iterations/neb0_image05_iter18_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:32:58
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- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 37 1.10 38 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 0.522 0.383 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 0.507 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 0.375 0.426- 22 1.65 21 1.65 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 0.495 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 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 0.330- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.385- 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- 51 1.02 50 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 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 0.634- 72 1.02 71 1.02 15 1.72
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 0.413 0.634- 2 1.10
36 0.405 0.442 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 0.461 0.492 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 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 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 0.503 0.416 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 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356629310 0.540551000 0.422729720
0.369277040 0.431530330 0.569164780
0.460659070 0.525925040 0.412039170
0.585310190 0.342176220 0.309163920
0.521630390 0.383422010 0.463051040
0.508450880 0.242454650 0.267651670
0.337593070 0.507484990 0.533784930
0.411641960 0.583199290 0.418332900
0.232327700 0.491104570 0.556413650
0.176714510 0.408094870 0.679744970
0.228345100 0.342404670 0.523888690
0.580743980 0.375426840 0.426264950
0.569343200 0.253097240 0.291237240
0.646882400 0.495485450 0.459823280
0.637864530 0.604302120 0.597305300
0.607448200 0.630231480 0.407889170
0.340885010 0.567742730 0.609006380
0.284681140 0.485583070 0.525796670
0.413460220 0.627127020 0.513803660
0.412049050 0.633947640 0.330389000
0.609427010 0.326518200 0.494244690
0.603115850 0.450756250 0.431101810
0.584638440 0.214456200 0.385494290
0.599059670 0.216086790 0.211357160
0.212746830 0.412390600 0.587883580
0.229534020 0.354868670 0.410306680
0.129202690 0.456421400 0.672571630
0.631343460 0.576576290 0.486771760
0.618545960 0.610958150 0.298287880
0.690747050 0.624165120 0.633743080
0.356259020 0.500104980 0.372696200
0.331652690 0.577608650 0.400703890
0.364676640 0.599920800 0.595944210
0.365950650 0.390511020 0.520689630
0.356612630 0.413452980 0.633674460
0.404989520 0.442494900 0.577433080
0.492634050 0.552976450 0.411564540
0.459240410 0.494966310 0.351384310
0.461348320 0.492036770 0.469589040
0.438756440 0.656413700 0.523877150
0.440576510 0.642405400 0.302028740
0.226599830 0.536787810 0.634421060
0.206850170 0.517707080 0.478646710
0.163840480 0.336376760 0.687906870
0.199775100 0.432443820 0.761635150
0.274272420 0.320690730 0.548778800
0.195214840 0.288980030 0.544207220
0.256002420 0.378782040 0.382333310
0.201064810 0.365472890 0.376291990
0.129022800 0.504037940 0.696291300
0.106545180 0.450440600 0.622814710
0.565874680 0.373930880 0.263220690
0.620617650 0.347289800 0.289551970
0.607625080 0.279454810 0.476707120
0.502833750 0.416065890 0.417947670
0.520126550 0.405644090 0.530243330
0.504602280 0.334716400 0.465434160
0.499147060 0.189328080 0.263023250
0.499167820 0.266587460 0.204279570
0.488022000 0.265307840 0.320427880
0.587342810 0.166134620 0.383237640
0.585867260 0.212059680 0.152661990
0.668899800 0.466823040 0.540423690
0.678593050 0.495187920 0.383095340
0.610355850 0.666314700 0.603762030
0.621496840 0.551320140 0.658780660
0.557684810 0.629513880 0.415446720
0.624417700 0.699122790 0.425825580
0.602169940 0.572586810 0.268111480
0.650194950 0.614579220 0.273910630
0.712020820 0.586902900 0.651400380
0.707588400 0.663154830 0.606438490
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)
0.35662931 0.54055100 0.42272972
0.36927704 0.43153033 0.56916478
0.46065907 0.52592504 0.41203917
0.58531019 0.34217622 0.30916392
0.52163039 0.38342201 0.46305104
0.50845088 0.24245465 0.26765167
0.33759307 0.50748499 0.53378493
0.41164196 0.58319929 0.41833290
0.23232770 0.49110457 0.55641365
0.17671451 0.40809487 0.67974497
0.22834510 0.34240467 0.52388869
0.58074398 0.37542684 0.42626495
0.56934320 0.25309724 0.29123724
0.64688240 0.49548545 0.45982328
0.63786453 0.60430212 0.59730530
0.60744820 0.63023148 0.40788917
0.34088501 0.56774273 0.60900638
0.28468114 0.48558307 0.52579667
0.41346022 0.62712702 0.51380366
0.41204905 0.63394764 0.33038900
0.60942701 0.32651820 0.49424469
0.60311585 0.45075625 0.43110181
0.58463844 0.21445620 0.38549429
0.59905967 0.21608679 0.21135716
0.21274683 0.41239060 0.58788358
0.22953402 0.35486867 0.41030668
0.12920269 0.45642140 0.67257163
0.63134346 0.57657629 0.48677176
0.61854596 0.61095815 0.29828788
0.69074705 0.62416512 0.63374308
0.35625902 0.50010498 0.37269620
0.33165269 0.57760865 0.40070389
0.36467664 0.59992080 0.59594421
0.36595065 0.39051102 0.52068963
0.35661263 0.41345298 0.63367446
0.40498952 0.44249490 0.57743308
0.49263405 0.55297645 0.41156454
0.45924041 0.49496631 0.35138431
0.46134832 0.49203677 0.46958904
0.43875644 0.65641370 0.52387715
0.44057651 0.64240540 0.30202874
0.22659983 0.53678781 0.63442106
0.20685017 0.51770708 0.47864671
0.16384048 0.33637676 0.68790687
0.19977510 0.43244382 0.76163515
0.27427242 0.32069073 0.54877880
0.19521484 0.28898003 0.54420722
0.25600242 0.37878204 0.38233331
0.20106481 0.36547289 0.37629199
0.12902280 0.50403794 0.69629130
0.10654518 0.45044060 0.62281471
0.56587468 0.37393088 0.26322069
0.62061765 0.34728980 0.28955197
0.60762508 0.27945481 0.47670712
0.50283375 0.41606589 0.41794767
0.52012655 0.40564409 0.53024333
0.50460228 0.33471640 0.46543416
0.49914706 0.18932808 0.26302325
0.49916782 0.26658746 0.20427957
0.48802200 0.26530784 0.32042788
0.58734281 0.16613462 0.38323764
0.58586726 0.21205968 0.15266199
0.66889980 0.46682304 0.54042369
0.67859305 0.49518792 0.38309534
0.61035585 0.66631470 0.60376203
