iterations/neb0_image07_iter17_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 01:27:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.09 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.391 0.463- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.385 0.426- 21 1.65 22 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.416 0.625 0.330- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.597- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.462 0.486 0.352- 3 1.10
39 0.464 0.485 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.423 0.417- 5 1.09
56 0.517 0.415 0.530- 5 1.10
57 0.501 0.343 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 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)
0.360326530 0.530739680 0.423276200
0.373041620 0.421680350 0.569720050
0.463756650 0.517940430 0.412007390
0.581594680 0.351989900 0.308553880
0.518791820 0.391139000 0.463423380
0.504676940 0.252333770 0.267071640
0.341369560 0.497654870 0.534372380
0.414919730 0.574457020 0.418550980
0.236122360 0.481245750 0.556973150
0.180492210 0.398226640 0.680253950
0.232103640 0.332523890 0.524406310
0.577535770 0.384711220 0.425900350
0.565563430 0.262935440 0.290653790
0.643040580 0.505311510 0.459233330
0.634054440 0.614152520 0.596743810
0.603692340 0.640139290 0.407273460
0.344662870 0.557945640 0.609568870
0.288500190 0.475696750 0.526374790
0.417091220 0.617553750 0.514631730
0.415502900 0.624711710 0.330227900
0.606291080 0.336139550 0.493867420
0.599286310 0.460532610 0.430545850
0.580746120 0.224293620 0.384954810
0.595251140 0.225909590 0.210787120
0.216513020 0.402520190 0.588395400
0.233321130 0.344962530 0.410821660
0.132971520 0.446569850 0.673104930
0.627547350 0.586389960 0.486395470
0.614810680 0.620847400 0.297615300
0.686886590 0.634001590 0.633156480
0.360046270 0.490300520 0.373233640
0.335360680 0.567732030 0.401239770
0.368450360 0.590084000 0.596510480
0.369710740 0.380670370 0.521236050
0.360376260 0.403593450 0.634228120
0.408757460 0.432633760 0.578001250
0.496186360 0.543478140 0.412205510
0.462400040 0.486214730 0.352189680
0.463716680 0.484824690 0.470057800
0.442538390 0.646596240 0.524409600
0.444302030 0.632596960 0.302696300
0.230377880 0.526912820 0.634958740
0.210645540 0.507827150 0.479255000
0.167602470 0.326538470 0.688425390
0.203528730 0.422584710 0.762148280
0.278025340 0.310851830 0.549334170
0.198976560 0.279129710 0.544753510
0.259770730 0.368930330 0.382888810
0.204837440 0.355611170 0.376836790
0.132786310 0.494178470 0.696845180
0.110298510 0.440601340 0.623335160
0.562128020 0.383785560 0.262702930
0.616869830 0.357147460 0.288926370
0.603917840 0.289131980 0.476254380
0.500708270 0.422853280 0.416746980
0.516600180 0.415038460 0.529504770
0.501036200 0.343123160 0.465488300
0.495371830 0.199205770 0.262458390
0.495404170 0.276454560 0.203696940
0.484260120 0.275169420 0.319870190
0.583556760 0.175970000 0.382709340
0.582072910 0.221905430 0.152038890
0.665127200 0.476662960 0.539899690
0.674821850 0.505036370 0.382579150
0.606574450 0.676224390 0.603255720
0.617724930 0.561197300 0.658291850
0.553898210 0.639321020 0.414900040
0.620644300 0.709021460 0.425342260
0.598454850 0.582489300 0.267630220
0.646356050 0.624440210 0.273451220
0.708283040 0.596702640 0.650876860
0.703861720 0.673098680 0.605810780
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)
0.36032653 0.53073968 0.42327620
0.37304162 0.42168035 0.56972005
0.46375665 0.51794043 0.41200739
0.58159468 0.35198990 0.30855388
0.51879182 0.39113900 0.46342338
0.50467694 0.25233377 0.26707164
0.34136956 0.49765487 0.53437238
0.41491973 0.57445702 0.41855098
0.23612236 0.48124575 0.55697315
0.18049221 0.39822664 0.68025395
0.23210364 0.33252389 0.52440631
0.57753577 0.38471122 0.42590035
0.56556343 0.26293544 0.29065379
0.64304058 0.50531151 0.45923333
0.63405444 0.61415252 0.59674381
0.60369234 0.64013929 0.40727346
0.34466287 0.55794564 0.60956887
0.28850019 0.47569675 0.52637479
0.41709122 0.61755375 0.51463173
0.41550290 0.62471171 0.33022790
0.60629108 0.33613955 0.49386742
0.59928631 0.46053261 0.43054585
0.58074612 0.22429362 0.38495481
0.59525114 0.22590959 0.21078712
0.21651302 0.40252019 0.58839540
0.23332113 0.34496253 0.41082166
0.13297152 0.44656985 0.67310493
0.62754735 0.58638996 0.48639547
0.61481068 0.62084740 0.29761530
0.68688659 0.63400159 0.63315648
0.36004627 0.49030052 0.37323364
0.33536068 0.56773203 0.40123977
0.36845036 0.59008400 0.59651048
0.36971074 0.38067037 0.52123605
0.36037626 0.40359345 0.63422812
0.40875746 0.43263376 0.57800125
0.49618636 0.54347814 0.41220551
0.46240004 0.48621473 0.35218968
0.46371668 0.48482469 0.47005780
0.44253839 0.64659624 0.52440960
0.44430203 0.63259696 0.30269630
0.23037788 0.52691282 0.63495874
0.21064554 0.50782715 0.47925500
0.16760247 0.32653847 0.68842539
0.20352873 0.42258471 0.76214828
0.27802534 0.31085183 0.54933417
0.19897656 0.27912971 0.54475351
0.25977073 0.36893033 0.38288881
0.20483744 0.35561117 0.37683679
0.13278631 0.49417847 0.69684518
0.11029851 0.44060134 0.62333516
0.56212802 0.38378556 0.26270293
0.61686983 0.35714746 0.28892637
0.60391784 0.28913198 0.47625438
0.50070827 0.42285328 0.41674698
0.51660018 0.41503846 0.52950477
0.50103620 0.34312316 0.46548830
0.49537183 0.19920577 0.26245839
0.49540417 0.27645456 0.20369694
0.48426012 0.27516942 0.31987019
0.58355676 0.17597000 0.38270934
0.58207291 0.22190543 0.15203889
0.66512720 0.47666296 0.53989969
0.67482185 0.50503637 0.38257915
0.60657445 0.67622439 0.60325572
0.61772493 0.56119730 0.65829185
0.55389821 0.63932102 0.41490004
0.62064430 0.70902146 0.42534226
0.59845485 0.58248930 0.26763022
0.64635605 0.62444021 0.27345122
0.70828304 0.59670264 0.65087686
0.70386172 0.67309868 0.60581078
position of ions in cartesian coordinates (Angst):
10.80979590 10.61479360 6.34914300
11.19124860 8.43360700 8.54580075
13.91269950 10.35880860 6.18011085
17.44784040 7.03979800 4.62830820
15.56375460 7.82278000 6.95135070
15.14030820 5.04667540 4.00607460
10.24108680 9.95309740 8.01558570
