./neb0_image00_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:00:24
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 0.347 0.565 0.421- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.360 0.456 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.452 0.549 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.595 0.318 0.311- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.531 0.360 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.518 0.218 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.328 0.532 0.532- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.403 0.607 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.223 0.515 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.167 0.432 0.678- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.219 0.367 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.352 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.579 0.229 0.293- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.656 0.471 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.647 0.580 0.599- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.617 0.606 0.409- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.332 0.592 0.608- 33 0.98 7 1.65
18 0.275 0.510 0.524- 9 1.64 7 1.65
19 0.404 0.651 0.512- 40 0.97 8 1.68
20 0.403 0.658 0.329- 41 0.97 8 1.66
21 0.618 0.302 0.496- 54 0.98 12 1.66
22 0.612 0.427 0.433- 14 1.65 12 1.65
23 0.594 0.190 0.387- 61 0.97 13 1.68
24 0.608 0.192 0.213- 62 0.97 13 1.67
25 0.203 0.437 0.587- 9 1.75 10 1.75 11 1.76
26 0.220 0.379 0.409- 48 1.02 49 1.02 11 1.72
27 0.120 0.481 0.671- 50 1.02 51 1.02 10 1.73
28 0.641 0.552 0.488- 14 1.74 15 1.75 16 1.76
29 0.628 0.587 0.299- 69 1.02 70 1.02 16 1.72
30 0.700 0.600 0.635- 72 1.02 71 1.02 15 1.73
31 0.347 0.524 0.371- 1 1.10
32 0.322 0.602 0.399- 1 1.11
33 0.355 0.624 0.595- 17 0.98
34 0.357 0.415 0.519- 2 1.10
35 0.347 0.438 0.632- 2 1.10
36 0.396 0.467 0.576- 2 1.10
37 0.484 0.577 0.410- 3 1.10
38 0.450 0.519 0.350- 3 1.10
39 0.453 0.515 0.468- 3 1.10
40 0.430 0.681 0.523- 19 0.97
41 0.431 0.667 0.301- 20 0.97
42 0.217 0.561 0.633- 9 1.49
43 0.198 0.542 0.477- 9 1.49
44 0.155 0.361 0.686- 10 1.49
45 0.190 0.457 0.760- 10 1.49
46 0.265 0.345 0.547- 11 1.49
47 0.186 0.313 0.543- 11 1.49
48 0.247 0.403 0.381- 26 1.02
49 0.192 0.390 0.375- 26 1.02
50 0.120 0.528 0.695- 27 1.02
51 0.097 0.475 0.621- 27 1.02
52 0.575 0.350 0.265- 4 1.10
53 0.630 0.323 0.291- 4 1.10
54 0.617 0.255 0.478- 21 0.98
55 0.511 0.393 0.420- 5 1.10
56 0.529 0.382 0.532- 5 1.10
57 0.514 0.311 0.467- 5 1.10
58 0.508 0.165 0.264- 6 1.10
59 0.508 0.242 0.206- 6 1.10
60 0.497 0.241 0.322- 6 1.10
61 0.597 0.142 0.385- 23 0.97
62 0.595 0.188 0.154- 24 0.97
63 0.678 0.443 0.542- 14 1.49
64 0.688 0.471 0.385- 14 1.49
65 0.620 0.642 0.605- 15 1.49
66 0.631 0.527 0.661- 15 1.49
67 0.567 0.605 0.417- 16 1.50
68 0.634 0.675 0.427- 16 1.49
69 0.611 0.548 0.270- 29 1.02
70 0.659 0.590 0.275- 29 1.02
71 0.721 0.563 0.653- 30 1.02
72 0.717 0.639 0.608- 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)
0.347423890 0.564717170 0.421353900
0.360021320 0.455749210 0.567804260
0.451736460 0.549234100 0.410893080
0.594537500 0.317941150 0.310511230
0.530504990 0.360210040 0.464125990
0.517684320 0.218250550 0.268962420
0.328387410 0.531714620 0.532409910
0.402665570 0.606834140 0.417168800
0.223137150 0.515340520 0.555082710
0.167450300 0.432263850 0.678360440
0.219091700 0.366607580 0.522580930
0.589761210 0.351510670 0.427492490
0.578586580 0.228854750 0.292601880
0.656138280 0.471395200 0.461168660
0.646890770 0.580022070 0.598544830
0.616758780 0.606130250 0.408759140
0.331626600 0.591986810 0.607675700
0.275466370 0.509725990 0.524474630
0.404263100 0.651256090 0.512264880
0.402986070 0.657722590 0.329382140
0.618387300 0.302437570 0.495518730
0.612409060 0.426546450 0.432518110
0.593868380 0.190223710 0.386874130
0.608304550 0.191858780 0.212713500
0.203486590 0.436619310 0.586515820
0.220309920 0.378973740 0.408963700
0.119943870 0.480599130 0.671178940
0.640645070 0.552476180 0.488248360
0.627747910 0.587088370 0.299185030
0.699916050 0.599837920 0.634704530
0.346975700 0.524284540 0.371320320
0.322491580 0.601889770 0.399355100
0.355413750 0.624119450 0.594619290
0.356700710 0.414751190 0.519306160
0.347346820 0.437692400 0.632308150
0.395733520 0.466726510 0.576097680
0.483516800 0.576882890 0.410118320
0.450310390 0.518644050 0.349921470
0.452700950 0.515072540 0.468324010
0.429520920 0.680560650 0.522551790
0.431328210 0.666532170 0.300611140
0.217347950 0.560984260 0.633097690
0.197611620 0.541882930 0.477386470
0.154558580 0.360568560 0.686493280
0.190485980 0.456602820 0.760261090
0.265017060 0.344918900 0.547489850
0.185957230 0.313189740 0.542854640
0.246743070 0.402975430 0.381024300
0.191834710 0.389639350 0.374956970
0.119745760 0.528185140 0.694960900
0.097270240 0.474664290 0.621415370
0.575122090 0.349709680 0.264568880
0.629864930 0.323087330 0.290921670
0.616836240 0.255297470 0.478035570
0.511389800 0.393186090 0.419569700
0.529290690 0.381690210 0.531643490
0.513718330 0.311301350 0.466508780
0.508347560 0.165147670 0.264305640
0.508454030 0.242433630 0.205585980
0.497261910 0.241179930 0.321689330
0.596524760 0.141877150 0.384627290
0.595095410 0.187847410 0.153993420