0.62149684 0.55132014 0.65878066
0.55768481 0.62951388 0.41544672
0.62441770 0.69912279 0.42582558
0.60216994 0.57258681 0.26811148
0.65019495 0.61457922 0.27391063
0.71202082 0.58690290 0.65140038
0.70758840 0.66315483 0.60643849
position of ions in cartesian coordinates (Angst):
10.69887930 10.81102000 6.34094580
11.07831120 8.63060660 8.53747170
13.81977210 10.51850080 6.18058755
17.55930570 6.84352440 4.63745880
15.64891170 7.66844020 6.94576560
15.25352640 4.84909300 4.01477505
10.12779210 10.14969980 8.00677395
12.34925880 11.66398580 6.27499350
6.96983100 9.82209140 8.34620475
5.30143530 8.16189740 10.19617455
6.85035300 6.84809340 7.85833035
17.42231940 7.50853680 6.39397425
17.08029600 5.06194480 4.36855860
19.40647200 9.90970900 6.89734920
19.13593590 12.08604240 8.95957950
18.22344600 12.60462960 6.11833755
10.22655030 11.35485460 9.13509570
8.54043420 9.71166140 7.88695005
12.40380660 12.54254040 7.70705490
12.36147150 12.67895280 4.95583500
18.28281030 6.53036400 7.41367035
18.09347550 9.01512500 6.46652715
17.53915320 4.28912400 5.78241435
17.97179010 4.32173580 3.17035740
6.38240490 8.24781200 8.81825370
6.88602060 7.09737340 6.15460020
3.87608070 9.12842800 10.08857445
18.94030380 11.53152580 7.30157640
18.55637880 12.21916300 4.47431820
20.72241150 12.48330240 9.50614620
10.68777060 10.00209960 5.59044300
9.94958070 11.55217300 6.01055835
10.94029920 11.99841600 8.93916315
10.97851950 7.81022040 7.81034445
10.69837890 8.26905960 9.50511690
12.14968560 8.84989800 8.66149620
14.77902150 11.05952900 6.17346810
13.77721230 9.89932620 5.27076465
13.84044960 9.84073540 7.04383560
13.16269320 13.12827400 7.85815725
13.21729530 12.84810800 4.53043110
6.79799490 10.73575620 9.51631590
6.20550510 10.35414160 7.17970065
4.91521440 6.72753520 10.31860305
5.99325300 8.64887640 11.42452725
8.22817260 6.41381460 8.23168200
5.85644520 5.77960060 8.16310830
7.68007260 7.57564080 5.73499965
6.03194430 7.30945780 5.64437985
3.87068400 10.08075880 10.44436950
3.19635540 9.00881200 9.34222065
16.97624040 7.47861760 3.94831035
18.61852950 6.94579600 4.34327955
18.22875240 5.58909620 7.15060680
15.08501250 8.32131780 6.26921505
15.60379650 8.11288180 7.95364995
15.13806840 6.69432800 6.98151240
14.97441180 3.78656160 3.94534875
14.97503460 5.33174920 3.06419355
14.64066000 5.30615680 4.80641820
17.62028430 3.32269240 5.74856460
17.57601780 4.24119360 2.28992985
20.06699400 9.33646080 8.10635535
20.35779150 9.90375840 5.74643010
18.31067550 13.32629400 9.05643045
18.64490520 11.02640280 9.88170990
16.73054430 12.59027760 6.23170080
18.73253100 13.98245580 6.38738370
18.06509820 11.45173620 4.02167220
19.50584850 12.29158440 4.10865945
21.36062460 11.73805800 9.77100570
21.22765200 13.26309660 9.09657735
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2382
Maximum index for augmentation-charges 4243 (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) : 0.1619625E+04 (-0.4228415E+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 = 15064.99991876
-Hartree energ DENC = -20582.48480625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00850165
eigenvalues EBANDS = -932.60410436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.62513663 eV
energy without entropy = 1619.61663498 energy(sigma->0) = 1619.62230274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319560E+04 (-0.1241512E+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 = 15064.99991876
-Hartree energ DENC = -20582.48480625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04021512
eigenvalues EBANDS = -2252.19561560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.06533884 eV
energy without entropy = 300.02512373 energy(sigma->0) = 300.05193381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584768E+03 (-0.6549608E+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 = 15064.99991876
-Hartree energ DENC = -20582.48480625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01609741
eigenvalues EBANDS = -2910.64831252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.41147578 eV
energy without entropy = -358.42757319 energy(sigma->0) = -358.41684158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7495140E+02 (-0.7467457E+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 = 15064.99991876
-Hartree energ DENC = -20582.48480625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03014641
eigenvalues EBANDS = -2985.61376326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36287752 eV
energy without entropy = -433.39302393 energy(sigma->0) = -433.37292632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1663764E+01 (-0.1661067E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2907527 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -20582.48480625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85567463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033965
eigenvalues EBANDS = -2987.27772081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02664183 eV
energy without entropy = -435.05698148 energy(sigma->0) = -435.03675505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600597E+02 (-0.1496879E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3961646 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21008.68580940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17611911
PAW double counting = 10129.83695368 -9984.35124282
entropy T*S EENTRO = 0.04348175
eigenvalues EBANDS = -2535.28180042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02067376 eV
energy without entropy = -389.06415551 energy(sigma->0) = -389.03516767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502612E+01 (-0.1254462E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1021311 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21149.08916424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39530422
PAW double counting = 15045.67162746 -14900.90756402
entropy T*S EENTRO = 0.04518432
eigenvalues EBANDS = -2398.87507347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51806137 eV
energy without entropy = -385.56324569 energy(sigma->0) = -385.53312281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1421495E+01 (-0.2779617E+00)
