iterations/neb0_image02_iter34_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 05:15:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.662- 69 1.02 70 1.03 16 1.71
30 0.616 0.256 0.343- 72 1.01 71 1.02 15 1.73
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.234- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.03
71 0.641 0.268 0.299- 30 1.02
72 0.625 0.219 0.384- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205119220 0.528824230 0.309756700
0.257029790 0.398530710 0.261216060
0.126814790 0.457471670 0.211158150
0.655158960 0.637218250 0.502729400
0.558623690 0.579408810 0.504639550
0.605131870 0.774333690 0.502781400
0.258985910 0.491697590 0.268091480
0.158364130 0.537187110 0.228894900
0.350536730 0.541032170 0.344231450
0.439641610 0.476281900 0.344576930
0.364988410 0.423873580 0.468679680
0.615659030 0.573282180 0.455201430
0.652697400 0.723849300 0.457963980
0.645995740 0.420739960 0.451481330
0.581168230 0.319305320 0.380885280
0.575957030 0.365050010 0.575616350
0.271581290 0.524451960 0.170082870
0.299136640 0.511970230 0.338892650
0.182754050 0.562844700 0.134431700
0.123074400 0.598304470 0.256158150
0.612988720 0.581671720 0.345538030
0.635516940 0.498650490 0.479227580
0.648403160 0.712988400 0.347426050
0.700252930 0.765367900 0.473308430
0.385329620 0.478151890 0.385856020
0.335684330 0.461460010 0.554033530
0.461631040 0.555988950 0.350635590
0.600692760 0.368438280 0.469374640
0.611094400 0.383919140 0.662160620
0.615904220 0.256356540 0.343146460
0.193505080 0.500205260 0.368215360
0.213018850 0.579664430 0.333801010
0.246185210 0.544936640 0.139321270
0.251842320 0.375358860 0.326920080
0.288736030 0.379442760 0.234476000
0.230259270 0.381564470 0.216418810
0.100340540 0.463782170 0.161012190
0.111223530 0.439771480 0.273312610
0.149215200 0.417646500 0.187546110
0.164268820 0.586177280 0.091456190
0.094676360 0.585857400 0.282074920
0.366955000 0.561056620 0.254458200
0.349379210 0.599802760 0.405247930
0.463636830 0.423888360 0.397176270
0.441737200 0.458890490 0.247914960
0.333546770 0.374736420 0.428201950
0.404445660 0.389534560 0.507764470
0.304081250 0.477937690 0.542780550
0.351571010 0.492105710 0.597845130
0.484613040 0.570945320 0.304951530
0.467271530 0.578378810 0.410508780
0.651060710 0.638662060 0.575805310
0.689266250 0.618635560 0.490191270
0.625541270 0.623824960 0.323472310
0.558583740 0.569700740 0.576834060
0.536772030 0.542234420 0.472789780
0.544076700 0.629218100 0.493322330
0.604389190 0.824720650 0.473252190
0.607173530 0.779907180 0.575726090
0.573056080 0.750199350 0.487608710
0.656503120 0.750343340 0.309451310
0.700658890 0.800250730 0.518166660
0.657457450 0.415638020 0.354550930
0.685196400 0.400357950 0.506286200
0.539298990 0.287576050 0.413809280
0.572910870 0.362276580 0.301317170
0.538635970 0.414235320 0.582458760
0.558874360 0.295444510 0.587724110
0.617601190 0.432732770 0.677835650
0.638295600 0.354747550 0.676237770
0.640510380 0.267582960 0.299078280
0.625389370 0.218678980 0.384309280
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)
0.20511922 0.52882423 0.30975670
0.25702979 0.39853071 0.26121606
0.12681479 0.45747167 0.21115815
0.65515896 0.63721825 0.50272940
0.55862369 0.57940881 0.50463955
0.60513187 0.77433369 0.50278140
0.25898591 0.49169759 0.26809148
0.15836413 0.53718711 0.22889490
0.35053673 0.54103217 0.34423145
0.43964161 0.47628190 0.34457693
0.36498841 0.42387358 0.46867968
0.61565903 0.57328218 0.45520143
0.65269740 0.72384930 0.45796398
0.64599574 0.42073996 0.45148133
0.58116823 0.31930532 0.38088528
0.57595703 0.36505001 0.57561635
0.27158129 0.52445196 0.17008287
0.29913664 0.51197023 0.33889265
0.18275405 0.56284470 0.13443170
0.12307440 0.59830447 0.25615815
0.61298872 0.58167172 0.34553803
0.63551694 0.49865049 0.47922758
0.64840316 0.71298840 0.34742605
0.70025293 0.76536790 0.47330843
0.38532962 0.47815189 0.38585602
0.33568433 0.46146001 0.55403353
0.46163104 0.55598895 0.35063559
0.60069276 0.36843828 0.46937464
0.61109440 0.38391914 0.66216062
0.61590422 0.25635654 0.34314646
0.19350508 0.50020526 0.36821536
0.21301885 0.57966443 0.33380101
0.24618521 0.54493664 0.13932127
0.25184232 0.37535886 0.32692008
0.28873603 0.37944276 0.23447600
0.23025927 0.38156447 0.21641881
0.10034054 0.46378217 0.16101219
0.11122353 0.43977148 0.27331261
0.14921520 0.41764650 0.18754611
0.16426882 0.58617728 0.09145619
0.09467636 0.58585740 0.28207492
0.36695500 0.56105662 0.25445820
0.34937921 0.59980276 0.40524793
0.46363683 0.42388836 0.39717627
0.44173720 0.45889049 0.24791496
0.33354677 0.37473642 0.42820195