0.678144670 0.442580340 0.541813760
0.687871490 0.470966020 0.384525080
0.619620040 0.642283070 0.605352410
0.630765360 0.527110640 0.660579950
0.567022780 0.605215590 0.416942840
0.633687610 0.674905990 0.427466870
0.611493850 0.548340480 0.269667910
0.659430280 0.590396680 0.275373400
0.721281540 0.562682350 0.652760710
0.716859980 0.638991180 0.607640740
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)
0.34742389 0.56471717 0.42135390
0.36002132 0.45574921 0.56780426
0.45173646 0.54923410 0.41089308
0.59453750 0.31794115 0.31051123
0.53050499 0.36021004 0.46412599
0.51768432 0.21825055 0.26896242
0.32838741 0.53171462 0.53240991
0.40266557 0.60683414 0.41716880
0.22313715 0.51534052 0.55508271
0.16745030 0.43226385 0.67836044
0.21909170 0.36660758 0.52258093
0.58976121 0.35151067 0.42749249
0.57858658 0.22885475 0.29260188
0.65613828 0.47139520 0.46116866
0.64689077 0.58002207 0.59854483
0.61675878 0.60613025 0.40875914
0.33162660 0.59198681 0.60767570
0.27546637 0.50972599 0.52447463
0.40426310 0.65125609 0.51226488
0.40298607 0.65772259 0.32938214
0.61838730 0.30243757 0.49551873
0.61240906 0.42654645 0.43251811
0.59386838 0.19022371 0.38687413
0.60830455 0.19185878 0.21271350
0.20348659 0.43661931 0.58651582
0.22030992 0.37897374 0.40896370
0.11994387 0.48059913 0.67117894
0.64064507 0.55247618 0.48824836
0.62774791 0.58708837 0.29918503
0.69991605 0.59983792 0.63470453
0.34697570 0.52428454 0.37132032
0.32249158 0.60188977 0.39935510
0.35541375 0.62411945 0.59461929
0.35670071 0.41475119 0.51930616
0.34734682 0.43769240 0.63230815
0.39573352 0.46672651 0.57609768
0.48351680 0.57688289 0.41011832
0.45031039 0.51864405 0.34992147
0.45270095 0.51507254 0.46832401
0.42952092 0.68056065 0.52255179
0.43132821 0.66653217 0.30061114
0.21734795 0.56098426 0.63309769
0.19761162 0.54188293 0.47738647
0.15455858 0.36056856 0.68649328
0.19048598 0.45660282 0.76026109
0.26501706 0.34491890 0.54748985
0.18595723 0.31318974 0.54285464
0.24674307 0.40297543 0.38102430
0.19183471 0.38963935 0.37495697
0.11974576 0.52818514 0.69496090
0.09727024 0.47466429 0.62141537
0.57512209 0.34970968 0.26456888
0.62986493 0.32308733 0.29092167
0.61683624 0.25529747 0.47803557
0.51138980 0.39318609 0.41956970
0.52929069 0.38169021 0.53164349
0.51371833 0.31130135 0.46650878
0.50834756 0.16514767 0.26430564
0.50845403 0.24243363 0.20558598
0.49726191 0.24117993 0.32168933
0.59652476 0.14187715 0.38462729
0.59509541 0.18784741 0.15399342
0.67814467 0.44258034 0.54181376
0.68787149 0.47096602 0.38452508
0.61962004 0.64228307 0.60535241
0.63076536 0.52711064 0.66057995
0.56702278 0.60521559 0.41694284
0.63368761 0.67490599 0.42746687
0.61149385 0.54834048 0.26966791
0.65943028 0.59039668 0.27537340
0.72128154 0.56268235 0.65276071
0.71685998 0.63899118 0.60764074
position of ions in cartesian coordinates (Angst):
10.42271670 11.29434340 6.32030850
10.80063960 9.11498420 8.51706390
13.55209380 10.98468200 6.16339620
17.83612500 6.35882300 4.65766845
15.91514970 7.20420080 6.96188985
15.53052960 4.36501100 4.03443630
9.85162230 10.63429240 7.98614865
12.07996710 12.13668280 6.25753200
6.69411450 10.30681040 8.32624065
5.02350900 8.64527700 10.17540660
6.57275100 7.33215160 7.83871395
17.69283630 7.03021340 6.41238735
17.35759740 4.57709500 4.38902820
19.68414840 9.42790400 6.91752990
19.40672310 11.60044140 8.97817245
18.50276340 12.12260500 6.13138710
9.94879800 11.83973620 9.11513550
8.26399110 10.19451980 7.86711945
12.12789300 13.02512180 7.68397320
12.08958210 13.15445180 4.94073210
18.55161900 6.04875140 7.43278095
18.37227180 8.53092900 6.48777165
17.81605140 3.80447420 5.80311195
18.24913650 3.83717560 3.19070250
6.10459770 8.73238620 8.79773730
6.60929760 7.57947480 6.13445550
3.59831610 9.61198260 10.06768410
19.21935210 11.04952360 7.32372540
18.83243730 11.74176740 4.48777545
20.99748150 11.99675840 9.52056795
10.40927100 10.48569080 5.56980480
9.67474740 12.03779540 5.99032650
10.66241250 12.48238900 8.91928935
10.70102130 8.29502380 7.78959240
10.42040460 8.75384800 9.48462225
11.87200560 9.33453020 8.64146520
14.50550400 11.53765780 6.15177480
13.50931170 10.37288100 5.24882205
13.58102850 10.30145080 7.02486015
12.88562760 13.61121300 7.83827685
12.93984630 13.33064340 4.50916710
6.52043850 11.21968520 9.49646535
5.92834860 10.83765860 7.16079705
4.63675740 7.21137120 10.29739920
5.71457940 9.13205640 11.40391635
7.95051180 6.89837800 8.21234775
5.57871690 6.26379480 8.14281960
7.40229210 8.05950860 5.71536450
5.75504130 7.79278700 5.62435455
3.59237280 10.56370280 10.42441350
2.91810720 9.49328580 9.32123055
17.25366270 6.99419360 3.96853320
18.89594790 6.46174660 4.36382505
18.50508720 5.10594940 7.17053355
15.34169400 7.86372180 6.29354550
15.87872070 7.63380420 7.97465235
15.41154990 6.22602700 6.99763170
15.25042680 3.30295340 3.96458460
15.25362090 4.84867260 3.08378970
14.91785730 4.82359860 4.82533995
17.89574280 2.83754300 5.76940935
17.85286230 3.75694820 2.30990130
20.34434010 8.85160680 8.12720640
20.63614470 9.41932040 5.76787620
18.58860120 12.84566140 9.08028615
18.92296080 10.54221280 9.90869925
17.01068340 12.10431180 6.25414260
19.01062830 13.49811980 6.41200305
18.34481550 10.96680960 4.04501865
19.78290840 11.80793360 4.13060100