number of electron 183.9999954 magnetization
augmentation part 6.1979926 magnetization
Broyden mixing:
rms(total) = 0.43462E+00 rms(broyden)= 0.43453E+00
rms(prec ) = 0.45328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.2400 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21219.39927948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36910681
PAW double counting = 17270.62984869 -17126.07721864
entropy T*S EENTRO = 0.02657121
eigenvalues EBANDS = -2330.88721980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09656684 eV
energy without entropy = -384.12313806 energy(sigma->0) = -384.10542391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5529733E+00 (-0.9178229E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1704536 magnetization
Broyden mixing:
rms(total) = 0.11382E+00 rms(broyden)= 0.11364E+00
rms(prec ) = 0.13378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.3034 1.1163 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21298.25598686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45600888
PAW double counting = 18913.63937363 -18769.38216078
entropy T*S EENTRO = 0.02322254
eigenvalues EBANDS = -2255.26567529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54359352 eV
energy without entropy = -383.56681606 energy(sigma->0) = -383.55133437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7074608E-01 (-0.2457547E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1591795 magnetization
Broyden mixing:
rms(total) = 0.87510E-01 rms(broyden)= 0.87284E-01
rms(prec ) = 0.10323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.2565 1.3345 1.0171 1.0171 0.5736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21317.80024069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07122306
PAW double counting = 19033.25287020 -18888.97095291
entropy T*S EENTRO = 0.04163998
eigenvalues EBANDS = -2236.30901145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47284744 eV
energy without entropy = -383.51448742 energy(sigma->0) = -383.48672743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2452699E-01 (-0.4140052E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1558191 magnetization
Broyden mixing:
rms(total) = 0.61605E-01 rms(broyden)= 0.61464E-01
rms(prec ) = 0.77323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.0066 2.0066 1.1528 1.1528 0.9232 0.4899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21329.03854424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28658125
PAW double counting = 19021.12489097 -18876.79606746
entropy T*S EENTRO = 0.04149507
eigenvalues EBANDS = -2225.30830039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44832044 eV
energy without entropy = -383.48981551 energy(sigma->0) = -383.46215213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1521835E-01 (-0.1459311E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1563434 magnetization
Broyden mixing:
rms(total) = 0.45626E-01 rms(broyden)= 0.45489E-01
rms(prec ) = 0.57359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.2399 2.2399 1.1909 1.1909 1.0573 0.7076 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21347.58599389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62379420
PAW double counting = 19003.07194132 -18858.67215826
entropy T*S EENTRO = 0.03911554
eigenvalues EBANDS = -2207.15142536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43310209 eV
energy without entropy = -383.47221763 energy(sigma->0) = -383.44614061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8120656E-02 (-0.1949187E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1544234 magnetization
Broyden mixing:
rms(total) = 0.46063E-01 rms(broyden)= 0.46009E-01
rms(prec ) = 0.55304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.6095 2.6095 1.0792 1.0792 0.9191 0.9191 0.6082 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21360.58737141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87648749
PAW double counting = 19006.81219606 -18862.38720241
entropy T*S EENTRO = 0.04204513
eigenvalues EBANDS = -2194.42276064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42498144 eV
energy without entropy = -383.46702656 energy(sigma->0) = -383.43899648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2632795E-04 (-0.7119665E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1519167 magnetization
Broyden mixing:
rms(total) = 0.57427E-01 rms(broyden)= 0.57221E-01
rms(prec ) = 0.65022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
2.7472 2.7472 1.0745 1.0745 1.0833 1.0833 0.9007 0.4587 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21371.05780286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02733347
PAW double counting = 18981.36575112 -18836.91665371
entropy T*S EENTRO = 0.04204848
eigenvalues EBANDS = -2184.12730863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42500776 eV
energy without entropy = -383.46705625 energy(sigma->0) = -383.43902393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7141563E-03 (-0.3654011E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1491421 magnetization
Broyden mixing:
rms(total) = 0.27754E-01 rms(broyden)= 0.27513E-01
rms(prec ) = 0.32917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
3.1103 2.5828 1.1107 1.1107 0.9835 0.9835 0.8742 0.8742 0.4785 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21377.98016715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11173276
PAW double counting = 18967.07993375 -18822.62219575
entropy T*S EENTRO = 0.03928214
eigenvalues EBANDS = -2177.29593203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42572192 eV
energy without entropy = -383.46500406 energy(sigma->0) = -383.43881597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6667223E-02 (-0.5016312E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1501533 magnetization
Broyden mixing:
rms(total) = 0.13752E-01 rms(broyden)= 0.13633E-01
rms(prec ) = 0.18797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
3.2081 2.5006 1.1085 1.1085 1.1295 1.1295 0.9613 0.9613 0.6267 0.5030