12.44759190 11.48914040 6.27826470
7.08367080 9.62491500 8.35459725
5.41476630 7.96453280 10.20380925
6.96310920 6.65047780 7.86609465
17.32607310 7.69422440 6.38850525
16.96690290 5.25870880 4.35980685
19.29121740 10.10623020 6.88849995
19.02163320 12.28305040 8.95115715
18.11077020 12.80278580 6.10910190
10.33988610 11.15891280 9.14353305
8.65500570 9.51393500 7.89562185
12.51273660 12.35107500 7.71947595
12.46508700 12.49423420 4.95341850
18.18873240 6.72279100 7.40801130
17.97858930 9.21065220 6.45818775
17.42238360 4.48587240 5.77432215
17.85753420 4.51819180 3.16180680
6.49539060 8.05040380 8.82593100
6.99963390 6.89925060 6.16232490
3.98914560 8.93139700 10.09657395
18.82642050 11.72779920 7.29593205
18.44432040 12.41694800 4.46422950
20.60659770 12.68003180 9.49734720
10.80138810 9.80601040 5.59850460
10.06082040 11.35464060 6.01859655
11.05351080 11.80168000 8.94765720
11.09132220 7.61340740 7.81854075
10.81128780 8.07186900 9.51342180
12.26272380 8.65267520 8.67001875
14.88559080 10.86956280 6.18308265
13.87200120 9.72429460 5.28284520
13.91150040 9.69649380 7.05086700
13.27615170 12.93192480 7.86614400
13.32906090 12.65193920 4.54044450
6.91133640 10.53825640 9.52438110
6.31936620 10.15654300 7.18882500
5.02807410 6.53076940 10.32638085
6.10586190 8.45169420 11.43222420
8.34076020 6.21703660 8.24001255
5.96929680 5.58259420 8.17130265
7.79312190 7.37860660 5.74333215
6.14512320 7.11222340 5.65255185
3.98358930 9.88356940 10.45267770
3.30895530 8.81202680 9.35002740
16.86384060 7.67571120 3.94054395
18.50609490 7.14294920 4.33389555
18.11753520 5.78263960 7.14381570
15.02124810 8.45706560 6.25120470
15.49800540 8.30076920 7.94257155
15.03108600 6.86246320 6.98232450
14.86115490 3.98411540 3.93687585
14.86212510 5.52909120 3.05545410
14.52780360 5.50338840 4.79805285
17.50670280 3.51940000 5.74064010
17.46218730 4.43810860 2.28058335
19.95381600 9.53325920 8.09849535
20.24465550 10.10072740 5.73868725
18.19723350 13.52448780 9.04883580
18.53174790 11.22394600 9.87437775
16.61694630 12.78642040 6.22350060
18.61932900 14.18042920 6.38013390
17.95364550 11.64978600 4.01445330
19.39068150 12.48880420 4.10176830
21.24849120 11.93405280 9.76315290
21.11585160 13.46197360 9.08716170
--------------------------------------------------------------------------------------------------------
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 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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 2412
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1507679E+04 (-0.4356398E+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 = 15507.26429791
-Hartree energ DENC = -21022.59041127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15536923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00383228
eigenvalues EBANDS = -1046.99617928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.67919650 eV
energy without entropy = 1507.68302878 energy(sigma->0) = 1507.68047392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258621E+04 (-0.1184017E+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 = 15507.26429791
-Hartree energ DENC = -21022.59041127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15536923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04773484
eigenvalues EBANDS = -2305.66916619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.05777671 eV
energy without entropy = 249.01004187 energy(sigma->0) = 249.04186509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6082204E+03 (-0.6042324E+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 = 15507.26429791
-Hartree energ DENC = -21022.59041127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15536923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03376862
eigenvalues EBANDS = -2913.87562409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.16264741 eV
energy without entropy = -359.19641603 energy(sigma->0) = -359.17390362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7395608E+02 (-0.7364100E+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 = 15507.26429791
-Hartree energ DENC = -21022.59041127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15536923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031926
eigenvalues EBANDS = -2987.82825227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11872496 eV
energy without entropy = -433.14904421 energy(sigma->0) = -433.12883137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1695799E+01 (-0.1692928E+01)
number of electron 184.0000042 magnetization
augmentation part 8.2901380 magnetization
Broyden mixing:
rms(total) = 0.42692E+01 rms(broyden)= 0.42667E+01
rms(prec ) = 0.44291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21022.59041127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15536923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047178
eigenvalues EBANDS = -2989.52420345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81452361 eV
energy without entropy = -434.84499539 energy(sigma->0) = -434.82468087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4602123E+02 (-0.1498550E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3986740 magnetization
Broyden mixing:
rms(total) = 0.20863E+01 rms(broyden)= 0.20856E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21448.64939113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.45730878
PAW double counting = 10142.10691370 -9996.62353329
entropy T*S EENTRO = 0.04211493
eigenvalues EBANDS = -2537.63270619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79328970 eV
energy without entropy = -388.83540462 energy(sigma->0) = -388.80732800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3508262E+01 (-0.1265021E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1028486 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.2911 1.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21589.39097656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.68648599
PAW double counting = 15075.76594022 -14931.01043304
entropy T*S EENTRO = 0.04324523