21.63844620 11.25364700 9.79141065
21.50579940 12.77982360 9.11461110
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2386
Maximum index for augmentation-charges 4247 (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) : 0.1615159E+04 (-0.4228282E+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 = 14077.24359259
-Hartree energ DENC = -19595.96290225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.57757153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00114990
eigenvalues EBANDS = -935.55050694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1615.15885701 eV
energy without entropy = 1615.15770711 energy(sigma->0) = 1615.15847371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321356E+04 (-0.1242551E+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 = 14077.24359259
-Hartree energ DENC = -19595.96290225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.57757153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05367872
eigenvalues EBANDS = -2256.95910690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.80278587 eV
energy without entropy = 293.74910715 energy(sigma->0) = 293.78489297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6527316E+03 (-0.6490469E+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 = 14077.24359259
-Hartree energ DENC = -19595.96290225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.57757153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02295594
eigenvalues EBANDS = -2909.66002348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.92885348 eV
energy without entropy = -358.95180942 energy(sigma->0) = -358.93650546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7462023E+02 (-0.7432922E+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 = 14077.24359259
-Hartree energ DENC = -19595.96290225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.57757153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03009583
eigenvalues EBANDS = -2984.28739377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.54908388 eV
energy without entropy = -433.57917971 energy(sigma->0) = -433.55911583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1696095E+01 (-0.1693282E+01)
number of electron 183.9999936 magnetization
augmentation part 8.2936419 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42626E+01
rms(prec ) = 0.44255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -19595.96290225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.57757153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043886
eigenvalues EBANDS = -2985.98383148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24517857 eV
energy without entropy = -435.27561743 energy(sigma->0) = -435.25532485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608782E+02 (-0.1506266E+02)
number of electron 183.9999949 magnetization
augmentation part 6.3955362 magnetization
Broyden mixing:
rms(total) = 0.20821E+01 rms(broyden)= 0.20813E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20022.94059887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.92539751
PAW double counting = 10125.12397611 -9979.64017492
entropy T*S EENTRO = 0.03888524
eigenvalues EBANDS = -2533.15014481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15736156 eV
energy without entropy = -389.19624680 energy(sigma->0) = -389.17032330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3531554E+01 (-0.1249687E+01)
number of electron 183.9999948 magnetization
augmentation part 6.1019201 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20163.05944045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.15227538
PAW double counting = 15027.24541988 -14882.48127905
entropy T*S EENTRO = 0.03930463
eigenvalues EBANDS = -2397.00738658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62580801 eV
energy without entropy = -385.66511265 energy(sigma->0) = -385.63890956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1451472E+01 (-0.2326200E+00)
number of electron 183.9999947 magnetization
augmentation part 6.1975527 magnetization
Broyden mixing:
rms(total) = 0.42622E+00 rms(broyden)= 0.42616E+00
rms(prec ) = 0.44527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2728 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20234.60214654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.17711837
PAW double counting = 17255.54105441 -17110.98759030
entropy T*S EENTRO = 0.01867473
eigenvalues EBANDS = -2327.80674481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17433596 eV
energy without entropy = -384.19301070 energy(sigma->0) = -384.18056087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5903649E+00 (-0.7160146E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1671812 magnetization
Broyden mixing:
rms(total) = 0.10960E+00 rms(broyden)= 0.10942E+00
rms(prec ) = 0.12846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.3126 1.0284 1.0284 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20315.14186861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38843312
PAW double counting = 18923.85334068 -18779.60071946
entropy T*S EENTRO = 0.04063244
eigenvalues EBANDS = -2250.60908744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58397109 eV