0.40444566 0.38953456 0.50776447
0.30408125 0.47793769 0.54278055
0.35157101 0.49210571 0.59784513
0.48461304 0.57094532 0.30495153
0.46727153 0.57837881 0.41050878
0.65106071 0.63866206 0.57580531
0.68926625 0.61863556 0.49019127
0.62554127 0.62382496 0.32347231
0.55858374 0.56970074 0.57683406
0.53677203 0.54223442 0.47278978
0.54407670 0.62921810 0.49332233
0.60438919 0.82472065 0.47325219
0.60717353 0.77990718 0.57572609
0.57305608 0.75019935 0.48760871
0.65650312 0.75034334 0.30945131
0.70065889 0.80025073 0.51816666
0.65745745 0.41563802 0.35455093
0.68519640 0.40035795 0.50628620
0.53929899 0.28757605 0.41380928
0.57291087 0.36227658 0.30131717
0.53863597 0.41423532 0.58245876
0.55887436 0.29544451 0.58772411
0.61760119 0.43273277 0.67783565
0.63829560 0.35474755 0.67623777
0.64051038 0.26758296 0.29907828
0.62538937 0.21867898 0.38430928
position of ions in cartesian coordinates (Angst):
6.15357660 10.57648460 4.64635050
7.71089370 7.97061420 3.91824090
3.80444370 9.14943340 3.16737225
19.65476880 12.74436500 7.54094100
16.75871070 11.58817620 7.56959325
18.15395610 15.48667380 7.54172100
7.76957730 9.83395180 4.02137220
4.75092390 10.74374220 3.43342350
10.51610190 10.82064340 5.16347175
13.18924830 9.52563800 5.16865395
10.94965230 8.47747160 7.03019520
18.46977090 11.46564360 6.82802145
19.58092200 14.47698600 6.86945970
19.37987220 8.41479920 6.77221995
17.43504690 6.38610640 5.71327920
17.27871090 7.30100020 8.63424525
8.14743870 10.48903920 2.55124305
8.97409920 10.23940460 5.08338975
5.48262150 11.25689400 2.01647550
3.69223200 11.96608940 3.84237225
18.38966160 11.63343440 5.18307045
19.06550820 9.97300980 7.18841370
19.45209480 14.25976800 5.21139075
21.00758790 15.30735800 7.09962645
11.55988860 9.56303780 5.78784030
10.07052990 9.22920020 8.31050295
13.84893120 11.11977900 5.25953385
18.02078280 7.36876560 7.04061960
18.33283200 7.67838280 9.93240930
18.47712660 5.12713080 5.14719690
5.80515240 10.00410520 5.52323040
6.39056550 11.59328860 5.00701515
7.38555630 10.89873280 2.08981905
7.55526960 7.50717720 4.90380120
8.66208090 7.58885520 3.51714000
6.90777810 7.63128940 3.24628215
3.01021620 9.27564340 2.41518285
3.33670590 8.79542960 4.09968915
4.47645600 8.35293000 2.81319165
4.92806460 11.72354560 1.37184285
2.84029080 11.71714800 4.23112380
11.00865000 11.22113240 3.81687300
10.48137630 11.99605520 6.07871895
13.90910490 8.47776720 5.95764405
13.25211600 9.17780980 3.71872440
10.00640310 7.49472840 6.42302925
12.13336980 7.79069120 7.61646705
9.12243750 9.55875380 8.14170825
10.54713030 9.84211420 8.96767695
14.53839120 11.41890640 4.57427295
14.01814590 11.56757620 6.15763170
19.53182130 12.77324120 8.63707965
20.67798750 12.37271120 7.35286905
18.76623810 12.47649920 4.85208465
16.75751220 11.39401480 8.65251090
16.10316090 10.84468840 7.09184670
16.32230100 12.58436200 7.39983495
18.13167570 16.49441300 7.09878285
18.21520590 15.59814360 8.63589135
17.19168240 15.00398700 7.31413065
19.69509360 15.00686680 4.64176965
21.01976670 16.00501460 7.77249990
19.72372350 8.31276040 5.31826395
20.55589200 8.00715900 7.59429300
16.17896970 5.75152100 6.20713920
17.18732610 7.24553160 4.51975755
16.15907910 8.28470640 8.73688140
16.76623080 5.90889020 8.81586165
18.52803570 8.65465540 10.16753475
19.14886800 7.09495100 10.14356655
19.21531140 5.35165920 4.48617420
18.76168110 4.37357960 5.76463920
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2391
Maximum index for augmentation-charges 1426 (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 : 330
total energy-change (2. order) : 0.1447895E+04 (-0.4419281E+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 = 13990.57080977
-Hartree energ DENC = -19509.16854994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76938712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00931996
eigenvalues EBANDS = -1103.13634938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.89456971 eV
energy without entropy = 1447.88524975 energy(sigma->0) = 1447.89146306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223548E+04 (-0.1146798E+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 = 13990.57080977
-Hartree energ DENC = -19509.16854994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76938712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05611789
eigenvalues EBANDS = -2326.73153862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.34617841 eV
energy without entropy = 224.29006052 energy(sigma->0) = 224.32747244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872363E+03 (-0.5840989E+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 = 13990.57080977
