./neb0_image08_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 04:12:01
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 0.371 0.582 0.411- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.367 0.470 0.557- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.458 0.504 0.393- 37 1.09 39 1.10 38 1.10 8 1.88
4 0.623 0.612 0.352- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.588 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.632 0.717 0.506- 59 1.10 58 1.10 60 1.10 13 1.87
7 0.348 0.555 0.522- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.432 0.589 0.407- 20 1.66 19 1.68 1 1.85 3 1.88
9 0.243 0.558 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.201 0.472 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.580 0.551 0.390- 22 1.64 21 1.65 5 1.86 4 1.87
13 0.616 0.701 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.570 0.425 0.250- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.637 0.321 0.318- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.362 0.612 0.598- 33 0.98 7 1.66
18 0.293 0.553 0.515- 9 1.63 7 1.65
19 0.446 0.623 0.506- 40 0.97 8 1.68
20 0.444 0.641 0.324- 41 0.97 8 1.66
21 0.534 0.595 0.385- 54 0.99 12 1.65
22 0.576 0.487 0.321- 12 1.64 14 1.64
23 0.561 0.718 0.376- 61 0.97 13 1.68
24 0.643 0.751 0.317- 62 0.97 13 1.66
25 0.223 0.480 0.590- 9 1.75 10 1.75 11 1.76
26 0.218 0.433 0.405- 48 1.02 49 1.02 11 1.72
27 0.151 0.511 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.347 0.294- 14 1.73 16 1.76 15 1.77
29 0.678 0.366 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.246 0.229- 71 1.02 72 1.02 15 1.72
31 0.361 0.546 0.359- 1 1.10
32 0.356 0.631 0.394- 1 1.10
33 0.392 0.630 0.588- 17 0.98
34 0.359 0.431 0.507- 2 1.10
35 0.352 0.456 0.620- 2 1.10
36 0.404 0.469 0.567- 2 1.10
37 0.494 0.508 0.390- 3 1.09
38 0.447 0.481 0.330- 3 1.10
39 0.448 0.470 0.446- 3 1.10
40 0.477 0.638 0.511- 19 0.97
41 0.475 0.640 0.305- 20 0.97
42 0.242 0.602 0.636- 9 1.49
43 0.214 0.586 0.484- 9 1.49
44 0.195 0.399 0.712- 10 1.49
45 0.233 0.501 0.764- 10 1.49
46 0.267 0.376 0.521- 11 1.49
47 0.187 0.368 0.542- 11 1.49
48 0.245 0.448 0.369- 26 1.02
49 0.190 0.457 0.383- 26 1.02
50 0.150 0.560 0.733- 27 1.02
51 0.123 0.497 0.684- 27 1.02
52 0.657 0.596 0.367- 4 1.10
53 0.621 0.612 0.278- 4 1.10
54 0.539 0.644 0.380- 21 0.99
55 0.619 0.489 0.509- 5 1.10
56 0.561 0.482 0.521- 5 1.10
57 0.588 0.557 0.555- 5 1.10
58 0.626 0.769 0.524- 6 1.10
59 0.667 0.705 0.517- 6 1.10
60 0.612 0.686 0.552- 6 1.10
61 0.549 0.762 0.373- 23 0.97
62 0.660 0.787 0.343- 24 0.97
63 0.523 0.422 0.222- 14 1.49
64 0.599 0.440 0.173- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.502 0.327 0.359- 15 1.49
67 0.646 0.326 0.415- 16 1.49
68 0.641 0.249 0.289- 16 1.50
69 0.692 0.407 0.297- 29 1.02
70 0.681 0.369 0.199- 29 1.02
71 0.493 0.269 0.188- 30 1.02
72 0.533 0.211 0.195- 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)
0.370687630 0.582149060 0.411447080
0.367388300 0.470089090 0.556705080
0.457740630 0.504411910 0.392530940
0.622584930 0.612284270 0.351578360
0.587767940 0.516983870 0.504269650
0.632035850 0.716722710 0.505951310
0.348226370 0.555346650 0.522099330
0.432039710 0.589422240 0.407215000
0.242889110 0.558161610 0.556346310
0.201268650 0.471697440 0.697772750
0.224206110 0.412281330 0.515101210
0.579785680 0.550533870 0.389767070
0.615993290 0.700942170 0.387467550
0.570129770 0.424921620 0.250396270
0.538979820 0.289779970 0.315763030
0.637020290 0.320555490 0.317586590
0.361610850 0.612008850 0.598239610
0.293258960 0.553021400 0.515367990
0.446152440 0.623207390 0.505948680
0.444062430 0.641086810 0.323761620
0.533552550 0.595037300 0.385412070
0.576165780 0.487064360 0.321130580
0.561343480 0.717543970 0.376428960
0.642510740 0.751222750 0.317249480
0.223487070 0.479868540 0.590277220
0.218131410 0.433194310 0.404557300
0.150845000 0.510680050 0.718149430
0.582500380 0.346802440 0.293534980
0.678117180 0.366497530 0.266237690
0.515222330 0.246357270 0.228715070
0.360729410 0.546487460 0.359135750
0.355622990 0.630604980 0.394336740
0.391536600 0.629927960 0.587888710
0.358833780 0.431448990 0.507267140
0.351632520 0.456123450 0.620312690
0.403713940 0.468953550 0.567011330
0.493997270 0.507817300 0.390443150
0.446634880 0.480826280 0.330181360
0.448445520 0.469989030 0.446329930
0.476873640 0.637761430 0.511251220
0.475081060 0.640132370 0.305382900
0.241517530 0.602444490 0.636467190
0.214247690 0.586282580 0.484390310
0.194633400 0.398613570 0.712065470
0.232872390 0.500906840 0.763667220
0.267453120 0.375675420 0.521034650
0.186561910 0.367777330 0.541796590
0.245180940 0.448191730 0.368885050
0.190217010 0.456977770 0.382703260
0.150116680 0.560347380 0.732779880
0.122880550 0.496902850 0.684399370
0.656718400 0.596351070 0.366612580
0.621173030 0.612125710 0.278180000
0.538981960 0.643752810 0.379987300
0.619192060 0.489174390 0.509207800
0.560685580 0.482196890 0.521263380
0.588273300 0.556817540 0.554752610
