS = -2154.90969711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47248135 eV
energy without entropy = -383.51135989 energy(sigma->0) = -383.48544086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1660083E-04 (-0.5132396E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1499044 magnetization
Broyden mixing:
rms(total) = 0.13107E-03 rms(broyden)= 0.13089E-03
rms(prec ) = 0.14850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7686
8.9069 6.2297 4.1599 2.5959 2.5959 2.2073 1.4227 1.4227 1.5745 1.5745
1.1050 1.1050 1.0661 1.0661 0.3877 0.4112 1.0819 1.0819 1.1198 0.8623
0.8623 0.9127 0.9127 0.6075 0.8681 0.8681 0.7435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.04299694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24381320
PAW double counting = 18955.71020643 -18811.24375657
entropy T*S EENTRO = 0.03888436
eigenvalues EBANDS = -2154.91292717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47249795 eV
energy without entropy = -383.51138231 energy(sigma->0) = -383.48545941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9441617E-05 (-0.4441102E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1499044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.49257314
-Hartree energ DENC = -21403.04197342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24377854
PAW double counting = 18955.68701759 -18811.22055197
entropy T*S EENTRO = 0.03887429
eigenvalues EBANDS = -2154.91393116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47250739 eV
energy without entropy = -383.51138169 energy(sigma->0) = -383.48546549
--------------------------------------------------------------------------------------------------------
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 -57.6080 2 -57.5332 3 -57.9092 4 -57.7122 5 -57.5927
6 -58.0415 7 -93.1793 8 -93.4608 9 -93.2750 10 -92.9965
11 -92.9496 12 -93.2414 13 -93.6071 14 -93.3118 15 -93.0409
16 -93.1979 17 -79.4812 18 -79.9094 19 -80.4070 20 -80.1576
21 -79.5554 22 -79.9429 23 -80.5159 24 -80.2942 25 -72.1571
26 -72.3424 27 -72.4857 28 -72.1772 29 -72.6932 30 -72.3667
31 -41.7149 32 -41.6343 33 -43.5301 34 -41.3447 35 -41.2910
36 -41.3737 37 -41.7220 38 -41.7797 39 -41.7035 40 -44.7551
41 -44.5838 42 -40.0360 43 -39.9374 44 -40.0015 45 -39.9985
46 -39.9101 47 -39.9841 48 -43.0558 49 -43.0733 50 -43.1799
51 -43.1989 52 -41.8413 53 -41.7422 54 -43.6381 55 -41.4840
56 -41.4270 57 -41.4832 58 -41.8249 59 -41.8775 60 -41.8109
61 -44.8275 62 -44.7314 63 -40.0687 64 -40.0448 65 -40.1029
66 -40.0728 67 -40.1566 68 -40.1698 69 -43.3583 70 -43.3192
71 -43.1337 72 -43.1558
E-fermi : -5.3323 XC(G=0): -1.0365 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0758 2.00000
2 -24.9220 2.00000
3 -24.5122 2.00000
4 -24.4165 2.00000
5 -24.2702 2.00000
6 -24.2052 2.00000
7 -23.7413 2.00000
8 -23.6831 2.00000
9 -20.8559 2.00000
10 -20.6693 2.00000
11 -20.5546 2.00000
12 -20.4861 2.00000
13 -19.8256 2.00000
14 -19.7152 2.00000
15 -17.3488 2.00000
16 -17.2521 2.00000
17 -16.8757 2.00000
18 -16.7389 2.00000
19 -16.4485 2.00000
20 -16.3431 2.00000
21 -13.7593 2.00000
22 -13.7318 2.00000
23 -13.4739 2.00000