eigenvalues EBANDS = -2400.88529278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.28502744 eV
energy without entropy = -385.32827267 energy(sigma->0) = -385.29944251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418573E+01 (-0.2634695E+00)
number of electron 184.0000030 magnetization
augmentation part 6.2001367 magnetization
Broyden mixing:
rms(total) = 0.43104E+00 rms(broyden)= 0.43096E+00
rms(prec ) = 0.44955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2524 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21659.81325977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65280496
PAW double counting = 17319.64065889 -17175.09781122
entropy T*S EENTRO = 0.02593962
eigenvalues EBANDS = -2332.78079055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86645456 eV
energy without entropy = -383.89239418 energy(sigma->0) = -383.87510110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5451210E+00 (-0.8872354E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1709727 magnetization
Broyden mixing:
rms(total) = 0.11494E+00 rms(broyden)= 0.11475E+00
rms(prec ) = 0.13483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.3038 1.1076 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21739.36331186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76118287
PAW double counting = 18974.99657201 -18830.75507210
entropy T*S EENTRO = 0.02437409
eigenvalues EBANDS = -2256.49108205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32133353 eV
energy without entropy = -383.34570762 energy(sigma->0) = -383.32945823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6448013E-01 (-0.2848902E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1610170 magnetization
Broyden mixing:
rms(total) = 0.85093E-01 rms(broyden)= 0.84872E-01
rms(prec ) = 0.10074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
2.2543 1.3558 1.0254 1.0254 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21757.90305486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32590903
PAW double counting = 19077.25288280 -18932.98410865
entropy T*S EENTRO = 0.03882190
eigenvalues EBANDS = -2238.49330713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25685340 eV
energy without entropy = -383.29567530 energy(sigma->0) = -383.26979404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2809142E-01 (-0.3947575E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1573325 magnetization
Broyden mixing:
rms(total) = 0.54454E-01 rms(broyden)= 0.54424E-01
rms(prec ) = 0.69503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
2.0321 2.0321 1.1792 1.1792 0.9719 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21769.97929716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55970825
PAW double counting = 19066.07139034 -18921.75386690
entropy T*S EENTRO = 0.04064931
eigenvalues EBANDS = -2226.67334933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22876198 eV
energy without entropy = -383.26941129 energy(sigma->0) = -383.24231175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2083799E-01 (-0.3838367E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1572923 magnetization
Broyden mixing:
rms(total) = 0.33952E-01 rms(broyden)= 0.33919E-01
rms(prec ) = 0.46036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.3850 2.3850 1.1547 1.1547 0.9914 0.6437 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21791.59336275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96921468
PAW double counting = 19058.64242295 -18914.25270858
entropy T*S EENTRO = 0.03837785
eigenvalues EBANDS = -2205.51787165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20792400 eV
energy without entropy = -383.24630184 energy(sigma->0) = -383.22071661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4641895E-02 (-0.9248032E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1552969 magnetization
Broyden mixing:
rms(total) = 0.23794E-01 rms(broyden)= 0.23770E-01
rms(prec ) = 0.33500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
2.6009 2.6009 1.1389 1.1389 1.0338 0.8183 0.8183 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21803.73968109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17446933
PAW double counting = 19045.39565034 -18900.97709399
entropy T*S EENTRO = 0.03939298
eigenvalues EBANDS = -2193.60202317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20328210 eV
energy without entropy = -383.24267508 energy(sigma->0) = -383.21641309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4558614E-02 (-0.9467001E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1516558 magnetization
Broyden mixing:
rms(total) = 0.30757E-01 rms(broyden)= 0.30672E-01
rms(prec ) = 0.37780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
3.0584 2.5871 1.0157 1.0157 1.0931 1.0931 0.9074 0.5558 0.5558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21814.01829524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32076229
PAW double counting = 19029.84280555 -18885.40952566
entropy T*S EENTRO = 0.03842426
eigenvalues EBANDS = -2183.48801540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20784071 eV
energy without entropy = -383.24626497 energy(sigma->0) = -383.22064880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3592386E-02 (-0.5225684E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1519183 magnetization
Broyden mixing:
rms(total) = 0.23482E-01 rms(broyden)= 0.23293E-01
rms(prec ) = 0.28843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
3.2231 2.5298 1.2356 1.2356 0.9585 0.9585 1.0756 0.7344 0.6828 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21820.19006587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38674844
PAW double counting = 19010.87148873 -18866.42403737
entropy T*S EENTRO = 0.04048054
eigenvalues EBANDS = -2177.40205108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21143310 eV
energy without entropy = -383.25191364 energy(sigma->0) = -383.22492661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9165821E-02 (-0.8541780E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1513580 magnetization
Broyden mixing:
rms(total) = 0.19118E-01 rms(broyden)= 0.19070E-01
rms(prec ) = 0.23160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
3.3555 2.5147 1.3722 1.3722 0.9522 0.9522 1.0431 1.0431 0.5942 0.5942
0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21825.69600769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43694228
PAW double counting = 19005.72267736 -18861.27529423
entropy T*S EENTRO = 0.04027751
eigenvalues EBANDS = -2171.95519766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22059892 eV
energy without entropy = -383.26087643 energy(sigma->0) = -383.23402476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7359161E-02 (-0.6565651E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1507676 magnetization
Broyden mixing:
rms(total) = 0.17218E-01 rms(broyden)= 0.17089E-01
rms(prec ) = 0.20606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
4.4169 2.4456 2.1390 0.9786 0.9786 1.1131 1.1131 1.0814 0.9309 0.5442
0.4797 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21829.72746516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46750014
PAW double counting = 19002.28237043 -18857.83449633
entropy T*S EENTRO = 0.03837092
eigenvalues EBANDS = -2167.96024158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22795808 eV
energy without entropy = -383.26632900 energy(sigma->0) = -383.24074839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9194830E-02 (-0.2966671E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1508819 magnetization
Broyden mixing:
rms(total) = 0.49899E-02 rms(broyden)= 0.49245E-02
rms(prec ) = 0.69315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
5.0301 2.4427 2.4427 0.9478 0.9478 1.1221 1.1221 1.0662 0.9780 0.9780
0.5131 0.5131 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21836.40349012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51241020
PAW double counting = 18993.48586512 -18849.03329594
entropy T*S EENTRO = 0.03926657
eigenvalues EBANDS = -2161.34391224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23715291 eV
energy without entropy = -383.27641948 energy(sigma->0) = -383.25024177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7300923E-02 (-0.8421830E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1509667 magnetization
Broyden mixing:
rms(total) = 0.39839E-02 rms(broyden)= 0.39822E-02
rms(prec ) = 0.52665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
5.7890 2.6132 2.5286 1.3601 1.2422 1.2422 0.9475 0.9475 0.9659 0.9659
0.7467 0.5308 0.4913 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21838.82807959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51839409
PAW double counting = 18994.16405781 -18849.71155592
entropy T*S EENTRO = 0.03908533
eigenvalues EBANDS = -2158.93235906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24445383 eV
energy without entropy = -383.28353917 energy(sigma->0) = -383.25748228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7190990E-02 (-0.3647596E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1508526 magnetization
Broyden mixing:
rms(total) = 0.26918E-02 rms(broyden)= 0.26818E-02
rms(prec ) = 0.34917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
6.7550 3.2422 2.4257 1.7301 1.3411 1.3411 0.9356 0.9356 0.9633 0.9633
0.8902 0.8902 0.5416 0.4824 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21840.32979968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51273034
PAW double counting = 18997.68689824 -18853.23409468
entropy T*S EENTRO = 0.03925390
eigenvalues EBANDS = -2157.43263646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25164482 eV
energy without entropy = -383.29089873 energy(sigma->0) = -383.26472946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5721368E-02 (-0.3189553E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1507949 magnetization
Broyden mixing:
rms(total) = 0.12936E-02 rms(broyden)= 0.12905E-02
rms(prec ) = 0.17559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
7.2945 3.5722 2.2793 2.2793 1.3900 1.1872 1.1872 0.9437 0.9437 1.0094
1.0094 0.9425 0.8160 0.5418 0.4823 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.13449476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50308048
PAW double counting = 19001.69096659 -18857.23754726
entropy T*S EENTRO = 0.03914551
eigenvalues EBANDS = -2156.62452026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25736619 eV
energy without entropy = -383.29651171 energy(sigma->0) = -383.27041470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2662139E-02 (-0.1395587E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1506892 magnetization
Broyden mixing:
rms(total) = 0.79387E-03 rms(broyden)= 0.79357E-03
rms(prec ) = 0.10727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
7.7589 3.9410 2.4196 2.4196 1.4431 1.4431 1.1607 1.1607 0.9362 0.9362
0.9640 0.9640 0.8894 0.8568 0.5413 0.4825 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.36086924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49922539
PAW double counting = 19002.45477845 -18858.00092235
entropy T*S EENTRO = 0.03916956
eigenvalues EBANDS = -2156.39741364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26002833 eV
energy without entropy = -383.29919789 energy(sigma->0) = -383.27308485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1324618E-02 (-0.6526117E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1506611 magnetization
Broyden mixing:
rms(total) = 0.10305E-02 rms(broyden)= 0.10286E-02
rms(prec ) = 0.11885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
8.0455 4.4220 2.5576 2.5576 1.6415 1.6415 1.1771 1.1771 0.9386 0.9386
1.0254 1.0254 0.9933 0.8211 0.8211 0.5419 0.4822 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.42199845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49659766
PAW double counting = 19002.49157687 -18858.03760248
entropy T*S EENTRO = 0.03911976
eigenvalues EBANDS = -2156.33504983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26135295 eV
energy without entropy = -383.30047271 energy(sigma->0) = -383.27439287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6262820E-03 (-0.2868937E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1506748 magnetization