0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21382.52295261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15543944
PAW double counting = 18958.69239387 -18814.22980698
entropy T*S EENTRO = 0.04054960
eigenvalues EBANDS = -2172.80963681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43238914 eV
energy without entropy = -383.47293874 energy(sigma->0) = -383.44590568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7343288E-02 (-0.1607257E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1498932 magnetization
Broyden mixing:
rms(total) = 0.86368E-02 rms(broyden)= 0.86266E-02
rms(prec ) = 0.13416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
4.0573 2.4977 1.9247 0.9822 0.9822 1.2534 1.0891 1.0891 0.9509 0.5353
0.5353 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21386.09144066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18863032
PAW double counting = 18961.27857758 -18816.81669723
entropy T*S EENTRO = 0.03970671
eigenvalues EBANDS = -2169.28013351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43973243 eV
energy without entropy = -383.47943914 energy(sigma->0) = -383.45296800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1376122E-01 (-0.3774729E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1498043 magnetization
Broyden mixing:
rms(total) = 0.11185E-01 rms(broyden)= 0.11162E-01
rms(prec ) = 0.13269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
4.7127 2.5245 2.2267 1.0277 1.0277 1.0945 1.0945 1.1775 1.0128 0.6835
0.6835 0.5059 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21394.56199546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24294443
PAW double counting = 18949.17991622 -18804.71200467
entropy T*S EENTRO = 0.03943094
eigenvalues EBANDS = -2160.88340946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45349365 eV
energy without entropy = -383.49292459 energy(sigma->0) = -383.46663730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6080017E-02 (-0.1521139E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1493600 magnetization
Broyden mixing:
rms(total) = 0.86228E-02 rms(broyden)= 0.86189E-02
rms(prec ) = 0.99796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
5.0815 2.4773 2.3130 1.1071 1.1071 1.2533 1.0786 1.0786 0.9398 0.9398
0.6543 0.6543 0.5053 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21397.41870985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25984853
PAW double counting = 18947.09732709 -18802.62992478
entropy T*S EENTRO = 0.03955339
eigenvalues EBANDS = -2158.04929241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45957366 eV
energy without entropy = -383.49912706 energy(sigma->0) = -383.47275813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6392938E-02 (-0.4982932E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1492416 magnetization
Broyden mixing:
rms(total) = 0.60991E-02 rms(broyden)= 0.60833E-02
rms(prec ) = 0.69475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
5.7752 2.6352 2.6352 1.5381 1.5381 0.9482 0.9482 1.0947 1.0947 0.9605
0.8304 0.8304 0.5857 0.5111 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21398.80646194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25748551
PAW double counting = 18949.66614454 -18805.19850807
entropy T*S EENTRO = 0.03982492
eigenvalues EBANDS = -2156.66607593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46596660 eV
energy without entropy = -383.50579152 energy(sigma->0) = -383.47924158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6122614E-02 (-0.4564040E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1493228 magnetization
Broyden mixing:
rms(total) = 0.39050E-02 rms(broyden)= 0.38923E-02
rms(prec ) = 0.45604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
6.7367 2.9178 2.4014 1.5502 1.5502 0.9990 0.9990 1.1544 1.0652 1.0652
0.9034 0.9034 0.8097 0.6067 0.5091 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.10090958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25426858
PAW double counting = 18954.37208271 -18809.90445534
entropy T*S EENTRO = 0.03986692
eigenvalues EBANDS = -2155.37456687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47208922 eV
energy without entropy = -383.51195614 energy(sigma->0) = -383.48537819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2713836E-02 (-0.2307558E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1493559 magnetization
Broyden mixing:
rms(total) = 0.22402E-02 rms(broyden)= 0.22227E-02
rms(prec ) = 0.26049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
6.9291 3.1567 2.4530 1.6559 1.6559 1.1461 1.1461 0.9844 0.9844 0.9812
0.9812 1.0217 0.8646 0.8646 0.6137 0.5087 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.55295624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24939368
PAW double counting = 18954.42297027 -18809.95433147
entropy T*S EENTRO = 0.03961710
eigenvalues EBANDS = -2154.92112075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47480305 eV
energy without entropy = -383.51442015 energy(sigma->0) = -383.48800875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2132453E-02 (-0.7986126E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1492746 magnetization
Broyden mixing:
rms(total) = 0.16268E-02 rms(broyden)= 0.16259E-02
rms(prec ) = 0.18818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
7.5574 3.6520 2.2799 2.0859 1.5335 1.5335 1.2404 1.2404 0.9966 0.9966
1.0438 1.0438 0.8303 0.8303 0.7849 0.6109 0.5089 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.73372686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24682717
PAW double counting = 18956.19490999 -18811.72642621
entropy T*S EENTRO = 0.03963071
eigenvalues EBANDS = -2154.73977467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47693551 eV
energy without entropy = -383.51656621 energy(sigma->0) = -383.49014574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1807143E-02 (-0.9526707E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1492763 magnetization
Broyden mixing:
rms(total) = 0.14631E-02 rms(broyden)= 0.14629E-02
rms(prec ) = 0.16230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