0.626195380 0.769341840 0.524311290
0.667454980 0.705083190 0.516772980
0.612403260 0.685791700 0.552474570
0.549281430 0.762324090 0.373086600
0.659995690 0.787147400 0.342918130
0.522687080 0.422472500 0.221872650
0.599253200 0.439995840 0.172744670
0.558828500 0.238720640 0.376706810
0.502001140 0.327236610 0.358962830
0.646485700 0.326246570 0.415073320
0.640800700 0.249095470 0.289246830
0.691690260 0.407056010 0.296610970
0.681115580 0.369310440 0.198869690
0.492716650 0.269040050 0.188035770
0.532500960 0.210586430 0.195122620
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)
0.37068763 0.58214906 0.41144708
0.36738830 0.47008909 0.55670508
0.45774063 0.50441191 0.39253094
0.62258493 0.61228427 0.35157836
0.58776794 0.51698387 0.50426965
0.63203585 0.71672271 0.50595131
0.34822637 0.55534665 0.52209933
0.43203971 0.58942224 0.40721500
0.24288911 0.55816161 0.55634631
0.20126865 0.47169744 0.69777275
0.22420611 0.41228133 0.51510121
0.57978568 0.55053387 0.38976707
0.61599329 0.70094217 0.38746755
0.57012977 0.42492162 0.25039627
0.53897982 0.28977997 0.31576303
0.63702029 0.32055549 0.31758659
0.36161085 0.61200885 0.59823961
0.29325896 0.55302140 0.51536799
0.44615244 0.62320739 0.50594868
0.44406243 0.64108681 0.32376162
0.53355255 0.59503730 0.38541207
0.57616578 0.48706436 0.32113058
0.56134348 0.71754397 0.37642896
0.64251074 0.75122275 0.31724948
0.22348707 0.47986854 0.59027722
0.21813141 0.43319431 0.40455730
0.15084500 0.51068005 0.71814943
0.58250038 0.34680244 0.29353498
0.67811718 0.36649753 0.26623769
0.51522233 0.24635727 0.22871507
0.36072941 0.54648746 0.35913575
0.35562299 0.63060498 0.39433674
0.39153660 0.62992796 0.58788871
0.35883378 0.43144899 0.50726714
0.35163252 0.45612345 0.62031269
0.40371394 0.46895355 0.56701133
0.49399727 0.50781730 0.39044315
0.44663488 0.48082628 0.33018136
0.44844552 0.46998903 0.44632993
0.47687364 0.63776143 0.51125122
0.47508106 0.64013237 0.30538290
0.24151753 0.60244449 0.63646719
0.21424769 0.58628258 0.48439031
0.19463340 0.39861357 0.71206547
0.23287239 0.50090684 0.76366722
0.26745312 0.37567542 0.52103465
0.18656191 0.36777733 0.54179659
0.24518094 0.44819173 0.36888505
0.19021701 0.45697777 0.38270326
0.15011668 0.56034738 0.73277988
0.12288055 0.49690285 0.68439937
0.65671840 0.59635107 0.36661258
0.62117303 0.61212571 0.27818000
0.53898196 0.64375281 0.37998730
0.61919206 0.48917439 0.50920780
0.56068558 0.48219689 0.52126338
0.58827330 0.55681754 0.55475261
0.62619538 0.76934184 0.52431129
0.66745498 0.70508319 0.51677298
0.61240326 0.68579170 0.55247457
0.54928143 0.76232409 0.37308660
0.65999569 0.78714740 0.34291813
0.52268708 0.42247250 0.22187265
0.59925320 0.43999584 0.17274467
0.55882850 0.23872064 0.37670681
0.50200114 0.32723661 0.35896283
0.64648570 0.32624657 0.41507332
0.64080070 0.24909547 0.28924683
0.69169026 0.40705601 0.29661097
0.68111558 0.36931044 0.19886969
0.49271665 0.26904005 0.18803577
0.53250096 0.21058643 0.19512262
position of ions in cartesian coordinates (Angst):
11.12062890 11.64298120 6.17170620
11.02164900 9.40178180 8.35057620
13.73221890 10.08823820 5.88796410
18.67754790 12.24568540 5.27367540
17.63303820 10.33967740 7.56404475
18.96107550 14.33445420 7.58926965
10.44679110 11.10693300 7.83148995
12.96119130 11.78844480 6.10822500
7.28667330 11.16323220 8.34519465
6.03805950 9.43394880 10.46659125
6.72618330 8.24562660 7.72651815
17.39357040 11.01067740 5.84650605
18.47979870 14.01884340 5.81201325
17.10389310 8.49843240 3.75594405
16.16939460 5.79559940 4.73644545
19.11060870 6.41110980 4.76379885
10.84832550 12.24017700 8.97359415
8.79776880 11.06042800 7.73051985
13.38457320 12.46414780 7.58923020
13.32187290 12.82173620 4.85642430
16.00657650 11.90074600 5.78118105
17.28497340 9.74128720 4.81695870
16.84030440 14.35087940 5.64643440
19.27532220 15.02445500 4.75874220
6.70461210 9.59737080 8.85415830
6.54394230 8.66388620 6.06835950
4.52535000 10.21360100 10.77224145
17.47501140 6.93604880 4.40302470
20.34351540 7.32995060 3.99356535
15.45666990 4.92714540 3.43072605
10.82188230 10.92974920 5.38703625
10.66868970 12.61209960 5.91505110
11.74609800 12.59855920 8.81833065
10.76501340 8.62897980 7.60900710
10.54897560 9.12246900 9.30469035
12.11141820 9.37907100 8.50516995
14.81991810 10.15634600 5.85664725
13.39904640 9.61652560 4.95272040
13.45336560 9.39978060 6.69494895
14.30620920 12.75522860 7.66876830
14.25243180 12.80264740 4.58074350
7.24552590 12.04888980 9.54700785
6.42743070 11.72565160 7.26585465
5.83900200 7.97227140 10.68098205
6.98617170 10.01813680 11.45500830
8.02359360 7.51350840 7.81551975
5.59685730 7.35554660 8.12694885
7.35542820 8.96383460 5.53327575
5.70651030 9.13955540 5.74054890
4.50350040 11.20694760 10.99169820
3.68641650 9.93805700 10.26599055
19.70155200 11.92702140 5.49918870
18.63519090 12.24251420 4.17270000
16.16945880 12.87505620 5.69980950
18.57576180 9.78348780 7.63811700
16.82056740 9.64393780 7.81895070
17.64819900 11.13635080 8.32128915