Broyden mixing:
rms(total) = 0.37640E-03 rms(broyden)= 0.37332E-03
rms(prec ) = 0.46736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7751
8.5359 4.9580 2.8703 2.5493 1.7450 1.5236 1.2324 1.2324 0.9322 0.9322
1.1804 0.9739 0.9739 0.9508 0.9508 0.8118 0.5419 0.4822 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.42800441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49545183
PAW double counting = 19001.98655601 -18857.53254590
entropy T*S EENTRO = 0.03917193
eigenvalues EBANDS = -2156.32861218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26197923 eV
energy without entropy = -383.30115116 energy(sigma->0) = -383.27503654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2620166E-03 (-0.1076758E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1506634 magnetization
Broyden mixing:
rms(total) = 0.22823E-03 rms(broyden)= 0.22748E-03
rms(prec ) = 0.29209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
8.4964 5.2215 2.8750 2.5669 1.7566 1.5977 1.2708 1.2708 0.9368 0.9368
1.2030 1.2030 0.9904 0.9904 1.0222 0.8278 0.8278 0.5419 0.4822 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.43684632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49532173
PAW double counting = 19001.68836518 -18857.23437052
entropy T*S EENTRO = 0.03917339
eigenvalues EBANDS = -2156.31988822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26224125 eV
energy without entropy = -383.30141464 energy(sigma->0) = -383.27529904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1021495E-03 (-0.3575566E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1506456 magnetization
Broyden mixing:
rms(total) = 0.20366E-03 rms(broyden)= 0.20329E-03
rms(prec ) = 0.25252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
8.6913 5.5946 3.1573 2.5485 2.3366 1.6664 1.2548 1.2548 1.4309 1.2925
0.9353 0.9353 1.1202 0.9676 0.9676 0.9621 0.8319 0.8319 0.5419 0.4822
0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.43623801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49542323
PAW double counting = 19001.60407428 -18857.15021252
entropy T*S EENTRO = 0.03917940
eigenvalues EBANDS = -2156.32057328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26234340 eV
energy without entropy = -383.30152279 energy(sigma->0) = -383.27540320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1020138E-03 (-0.4300950E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1506422 magnetization
Broyden mixing:
rms(total) = 0.15137E-03 rms(broyden)= 0.15084E-03
rms(prec ) = 0.17259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
8.7425 5.8477 3.5227 2.5503 2.5503 1.9727 1.2750 1.2750 1.3830 1.2265
1.2265 0.9371 0.9371 0.9926 0.9926 0.9129 0.9129 0.8596 0.8274 0.5419
0.4822 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.43832535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49539528
PAW double counting = 19001.41600303 -18856.96220589
entropy T*S EENTRO = 0.03916562
eigenvalues EBANDS = -2156.31848161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26244541 eV
energy without entropy = -383.30161103 energy(sigma->0) = -383.27550062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2727104E-04 (-0.1449728E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1506448 magnetization
Broyden mixing:
rms(total) = 0.81687E-04 rms(broyden)= 0.81553E-04
rms(prec ) = 0.97243E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
8.8218 6.0431 3.8116 2.5873 2.5873 1.9962 1.4658 1.4658 1.2740 1.2740
0.9354 0.9354 1.1603 1.1603 0.9685 0.9685 0.9572 0.9572 0.8366 0.8366
0.5419 0.4822 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.43673515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49537146
PAW double counting = 19001.41953194 -18856.96569089
entropy T*S EENTRO = 0.03916238
eigenvalues EBANDS = -2156.32011593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26247268 eV
energy without entropy = -383.30163507 energy(sigma->0) = -383.27552681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1654139E-04 (-0.1083062E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1506550 magnetization
Broyden mixing:
rms(total) = 0.89367E-04 rms(broyden)= 0.89228E-04
rms(prec ) = 0.98534E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8300
8.9082 6.1917 4.0021 2.5816 2.5816 1.6344 1.6344 1.5271 1.2780 1.2780
1.3000 1.3000 0.9354 0.9354 1.0031 1.0031 0.3502 0.4822 0.5419 0.9307
0.9307 0.9340 0.8282 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.43274735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49526217
PAW double counting = 19001.41883211 -18856.96494897
entropy T*S EENTRO = 0.03916001
eigenvalues EBANDS = -2156.32405069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26248922 eV
energy without entropy = -383.30164923 energy(sigma->0) = -383.27554256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5388978E-05 (-0.3286151E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1506550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15507.26429791
-Hartree energ DENC = -21841.43276805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49529845
PAW double counting = 19001.42772028 -18856.97384996
entropy T*S EENTRO = 0.03916395
eigenvalues EBANDS = -2156.32406278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26249461 eV
energy without entropy = -383.30165856 energy(sigma->0) = -383.27554926
--------------------------------------------------------------------------------------------------------
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 -57.6185 2 -57.5415 3 -57.8471 4 -57.7190 5 -57.4885
6 -58.0458 7 -93.1834 8 -93.4220 9 -93.2970 10 -93.0112
11 -92.9650 12 -93.2130 13 -93.6112 14 -93.3164 15 -93.0409
16 -93.2119 17 -79.4813 18 -79.9227 19 -80.4102 20 -80.1350
21 -79.5457 22 -79.9678 23 -80.5212 24 -80.3001 25 -72.1774
26 -72.3579 27 -72.5011 28 -72.1765 29 -72.6850 30 -72.3917
31 -41.7304 32 -41.6632 33 -43.5327 34 -41.3536 35 -41.2978
36 -41.3805 37 -41.7528 38 -41.8327 39 -41.7537 40 -44.7491