energy without entropy = -383.62460354 energy(sigma->0) = -383.59751524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4912659E-01 (-0.2174741E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1557800 magnetization
Broyden mixing:
rms(total) = 0.90471E-01 rms(broyden)= 0.90223E-01
rms(prec ) = 0.10843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.2292 1.4625 1.0459 1.0459 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20332.48502495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90574039
PAW double counting = 19005.81874687 -18861.53544513
entropy T*S EENTRO = 0.03859317
eigenvalues EBANDS = -2233.76275302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53484450 eV
energy without entropy = -383.57343767 energy(sigma->0) = -383.54770889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2196607E-01 (-0.2478951E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1551955 magnetization
Broyden mixing:
rms(total) = 0.60432E-01 rms(broyden)= 0.60244E-01
rms(prec ) = 0.75205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.1570 1.7911 1.1250 1.1250 0.9034 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20345.40056520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14050404
PAW double counting = 18982.34204026 -18837.99475785
entropy T*S EENTRO = 0.03757568
eigenvalues EBANDS = -2221.12297355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51287843 eV
energy without entropy = -383.55045411 energy(sigma->0) = -383.52540366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2037063E-01 (-0.3839018E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1545452 magnetization
Broyden mixing:
rms(total) = 0.57182E-01 rms(broyden)= 0.57089E-01
rms(prec ) = 0.69765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.3555 2.3555 1.1379 1.1379 0.9546 0.5254 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20359.86194373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42940056
PAW double counting = 18985.28122773 -18840.88696131
entropy T*S EENTRO = 0.04180494
eigenvalues EBANDS = -2206.98133417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49250780 eV
energy without entropy = -383.53431274 energy(sigma->0) = -383.50644278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1224591E-01 (-0.6626897E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1536387 magnetization
Broyden mixing:
rms(total) = 0.34276E-01 rms(broyden)= 0.34031E-01
rms(prec ) = 0.43755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.5639 2.5639 1.0872 1.0872 1.0163 1.0163 0.4431 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20374.77316225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69766182
PAW double counting = 18973.12692269 -18828.68897540
entropy T*S EENTRO = 0.03827215
eigenvalues EBANDS = -2192.36627908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48026189 eV
energy without entropy = -383.51853404 energy(sigma->0) = -383.49301928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2069921E-02 (-0.2041124E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1497767 magnetization
Broyden mixing:
rms(total) = 0.31562E-01 rms(broyden)= 0.31480E-01
rms(prec ) = 0.39023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.8776 2.6150 1.0621 1.0621 0.9947 0.9947 0.8257 0.4564 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20384.48487925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85635246
PAW double counting = 18958.94935148 -18814.49841285
entropy T*S EENTRO = 0.03766856
eigenvalues EBANDS = -2182.82771040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48233181 eV
energy without entropy = -383.52000037 energy(sigma->0) = -383.49488800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5434494E-02 (-0.1374129E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1495989 magnetization
Broyden mixing:
rms(total) = 0.30516E-01 rms(broyden)= 0.30327E-01
rms(prec ) = 0.36700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
3.3080 2.5159 1.2135 1.2135 1.0168 0.9443 0.9443 0.5930 0.5930 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20392.09385632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95615660
PAW double counting = 18944.52748925 -18800.06230630
entropy T*S EENTRO = 0.04082942
eigenvalues EBANDS = -2175.34137713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48776631 eV
energy without entropy = -383.52859572 energy(sigma->0) = -383.50137611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9838734E-02 (-0.1040599E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1485916 magnetization
Broyden mixing:
rms(total) = 0.18188E-01 rms(broyden)= 0.18015E-01
rms(prec ) = 0.22324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
3.8597 2.4130 2.0232 1.1296 1.1296 0.9892 0.9892 0.8568 0.5532 0.5532
0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20400.05672228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03491191
PAW double counting = 18932.10330757 -18787.63246169
entropy T*S EENTRO = 0.03769968
eigenvalues EBANDS = -2167.46963841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49760504 eV
energy without entropy = -383.53530472 energy(sigma->0) = -383.51017160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1178633E-01 (-0.4599045E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1481522 magnetization
Broyden mixing:
rms(total) = 0.86341E-02 rms(broyden)= 0.85578E-02