7.9145 4.2134 2.4281 2.4281 1.5136 1.5136 0.9907 0.9907 1.1664 1.1664
0.9921 0.9921 1.0577 0.9060 0.9060 0.8308 0.6111 0.5088 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.80082846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24152335
PAW double counting = 18956.55346773 -18812.08464793
entropy T*S EENTRO = 0.03962342
eigenvalues EBANDS = -2154.66950512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47874265 eV
energy without entropy = -383.51836607 energy(sigma->0) = -383.49195046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5625896E-03 (-0.3115488E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1492617 magnetization
Broyden mixing:
rms(total) = 0.74276E-03 rms(broyden)= 0.73972E-03
rms(prec ) = 0.84769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
8.1997 4.4943 2.5147 2.5147 1.7034 1.7034 1.3327 1.3327 0.9816 0.9816
1.0836 1.0836 0.8656 0.8656 0.9652 0.9481 0.8174 0.6118 0.5088 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.83531975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24035323
PAW double counting = 18956.16490536 -18811.69608745
entropy T*S EENTRO = 0.03967118
eigenvalues EBANDS = -2154.63445218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47930524 eV
energy without entropy = -383.51897642 energy(sigma->0) = -383.49252897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3690885E-03 (-0.1841441E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1492408 magnetization
Broyden mixing:
rms(total) = 0.31019E-03 rms(broyden)= 0.30655E-03
rms(prec ) = 0.37450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
8.2066 4.7735 2.5220 2.5220 1.8467 1.8467 1.3899 1.3899 0.9840 0.9840
1.0343 1.0343 1.0052 1.0052 0.9058 0.9058 0.7934 0.7934 0.6119 0.5088
0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.84891022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23984240
PAW double counting = 18955.35225418 -18810.88348030
entropy T*S EENTRO = 0.03964533
eigenvalues EBANDS = -2154.62065006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47967433 eV
energy without entropy = -383.51931965 energy(sigma->0) = -383.49288944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1414896E-03 (-0.4297846E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1492280 magnetization
Broyden mixing:
rms(total) = 0.36543E-03 rms(broyden)= 0.36489E-03
rms(prec ) = 0.41326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
8.4715 4.9278 2.5904 2.5904 1.9538 1.9538 1.2724 1.2724 1.2849 1.2849
0.9799 0.9799 1.0487 1.0487 0.8590 0.8590 0.9681 0.8283 0.8283 0.6117
0.5088 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.85988900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24011159
PAW double counting = 18955.17089851 -18810.70225448
entropy T*S EENTRO = 0.03963645
eigenvalues EBANDS = -2154.60994325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47981582 eV
energy without entropy = -383.51945227 energy(sigma->0) = -383.49302797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8761475E-04 (-0.2653663E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1492282 magnetization
Broyden mixing:
rms(total) = 0.21305E-03 rms(broyden)= 0.21286E-03
rms(prec ) = 0.24572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
8.7356 5.5210 3.0923 2.4516 2.0370 2.0370 1.4925 1.4925 0.9828 0.9828
1.1527 1.1527 1.1900 1.1900 0.8987 0.8987 0.9110 0.9110 0.8245 0.8245
0.6117 0.5088 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.86553269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24015822
PAW double counting = 18955.16467941 -18810.69605620
entropy T*S EENTRO = 0.03964344
eigenvalues EBANDS = -2154.60441998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47990343 eV
energy without entropy = -383.51954688 energy(sigma->0) = -383.49311791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6594991E-04 (-0.2926742E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1492292 magnetization
Broyden mixing:
rms(total) = 0.10847E-03 rms(broyden)= 0.10815E-03
rms(prec ) = 0.13010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7521
8.8087 5.6356 3.2152 2.3982 2.1398 2.1398 1.5349 1.5349 1.2782 1.2782
0.9848 0.9848 0.2957 1.1928 1.1928 0.5088 0.6117 0.9614 0.9614 0.8850
0.8850 0.9928 0.8154 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.86197338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24015996
PAW double counting = 18955.20636075 -18810.73770859
entropy T*S EENTRO = 0.03964368
eigenvalues EBANDS = -2154.60807617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47996938 eV
energy without entropy = -383.51961307 energy(sigma->0) = -383.49318394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2201087E-04 (-0.8251395E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1492316 magnetization
Broyden mixing:
rms(total) = 0.87170E-04 rms(broyden)= 0.87110E-04
rms(prec ) = 0.10438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
8.8578 5.8017 3.3843 2.3603 1.9970 1.9970 1.5727 1.5727 1.6493 1.3110
1.3110 0.9840 0.9840 0.2957 0.5088 1.1302 1.0600 1.0600 0.6117 0.8957
0.8957 0.9048 0.9048 0.8443 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.86004737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24013355
PAW double counting = 18955.15216764 -18810.68349188
entropy T*S EENTRO = 0.03964481
eigenvalues EBANDS = -2154.61002250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47999139 eV
energy without entropy = -383.51963620 energy(sigma->0) = -383.49320633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1835403E-04 (-0.6668683E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1492318 magnetization
Broyden mixing:
rms(total) = 0.11085E-03 rms(broyden)= 0.11060E-03
rms(prec ) = 0.12541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
8.9031 6.0705 3.8290 2.5296 2.1885 2.1885 1.8840 1.3209 1.3209 1.3567
1.3567 0.9844 0.9844 1.2523 1.2523 0.2957 0.5088 0.6117 0.9993 0.9993
0.8960 0.8960 0.9004 0.9004 0.8180 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.85571860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24008901