24 -13.3343 2.00000
25 -13.0374 2.00000
26 -12.9606 2.00000
27 -12.5467 2.00000
28 -12.4215 2.00000
29 -12.4175 2.00000
30 -12.3282 2.00000
31 -11.8372 2.00000
32 -11.7537 2.00000
33 -11.7338 2.00000
34 -11.5990 2.00000
35 -11.5483 2.00000
36 -11.4672 2.00000
37 -10.7423 2.00000
38 -10.6291 2.00000
39 -10.3319 2.00000
40 -10.2828 2.00000
41 -10.0726 2.00000
42 -10.0019 2.00000
43 -9.8947 2.00000
44 -9.8210 2.00000
45 -9.8153 2.00000
46 -9.7872 2.00000
47 -9.7266 2.00000
48 -9.6620 2.00000
49 -9.5448 2.00000
50 -9.5047 2.00000
51 -9.3906 2.00000
52 -9.3464 2.00000
53 -9.2538 2.00000
54 -9.1809 2.00000
55 -9.1616 2.00000
56 -9.1103 2.00000
57 -8.8527 2.00000
58 -8.8077 2.00000
59 -8.7697 2.00000
60 -8.6972 2.00000
61 -8.6443 2.00000
62 -8.4798 2.00000
63 -8.3338 2.00000
64 -8.2543 2.00000
65 -8.2380 2.00000
66 -8.1444 2.00000
67 -8.0415 2.00000
68 -8.0123 2.00000
69 -7.8607 2.00000
70 -7.7970 2.00000
71 -7.7503 2.00000
72 -7.5563 2.00000
73 -7.4911 2.00000
74 -7.4087 2.00000
75 -7.3266 2.00000
76 -7.2478 2.00000
77 -7.2128 2.00000
78 -7.1454 2.00000
79 -7.0790 2.00000
80 -7.0127 2.00000
81 -6.8873 2.00000
82 -6.8497 2.00000
83 -6.7315 2.00000
84 -6.6484 2.00000
85 -6.2869 2.00000
86 -6.2481 2.00000
87 -6.0480 2.00001
88 -6.0314 2.00001
89 -5.8622 2.00116
90 -5.5598 2.06828
91 -5.5180 2.03193
92 -5.4665 1.89862
93 -0.9509 -0.00000
94 -0.7187 -0.00000
95 -0.5736 -0.00000
96 -0.4635 -0.00000
97 -0.2884 -0.00000
98 -0.2758 -0.00000
99 -0.1156 -0.00000
100 -0.0379 -0.00000
101 0.0312 0.00000
102 0.1829 0.00000
103 0.2103 0.00000
104 0.2378 0.00000
105 0.2904 0.00000
106 0.3466 0.00000
107 0.4091 0.00000
108 0.4261 0.00000
109 0.4758 0.00000
110 0.4918 0.00000
111 0.5327 0.00000
112 0.5762 0.00000
113 0.6152 0.00000
114 0.6616 0.00000
115 0.7113 0.00000
116 0.7152 0.00000
117 0.7458 0.00000
118 0.7718 0.00000
119 0.8210 0.00000
120 0.8392 0.00000
121 0.8554 0.00000
122 0.8834 0.00000
123 0.9135 0.00000
124 0.9270 0.00000
125 0.9922 0.00000
126 1.0147 0.00000
127 1.0582 0.00000
128 1.0721 0.00000
129 1.0934 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 -0.001 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
-0.001 -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
7.267 -3.081 0.018 -0.194 -0.116 0.002 -0.030 -0.018
-3.081 1.332 -0.013 0.156 0.085 -0.001 0.017 0.010
0.018 -0.013 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3079.21509 5608.56685 6379.69841 1063.47958 1074.81857 -932.76611
Hartree 5151.44392 7633.24252 8618.35174 840.02034 911.39130 -888.82754
E(xc) -724.14210 -723.64112 -724.19595 0.67109 0.40056 0.01503
Local -10211.73357-15203.86685-17002.64965 -1861.21750 -1973.22145 1834.10243
n-local -63.55492 -63.71014 -66.30047 0.26609 0.56823 1.03192
augment 10.07868 9.30859 11.91682 -2.13644 -0.59013 -0.49874
Kinetic 2734.78492 2717.13341 2759.20152 -41.69391 -13.37941 -12.91503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1452361 -10.2039978 -11.2148367 -0.6107538 -0.0123305 0.1419516
in kB -1.9840716 -1.8165127 -1.9964619 -0.1087262 -0.0021951 0.0252702
external PRESSURE = -1.9323487 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