41 -44.5555 42 -40.0547 43 -39.9562 44 -40.0163 45 -40.0092
46 -39.9217 47 -39.9999 48 -43.0708 49 -43.0847 50 -43.1948
51 -43.2101 52 -41.8580 53 -41.7631 54 -43.6418 55 -41.5327
56 -41.3989 57 -41.4550 58 -41.8262 59 -41.8835 60 -41.8174
61 -44.8318 62 -44.7342 63 -40.0760 64 -40.0337 65 -40.1138
66 -40.0893 67 -40.1770 68 -40.1820 69 -43.4053 70 -43.3782
71 -43.0971 72 -43.1128
E-fermi : -5.3499 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0827 2.00000
2 -24.9157 2.00000
3 -24.5191 2.00000
4 -24.4130 2.00000
5 -24.2869 2.00000
6 -24.2150 2.00000
7 -23.7639 2.00000
8 -23.6892 2.00000
9 -20.8755 2.00000
10 -20.6851 2.00000
11 -20.5475 2.00000
12 -20.5001 2.00000
13 -19.8195 2.00000
14 -19.7367 2.00000
15 -17.4273 2.00000
16 -17.2987 2.00000
17 -16.9275 2.00000
18 -16.7353 2.00000
19 -16.4462 2.00000
20 -16.3078 2.00000
21 -13.7568 2.00000
22 -13.7333 2.00000
23 -13.4778 2.00000
24 -13.3120 2.00000
25 -13.0446 2.00000
26 -12.9770 2.00000
27 -12.5535 2.00000
28 -12.4201 2.00000
29 -12.3925 2.00000
30 -12.3359 2.00000
31 -11.8312 2.00000
32 -11.7786 2.00000
33 -11.7644 2.00000
34 -11.6117 2.00000
35 -11.5169 2.00000
36 -11.4815 2.00000
37 -10.7483 2.00000
38 -10.6520 2.00000
39 -10.3706 2.00000
40 -10.3352 2.00000
41 -10.1128 2.00000
42 -10.0408 2.00000
43 -9.9039 2.00000
44 -9.8555 2.00000
45 -9.8235 2.00000
46 -9.8104 2.00000
47 -9.7448 2.00000
48 -9.6726 2.00000
49 -9.5362 2.00000
50 -9.5125 2.00000
51 -9.4204 2.00000
52 -9.3715 2.00000
53 -9.2423 2.00000
54 -9.1916 2.00000
55 -9.1315 2.00000
56 -9.1062 2.00000
57 -8.8635 2.00000
58 -8.8187 2.00000
59 -8.7744 2.00000
60 -8.6716 2.00000
61 -8.6445 2.00000
62 -8.4702 2.00000
63 -8.3472 2.00000
64 -8.2647 2.00000
65 -8.2417 2.00000
66 -8.1578 2.00000
67 -8.0610 2.00000
68 -7.9973 2.00000
69 -7.8653 2.00000
70 -7.7905 2.00000
71 -7.7488 2.00000
72 -7.5705 2.00000
73 -7.5011 2.00000
74 -7.4201 2.00000
75 -7.3491 2.00000
76 -7.2609 2.00000
77 -7.2180 2.00000
78 -7.1807 2.00000
79 -7.0744 2.00000
80 -7.0270 2.00000
81 -6.8817 2.00000
82 -6.8346 2.00000
83 -6.7392 2.00000
84 -6.5717 2.00000
85 -6.2913 2.00000
86 -6.2643 2.00000
87 -6.0489 2.00001
88 -5.9927 2.00005
89 -5.8566 2.00199
90 -5.5754 2.06762
91 -5.5355 2.03204
92 -5.4840 1.89829
93 -0.9606 -0.00000
94 -0.7032 -0.00000
95 -0.5865 -0.00000
96 -0.4732 -0.00000
97 -0.3016 -0.00000
98 -0.2783 -0.00000
99 -0.1165 -0.00000
100 -0.0253 0.00000
101 0.0397 0.00000
102 0.1745 0.00000
103 0.2080 0.00000
104 0.2373 0.00000
105 0.2898 0.00000
106 0.3437 0.00000
107 0.4063 0.00000
108 0.4220 0.00000
109 0.4841 0.00000
110 0.5139 0.00000
111 0.5325 0.00000
112 0.5692 0.00000
113 0.6223 0.00000
114 0.6679 0.00000
115 0.7064 0.00000
116 0.7214 0.00000
117 0.7451 0.00000
118 0.7743 0.00000
119 0.8171 0.00000
120 0.8501 0.00000
121 0.8644 0.00000
122 0.8846 0.00000
123 0.9087 0.00000
124 0.9312 0.00000
125 0.9822 0.00000
126 1.0236 0.00000
127 1.0542 0.00000
128 1.0713 0.00000
129 1.0895 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.283 -3.090 0.024 -0.195 -0.115 0.003 -0.030 -0.018
-3.090 1.337 -0.018 0.157 0.085 -0.002 0.017 0.010
0.024 -0.018 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.115 0.085 0.003 -0.006 1.596 -0.006 0.002 0.128
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 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 3082.42129 5747.94758 6676.88300 1177.13809 1093.46904 -988.67638
Hartree 5141.85675 7778.41827 8921.15119 954.74109 929.48715 -943.27788
E(xc) -724.36520 -723.85615 -724.45718 0.62549 0.40450 0.02259
Local -10204.14813-15489.69291-17602.87391 -2089.25371 -2009.25424 1944.50837
n-local -63.42755 -63.81369 -66.03760 0.65688 0.48540 0.93186
augment 10.00687 9.34164 11.84325 -2.17976 -0.58836 -0.50820
Kinetic 2735.56840 2720.21169 2759.47504 -43.74172 -14.27770 -12.53935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3248374 -8.6808164 -11.2534546 -2.0136387 -0.2742187 0.4610122
in kB -1.6600048 -1.5453564 -2.0033366 -0.3584674 -0.0488163 0.0820693
external PRESSURE = -1.7362326 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
-----------------------------------------------------------------------------------------------
0.979E+02 -.167E+02 0.116E+03 -.965E+02 0.164E+02 -.112E+03 -.137E+01 0.333E+00 -.345E+01 0.674E-05 -.160E-04 0.227E-04
-.186E+02 0.129E+03 -.822E+02 0.169E+02 -.126E+03 0.815E+02 0.174E+01 -.246E+01 0.779E+00 -.230E-04 0.406E-06 0.748E-04
-.281E+02 -.561E+01 0.484E+02 0.258E+02 0.766E+01 -.480E+02 0.223E+01 -.195E+01 -.403E+00 -.123E-03 0.404E-04 -.864E-05
-.730E+02 -.497E+01 0.127E+03 0.718E+02 0.346E+01 -.124E+03 0.120E+01 0.150E+01 -.326E+01 -.844E-04 -.184E-04 0.609E-04
0.622E+02 0.622E+02 -.739E+02 -.593E+02 -.625E+02 0.731E+02 -.296E+01 0.134E+00 0.759E+00 -.877E-04 -.643E-04 0.747E-04
0.114E+03 0.959E+02 0.772E+02 -.111E+03 -.957E+02 -.764E+02 -.294E+01 -.203E+00 -.839E+00 -.134E-04 0.631E-04 0.985E-04
0.182E+02 0.218E+02 -.474E+01 -.146E+02 -.220E+02 0.472E+01 -.354E+01 0.151E+00 0.334E-01 -.350E-04 -.780E-04 -.275E-04
0.223E+02 -.356E+02 0.582E+02 -.209E+02 0.318E+02 -.593E+02 -.137E+01 0.389E+01 0.101E+01 -.557E-04 0.565E-05 -.763E-04
0.178E+03 -.127E+03 -.130E+02 -.181E+03 0.129E+03 0.136E+02 0.236E+01 -.206E+01 -.609E+00 0.777E-04 0.216E-04 -.430E-04
0.948E+02 0.765E+02 -.135E+03 -.951E+02 -.774E+02 0.137E+03 0.392E+00 0.889E+00 -.222E+01 -.459E-04 0.917E-04 0.552E-05
0.659E+02 0.185E+03 -.167E+02 -.654E+02 -.187E+03 0.160E+02 -.546E+00 0.236E+01 0.679E+00 0.545E-04 0.841E-05 -.258E-03
-.170E+02 0.402E+02 0.858E+01 0.142E+02 -.430E+02 -.833E+01 0.278E+01 0.278E+01 -.169E+00 -.147E-03 -.171E-03 0.357E-04
0.797E+01 0.564E+02 0.799E+02 -.104E+02 -.544E+02 -.808E+02 0.246E+01 -.196E+01 0.929E+00 -.377E-04 -.208E-04 -.147E-04
-.238E+03 0.979E+01 -.189E+02 0.241E+03 -.980E+01 0.198E+02 -.333E+01 0.264E-01 -.888E+00 0.769E-04 -.647E-04 -.434E-04
-.186E+02 -.787E+02 -.134E+03 0.177E+02 0.792E+02 0.137E+03 0.905E+00 -.446E+00 -.230E+01 -.403E-03 -.689E-04 -.876E-04
-.139E+02 -.183E+03 0.184E+02 0.131E+02 0.185E+03 -.193E+02 0.750E+00 -.158E+01 0.956E+00 -.137E-03 0.789E-04 -.193E-03