PAW double counting = 18955.19660992 -18810.72792335
entropy T*S EENTRO = 0.03963577
eigenvalues EBANDS = -2154.61432686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48000975 eV
energy without entropy = -383.51964552 energy(sigma->0) = -383.49322167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1071997E-04 (-0.4184001E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1492296 magnetization
Broyden mixing:
rms(total) = 0.44805E-04 rms(broyden)= 0.44361E-04
rms(prec ) = 0.50689E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
8.9192 6.3796 4.0697 2.4511 2.4511 2.2324 2.2324 1.4741 1.4741 1.3561
1.3561 0.9843 0.9843 0.2957 1.2013 1.2013 1.0390 1.0390 1.0281 1.0281
0.5088 0.8780 0.8780 0.6117 0.8164 0.8115 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.85467680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24009379
PAW double counting = 18955.22544421 -18810.75676438
entropy T*S EENTRO = 0.03964011
eigenvalues EBANDS = -2154.61538175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48002047 eV
energy without entropy = -383.51966058 energy(sigma->0) = -383.49323384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5304393E-05 (-0.2446376E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1492296 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.99991876
-Hartree energ DENC = -21400.85413100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24010752
PAW double counting = 18955.22225656 -18810.75358967
entropy T*S EENTRO = 0.03963608
eigenvalues EBANDS = -2154.61592962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48002577 eV
energy without entropy = -383.51966185 energy(sigma->0) = -383.49323780
--------------------------------------------------------------------------------------------------------
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 -57.6064 2 -57.5303 3 -57.8924 4 -57.7099 5 -57.5883
6 -58.0413 7 -93.1742 8 -93.4555 9 -93.2889 10 -93.0069
11 -92.9612 12 -93.2384 13 -93.6069 14 -93.2964 15 -93.0383
16 -93.1747 17 -79.4755 18 -79.9144 19 -80.4021 20 -80.1497
21 -79.5639 22 -79.9378 23 -80.5198 24 -80.2956 25 -72.1719
26 -72.3543 27 -72.4963 28 -72.1558 29 -72.6518 30 -72.3899
31 -41.7136 32 -41.6361 33 -43.5218 34 -41.3409 35 -41.2876
36 -41.3713 37 -41.7174 38 -41.7675 39 -41.7014 40 -44.7457
41 -44.5645 42 -40.0452 43 -39.9458 44 -40.0097 45 -40.0035
46 -39.9169 47 -39.9925 48 -43.0641 49 -43.0845 50 -43.1897
51 -43.2107 52 -41.8408 53 -41.7456 54 -43.6508 55 -41.4772
56 -41.3963 57 -41.4655 58 -41.8224 59 -41.8769 60 -41.8094
61 -44.8336 62 -44.7362 63 -40.0770 64 -40.0161 65 -40.1095
66 -40.0849 67 -40.1449 68 -40.1507 69 -43.3527 70 -43.3068
71 -43.1275 72 -43.1503
E-fermi : -5.3449 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0815 2.00000
2 -24.9106 2.00000
3 -24.5169 2.00000
4 -24.4067 2.00000
5 -24.2733 2.00000
6 -24.2061 2.00000
7 -23.7488 2.00000
8 -23.6805 2.00000
9 -20.8313 2.00000
10 -20.6819 2.00000
11 -20.5567 2.00000
12 -20.4965 2.00000
13 -19.8034 2.00000
14 -19.7317 2.00000
15 -17.3465 2.00000
16 -17.2468 2.00000
17 -16.8665 2.00000
18 -16.7349 2.00000
19 -16.4402 2.00000
20 -16.3398 2.00000
21 -13.7513 2.00000
22 -13.7308 2.00000
23 -13.4706 2.00000
24 -13.3205 2.00000
25 -13.0250 2.00000
26 -12.9723 2.00000
27 -12.5507 2.00000
28 -12.4169 2.00000
29 -12.4006 2.00000
30 -12.3318 2.00000
31 -11.8334 2.00000
32 -11.7578 2.00000
33 -11.7234 2.00000
34 -11.6086 2.00000
35 -11.5461 2.00000
36 -11.4783 2.00000
37 -10.7337 2.00000
38 -10.6364 2.00000
39 -10.3322 2.00000
40 -10.2690 2.00000
41 -10.0661 2.00000
42 -9.9969 2.00000
43 -9.8926 2.00000
44 -9.8228 2.00000
45 -9.8103 2.00000
46 -9.7944 2.00000
47 -9.7241 2.00000
48 -9.6525 2.00000
49 -9.5384 2.00000
50 -9.5055 2.00000
51 -9.3892 2.00000
52 -9.3485 2.00000
53 -9.2500 2.00000
54 -9.1822 2.00000
55 -9.1610 2.00000
56 -9.1107 2.00000
57 -8.8522 2.00000
58 -8.8115 2.00000
59 -8.7597 2.00000
60 -8.6932 2.00000
61 -8.6442 2.00000
62 -8.4826 2.00000
63 -8.3295 2.00000
64 -8.2588 2.00000
65 -8.2312 2.00000
66 -8.1469 2.00000
67 -8.0403 2.00000
68 -8.0115 2.00000
69 -7.8630 2.00000
70 -7.7880 2.00000
71 -7.7401 2.00000
72 -7.5635 2.00000
73 -7.4926 2.00000
74 -7.4133 2.00000
75 -7.3358 2.00000
76 -7.2546 2.00000
77 -7.2087 2.00000
78 -7.1490 2.00000
79 -7.0744 2.00000
80 -7.0179 2.00000
81 -6.8815 2.00000
82 -6.8443 2.00000
83 -6.7307 2.00000
84 -6.6439 2.00000
85 -6.2709 2.00000
86 -6.2586 2.00000
87 -6.0434 2.00001
88 -6.0286 2.00001
89 -5.8251 2.00357
90 -5.5706 2.06766
91 -5.5296 2.03054
92 -5.4790 1.89820
93 -0.9464 -0.00000
94 -0.7169 -0.00000
95 -0.5630 -0.00000
96 -0.4688 -0.00000
97 -0.2925 -0.00000
98 -0.2771 -0.00000
99 -0.1150 -0.00000
100 -0.0367 -0.00000
101 0.0367 0.00000
102 0.1877 0.00000
103 0.2135 0.00000
104 0.2401 0.00000
105 0.2908 0.00000
106 0.3489 0.00000
107 0.4097 0.00000
108 0.4265 0.00000
109 0.4773 0.00000
110 0.4932 0.00000
111 0.5312 0.00000
112 0.5764 0.00000
113 0.6138 0.00000
114 0.6641 0.00000
115 0.7101 0.00000
116 0.7161 0.00000
117 0.7462 0.00000
118 0.7738 0.00000
119 0.8217 0.00000
120 0.8411 0.00000
121 0.8548 0.00000
122 0.8833 0.00000
123 0.9147 0.00000
124 0.9275 0.00000
125 0.9933 0.00000
126 1.0173 0.00000
127 1.0593 0.00000
128 1.0709 0.00000
129 1.0912 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 0.011 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 -18.665 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.003 -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 3074.42242 5607.68798 6382.87715 1067.89858 1073.38550 -929.85201
Hartree 5145.48925 7634.08105 8621.27683 842.94691 910.13124 -887.24948
E(xc) -724.14147 -723.65060 -724.18588 0.67805 0.40769 0.01208
Local -10200.60350-15204.28173-17008.74502 -1868.36541 -1970.38421 1829.71919
n-local -63.45480 -63.67259 -66.36840 0.33936 0.44095 1.12034
augment 10.05268 9.31930 11.90613 -2.14415 -0.58743 -0.50891
Kinetic 2734.53534 2717.52322 2759.05891 -42.00619 -13.45295 -12.99841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9373270 -10.2306182 -11.4175439 -0.6528522 -0.0592094 0.2427966
in kB -1.9470597 -1.8212516 -2.0325478 -0.1162205 -0.0105404 0.0432226