rms(prec ) = 0.11453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
5.0120 2.5626 2.3135 1.2315 1.0017 1.0017 1.0526 1.0526 0.8495 0.5359
0.5359 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20406.81280737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09232156
PAW double counting = 18925.45062727 -18780.97866984
entropy T*S EENTRO = 0.03892118
eigenvalues EBANDS = -2160.78508235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50939137 eV
energy without entropy = -383.54831255 energy(sigma->0) = -383.52236510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1126258E-01 (-0.2030099E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1482451 magnetization
Broyden mixing:
rms(total) = 0.63187E-02 rms(broyden)= 0.62831E-02
rms(prec ) = 0.78813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
5.9228 2.7206 2.4080 1.6558 1.1288 1.1288 0.9855 0.9855 0.8399 0.8399
0.5332 0.5332 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20411.73302688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10486113
PAW double counting = 18916.31655339 -18771.84079334
entropy T*S EENTRO = 0.03817361
eigenvalues EBANDS = -2155.89172004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52065395 eV
energy without entropy = -383.55882756 energy(sigma->0) = -383.53337849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9252187E-02 (-0.7928758E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1485161 magnetization
Broyden mixing:
rms(total) = 0.60878E-02 rms(broyden)= 0.60508E-02
rms(prec ) = 0.70777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
6.2737 2.9485 2.4698 1.5136 1.5136 1.0896 1.0680 1.0680 0.9171 0.9171
0.7186 0.5307 0.5307 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20413.53914007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09966684
PAW double counting = 18920.69181989 -18776.21535049
entropy T*S EENTRO = 0.03887569
eigenvalues EBANDS = -2154.09107617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52990614 eV
energy without entropy = -383.56878183 energy(sigma->0) = -383.54286470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5793892E-02 (-0.3832169E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1479616 magnetization
Broyden mixing:
rms(total) = 0.61894E-02 rms(broyden)= 0.61484E-02
rms(prec ) = 0.70620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
6.9445 3.3963 2.3487 2.1549 1.2711 1.2711 1.0724 1.0724 0.9430 0.9430
0.8949 0.7591 0.5301 0.5301 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.21622538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09519178
PAW double counting = 18927.23040062 -18782.75472885
entropy T*S EENTRO = 0.03817829
eigenvalues EBANDS = -2153.41381466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53570003 eV
energy without entropy = -383.57387832 energy(sigma->0) = -383.54842613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3971123E-02 (-0.2757467E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1481023 magnetization
Broyden mixing:
rms(total) = 0.17039E-02 rms(broyden)= 0.16563E-02
rms(prec ) = 0.20182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
7.3238 3.8978 2.4238 2.4238 1.4819 1.1998 1.1998 1.1033 1.1033 0.9647
0.9647 0.8884 0.7283 0.5302 0.5302 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.56062415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08542495
PAW double counting = 18929.95906277 -18785.48197547
entropy T*S EENTRO = 0.03859502
eigenvalues EBANDS = -2153.06545246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53967116 eV
energy without entropy = -383.57826617 energy(sigma->0) = -383.55253616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2169599E-02 (-0.1540116E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1481318 magnetization
Broyden mixing:
rms(total) = 0.15379E-02 rms(broyden)= 0.15348E-02
rms(prec ) = 0.17513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
7.8243 4.3502 2.5221 2.5221 1.6130 1.0819 1.0819 1.1731 1.1731 0.9567
0.9567 0.9775 0.9260 0.7046 0.5303 0.5303 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.70365053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08149783
PAW double counting = 18930.52975119 -18786.05229469
entropy T*S EENTRO = 0.03843181
eigenvalues EBANDS = -2152.92087455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54184075 eV
energy without entropy = -383.58027257 energy(sigma->0) = -383.55465136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7487604E-03 (-0.3411704E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1480599 magnetization
Broyden mixing:
rms(total) = 0.73393E-03 rms(broyden)= 0.73238E-03
rms(prec ) = 0.85744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
8.0270 4.5249 2.5744 2.5744 1.4577 1.4577 1.1944 1.1944 0.9463 0.9463
1.0304 1.0304 1.0747 0.8623 0.7128 0.5303 0.5303 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.76514922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08027345
PAW double counting = 18930.12904055 -18785.65182705
entropy T*S EENTRO = 0.03849284
eigenvalues EBANDS = -2152.85871827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54258951 eV
energy without entropy = -383.58108235 energy(sigma->0) = -383.55542046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3574460E-03 (-0.1211515E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1480066 magnetization