-----------------------------------------------------------------------------------------------
0.924E+02 -.169E+02 0.116E+03 -.911E+02 0.167E+02 -.113E+03 -.136E+01 0.194E+00 -.337E+01 0.136E-03 0.239E-04 0.198E-04
-.228E+02 0.127E+03 -.796E+02 0.211E+02 -.124E+03 0.789E+02 0.174E+01 -.245E+01 0.778E+00 0.148E-03 0.256E-04 0.524E-04
-.377E+02 0.387E+01 0.442E+02 0.354E+02 -.204E+01 -.437E+02 0.232E+01 -.180E+01 -.486E+00 0.504E-04 0.500E-04 0.908E-05
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0.756E+02 0.497E+02 -.663E+02 -.727E+02 -.498E+02 0.654E+02 -.294E+01 0.312E-01 0.923E+00 0.288E-04 0.975E-05 0.664E-04
0.116E+03 0.918E+02 0.740E+02 -.114E+03 -.916E+02 -.731E+02 -.293E+01 -.197E+00 -.840E+00 0.482E-04 0.556E-04 0.583E-04
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0.176E+03 -.127E+03 -.129E+02 -.179E+03 0.129E+03 0.134E+02 0.220E+01 -.204E+01 -.562E+00 0.174E-03 0.271E-03 -.102E-03
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0.114E+02 0.535E+02 0.777E+02 -.139E+02 -.515E+02 -.786E+02 0.247E+01 -.200E+01 0.928E+00 -.276E-04 0.651E-04 0.132E-03
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0.113E+03 -.187E+03 -.278E+03 -.139E+03 0.186E+03 0.306E+03 0.251E+02 0.149E+01 -.286E+02 0.267E-03 0.102E-04 -.449E-05
0.147E+03 -.374E+01 0.473E+02 -.146E+03 -.618E+01 -.583E+02 -.111E+01 0.994E+01 0.110E+02 0.307E-03 0.126E-03 -.244E-04
-.590E+01 -.254E+03 -.163E+03 -.233E+02 0.246E+03 0.180E+03 0.292E+02 0.787E+01 -.172E+02 0.125E-03 -.533E-04 0.328E-04
0.850E+02 -.235E+03 0.243E+03 -.121E+03 0.247E+03 -.250E+03 0.355E+02 -.117E+02 0.722E+01 0.121E-03 -.989E-04 0.574E-04
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0.131E+03 0.636E+02 -.546E+02 -.131E+03 -.651E+02 0.552E+02 -.260E+00 0.154E+01 -.610E+00 0.191E-03 -.461E-04 -.461E-04
0.105E+03 0.133E+03 0.161E+03 -.102E+03 -.148E+03 -.158E+03 -.236E+01 0.152E+02 -.264E+01 0.621E-04 -.100E-03 -.227E-03
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.794E+02 -.329E+00 0.961E+01 -.929E+01 -.109E-03 0.850E-04 -.542E-04
-.113E+03 -.981E+02 -.412E+02 0.113E+03 0.990E+02 0.412E+02 -.656E+00 -.860E+00 -.159E+00 0.525E-04 0.578E-04 0.583E-04
-.845E+02 -.131E+03 0.179E+03 0.767E+02 0.144E+03 -.179E+03 0.798E+01 -.137E+02 -.865E-01 -.603E-04 0.314E-04 0.143E-03
-.174E+03 -.932E+02 -.125E+03 0.164E+03 0.970E+02 0.136E+03 0.101E+02 -.382E+01 -.107E+02 -.205E-03 -.525E-04 -.924E-04
0.209E+02 0.431E+02 0.690E+02 -.210E+02 -.469E+02 -.726E+02 0.118E+00 0.384E+01 0.360E+01 0.292E-04 -.843E-05 -.185E-04
0.660E+02 -.539E+02 0.447E+02 -.696E+02 0.574E+02 -.463E+02 0.359E+01 -.353E+01 0.162E+01 0.218E-04 0.111E-04 -.274E-05
-.384E+02 -.851E+02 -.290E+02 0.442E+02 0.905E+02 0.275E+02 -.579E+01 -.538E+01 0.143E+01 0.421E-04 0.332E-05 -.288E-06
0.332E+01 0.721E+02 0.265E+02 -.381E+01 -.762E+02 -.300E+02 0.483E+00 0.404E+01 0.350E+01 0.288E-04 -.148E-04 -.390E-05
0.130E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.772E+02 0.185E+01 0.179E+01 -.474E+01 0.292E-04 -.103E-04 0.469E-04
-.520E+02 0.155E+02 -.315E+02 0.572E+02 -.145E+02 0.322E+02 -.521E+01 -.102E+01 -.653E+00 0.487E-04 0.872E-05 0.223E-04