18.78586140 15.38683680 7.86466935
20.02364940 14.10166380 7.75159470
18.37209780 13.71583400 8.28711855
16.47844290 15.24648180 5.59629900
19.79987070 15.74294800 5.14377195
15.68061240 8.44945000 3.32808975
17.97759600 8.79991680 2.59117005
16.76485500 4.77441280 5.65060215
15.06003420 6.54473220 5.38444245
19.39457100 6.52493140 6.22609980
19.22402100 4.98190940 4.33870245
20.75070780 8.14112020 4.44916455
20.43346740 7.38620880 2.98304535
14.78149950 5.38080100 2.82053655
15.97502880 4.21172860 2.92683930
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
Maximum index for augmentation-charges 4242 (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) : 0.1632915E+04 (-0.4228094E+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 = 16633.66317938
-Hartree energ DENC = -22145.88042154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.57345727
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02057834
eigenvalues EBANDS = -925.31189580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1632.91484983 eV
energy without entropy = 1632.89427150 energy(sigma->0) = 1632.90799039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1327078E+04 (-0.1247327E+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 = 16633.66317938
-Hartree energ DENC = -22145.88042154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.57345727
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01329131
eigenvalues EBANDS = -2252.35626619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.83660980 eV
energy without entropy = 305.84990111 energy(sigma->0) = 305.84104023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6549987E+03 (-0.6495654E+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 = 16633.66317938
-Hartree energ DENC = -22145.88042154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.57345727
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02618225
eigenvalues EBANDS = -2907.39448853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.16213897 eV
energy without entropy = -349.18832123 energy(sigma->0) = -349.17086639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8365303E+02 (-0.8327952E+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 = 16633.66317938
-Hartree energ DENC = -22145.88042154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.57345727
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03216707
eigenvalues EBANDS = -2991.05350735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81517298 eV
energy without entropy = -432.84734005 energy(sigma->0) = -432.82589534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2006979E+01 (-0.2003026E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2956181 magnetization
Broyden mixing:
rms(total) = 0.42672E+01 rms(broyden)= 0.42647E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22145.88042154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.57345727
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03246544
eigenvalues EBANDS = -2993.06078511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82215237 eV
energy without entropy = -434.85461781 energy(sigma->0) = -434.83297418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4592530E+02 (-0.1474679E+02)
number of electron 184.0000005 magnetization
augmentation part 6.4248591 magnetization
Broyden mixing:
rms(total) = 0.20807E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22571.10318323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.80205624
PAW double counting = 10151.31110109 -10005.83760565
entropy T*S EENTRO = 0.04249342
eigenvalues EBANDS = -2542.01659701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89685016 eV
energy without entropy = -388.93934358 energy(sigma->0) = -388.91101464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3537640E+01 (-0.1258439E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1257049 magnetization
Broyden mixing:
rms(total) = 0.10361E+01 rms(broyden)= 0.10359E+01
rms(prec ) = 0.10613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
1.2943 1.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22714.15525388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09733029
PAW double counting = 15125.18543481 -14980.48908669
entropy T*S EENTRO = 0.04906335
eigenvalues EBANDS = -2402.95158333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35921046 eV
energy without entropy = -385.40827381 energy(sigma->0) = -385.37556491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1419302E+01 (-0.2697856E+00)
number of electron 184.0000006 magnetization
augmentation part 6.2208421 magnetization
Broyden mixing:
rms(total) = 0.42333E+00 rms(broyden)= 0.42328E+00
rms(prec ) = 0.44219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
2.2801 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22786.14785663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.04888875
PAW double counting = 17359.72558829 -17215.25147473
entropy T*S EENTRO = 0.02249004