Broyden mixing:
rms(total) = 0.44600E-03 rms(broyden)= 0.44481E-03
rms(prec ) = 0.54940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
8.2481 4.8328 2.6122 2.6122 1.7317 1.7317 1.0768 1.0768 1.1063 1.1063
1.0903 0.9314 0.9314 0.9189 0.9189 0.7187 0.5303 0.5303 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.79776504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08032902
PAW double counting = 18929.47358390 -18784.99652004
entropy T*S EENTRO = 0.03849665
eigenvalues EBANDS = -2152.82636964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54294696 eV
energy without entropy = -383.58144361 energy(sigma->0) = -383.55577918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2487275E-03 (-0.8930192E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1479917 magnetization
Broyden mixing:
rms(total) = 0.43101E-03 rms(broyden)= 0.42867E-03
rms(prec ) = 0.49644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
8.4826 5.2007 2.7160 2.7160 1.9402 1.9402 1.1935 1.1935 0.9465 0.9465
1.0703 1.0703 1.1236 1.0694 1.0694 0.4193 0.5303 0.5303 0.8379 0.7130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.81174818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08017056
PAW double counting = 18929.04947979 -18784.57256196
entropy T*S EENTRO = 0.03852749
eigenvalues EBANDS = -2152.81236157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54319569 eV
energy without entropy = -383.58172318 energy(sigma->0) = -383.55603818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1983953E-03 (-0.6653970E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1480088 magnetization
Broyden mixing:
rms(total) = 0.40057E-03 rms(broyden)= 0.40038E-03
rms(prec ) = 0.44732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
8.7527 5.5267 3.2210 2.4887 2.4887 1.5316 1.4403 1.4403 1.1133 1.1133
1.1059 1.1059 0.9463 0.9463 0.4193 0.5303 0.5303 0.9479 0.9479 0.8800
0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.82792021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08028457
PAW double counting = 18928.54309289 -18784.06620910
entropy T*S EENTRO = 0.03852501
eigenvalues EBANDS = -2152.79646541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54339408 eV
energy without entropy = -383.58191909 energy(sigma->0) = -383.55623575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7475577E-04 (-0.4141449E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1480407 magnetization
Broyden mixing:
rms(total) = 0.24208E-03 rms(broyden)= 0.24177E-03
rms(prec ) = 0.27268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
8.7766 5.5956 3.2803 2.4622 2.4622 1.7563 1.1798 1.1798 1.2008 1.2008
1.2270 1.2270 0.9511 0.9511 0.9761 0.9761 0.4193 0.5303 0.5303 0.9375
0.8008 0.7157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.82977759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08015615
PAW double counting = 18928.56640105 -18784.08944855
entropy T*S EENTRO = 0.03851921
eigenvalues EBANDS = -2152.79461729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54346884 eV
energy without entropy = -383.58198805 energy(sigma->0) = -383.55630857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2238325E-04 (-0.1328306E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1480312 magnetization
Broyden mixing:
rms(total) = 0.10925E-03 rms(broyden)= 0.10812E-03
rms(prec ) = 0.12585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
8.8192 5.8174 3.5230 2.5477 2.5477 1.6733 1.6733 1.8358 1.1351 1.1351
1.2249 1.2249 1.0425 1.0425 0.9480 0.9480 0.9367 0.9367 0.4193 0.5303
0.5303 0.8331 0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.83161171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08030718
PAW double counting = 18928.70338756 -18784.22643735
entropy T*S EENTRO = 0.03850839
eigenvalues EBANDS = -2152.79294347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54349122 eV
energy without entropy = -383.58199961 energy(sigma->0) = -383.55632735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2423871E-04 (-0.1277991E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1480058 magnetization
Broyden mixing:
rms(total) = 0.17013E-03 rms(broyden)= 0.16968E-03
rms(prec ) = 0.18810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
8.8408 6.0193 3.8299 2.5045 2.5045 1.8159 1.8159 1.1204 1.1204 1.2484
1.1106 1.1106 1.1557 1.1557 1.0816 1.0816 0.9433 0.9433 0.4193 0.5303
0.5303 0.8672 0.8672 0.7135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.83097732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08033971
PAW double counting = 18928.76363538 -18784.28671008
entropy T*S EENTRO = 0.03850106
eigenvalues EBANDS = -2152.79360239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54351546 eV
energy without entropy = -383.58201652 energy(sigma->0) = -383.55634915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8084895E-05 (-0.4031334E-07)
number of electron 183.9999947 magnetization
augmentation part 6.1480058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14077.24359259
-Hartree energ DENC = -20414.82869894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08022878
PAW double counting = 18928.73606637 -18784.25910342
entropy T*S EENTRO = 0.03850164