external PRESSURE = -1.9336197 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.167E+02 0.116E+03 -.909E+02 0.165E+02 -.113E+03 -.136E+01 0.220E+00 -.340E+01 0.167E-03 0.682E-04 -.302E-04
-.229E+02 0.127E+03 -.795E+02 0.212E+02 -.124E+03 0.788E+02 0.173E+01 -.246E+01 0.783E+00 0.208E-03 0.161E-04 0.711E-04
-.385E+02 0.397E+01 0.446E+02 0.362E+02 -.211E+01 -.442E+02 0.225E+01 -.184E+01 -.440E+00 0.110E-03 0.575E-04 -.410E-05
-.676E+02 -.684E+01 0.124E+03 0.665E+02 0.534E+01 -.121E+03 0.115E+01 0.149E+01 -.327E+01 0.261E-04 0.641E-04 0.612E-04
0.761E+02 0.500E+02 -.673E+02 -.732E+02 -.501E+02 0.665E+02 -.297E+01 0.104E+00 0.882E+00 0.789E-04 0.413E-04 0.548E-04
0.117E+03 0.917E+02 0.740E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.216E+00 -.837E+00 0.392E-04 0.439E-04 0.404E-04
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0.176E+03 -.127E+03 -.127E+02 -.178E+03 0.129E+03 0.133E+02 0.230E+01 -.202E+01 -.612E+00 0.113E-03 0.374E-03 -.787E-04
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0.115E+02 0.535E+02 0.778E+02 -.140E+02 -.515E+02 -.787E+02 0.246E+01 -.198E+01 0.930E+00 0.817E-04 -.457E-04 -.618E-04
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0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.186E+03 0.306E+03 0.251E+02 0.148E+01 -.286E+02 0.297E-03 0.620E-04 0.212E-04
0.148E+03 -.365E+01 0.473E+02 -.147E+03 -.624E+01 -.583E+02 -.999E+00 0.988E+01 0.110E+02 0.406E-03 0.278E-03 -.287E-04
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0.855E+02 -.236E+03 0.242E+03 -.121E+03 0.248E+03 -.250E+03 0.355E+02 -.119E+02 0.746E+01 0.937E-04 -.302E-04 0.193E-04
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-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 0.142E-03 -.439E-05 0.155E-03
0.131E+03 0.637E+02 -.546E+02 -.130E+03 -.653E+02 0.552E+02 -.265E+00 0.156E+01 -.632E+00 0.234E-03 -.169E-05 0.157E-04
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.148E+03 -.158E+03 -.235E+01 0.152E+02 -.266E+01 0.560E-04 -.994E-04 -.200E-03
0.210E+03 -.305E+02 -.702E+02 -.209E+03 0.209E+02 0.795E+02 -.318E+00 0.960E+01 -.932E+01 -.208E-03 0.139E-03 -.389E-04
-.113E+03 -.981E+02 -.417E+02 0.114E+03 0.989E+02 0.418E+02 -.637E+00 -.818E+00 -.106E+00 0.179E-03 0.159E-03 0.127E-03
-.849E+02 -.130E+03 0.179E+03 0.772E+02 0.144E+03 -.178E+03 0.778E+01 -.133E+02 -.359E+00 -.297E-04 0.549E-04 0.149E-03
-.174E+03 -.934E+02 -.125E+03 0.164E+03 0.973E+02 0.136E+03 0.101E+02 -.390E+01 -.109E+02 -.207E-03 0.888E-07 0.531E-05
0.208E+02 0.432E+02 0.690E+02 -.209E+02 -.470E+02 -.726E+02 0.107E+00 0.384E+01 0.360E+01 0.414E-04 0.164E-04 -.118E-04
0.661E+02 -.538E+02 0.447E+02 -.697E+02 0.573E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.470E-04 0.942E-05 -.520E-05
-.384E+02 -.850E+02 -.290E+02 0.442E+02 0.904E+02 0.276E+02 -.579E+01 -.538E+01 0.143E+01 0.646E-04 0.231E-04 -.675E-05
0.329E+01 0.721E+02 0.264E+02 -.377E+01 -.762E+02 -.299E+02 0.483E+00 0.404E+01 0.350E+01 0.508E-04 -.388E-05 0.929E-05
0.129E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.771E+02 0.184E+01 0.179E+01 -.474E+01 0.544E-04 -.443E-05 0.323E-04
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0.261E+01 0.320E+02 0.660E+02 -.281E+01 -.349E+02 -.704E+02 0.184E+00 0.302E+01 0.441E+01 0.230E-04 0.137E-04 -.102E-04
-.585E+01 0.322E+02 -.432E+02 0.597E+01 -.356E+02 0.475E+02 -.156E+00 0.338E+01 -.428E+01 0.275E-04 0.136E-04 0.978E-05
-.720E+02 -.918E+02 -.361E+02 0.784E+02 0.969E+02 0.376E+02 -.638E+01 -.507E+01 -.148E+01 0.146E-04 -.160E-04 0.944E-07
-.721E+02 -.481E+02 0.712E+02 0.792E+02 0.497E+02 -.750E+02 -.716E+01 -.159E+01 0.380E+01 -.302E-04 -.247E-04 0.368E-04
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.308E+00 -.192E+01 -.241E+01 0.352E-04 0.688E-04 0.177E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.339E-05 0.536E-04 -.384E-04
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 -.301E-05 -.568E-04 0.297E-04
0.256E+01 -.330E+01 -.555E+02 -.112E+01 0.429E+01 0.580E+02 -.144E+01 -.990E+00 -.255E+01 0.541E-04 0.551E-05 0.750E-04
-.180E+02 0.495E+02 -.140E+02 0.208E+02 -.505E+02 0.148E+02 -.284E+01 0.909E+00 -.779E+00 0.716E-04 -.422E-04 0.889E-05
0.398E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.572E+01 0.205E+01 0.225E+01 -.628E+00 -.328E-05 -.564E-04 -.136E-04
-.346E+02 -.107E+02 0.612E+02 0.403E+02 0.140E+02 -.642E+02 -.565E+01 -.329E+01 0.299E+01 0.410E-05 -.157E-04 -.258E-04
0.838E+02 0.133E+01 0.624E+02 -.898E+02 0.737E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.213E-04 -.109E-04 -.207E-04
0.338E+02 -.777E+02 -.370E+02 -.339E+02 0.844E+02 0.396E+02 0.680E-01 -.673E+01 -.261E+01 -.278E-04 0.110E-03 0.254E-04
0.838E+02 0.419E+01 0.468E+02 -.887E+02 -.508E+01 -.521E+02 0.487E+01 0.892E+00 0.524E+01 -.101E-03 0.130E-04 -.793E-04
0.186E+02 -.345E+02 0.680E+02 -.214E+02 0.375E+02 -.713E+02 0.273E+01 -.305E+01 0.328E+01 -.733E-06 0.291E-04 0.144E-05
-.834E+02 -.465E+01 0.440E+02 0.885E+02 0.516E+01 -.455E+02 -.507E+01 -.513E+00 0.144E+01 0.682E-05 0.165E-04 0.139E-04
-.315E+02 0.102E+03 -.195E+02 0.312E+02 -.109E+03 0.175E+02 0.320E+00 0.783E+01 0.201E+01 -.172E-05 -.296E-04 0.554E-05
0.369E+02 -.152E+02 0.305E+02 -.397E+02 0.184E+02 -.339E+02 0.283E+01 -.327E+01 0.332E+01 0.150E-04 0.222E-04 0.689E-06
0.120E+02 -.847E+01 -.747E+02 -.122E+02 0.106E+02 0.796E+02 0.227E+00 -.215E+01 -.490E+01 0.174E-04 0.139E-04 0.264E-04
0.443E+02 0.626E+02 -.202E+02 -.467E+02 -.673E+02 0.204E+02 0.252E+01 0.472E+01 -.224E+00 0.129E-04 -.319E-05 0.202E-04
0.370E+02 0.762E+02 0.160E+02 -.384E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 0.276E-04 0.525E-04 0.147E-04
0.359E+02 -.720E+01 0.681E+02 -.374E+02 0.953E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 0.183E-04 0.170E-05 0.381E-04
0.577E+02 0.390E+01 -.235E+02 -.608E+02 -.168E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.352E-04 -.376E-05 -.159E-04
-.219E+02 0.127E+03 -.136E+02 0.227E+02 -.135E+03 0.135E+02 -.784E+00 0.826E+01 0.914E-01 0.786E-05 -.153E-05 0.161E-04
0.159E+02 0.303E+02 0.111E+03 -.191E+02 -.311E+02 -.119E+03 0.318E+01 0.814E+00 0.765E+01 0.665E-04 0.157E-04 0.134E-03