eigenvalues EBANDS = -2333.24242954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93990884 eV
energy without entropy = -383.96239888 energy(sigma->0) = -383.94740552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5758298E+00 (-0.6558523E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1908532 magnetization
Broyden mixing:
rms(total) = 0.91457E-01 rms(broyden)= 0.91391E-01
rms(prec ) = 0.11176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.2933 1.0214 1.0214 1.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22869.22193826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23334324
PAW double counting = 19048.07378378 -18903.91049527
entropy T*S EENTRO = 0.02879852
eigenvalues EBANDS = -2253.47245597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36407899 eV
energy without entropy = -383.39287751 energy(sigma->0) = -383.37367850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5333721E-01 (-0.1099546E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1787551 magnetization
Broyden mixing:
rms(total) = 0.69100E-01 rms(broyden)= 0.69077E-01
rms(prec ) = 0.85632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
2.2216 1.4915 1.0803 1.0803 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22890.94839144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78979881
PAW double counting = 19112.98636413 -18968.77756124
entropy T*S EENTRO = 0.03004974
eigenvalues EBANDS = -2232.29588677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31074178 eV
energy without entropy = -383.34079152 energy(sigma->0) = -383.32075836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2649419E-01 (-0.2920187E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1800243 magnetization
Broyden mixing:
rms(total) = 0.46757E-01 rms(broyden)= 0.46705E-01
rms(prec ) = 0.62780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
2.1301 2.1301 1.1154 1.1154 0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22906.54950569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02149498
PAW double counting = 19093.85474279 -18949.57495331
entropy T*S EENTRO = 0.02976927
eigenvalues EBANDS = -2216.97068062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28424759 eV
energy without entropy = -383.31401686 energy(sigma->0) = -383.29417068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1857210E-01 (-0.5070390E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1792474 magnetization
Broyden mixing:
rms(total) = 0.41286E-01 rms(broyden)= 0.41119E-01
rms(prec ) = 0.53456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.4765 2.4765 1.0866 1.0866 0.9751 0.9751 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22923.20053166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30853314
PAW double counting = 19084.22509686 -18939.90195425
entropy T*S EENTRO = 0.02831608
eigenvalues EBANDS = -2200.63002062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26567548 eV
energy without entropy = -383.29399156 energy(sigma->0) = -383.27511418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1028132E-01 (-0.3419486E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1762860 magnetization
Broyden mixing:
rms(total) = 0.20027E-01 rms(broyden)= 0.19893E-01
rms(prec ) = 0.30715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.9197 2.5579 1.0057 1.0057 1.1011 1.1011 0.9450 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22938.62219832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57698469
PAW double counting = 19082.60566020 -18938.25547180
entropy T*S EENTRO = 0.02896107
eigenvalues EBANDS = -2185.49421499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25539416 eV
energy without entropy = -383.28435523 energy(sigma->0) = -383.26504785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3262805E-02 (-0.9300294E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1736259 magnetization
Broyden mixing:
rms(total) = 0.14798E-01 rms(broyden)= 0.14793E-01
rms(prec ) = 0.22076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
3.2736 2.5017 1.2756 1.2756 1.0510 1.0510 0.9583 0.7556 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22951.56952429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74027660
PAW double counting = 19062.50112764 -18918.13310629
entropy T*S EENTRO = 0.02813195
eigenvalues EBANDS = -2172.73044757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25865697 eV
energy without entropy = -383.28678892 energy(sigma->0) = -383.26803429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9717709E-02 (-0.5130499E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1726816 magnetization
Broyden mixing:
rms(total) = 0.11162E-01 rms(broyden)= 0.11155E-01
rms(prec ) = 0.16131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
3.6427 2.4755 1.6153 1.0185 1.0185 1.1576 1.1576 0.8924 0.8924 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22960.30134885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81071467
PAW double counting = 19047.10071903 -18902.72636739