eigenvalues EBANDS = -2152.79581616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54352355 eV
energy without entropy = -383.58202518 energy(sigma->0) = -383.55635742
--------------------------------------------------------------------------------------------------------
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 -57.6065 2 -57.5235 3 -57.9299 4 -57.7054 5 -57.6335
6 -58.0391 7 -93.1692 8 -93.4848 9 -93.2635 10 -92.9741
11 -92.9281 12 -93.2460 13 -93.6058 14 -93.2866 15 -93.0189
16 -93.1574 17 -79.4776 18 -79.8979 19 -80.4214 20 -80.1790
21 -79.5640 22 -79.9244 23 -80.5223 24 -80.2965 25 -72.1323
26 -72.3170 27 -72.4593 28 -72.1449 29 -72.6700 30 -72.3617
31 -41.7090 32 -41.6289 33 -43.5359 34 -41.3342 35 -41.2804
36 -41.3685 37 -41.7280 38 -41.7343 39 -41.6945 40 -44.7768
41 -44.6053 42 -40.0227 43 -39.9226 44 -39.9815 45 -39.9743
46 -39.8857 47 -39.9627 48 -43.0329 49 -43.0465 50 -43.1592
51 -43.1749 52 -41.8311 53 -41.7356 54 -43.6402 55 -41.4614
56 -41.3928 57 -41.4728 58 -41.8237 59 -41.8725 60 -41.8053
61 -44.8339 62 -44.7320 63 -40.0493 64 -40.0172 65 -40.0867
66 -40.0647 67 -40.0816 68 -40.1409 69 -43.3656 70 -43.3452
71 -43.0796 72 -43.0949
E-fermi : -5.3081 XC(G=0): -1.0482 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0814 2.00000
2 -24.9342 2.00000
3 -24.5157 2.00000
4 -24.4299 2.00000
5 -24.2634 2.00000
6 -24.1996 2.00000
7 -23.7353 2.00000
8 -23.6773 2.00000
9 -20.8550 2.00000
10 -20.6463 2.00000
11 -20.5162 2.00000
12 -20.4615 2.00000
13 -19.7877 2.00000
14 -19.6940 2.00000
15 -17.3309 2.00000
16 -17.2229 2.00000
17 -16.8340 2.00000
18 -16.7391 2.00000
19 -16.4370 2.00000
20 -16.3501 2.00000
21 -13.7479 2.00000
22 -13.7264 2.00000
23 -13.4664 2.00000
24 -13.3364 2.00000
25 -13.0077 2.00000
26 -12.9384 2.00000
27 -12.5485 2.00000
28 -12.4291 2.00000
29 -12.4063 2.00000
30 -12.3152 2.00000
31 -11.8251 2.00000
32 -11.7477 2.00000
33 -11.7413 2.00000
34 -11.5771 2.00000
35 -11.4953 2.00000
36 -11.4403 2.00000
37 -10.7201 2.00000
38 -10.6136 2.00000
39 -10.3230 2.00000
40 -10.2216 2.00000
41 -10.0356 2.00000
42 -9.9861 2.00000
43 -9.8879 2.00000
44 -9.8023 2.00000
45 -9.7948 2.00000
46 -9.7665 2.00000
47 -9.6992 2.00000
48 -9.6210 2.00000
49 -9.5700 2.00000
50 -9.5014 2.00000
51 -9.3677 2.00000
52 -9.3227 2.00000
53 -9.2924 2.00000
54 -9.1736 2.00000
55 -9.1631 2.00000
56 -9.1031 2.00000
57 -8.8450 2.00000
58 -8.7921 2.00000
59 -8.7461 2.00000
60 -8.7159 2.00000
61 -8.6330 2.00000
62 -8.4725 2.00000
63 -8.3110 2.00000
64 -8.2387 2.00000
65 -8.2172 2.00000
66 -8.1395 2.00000
67 -8.0327 2.00000
68 -8.0241 2.00000
69 -7.8653 2.00000
70 -7.7901 2.00000
71 -7.7405 2.00000
72 -7.5404 2.00000
73 -7.4869 2.00000
74 -7.3964 2.00000
75 -7.3197 2.00000
76 -7.2283 2.00000
77 -7.2063 2.00000
78 -7.1215 2.00000
79 -7.0952 2.00000
80 -7.0016 2.00000
81 -6.8851 2.00000
82 -6.8482 2.00000
83 -6.7200 2.00000
84 -6.6758 2.00000
85 -6.2598 2.00000
86 -6.2272 2.00000
87 -6.0501 2.00000
88 -6.0272 2.00000
89 -5.8448 2.00098
90 -5.5359 2.06836
91 -5.4898 2.02562
92 -5.4440 1.90503
93 -0.9382 -0.00000
94 -0.7580 -0.00000
95 -0.5334 -0.00000
96 -0.4505 -0.00000
97 -0.2974 -0.00000
98 -0.2633 -0.00000
99 -0.1215 -0.00000
100 -0.0693 -0.00000
101 0.0250 0.00000
102 0.1891 0.00000
103 0.2227 0.00000
104 0.2430 0.00000
105 0.2914 0.00000
106 0.3425 0.00000
107 0.3832 0.00000
108 0.4334 0.00000
109 0.4600 0.00000
110 0.4722 0.00000
111 0.5211 0.00000
112 0.5879 0.00000
113 0.6004 0.00000
114 0.6541 0.00000
115 0.7034 0.00000
116 0.7151 0.00000
117 0.7399 0.00000
118 0.7674 0.00000
119 0.7938 0.00000
120 0.8204 0.00000
121 0.8473 0.00000
122 0.8679 0.00000
123 0.9163 0.00000
124 0.9227 0.00000
125 0.9898 0.00000
126 1.0122 0.00000
127 1.0565 0.00000
128 1.0657 0.00000
129 1.0909 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.005
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 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 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.005 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.015 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.331 -0.011 0.155 0.084 -0.001 0.017 0.010
0.015 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 2970.48638 5358.31918 5748.42554 954.75831 1017.10721 -804.23756
Hartree 5066.51256 7378.07139 7970.22988 719.46932 855.26644 -765.27266
E(xc) -723.99950 -723.55322 -724.01732 0.72697 0.39973 0.01195
Local -10017.96702-14698.48634-15723.22281 -1631.66003 -1859.50987 1582.06598
n-local -63.58348 -63.56308 -66.31427 0.25376 0.56912 1.04302
augment 10.06993 9.31197 11.92107 -2.13539 -0.59599 -0.49411
Kinetic 2734.12302 2715.91414 2758.82803 -41.28490 -12.96971 -13.10839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5953700 -11.2232226 -11.3871308 0.1280317 0.2669236 0.0082216
in kB -2.0642043 -1.9979548 -2.0271336 0.0227922 0.0475177 0.0014636
external PRESSURE = -2.0297642 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
-----------------------------------------------------------------------------------------------
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-.223E+02 -.630E+02 0.470E+00 0.233E+02 0.658E+02 0.670E-01 -.102E+01 -.285E+01 -.570E+00 0.389E-04 -.176E-03 0.102E-03
0.211E+02 0.350E+02 0.646E+02 -.247E+02 -.405E+02 -.678E+02 0.351E+01 0.542E+01 0.319E+01 0.882E-05 0.289E-04 0.944E-04