0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.145E+01 -.286E+02 0.104E-03 -.151E-03 -.104E-05
0.153E+03 -.253E+01 0.461E+02 -.152E+03 -.740E+01 -.571E+02 -.971E+00 0.993E+01 0.110E+02 -.294E-04 -.908E-04 0.620E-04
0.364E+01 -.258E+03 -.167E+03 -.326E+02 0.250E+03 0.185E+03 0.289E+02 0.815E+01 -.178E+02 0.661E-05 -.787E-04 -.148E-04
0.960E+02 -.240E+03 0.246E+03 -.132E+03 0.253E+03 -.254E+03 0.354E+02 -.120E+02 0.821E+01 -.685E-04 -.130E-03 0.566E-04
-.240E+03 0.147E+03 -.255E+03 0.258E+03 -.130E+03 0.284E+03 -.184E+02 -.171E+02 -.293E+02 -.187E-03 -.133E-03 0.101E-03
-.110E+03 -.593E+02 0.230E+02 0.969E+02 0.704E+02 -.294E+02 0.128E+02 -.112E+02 0.641E+01 -.658E-04 -.175E-03 0.290E-04
-.102E+03 0.262E+03 -.138E+03 0.107E+03 -.237E+03 0.163E+03 -.460E+01 -.245E+02 -.251E+02 -.112E-03 0.517E-04 0.150E-03
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.104E+02 -.143E+02 -.281E-04 0.403E-04 0.189E-03
0.133E+03 0.643E+02 -.548E+02 -.133E+03 -.659E+02 0.554E+02 -.260E+00 0.157E+01 -.614E+00 -.296E-04 0.212E-04 -.139E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.237E+01 0.152E+02 -.262E+01 0.502E-05 -.795E-06 0.136E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.327E+00 0.961E+01 -.931E+01 0.142E-03 0.148E-04 -.164E-03
-.117E+03 -.102E+03 -.418E+02 0.117E+03 0.103E+03 0.419E+02 -.668E+00 -.816E+00 -.195E+00 -.215E-03 -.545E-04 -.189E-03
-.870E+02 -.135E+03 0.179E+03 0.792E+02 0.148E+03 -.179E+03 0.777E+01 -.134E+02 -.261E+00 -.109E-03 0.456E-04 -.122E-03
-.177E+03 -.952E+02 -.126E+03 0.167E+03 0.991E+02 0.137E+03 0.102E+02 -.389E+01 -.109E+02 -.662E-04 -.100E-03 -.223E-03
0.222E+02 0.432E+02 0.690E+02 -.222E+02 -.470E+02 -.726E+02 0.952E-01 0.384E+01 0.360E+01 0.199E-05 0.553E-05 0.193E-05
0.673E+02 -.539E+02 0.447E+02 -.711E+02 0.574E+02 -.464E+02 0.361E+01 -.353E+01 0.163E+01 0.224E-04 -.227E-04 0.802E-05
-.374E+02 -.851E+02 -.295E+02 0.432E+02 0.905E+02 0.281E+02 -.580E+01 -.539E+01 0.143E+01 0.535E-04 0.171E-04 -.735E-05
0.439E+01 0.729E+02 0.258E+02 -.488E+01 -.769E+02 -.293E+02 0.484E+00 0.404E+01 0.350E+01 -.591E-05 -.611E-05 0.122E-04
0.136E+02 0.445E+02 -.729E+02 -.154E+02 -.463E+02 0.776E+02 0.184E+01 0.179E+01 -.474E+01 -.326E-06 -.940E-05 0.389E-04
-.506E+02 0.162E+02 -.327E+02 0.558E+02 -.152E+02 0.334E+02 -.522E+01 -.102E+01 -.653E+00 0.102E-04 -.181E-06 0.319E-04
-.483E+02 -.364E+02 0.792E+01 0.532E+02 0.390E+02 -.789E+01 -.483E+01 -.245E+01 -.457E-01 -.125E-04 0.215E-04 -.519E-05
0.567E+01 0.310E+02 0.676E+02 -.594E+01 -.341E+02 -.720E+02 0.188E+00 0.309E+01 0.438E+01 -.286E-04 -.594E-05 -.381E-04
-.115E+01 0.295E+02 -.452E+02 0.110E+01 -.329E+02 0.497E+02 -.576E-01 0.336E+01 -.440E+01 -.267E-04 -.879E-05 0.346E-04
-.707E+02 -.922E+02 -.365E+02 0.771E+02 0.972E+02 0.380E+02 -.643E+01 -.503E+01 -.145E+01 0.354E-04 0.194E-04 0.998E-05
-.712E+02 -.480E+02 0.712E+02 0.784E+02 0.495E+02 -.749E+02 -.724E+01 -.149E+01 0.370E+01 -.460E-04 -.352E-04 0.297E-04
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 0.779E-05 -.274E-04 -.630E-05
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 0.462E-05 -.344E-04 0.156E-04
0.331E+02 0.508E+02 -.234E+02 -.339E+02 -.538E+02 0.236E+02 0.821E+00 0.299E+01 -.286E+00 0.392E-04 0.487E-04 -.231E-04
0.305E+01 -.321E+01 -.555E+02 -.160E+01 0.420E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.237E-04 0.815E-06 -.230E-04
-.175E+02 0.498E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.907E+00 -.780E+00 -.165E-04 0.215E-04 -.851E-05
0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.578E+01 0.205E+01 0.225E+01 -.630E+00 0.411E-04 0.548E-04 -.217E-04
-.339E+02 -.106E+02 0.612E+02 0.396E+02 0.138E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.110E-03 -.578E-04 0.765E-04
0.843E+02 0.142E+01 0.623E+02 -.903E+02 -.192E-01 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.126E-03 -.177E-04 0.951E-04
0.343E+02 -.776E+02 -.371E+02 -.344E+02 0.843E+02 0.397E+02 0.693E-01 -.673E+01 -.262E+01 0.203E-04 -.656E-04 -.552E-04
0.843E+02 0.422E+01 0.468E+02 -.891E+02 -.511E+01 -.520E+02 0.487E+01 0.890E+00 0.523E+01 0.626E-04 0.216E-04 0.170E-04
0.173E+02 -.341E+02 0.690E+02 -.200E+02 0.372E+02 -.722E+02 0.273E+01 -.305E+01 0.328E+01 -.298E-04 0.137E-04 -.502E-05
-.845E+02 -.447E+01 0.446E+02 0.896E+02 0.498E+01 -.460E+02 -.508E+01 -.519E+00 0.144E+01 -.236E-04 -.940E-06 0.103E-04
-.314E+02 0.102E+03 -.194E+02 0.310E+02 -.110E+03 0.174E+02 0.460E+00 0.781E+01 0.202E+01 -.249E-04 -.332E-04 0.236E-04
0.322E+02 -.101E+02 0.325E+02 -.349E+02 0.133E+02 -.361E+02 0.280E+01 -.327E+01 0.354E+01 -.317E-04 0.731E-06 -.293E-05
0.917E+01 -.837E+01 -.760E+02 -.945E+01 0.106E+02 0.808E+02 0.312E+00 -.231E+01 -.481E+01 -.292E-04 -.939E-05 0.501E-04
0.427E+02 0.648E+02 -.202E+02 -.452E+02 -.696E+02 0.205E+02 0.266E+01 0.466E+01 -.183E+00 -.231E-04 -.218E-04 0.299E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.336E+00 0.118E-04 0.534E-04 0.261E-04
0.354E+02 -.640E+01 0.690E+02 -.368E+02 0.873E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.339E-05 0.159E-04 0.341E-04
0.569E+02 0.541E+01 -.224E+02 -.599E+02 -.319E+01 0.263E+02 0.304E+01 -.221E+01 -.386E+01 0.734E-05 0.597E-05 0.369E-05
-.228E+02 0.128E+03 -.135E+02 0.236E+02 -.136E+03 0.134E+02 -.809E+00 0.825E+01 0.898E-01 -.125E-04 -.959E-05 0.298E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.808E+00 0.764E+01 0.248E-04 0.180E-04 0.937E-04
-.582E+02 0.210E+02 -.400E+02 0.595E+02 -.223E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.750E-05 -.453E-04 -.819E-05
-.706E+02 0.153E+01 0.335E+02 0.726E+02 -.154E+01 -.359E+02 -.197E+01 0.143E-01 0.236E+01 -.200E-05 -.384E-05 -.149E-04
0.111E+02 -.524E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.168E+01 -.255E+01 -.268E+00 -.854E-04 0.192E-04 -.226E-04
0.469E+00 0.133E+02 -.525E+02 -.152E+01 -.155E+02 0.544E+02 0.103E+01 0.220E+01 -.195E+01 -.783E-04 -.480E-04 0.986E-05
0.251E+02 -.371E+02 0.157E+01 -.281E+02 0.371E+02 -.134E+01 0.298E+01 0.618E-02 -.238E+00 -.367E-04 0.134E-04 -.178E-04
-.230E+02 -.652E+02 0.723E+00 0.240E+02 0.681E+02 -.191E+00 -.102E+01 -.286E+01 -.544E+00 -.343E-04 0.446E-05 -.313E-04