entropy T*S EENTRO = 0.02748575
eigenvalues EBANDS = -2164.08446287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26837468 eV
energy without entropy = -383.29586042 energy(sigma->0) = -383.27753659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1132902E-01 (-0.2115768E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1725815 magnetization
Broyden mixing:
rms(total) = 0.56139E-02 rms(broyden)= 0.56093E-02
rms(prec ) = 0.92777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
5.2618 2.5190 2.5190 1.0523 1.0523 1.0919 1.0919 0.9298 0.9306 0.9306
0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22967.83157917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85851540
PAW double counting = 19038.12039541 -18893.74279133
entropy T*S EENTRO = 0.02700384
eigenvalues EBANDS = -2156.61613285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27970370 eV
energy without entropy = -383.30670754 energy(sigma->0) = -383.28870498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1018856E-01 (-0.2345556E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1725884 magnetization
Broyden mixing:
rms(total) = 0.47897E-02 rms(broyden)= 0.47875E-02
rms(prec ) = 0.63270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
5.8351 2.7702 2.3974 1.0878 1.0878 1.3036 1.0728 1.0728 0.9787 0.9787
0.7995 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22974.01655722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88738187
PAW double counting = 19032.27733642 -18887.89667651
entropy T*S EENTRO = 0.02665387
eigenvalues EBANDS = -2150.47291567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28989226 eV
energy without entropy = -383.31654613 energy(sigma->0) = -383.29877688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7697588E-02 (-0.1341017E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1725644 magnetization
Broyden mixing:
rms(total) = 0.41075E-02 rms(broyden)= 0.41034E-02
rms(prec ) = 0.50523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
6.0414 2.8042 2.4227 1.3058 1.0948 1.0948 1.1365 1.1365 0.9800 0.9800
0.3994 0.7017 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22975.37660501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87831223
PAW double counting = 19034.78910709 -18890.40756838
entropy T*S EENTRO = 0.02649206
eigenvalues EBANDS = -2149.11221282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29758984 eV
energy without entropy = -383.32408190 energy(sigma->0) = -383.30642053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4088115E-02 (-0.1989829E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1722919 magnetization
Broyden mixing:
rms(total) = 0.29825E-02 rms(broyden)= 0.29820E-02
rms(prec ) = 0.37687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
6.7140 3.2320 2.2823 2.2823 0.9811 0.9811 1.2021 1.2021 1.0082 1.0082
0.8827 0.8827 0.7947 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22975.89776127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87489681
PAW double counting = 19039.56493948 -18895.18325514
entropy T*S EENTRO = 0.02641755
eigenvalues EBANDS = -2148.59180036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30167796 eV
energy without entropy = -383.32809551 energy(sigma->0) = -383.31048381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5462632E-02 (-0.3777726E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1722120 magnetization
Broyden mixing:
rms(total) = 0.14745E-02 rms(broyden)= 0.14732E-02
rms(prec ) = 0.19730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
7.3586 3.6468 2.4364 2.4364 1.0325 1.0325 1.1674 1.1674 1.0305 1.0305
0.9643 0.8596 0.8596 0.8216 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.49294977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86554602
PAW double counting = 19044.82650680 -18900.44387477
entropy T*S EENTRO = 0.02630169
eigenvalues EBANDS = -2147.99355553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30714059 eV
energy without entropy = -383.33344228 energy(sigma->0) = -383.31590782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1933604E-02 (-0.1945390E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1722267 magnetization
Broyden mixing:
rms(total) = 0.11692E-02 rms(broyden)= 0.11677E-02
rms(prec ) = 0.14776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
7.5999 3.8789 2.4826 2.4826 0.9925 0.9925 1.1980 1.1980 1.0636 1.0636
1.0704 0.8879 0.8879 0.3994 0.7764 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.64656360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86172448
PAW double counting = 19045.44789752 -18901.06463706
entropy T*S EENTRO = 0.02624894
eigenvalues EBANDS = -2147.83862946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30907420 eV
energy without entropy = -383.33532314 energy(sigma->0) = -383.31782384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8794758E-03 (-0.3234255E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1721956 magnetization