-.882E+02 -.234E+02 0.526E+02 0.949E+02 0.240E+02 -.552E+02 -.670E+01 -.554E+00 0.258E+01 -.416E-04 -.136E-04 0.127E-03
-.771E+02 0.421E+02 -.379E+02 0.815E+02 -.473E+02 0.399E+02 -.449E+01 0.521E+01 -.202E+01 -.558E-03 0.520E-03 -.250E-03
-.662E+02 -.723E+02 0.137E+02 0.697E+02 0.778E+02 -.164E+02 -.356E+01 -.557E+01 0.277E+01 -.467E-03 -.607E-03 0.247E-03
-----------------------------------------------------------------------------------------------
-.436E+02 0.222E+02 0.917E+02 -.568E-13 -.568E-13 0.451E-12 0.435E+02 -.222E+02 -.917E+02 0.122E-01 0.386E-02 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.42272 11.29434 6.32031 0.015277 0.006258 -0.004959
10.80064 9.11498 8.51706 0.006319 -0.000947 -0.002716
13.55209 10.98468 6.16340 0.013198 -0.002544 -0.005044
17.83613 6.35882 4.65767 0.002974 0.005133 0.000426
15.91515 7.20420 6.96189 0.004742 0.010673 0.004249
15.53053 4.36501 4.03444 0.004635 0.005506 0.001067
9.85162 10.63429 7.98615 -0.040071 -0.012437 0.004860
12.07997 12.13668 6.25753 -0.028112 -0.013043 0.010227
6.69411 10.30681 8.32624 -0.031245 -0.030270 0.014322
5.02351 8.64528 10.17541 0.002013 0.014729 -0.015248
6.57275 7.33215 7.83871 -0.011251 0.014869 -0.005303
17.69284 7.03021 6.41239 -0.010669 -0.025135 -0.007572
17.35760 4.57709 4.38903 -0.007878 0.002573 -0.002559
19.68415 9.42790 6.91753 0.017405 -0.006737 0.043942
19.40672 11.60044 8.97817 0.192629 0.078813 0.092180
18.50276 12.12260 6.13139 -0.082711 0.007655 0.242792
9.94880 11.83974 9.11514 0.007668 0.000949 -0.001939
8.26399 10.19452 7.86712 0.043647 0.008530 -0.007910
12.12789 13.02512 7.68397 0.011598 0.007849 -0.005143
12.08958 13.15445 4.94073 0.006128 0.003721 -0.000854
18.55162 6.04875 7.43278 0.002871 -0.000684 0.001179
18.37227 8.53093 6.48777 0.010619 0.015268 -0.005757
17.81605 3.80447 5.80311 -0.012050 -0.005666 -0.000069
18.24914 3.83718 3.19070 -0.007985 0.009259 0.004803
6.10460 8.73239 8.79774 0.004551 0.006784 -0.000845
6.60930 7.57947 6.13446 0.002826 -0.009667 0.001876
3.59832 9.61198 10.06768 -0.000566 -0.000855 0.009560
19.21935 11.04952 7.32373 -0.048048 -0.012236 -0.153400
18.83244 11.74177 4.48778 0.058529 -0.042006 -0.066075
20.99748 11.99676 9.52057 -0.078987 -0.013162 0.004101
10.40927 10.48569 5.56980 -0.000045 -0.000583 0.001398
9.67475 12.03780 5.99033 0.001824 -0.006233 0.001772
10.66241 12.48239 8.91929 -0.002237 -0.000044 0.002260
10.70102 8.29502 7.78959 -0.002224 -0.001145 0.001733
10.42040 8.75385 9.48462 -0.000299 -0.000998 -0.000033
11.87201 9.33453 8.64147 0.001266 -0.001203 0.001096
14.50550 11.53766 6.15177 0.003374 -0.004526 -0.000582
13.50931 10.37288 5.24882 0.005503 0.000828 0.003595
13.58103 10.30145 7.02486 0.003230 -0.007681 0.007097
12.88563 13.61121 7.83828 -0.009060 0.000224 0.001881
12.93985 13.33064 4.50917 -0.003618 -0.002683 -0.004530
6.52044 11.21969 9.49647 0.003610 0.004060 -0.002601
5.92835 10.83766 7.16080 0.002876 0.005512 -0.005159
4.63676 7.21137 10.29740 0.003581 -0.004056 0.003661
5.71458 9.13206 11.40392 0.001533 0.003262 0.004001
7.95051 6.89838 8.21235 0.001318 -0.003247 -0.002984
5.57872 6.26379 8.14282 0.000687 -0.000917 0.002282
7.40229 8.05951 5.71536 -0.002295 0.000005 0.000781
5.75504 7.79279 5.62435 0.000582 0.001609 0.003195
3.59237 10.56370 10.42441 0.003846 0.000201 -0.001237
2.91811 9.49329 9.32123 0.001475 -0.001373 0.000949
17.25366 6.99419 3.96853 -0.001177 0.001057 -0.002762
18.89595 6.46175 4.36383 0.000560 -0.001635 -0.000309
18.50509 5.10595 7.17053 0.000718 0.004773 -0.001559
15.34169 7.86372 6.29355 -0.014436 0.013081 -0.009037
15.87872 7.63380 7.97465 -0.002388 -0.001578 -0.002616
15.41155 6.22603 6.99763 -0.002714 0.002360 -0.005157
15.25043 3.30295 3.96458 0.003371 -0.004487 0.002657
15.25362 4.84867 3.08379 -0.002415 -0.004542 0.005623
14.91786 4.82360 4.82534 0.001894 -0.005901 0.001674
17.89574 2.83754 5.76941 0.008543 0.001935 -0.001442
17.85286 3.75695 2.30990 -0.000085 0.001500 -0.004552
20.34434 8.85161 8.12721 -0.001898 0.002714 -0.009069
20.63614 9.41932 5.76788 -0.007061 0.004858 -0.006080
18.58860 12.84566 9.08029 -0.018294 -0.004209 -0.012861
18.92296 10.54221 9.90870 -0.015862 -0.010660 -0.020992
17.01068 12.10431 6.25414 0.016797 0.006407 -0.018921
19.01063 13.49812 6.41200 0.011285 0.000166 -0.033737
18.34482 10.96681 4.04502 -0.029130 -0.009465 -0.025904
19.78291 11.80793 4.13060 0.020365 0.002006 -0.020162
21.63845 11.25365 9.79141 -0.018296 0.020442 -0.013657
21.50580 12.77982 9.11461 -0.012758 -0.023011 0.010097
-----------------------------------------------------------------------------------
total drift: -0.003698 0.006257 0.003281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5435235455 eV
energy without entropy= -383.5820251836 energy(sigma->0) = -383.55635742
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.897
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.975 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 0.964 2.236 0.014 3.214
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 107.475
User time (sec): 104.704
System time (sec): 2.771
Elapsed time (sec): 107.727
Maximum memory used (kb): 2887824.
Average memory used (kb): N/A
Minor page faults: 241704
Major page faults: 0
Voluntary context switches: 2212