-.572E+02 0.214E+02 -.399E+02 0.585E+02 -.226E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.669E-05 0.463E-04 -.153E-05
-.697E+02 0.190E+01 0.335E+02 0.717E+02 -.192E+01 -.358E+02 -.197E+01 0.144E-01 0.236E+01 -.185E-04 0.322E-04 0.265E-04
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.542E+02 0.267E+02 0.169E+01 -.255E+01 -.265E+00 0.590E-04 -.451E-04 -.165E-04
0.118E+01 0.139E+02 -.521E+02 -.223E+01 -.162E+02 0.541E+02 0.104E+01 0.220E+01 -.195E+01 0.473E-04 0.475E-04 -.376E-04
0.250E+02 -.350E+02 0.144E+01 -.280E+02 0.350E+02 -.120E+01 0.298E+01 0.650E-02 -.236E+00 0.452E-04 -.147E-05 0.249E-05
-.230E+02 -.647E+02 0.726E+00 0.240E+02 0.675E+02 -.196E+00 -.102E+01 -.285E+01 -.538E+00 -.290E-05 -.512E-04 0.113E-04
0.189E+02 0.326E+02 0.663E+02 -.225E+02 -.379E+02 -.695E+02 0.353E+01 0.536E+01 0.326E+01 0.354E-04 0.724E-04 0.562E-04
-.892E+02 -.250E+02 0.534E+02 0.958E+02 0.256E+02 -.560E+02 -.662E+01 -.590E+00 0.262E+01 -.882E-04 -.489E-05 0.601E-04
-.785E+02 0.419E+02 -.378E+02 0.830E+02 -.472E+02 0.398E+02 -.450E+01 0.527E+01 -.199E+01 -.158E-03 0.138E-03 -.758E-04
-.673E+02 -.730E+02 0.139E+02 0.710E+02 0.787E+02 -.168E+02 -.357E+01 -.561E+01 0.282E+01 -.134E-03 -.169E-03 0.581E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.219E+02 0.928E+02 0.256E-12 -.341E-12 0.426E-13 0.428E+02 -.218E+02 -.928E+02 0.344E-02 0.197E-02 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69888 10.81102 6.34095 -0.006501 0.009854 -0.002383
11.07831 8.63061 8.53747 -0.005786 -0.003929 -0.000948
13.81977 10.51850 6.18059 -0.026220 0.028752 -0.019538
17.55931 6.84352 4.63746 0.007933 -0.011826 -0.000939
15.64891 7.66844 6.94577 0.008516 -0.028707 0.048097
15.25353 4.84909 4.01478 -0.005163 -0.005012 0.001738
10.12779 10.14970 8.00677 -0.000172 -0.004049 -0.009692
12.34926 11.66399 6.27499 -0.003428 0.035121 -0.010278
6.96983 9.82209 8.34620 -0.002427 0.012850 -0.004472
5.30144 8.16190 10.19617 0.003608 0.002849 0.005902
6.85035 6.84809 7.85833 -0.001058 -0.001274 -0.001837
17.42232 7.50854 6.39397 -0.010007 -0.011220 0.018163
17.08030 5.06194 4.36856 0.005077 0.000062 -0.003489
19.40647 9.90971 6.89735 0.005293 0.028580 -0.026554
19.13594 12.08604 8.95958 0.098088 0.023162 -0.018090
18.22345 12.60463 6.11834 -0.017661 0.018521 0.060743
10.22655 11.35485 9.13510 0.022396 0.031086 0.006353
8.54043 9.71166 7.88695 -0.000534 -0.000305 -0.001277
12.40381 12.54254 7.70705 -0.011147 0.025468 -0.016312
12.36147 12.67895 4.95583 0.002046 0.028427 0.001754
18.28281 6.53036 7.41367 0.056700 0.018297 0.001181
18.09348 9.01512 6.46653 -0.008238 -0.030548 0.003658
17.53915 4.28912 5.78241 0.000175 0.022476 0.000483
17.97179 4.32174 3.17036 0.014033 0.003648 0.027005
6.38240 8.24781 8.81825 -0.001408 -0.002538 0.000733
6.88602 7.09737 6.15460 0.017510 0.006052 0.004002
3.87608 9.12843 10.08857 0.010557 0.013635 0.017421
18.94030 11.53153 7.30158 0.005145 -0.003340 0.020666
18.55638 12.21916 4.47432 0.109689 -0.032499 -0.105263
20.72241 12.48330 9.50615 -0.165878 -0.051385 0.013116
10.68777 10.00210 5.59044 0.004312 0.007265 0.001026
9.94958 11.55217 6.01056 -0.028618 -0.003518 -0.003212
10.94030 11.99842 8.93916 -0.021376 -0.020484 0.005744
10.97852 7.81022 7.81034 -0.000840 0.000194 0.001675
10.69838 8.26906 9.50512 0.001108 0.000599 -0.000642
12.14969 8.84990 8.66150 0.000809 0.000939 -0.000734
14.77902 11.05953 6.17347 -0.000497 0.040485 -0.005244
13.77721 9.89933 5.27076 -0.020375 0.024848 -0.004734
13.84045 9.84074 7.04384 -0.036391 0.015671 0.031562
13.16269 13.12827 7.85816 -0.010769 0.001779 0.002996
13.21730 12.84811 4.53043 -0.038014 0.004798 0.013955
6.79799 10.73576 9.51632 -0.002645 -0.002177 -0.004238
6.20551 10.35414 7.17970 0.001403 -0.003463 0.005143
4.91521 6.72754 10.31860 0.001790 0.002420 0.003442
5.99325 8.64888 11.42453 0.000050 0.001767 -0.002734
8.22817 6.41381 8.23168 -0.001589 0.000166 -0.004259
5.85645 5.77960 8.16311 0.001538 0.001244 -0.000839
7.68007 7.57564 5.73500 -0.012280 -0.004236 0.002518
6.03194 7.30946 5.64438 -0.008617 0.006327 -0.005773
3.87068 10.08076 10.44437 0.001975 -0.006805 -0.005113
3.19636 9.00881 9.34222 -0.009349 -0.001408 -0.008418
16.97624 7.47862 3.94831 0.003070 0.003423 0.011559
18.61853 6.94580 4.34328 0.016213 -0.001345 -0.015291
18.22875 5.58910 7.15061 0.015833 -0.051073 0.000312
15.08501 8.32132 6.26922 0.005206 -0.033658 -0.032628
15.60380 8.11288 7.95365 0.009205 -0.050613 -0.041830
15.13807 6.69433 6.98151 0.046566 -0.028820 0.024309
14.97441 3.78656 3.94535 0.006666 0.000371 0.002436
14.97503 5.33175 3.06419 -0.002020 -0.002307 0.003855
14.64066 5.30616 4.80642 0.003285 -0.003718 0.001077
17.62028 3.32269 5.74856 0.008403 -0.018017 -0.002008
17.57602 4.24119 2.28993 -0.010296 -0.002726 -0.028051
20.06699 9.33646 8.10636 0.006987 -0.010397 0.011802
20.35779 9.90376 5.74643 -0.007671 -0.005387 0.006527
18.31068 13.32629 9.05643 -0.010256 0.014931 -0.005056
18.64491 11.02640 9.88171 -0.009380 -0.028723 0.013941
16.73054 12.59028 6.23170 -0.000137 0.001316 -0.000115
18.73253 13.98246 6.38738 -0.004520 -0.012344 -0.007528
18.06510 11.45174 4.02167 -0.015992 0.006030 -0.000163
19.50585 12.29158 4.10866 -0.084148 -0.002035 0.041662
21.36062 11.73806 9.77101 0.042643 -0.025675 0.008962
21.22765 13.26310 9.09658 0.057582 0.062147 -0.025833
-----------------------------------------------------------------------------------
total drift: 0.011706 0.041487 0.000989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4800257717 eV
energy without entropy= -383.5196618481 energy(sigma->0) = -383.49323780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.673 1.508 0.017 2.198
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.964
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.240 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 306.206
User time (sec): 302.023
System time (sec): 4.183
Elapsed time (sec): 306.354
Maximum memory used (kb): 2843552.
Average memory used (kb): N/A
Minor page faults: 243721
Major page faults: 0
Voluntary context switches: 3349