Broyden mixing:
rms(total) = 0.95773E-03 rms(broyden)= 0.95745E-03
rms(prec ) = 0.11803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7720
7.9266 4.2574 2.5601 2.5601 1.5365 0.9885 0.9885 0.3994 1.2204 1.2204
1.0399 1.0399 0.9730 0.9730 0.8308 0.8308 0.7792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.63206977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85942269
PAW double counting = 19044.70933576 -18900.32606083
entropy T*S EENTRO = 0.02621586
eigenvalues EBANDS = -2147.85168236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30995367 eV
energy without entropy = -383.33616953 energy(sigma->0) = -383.31869229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7167550E-03 (-0.2686637E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1721900 magnetization
Broyden mixing:
rms(total) = 0.51505E-03 rms(broyden)= 0.51486E-03
rms(prec ) = 0.68431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
8.1646 4.9969 2.6566 2.6566 2.1341 1.0000 1.0000 0.3994 1.1942 1.1942
1.0514 1.0514 0.9612 0.9612 0.9258 0.9258 0.8060 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.62138459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85845488
PAW double counting = 19044.01264597 -18899.62936656
entropy T*S EENTRO = 0.02617340
eigenvalues EBANDS = -2147.86207851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31067043 eV
energy without entropy = -383.33684383 energy(sigma->0) = -383.31939490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4298371E-03 (-0.2961289E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1721168 magnetization
Broyden mixing:
rms(total) = 0.44038E-03 rms(broyden)= 0.43987E-03
rms(prec ) = 0.52354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
8.1854 5.2822 2.7038 2.7038 1.7453 1.7453 1.4024 1.0161 1.0161 0.3994
1.0501 1.0501 1.0863 1.0863 0.9506 0.9506 0.8267 0.8267 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.60035182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85855477
PAW double counting = 19043.45230514 -18899.06938311
entropy T*S EENTRO = 0.02613164
eigenvalues EBANDS = -2147.88324186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31110026 eV
energy without entropy = -383.33723190 energy(sigma->0) = -383.31981081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1587891E-03 (-0.8583112E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1721231 magnetization
Broyden mixing:
rms(total) = 0.28890E-03 rms(broyden)= 0.28864E-03
rms(prec ) = 0.34336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
8.3807 5.3635 2.7499 2.5917 2.1520 2.1520 1.0195 1.0195 0.3994 1.1761
1.1761 0.9617 0.9617 0.9979 0.9979 1.0193 1.0193 0.8368 0.8368 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.59919067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85865365
PAW double counting = 19043.11048305 -18898.72753152
entropy T*S EENTRO = 0.02612090
eigenvalues EBANDS = -2147.88467944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31125905 eV
energy without entropy = -383.33737995 energy(sigma->0) = -383.31996602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7247960E-04 (-0.5732603E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1721441 magnetization
Broyden mixing:
rms(total) = 0.31121E-03 rms(broyden)= 0.31105E-03
rms(prec ) = 0.34348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
8.4860 5.5627 3.0053 2.4617 2.4617 2.0390 1.0151 1.0151 1.0412 1.0412
0.3994 1.1710 1.1710 1.0064 1.0064 1.0528 1.0528 0.8315 0.8315 0.7771
0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.60107294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85876127
PAW double counting = 19043.06066717 -18898.67770036
entropy T*S EENTRO = 0.02610881
eigenvalues EBANDS = -2147.88298045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31133153 eV
energy without entropy = -383.33744034 energy(sigma->0) = -383.32003447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4150810E-04 (-0.2159351E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1721485 magnetization
Broyden mixing:
rms(total) = 0.20208E-03 rms(broyden)= 0.20201E-03
rms(prec ) = 0.22652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
8.6875 6.0690 3.5969 2.5075 2.5075 1.9681 1.3325 1.3325 1.0952 1.0952
1.0743 1.0743 0.3994 1.0432 1.0432 0.9199 0.9199 0.9123 0.9123 0.8432
0.8432 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.59443882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85883182
PAW double counting = 19043.10067039 -18898.71767033
entropy T*S EENTRO = 0.02610116
eigenvalues EBANDS = -2147.88975224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31137304 eV
energy without entropy = -383.33747420 energy(sigma->0) = -383.32007343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3430379E-04 (-0.2388701E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1721529 magnetization
Broyden mixing:
rms(total) = 0.13377E-03 rms(broyden)= 0.13363E-03
rms(prec ) = 0.14824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