0.183E+02 0.318E+02 0.666E+02 -.219E+02 -.372E+02 -.699E+02 0.355E+01 0.540E+01 0.326E+01 -.115E-04 0.310E-04 -.571E-05
-.900E+02 -.256E+02 0.535E+02 0.968E+02 0.262E+02 -.562E+02 -.671E+01 -.597E+00 0.264E+01 -.551E-04 -.654E-06 0.293E-05
-.790E+02 0.413E+02 -.378E+02 0.834E+02 -.465E+02 0.398E+02 -.447E+01 0.520E+01 -.197E+01 0.845E-04 -.135E-03 0.173E-04
-.677E+02 -.729E+02 0.137E+02 0.712E+02 0.784E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 0.572E-04 0.104E-03 -.898E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.209E+02 0.928E+02 -.853E-13 -.711E-13 -.135E-12 0.427E+02 -.208E+02 -.928E+02 -.173E-02 -.104E-02 -.193E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80980 10.61479 6.34914 0.003402 0.044762 -0.006820
11.19125 8.43361 8.54580 -0.001074 -0.000767 0.001060
13.91270 10.35881 6.18011 -0.094332 0.108799 0.005140
17.44784 7.03980 4.62831 0.035158 -0.022151 0.000645
15.56375 7.82278 6.95135 0.016050 -0.090435 0.011321
15.14031 5.04668 4.00607 -0.001976 -0.000363 -0.000263
10.24109 9.95310 8.01559 0.004548 0.014268 0.010778
12.44759 11.48914 6.27826 0.009892 0.087494 -0.044736
7.08367 9.62491 8.35460 0.021529 -0.015206 -0.003284
5.41477 7.96453 10.20381 0.004787 0.010078 -0.007593
6.96311 6.65048 7.86609 -0.005023 0.008766 -0.004790
17.32607 7.69422 6.38851 -0.041297 -0.063593 0.086465
16.96690 5.25871 4.35981 0.003660 -0.011279 -0.012318
19.29122 10.10623 6.88850 0.047449 0.016571 0.017035
19.02163 12.28305 8.95116 0.091393 0.041149 0.036453
18.11077 12.80279 6.10910 -0.009315 0.000682 0.096104
10.33989 11.15891 9.14353 0.000756 0.000264 0.002466
8.65501 9.51393 7.89562 -0.036067 -0.002378 0.005590
12.51274 12.35107 7.71948 -0.059582 0.073561 -0.042587
12.46509 12.49423 4.95342 -0.086942 0.104352 0.000173
18.18873 6.72279 7.40801 0.205354 -0.051308 -0.021311
17.97859 9.21065 6.45819 -0.021227 -0.056597 -0.001984
17.42238 4.48587 5.77432 -0.006550 0.006893 0.004391
17.85753 4.51819 3.16181 -0.001157 -0.003131 -0.002978
6.49539 8.05040 8.82593 0.000855 0.005376 -0.000763
6.99963 6.89925 6.16232 0.000552 0.003811 0.000420
3.98915 8.93140 10.09657 0.005978 0.004227 0.003793
18.82642 11.72780 7.29593 -0.042986 0.013351 -0.095137
18.44432 12.41695 4.46423 -0.020825 0.013146 0.032453
20.60660 12.68003 9.49735 0.042219 -0.005608 -0.002025
10.80139 9.80601 5.59850 0.014573 0.020110 -0.002195
10.06082 11.35464 6.01860 -0.090900 -0.002112 -0.012158
11.05351 11.80168 8.94766 0.002077 0.003161 0.004187
11.09132 7.61341 7.81854 -0.001200 0.000075 0.001257
10.81129 8.07187 9.51342 0.000559 0.002505 -0.003219
12.26272 8.65268 8.67002 0.001890 -0.001992 -0.000353
14.88559 10.86956 6.18308 0.022292 0.135747 -0.015543
13.87200 9.72429 5.28285 -0.080671 0.047402 -0.057326
13.91150 9.69649 7.05087 -0.111370 0.048673 0.075381
13.27615 12.93192 7.86614 -0.006464 0.016316 0.013243
13.32906 12.65194 4.54044 -0.037788 0.022444 0.005121
6.91134 10.53826 9.52438 -0.000893 0.001381 0.000850
6.31937 10.15654 7.18883 -0.001394 0.001773 -0.005734
5.02807 6.53077 10.32638 0.000479 -0.005096 0.003880
6.10586 8.45169 11.43222 0.003352 0.003020 0.000433
8.34076 6.21704 8.24001 0.002136 -0.002978 -0.003254
5.96930 5.58259 8.17130 -0.002378 -0.003711 -0.000522
7.79312 7.37861 5.74333 -0.005660 -0.001045 -0.000272
6.14512 7.11222 5.65255 0.001994 0.003416 -0.001048
3.98359 9.88357 10.45268 0.002906 -0.004882 -0.004223
3.30896 8.81203 9.35003 0.002851 0.000762 0.004122
16.86384 7.67571 3.94054 0.006209 0.009768 0.031464
18.50609 7.14295 4.33390 0.040879 -0.009711 -0.047658
18.11754 5.78264 7.14382 0.049340 -0.065859 0.029915
15.02125 8.45707 6.25120 0.039821 -0.107158 -0.079827
15.49801 8.30077 7.94257 0.033472 -0.118219 -0.033339
15.03109 6.86246 6.98232 0.142886 -0.138386 0.102396
14.86115 3.98412 3.93688 0.008542 0.001676 0.001883
14.86213 5.52909 3.05545 -0.006190 -0.000057 0.000114
14.52780 5.50339 4.79805 0.001375 -0.001479 0.002526
17.50670 3.51940 5.74064 0.005577 -0.001614 -0.001096
17.46219 4.43811 2.28058 -0.000360 -0.001057 -0.002689
19.95382 9.53326 8.09850 -0.008361 -0.005233 -0.011197
20.24466 10.10073 5.73869 -0.020758 -0.003059 0.007479
18.19723 13.52449 9.04884 -0.009966 0.005851 -0.010263
18.53175 11.22395 9.87438 -0.015494 -0.030336 0.014609
16.61695 12.78642 6.22350 0.010284 0.000147 -0.006968
18.61933 14.18043 6.38013 -0.006186 -0.017545 -0.012112
17.95365 11.64979 4.01445 -0.048281 -0.050135 -0.040501
19.39068 12.48880 4.10177 0.077089 0.009834 -0.026710
21.24849 11.93405 9.76315 -0.047541 0.062372 -0.024867
21.11585 13.46197 9.08716 -0.033957 -0.059501 0.036516
-----------------------------------------------------------------------------------
total drift: -0.005295 0.025978 -0.007590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2624946123 eV
energy without entropy= -383.3016585626 energy(sigma->0) = -383.27554926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.675 1.517 0.018 2.210
4 0.672 1.493 0.013 2.178
5 0.675 1.518 0.017 2.210
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.961
8 0.673 0.968 0.322 1.963
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 1.896
12 0.668 0.965 0.338 1.972
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.948 0.011 4.204
22 1.236 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 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 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
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 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.166
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 0.165 0.002 0.000 0.167
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 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.82 3.05 91.98
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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): 303.567
User time (sec): 299.144
System time (sec): 4.423
Elapsed time (sec): 303.664
Maximum memory used (kb): 2870316.
Average memory used (kb): N/A
Minor page faults: 237890
Major page faults: 0
Voluntary context switches: 3352