-.496E+02 -.355E+02 0.797E+01 0.543E+02 0.381E+02 -.799E+01 -.470E+01 -.258E+01 0.234E-01 0.506E-05 0.678E-05 0.356E-05
0.262E+01 0.318E+02 0.661E+02 -.282E+01 -.347E+02 -.705E+02 0.166E+00 0.300E+01 0.442E+01 0.974E-05 0.140E-04 -.232E-05
-.579E+01 0.321E+02 -.430E+02 0.593E+01 -.354E+02 0.473E+02 -.202E+00 0.339E+01 -.425E+01 0.132E-04 0.143E-04 0.704E-05
-.719E+02 -.920E+02 -.363E+02 0.782E+02 0.971E+02 0.378E+02 -.637E+01 -.509E+01 -.151E+01 0.165E-04 -.131E-04 0.494E-05
-.719E+02 -.487E+02 0.717E+02 0.790E+02 0.503E+02 -.756E+02 -.715E+01 -.164E+01 0.386E+01 0.293E-04 -.210E-04 0.834E-05
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.310E-04 0.425E-04 0.139E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.138E-05 0.208E-04 -.296E-04
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.537E+02 0.236E+02 0.820E+00 0.299E+01 -.283E+00 0.163E-04 -.354E-04 0.114E-04
0.257E+01 -.330E+01 -.555E+02 -.112E+01 0.430E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.555E-04 0.119E-05 0.497E-04
-.180E+02 0.495E+02 -.140E+02 0.209E+02 -.504E+02 0.148E+02 -.284E+01 0.908E+00 -.781E+00 0.438E-04 -.262E-04 -.531E-05
0.399E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.629E+00 0.126E-04 -.252E-04 -.231E-04
-.346E+02 -.108E+02 0.612E+02 0.403E+02 0.141E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 0.361E-04 0.834E-05 -.337E-04
0.838E+02 0.130E+01 0.624E+02 -.898E+02 0.109E+00 -.660E+02 0.603E+01 -.140E+01 0.365E+01 -.176E-04 0.141E-05 -.350E-04
0.338E+02 -.776E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.681E-01 -.673E+01 -.262E+01 -.136E-04 0.942E-04 0.186E-04
0.838E+02 0.415E+01 0.468E+02 -.887E+02 -.504E+01 -.521E+02 0.487E+01 0.889E+00 0.524E+01 -.793E-04 0.844E-05 -.778E-04
0.186E+02 -.344E+02 0.681E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.305E+01 0.328E+01 -.111E-04 0.165E-04 0.484E-05
-.834E+02 -.462E+01 0.440E+02 0.884E+02 0.514E+01 -.454E+02 -.506E+01 -.513E+00 0.143E+01 -.112E-04 0.111E-04 0.171E-04
-.320E+02 0.102E+03 -.195E+02 0.317E+02 -.109E+03 0.175E+02 0.269E+00 0.782E+01 0.200E+01 -.717E-05 0.359E-04 0.310E-04
0.367E+02 -.149E+02 0.302E+02 -.395E+02 0.181E+02 -.335E+02 0.285E+01 -.328E+01 0.328E+01 0.831E-05 0.792E-05 0.917E-05
0.118E+02 -.818E+01 -.750E+02 -.120E+02 0.103E+02 0.800E+02 0.212E+00 -.212E+01 -.495E+01 0.601E-05 0.155E-05 0.207E-04
0.442E+02 0.627E+02 -.200E+02 -.467E+02 -.675E+02 0.202E+02 0.252E+01 0.474E+01 -.221E+00 0.965E-05 0.310E-05 0.214E-04
0.371E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.339E+00 0.992E-05 0.261E-05 0.133E-04
0.359E+02 -.722E+01 0.681E+02 -.373E+02 0.955E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 0.246E-05 0.291E-04 -.992E-05
0.577E+02 0.386E+01 -.235E+02 -.607E+02 -.164E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.255E-06 0.242E-04 0.312E-04
-.218E+02 0.127E+03 -.137E+02 0.226E+02 -.135E+03 0.136E+02 -.774E+00 0.826E+01 0.890E-01 -.517E-05 0.330E-04 0.283E-04
0.159E+02 0.302E+02 0.111E+03 -.191E+02 -.311E+02 -.119E+03 0.318E+01 0.810E+00 0.764E+01 -.338E-04 0.711E-05 -.470E-04