8.7972 6.2651 3.7224 2.5510 2.5510 2.1314 1.1031 1.1031 0.9948 0.9948
0.3994 1.2922 1.0336 1.0336 1.0638 1.0638 1.0774 1.0060 1.0060 0.8779
0.8779 0.7838 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.57965499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85872396
PAW double counting = 19043.21209453 -18898.82903262
entropy T*S EENTRO = 0.02609490
eigenvalues EBANDS = -2147.90451810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31140735 eV
energy without entropy = -383.33750224 energy(sigma->0) = -383.32010564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8765615E-05 (-0.6117401E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1721529 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16633.66317938
-Hartree energ DENC = -22976.57729346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85870714
PAW double counting = 19043.22292702 -18898.83988144
entropy T*S EENTRO = 0.02609303
eigenvalues EBANDS = -2147.90685338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31141611 eV
energy without entropy = -383.33750914 energy(sigma->0) = -383.32011379
--------------------------------------------------------------------------------------------------------
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 -57.0535 2 -57.1674 3 -57.1118 4 -58.0598 5 -57.9321
6 -58.4169 7 -92.7828 8 -92.8557 9 -92.9764 10 -92.7603
11 -92.7295 12 -93.5919 13 -94.0573 14 -93.5086 15 -93.1890
16 -93.2802 17 -79.1329 18 -79.5502 19 -79.8947 20 -79.5736
21 -79.8949 22 -80.2450 23 -81.0990 24 -80.7206 25 -71.8798
26 -72.0934 27 -72.2551 28 -72.3470 29 -72.7885 30 -72.6057
31 -41.2348 32 -41.1531 33 -43.2406 34 -40.9765 35 -40.9424
36 -41.0065 37 -40.9915 38 -41.0065 39 -41.0252 40 -44.2466
41 -43.9089 42 -39.7844 43 -39.6933 44 -39.7976 45 -39.7952
46 -39.7078 47 -39.7416 48 -42.8160 49 -42.8395 50 -42.9605
51 -42.9741 52 -42.2049 53 -42.1385 54 -43.8098 55 -41.7607
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61 -45.4213 62 -45.1250 63 -40.2524 64 -40.2234 65 -40.2255
66 -40.1970 67 -40.2032 68 -40.2172 69 -43.5208 70 -43.4842
71 -43.2896 72 -43.3113
E-fermi : -5.1059 XC(G=0): -1.0242 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6537 2.00000
2 -25.0256 2.00000
3 -24.5908 2.00000
4 -24.4040 2.00000
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89 -5.7242 2.00011
90 -5.6208 2.00165
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124 0.9660 0.00000
125 0.9905 0.00000
126 1.0248 0.00000
127 1.0581 0.00000
128 1.0781 0.00000
129 1.1118 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
10.148 13.494 0.000 -0.003 -0.002 -0.002 0.009 0.005
13.494 17.942 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.288 -0.002 0.001 8.390 0.004 -0.003
-0.003 -0.004 -0.002 -4.284 -0.002 0.004 8.382 0.004
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0.009 0.012 0.004 8.382 0.004 -0.008 -18.535 -0.007
0.005 0.006 -0.003 0.004 8.378 0.005 -0.007 -18.526
total augmentation occupancy for first ion, spin component: 1
7.379 -3.145 0.051 -0.170 -0.086 0.007 -0.026 -0.014
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0.051 -0.036 1.601 -0.004 -0.002 0.141 0.004 -0.003
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-0.086 0.071 -0.002 -0.011 1.622 -0.003 0.003 0.127
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-0.014 0.008 -0.003 0.003 0.127 -0.000 0.001 0.010
------------------------ 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 4427.17902 6054.20198 6152.26985 1458.89523 992.01206 -2215.96931
Hartree 6181.60802 8107.25443 8687.70040 1204.91636 822.76054 -2028.15260
E(xc) -723.57099 -724.28921 -725.64323 0.75612 0.41783 -0.25141
Local -12542.55948-16139.04669-16875.66001 -2637.80890 -1787.19219 4247.16774
n-local -66.94022 -62.31590 -66.32541 0.26593 0.17563 0.56480
augment 8.43815 9.78067 13.44079 -1.29496 -1.05842 -0.04638
Kinetic 2698.06204 2730.50205 2790.75398 -23.70758 -27.57760 -3.51232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0207097 -11.1499118 -10.7008766 2.0221989 -0.4621482 -0.1994739
in kB -0.8937852 -1.9849040 -1.9049669 0.3599912 -0.0822715 -0.0355103
external PRESSURE = -1.5945520 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.12063 11.64298 6.17171 -0.139663 -0.062210 0.085153
11.02165 9.40178 8.35058 0.018770 -0.014345 0.019545
13.73222 10.08824 5.88796 -0.157085 -0.075497 -0.025810
18.67755 12.24569 5.27368 0.267098 0.102315 -0.137973
17.63304 10.33968 7.56404 0.092076 -0.054513 0.012179
18.96108 14.33445 7.58927 0.068353 0.029888 0.001591
10.44679 11.10693 7.83149 -0.161480 -0.057588 0.023597
12.96119 11.78844 6.10823 0.055986 -0.356061 -0.129157
7.28667 11.16323 8.34519 0.014284 -0.137657 0.002327
6.03806 9.43395 10.46659 -0.038507 -0.000686 -0.027500
6.72618 8.24563 7.72652 -0.036020 0.026564 0.002579
17.39357 11.01068 5.84651 0.026255 0.071963 -0.052551
18.47980 14.01884 5.81201 -0.013578 0.071928 0.065331
17.10389 8.49843 3.75594 -0.000820 0.083957 0.011401
16.16939 5.79560 4.73645 -0.007078 -0.001774 0.053749
19.11061 6.41111 4.76380 0.035748 -0.008486 0.049094
10.84833 12.24018 8.97359 -0.029576 -0.008858 -0.018051
8.79777 11.06043 7.73052 0.064421 0.043572 0.011116
13.38457 12.46415 7.58923 -0.029261 0.061060 0.023970
13.32187 12.82174 4.85642 0.008854 0.043436 -0.014200
16.00658 11.90075 5.78118 -0.374275 0.097327 0.034360
17.28497 9.74129 4.81696 0.117463 -0.056637 0.027303
16.84030 14.35088 5.64643 -0.060241 -0.075849 -0.052189
19.27532 15.02445 4.75874 0.157606 0.021032 0.084290
6.70461 9.59737 8.85416 -0.001043 0.072836 -0.011185
6.54394 8.66389 6.06836 0.016867 -0.002531 -0.002922
4.52535 10.21360 10.77224 0.004416 -0.003578 0.021973
17.47501 6.93605 4.40302 -0.013034 -0.074084 0.029690
20.34352 7.32995 3.99357 -0.001210 0.021568 0.005472
15.45667 4.92715 3.43073 0.048894 0.044837 0.004243
10.82188 10.92975 5.38704 -0.054267 -0.030854 -0.012810
10.66869 12.61210 5.91505 -0.061086 0.099496 0.001739
11.74610 12.59856 8.81833 0.023428 0.001225 0.017837
10.76501 8.62898 7.60901 -0.000859 0.023779 0.010749
10.54898 9.12247 9.30469 -0.021744 0.005978 -0.002247
12.11142 9.37907 8.50517 -0.032104 0.007592 0.005924
14.81992 10.15635 5.85665 -0.099381 -0.118532 -0.014853
13.39905 9.61653 4.95272 -0.060026 0.050362 -0.112566
13.45337 9.39978 6.69495 -0.082329 0.006989 0.130340
14.30621 12.75523 7.66877 0.088031 -0.075347 0.010411
14.25243 12.80265 4.58074 0.062160 -0.104122 -0.054667
7.24553 12.04889 9.54701 -0.026741 0.021191 0.014709
6.42743 11.72565 7.26585 -0.026507 0.021384 -0.003705
5.83900 7.97227 10.68098 0.006119 -0.009034 0.012863
6.98617 10.01814 11.45501 0.009173 0.004762 0.009748
8.02359 7.51351 7.81552 0.007867 -0.006503 -0.001931
5.59686 7.35555 8.12695 0.001063 -0.011151 -0.001042
7.35543 8.96383 5.53328 -0.008739 0.004899 0.011081
5.70651 9.13956 5.74055 0.005841 0.000945 0.001619
4.50350 11.20695 10.99170 0.000877 -0.002949 -0.002612
3.68642 9.93806 10.26599 0.008957 0.006343 0.004910
19.70155 11.92702 5.49919 0.238199 -0.052432 0.175600
18.63519 12.24251 4.17270 -0.100889 0.052014 -0.148612
16.16946 12.87506 5.69981 -0.044629 0.027849 -0.007308
18.57576 9.78349 7.63812 0.111731 -0.081021 0.053840
16.82057 9.64394 7.81895 -0.042374 0.009706 -0.002801
17.64820 11.13635 8.32129 -0.006416 0.031535 0.004830
18.78586 15.38684 7.86467 0.058741 -0.007963 0.015091
20.02365 14.10166 7.75159 0.036240 0.040860 0.076974
18.37210 13.71583 8.28712 0.031981 0.014117 -0.110041
16.47844 15.24648 5.59630 0.077696 0.095583 -0.017794
19.79987 15.74295 5.14377 0.041158 0.033788 -0.045476
15.68061 8.44945 3.32809 -0.094314 0.007008 -0.018474
17.97760 8.79992 2.59117 0.049546 0.021474 -0.046176
16.76485 4.77441 5.65060 0.011865 0.027137 -0.014968
15.06003 6.54473 5.38444 -0.022233 0.023726 0.000687
19.39457 6.52493 6.22610 0.007333 0.007009 -0.002397
19.22402 4.98191 4.33870 -0.033974 0.037210 -0.010332
20.75071 8.14112 4.44916 0.013067 -0.001106 -0.009348
20.43347 7.38621 2.98305 0.002582 0.009196 -0.005782
14.78150 5.38080 2.82054 -0.019514 0.011093 -0.012684
15.97503 4.21173 2.92684 0.010249 -0.005166 0.002249
-----------------------------------------------------------------------------------
total drift: -0.001333 -0.016590 -0.014487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3114161108 eV
energy without entropy= -383.3375091432 energy(sigma->0) = -383.32011379
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.505 0.013 2.190
2 0.672 1.503 0.017 2.192
3 0.674 1.510 0.017 2.201
4 0.673 1.500 0.014 2.187
5 0.672 1.510 0.017 2.199
6 0.671 1.505 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.673 0.962 0.318 1.953
9 0.674 0.967 0.276 1.917
10 0.679 0.982 0.237 1.898
11 0.679 0.980 0.237 1.896
12 0.665 0.970 0.346 1.982
13 0.673 0.960 0.318 1.950
14 0.672 0.966 0.277 1.915
15 0.678 0.980 0.235 1.893
16 0.679 0.979 0.239 1.897
17 1.245 2.945 0.011 4.201
18 1.233 2.981 0.004 4.218
19 1.244 2.947 0.010 4.201
20 1.247 2.942 0.011 4.200
21 1.244 2.966 0.010 4.220
22 1.229 2.988 0.004 4.221
23 1.236 2.973 0.009 4.218
24 1.246 2.944 0.011 4.201
25 0.975 2.190 0.006 3.172
26 0.962 2.240 0.014 3.215
27 0.964 2.232 0.014 3.210
28 0.974 2.195 0.006 3.175
29 0.959 2.243 0.013 3.216
30 0.963 2.236 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.162
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 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 0.153
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 0.161 0.002 0.000 0.163
53 0.159 0.002 0.000 0.161
54 0.144 0.006 0.000 0.151
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.160 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.153 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 55.87 3.05 92.02
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 309.902
User time (sec): 305.248
System time (sec): 4.654
Elapsed time (sec): 310.059
Maximum memory used (kb): 2888096.
Average memory used (kb): N/A
Minor page faults: 217019
Major page faults: 0
Voluntary context switches: 3833