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.121E-04 0.128E-04 -.303E-05
-.698E+02 0.195E+01 0.335E+02 0.717E+02 -.197E+01 -.358E+02 -.198E+01 0.232E-01 0.237E+01 -.149E-04 0.143E-04 0.208E-04
0.112E+02 -.516E+02 -.265E+02 -.128E+02 0.541E+02 0.267E+02 0.168E+01 -.255E+01 -.276E+00 0.769E-05 -.272E-04 -.140E-04
0.110E+01 0.139E+02 -.521E+02 -.213E+01 -.161E+02 0.541E+02 0.102E+01 0.218E+01 -.195E+01 0.656E-06 0.135E-04 -.235E-04
0.250E+02 -.349E+02 0.137E+01 -.280E+02 0.349E+02 -.113E+01 0.298E+01 0.113E-01 -.245E+00 0.123E-04 -.714E-06 0.325E-05
-.230E+02 -.647E+02 0.631E+00 0.240E+02 0.675E+02 -.973E-01 -.102E+01 -.285E+01 -.552E+00 -.128E-04 -.301E-04 0.497E-05
0.185E+02 0.328E+02 0.659E+02 -.220E+02 -.380E+02 -.690E+02 0.347E+01 0.535E+01 0.319E+01 -.115E-04 0.667E-05 0.166E-04
-.892E+02 -.246E+02 0.531E+02 0.957E+02 0.252E+02 -.556E+02 -.659E+01 -.548E+00 0.258E+01 -.184E-04 -.231E-05 0.264E-04
-.786E+02 0.419E+02 -.382E+02 0.832E+02 -.473E+02 0.402E+02 -.453E+01 0.530E+01 -.204E+01 -.550E-04 0.161E-04 -.348E-04
-.674E+02 -.733E+02 0.138E+02 0.711E+02 0.790E+02 -.167E+02 -.359E+01 -.566E+01 0.282E+01 -.528E-04 -.476E-04 -.591E-05
-----------------------------------------------------------------------------------------------
-.426E+02 0.224E+02 0.923E+02 0.426E-12 0.000E+00 0.181E-12 0.426E+02 -.223E+02 -.923E+02 0.169E-02 0.813E-03 0.929E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69929 10.81189 6.34083 -0.000536 0.007648 -0.004177
11.07736 8.63245 8.53734 0.006493 0.000206 -0.000865
13.82263 10.51069 6.18239 0.017501 0.022530 -0.000294
17.55945 6.84158 4.63791 0.006985 0.011307 -0.004549
15.64392 7.67916 6.94350 0.016150 -0.041107 -0.019950
15.25405 4.84740 4.01447 0.004493 0.006992 0.001878
10.12825 10.15177 8.00623 -0.068436 -0.026371 -0.002653
12.35372 11.65859 6.27672 -0.040070 0.025835 -0.004989
6.97029 9.82445 8.34606 -0.062673 -0.013984 0.018274
5.30036 8.16313 10.19600 -0.000711 0.006783 -0.014801
6.84953 6.84943 7.85829 -0.008232 0.013543 0.001689
17.41693 7.51160 6.39311 0.035375 -0.074310 0.009281
17.08094 5.06034 4.36880 0.005573 -0.019682 0.001522
19.40789 9.91030 6.89674 -0.016617 -0.054946 0.033294
19.13459 12.08375 8.95772 0.153465 0.056585 0.111848
18.22587 12.60398 6.11600 -0.045790 0.025206 0.151398
10.22549 11.35687 9.13504 0.021013 0.022342 0.000891
8.53866 9.71241 7.88732 0.113205 0.017546 -0.014935
12.40482 12.54205 7.70452 -0.011333 0.013500 0.017401
12.36531 12.67340 4.95979 -0.022112 0.044004 -0.029672
18.27653 6.53075 7.41282 0.028743 0.017249 0.000936
18.09469 9.01288 6.46704 0.037781 0.059186 0.002751
17.53968 4.28696 5.78280 -0.000316 0.016420 -0.006598
17.97266 4.31958 3.17047 0.003918 0.008868 0.022731
6.38143 8.24957 8.81798 0.000688 0.003303 0.002128
6.88559 7.09785 6.15454 0.009503 0.002447 0.002166
3.87476 9.12982 10.08800 0.009650 0.008845 0.015307
18.94194 11.53078 7.30311 -0.032696 -0.001844 -0.099713
18.55524 12.22335 4.47143 0.153700 -0.138164 -0.206771
20.72390 12.48008 9.50203 -0.318521 -0.056768 0.017678
10.68599 10.00330 5.59011 0.003889 0.002266 0.002028
9.95132 11.55479 6.01056 -0.014300 -0.003583 0.000194
10.93925 12.00020 8.93930 -0.017005 -0.014802 0.004345
10.97760 7.81243 7.80992 -0.000904 -0.002021 0.001451
10.69715 8.27119 9.50481 -0.000091 -0.001830 0.002260
12.14889 8.85191 8.66159 -0.004403 -0.002340 -0.000882
14.78088 11.05572 6.17280 -0.023099 0.025550 0.001652
13.78329 9.89381 5.27054 -0.035652 0.033470 -0.003453
13.85232 9.82758 7.04310 -0.062244 0.071209 0.000254
13.16188 13.12892 7.85816 0.001801 0.007540 0.001006
13.21649 12.84866 4.52965 -0.001577 0.005179 0.003305
6.79723 10.73726 9.51639 -0.001009 0.002079 -0.000979
6.20506 10.35543 7.18054 -0.003749 0.003718 -0.004906
4.91369 6.72898 10.31777 0.002203 -0.000685 0.005004
5.99152 8.64989 11.42411 0.004168 0.004382 0.006196
8.22696 6.41589 8.23221 0.005738 -0.004308 -0.002856
5.85545 5.78148 8.16303 -0.000463 -0.003552 0.000655
7.67902 7.57711 5.73542 -0.003754 -0.000076 -0.000592
6.03147 7.31053 5.64453 -0.008328 0.004979 -0.004207
3.86930 10.08183 10.44461 0.001402 -0.006293 -0.005841
3.19487 9.01062 9.34147 -0.001887 -0.000822 -0.002225
16.97703 7.47663 3.94815 0.001957 -0.001095 0.001615
18.61934 6.94412 4.34372 -0.003445 -0.001223 0.000440
18.22860 5.58860 7.15040 0.003748 -0.021262 -0.003721
15.07374 8.33536 6.27429 0.053027 -0.066228 -0.025590
15.60262 8.11484 7.95241 0.010357 -0.007247 0.037143
15.13578 6.70537 6.97802 0.010380 -0.076060 0.019448
14.97425 3.78538 3.94478 0.004711 -0.007292 0.002803
14.97675 5.33067 3.06390 -0.003692 -0.003319 0.001801
14.64141 5.30543 4.80560 0.000513 -0.004782 0.004095
17.61980 3.32020 5.74916 0.007393 -0.005949 -0.003524
17.57649 4.23940 2.28989 -0.005043 -0.001423 -0.016091
20.06796 9.33427 8.10730 -0.005758 0.006611 -0.018403
20.35912 9.90194 5.74765 0.001297 0.003665 -0.015840
18.31136 13.32701 9.05916 -0.001988 -0.012816 -0.017584
18.64587 11.02466 9.88625 -0.002172 -0.000592 -0.026251
16.73282 12.58742 6.23292 0.007586 0.003166 -0.007028
18.73394 13.98106 6.39009 -0.002239 -0.011343 -0.018054
18.06691 11.44797 4.02271 0.034138 0.091633 0.046635
19.50847 12.29017 4.10865 -0.156124 -0.002425 0.064714
21.36003 11.73764 9.77061 0.103384 -0.097653 0.033519
21.22727 13.25999 9.09599 0.105043 0.132404 -0.063741
-----------------------------------------------------------------------------------
total drift: 0.007370 0.052603 -0.005167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4725073935 eV
energy without entropy= -383.5113816876 energy(sigma->0) = -383.48546549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.505 0.017 2.194
3 0.673 1.507 0.017 2.197
4 0.672 1.491 0.013 2.176
5 0.673 1.510 0.017 2.201
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.962 0.319 1.954
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.961 0.336 1.964
13 0.672 0.958 0.317 1.947
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.964 2.232 0.014 3.209
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 308.028
User time (sec): 303.026
System time (sec): 5.002
Elapsed time (sec): 308.104
Maximum memory used (kb): 2888348.
Average memory used (kb): N/A
Minor page faults: 260539
Major page faults: 0
Voluntary context switches: 3972