-Hartree energ DENC = -19509.16854994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76938712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03531978
eigenvalues EBANDS = -2913.94699310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.89007418 eV
energy without entropy = -362.92539396 energy(sigma->0) = -362.90184744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7055776E+02 (-0.7032209E+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 = 13990.57080977
-Hartree energ DENC = -19509.16854994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76938712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928470
eigenvalues EBANDS = -2984.50872174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44783790 eV
energy without entropy = -433.48712260 energy(sigma->0) = -433.46093280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583685E+01 (-0.1581094E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2849146 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -19509.16854994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76938712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951389
eigenvalues EBANDS = -2986.09263574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03152270 eV
energy without entropy = -435.07103660 energy(sigma->0) = -435.04469400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594961E+02 (-0.1480135E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3906811 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -19937.89809592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07352698
PAW double counting = 10124.11710462 -9978.62541490
entropy T*S EENTRO = 0.04906419
eigenvalues EBANDS = -2531.61061582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08191548 eV
energy without entropy = -389.13097967 energy(sigma->0) = -389.09827021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470572E+01 (-0.1324604E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0999268 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20080.61572907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28204404
PAW double counting = 15017.04441244 -14872.27350432
entropy T*S EENTRO = 0.03305377
eigenvalues EBANDS = -2392.89413585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61134362 eV
energy without entropy = -385.64439739 energy(sigma->0) = -385.62236155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1473016E+01 (-0.2056836E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1955301 magnetization
Broyden mixing:
rms(total) = 0.42799E+00 rms(broyden)= 0.42792E+00
rms(prec ) = 0.44719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2747 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20154.10934088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28966910
PAW double counting = 17248.41351606 -17103.85391466
entropy T*S EENTRO = 0.04577691
eigenvalues EBANDS = -2321.73654997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13832807 eV
energy without entropy = -384.18410498 energy(sigma->0) = -384.15358704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5538886E+00 (-0.1070391E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1668287 magnetization
Broyden mixing:
rms(total) = 0.11621E+00 rms(broyden)= 0.11608E+00
rms(prec ) = 0.13539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.2993 1.1173 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20236.84832678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47328341
PAW double counting = 18927.49559395 -18783.24305691
entropy T*S EENTRO = 0.03633207
eigenvalues EBANDS = -2242.31078057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58443947 eV
energy without entropy = -383.62077154 energy(sigma->0) = -383.59655016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5891540E-01 (-0.2224875E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1583384 magnetization
Broyden mixing:
rms(total) = 0.11926E+00 rms(broyden)= 0.11904E+00
rms(prec ) = 0.13711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.3163 1.0633 1.0633 0.7153 0.7153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20255.09124796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95064513
PAW double counting = 18993.96563115 -18849.68119834
entropy T*S EENTRO = 0.05562082
eigenvalues EBANDS = -2224.53749023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52552407 eV
energy without entropy = -383.58114489 energy(sigma->0) = -383.54406434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1673658E-01 (-0.3922190E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1542227 magnetization
Broyden mixing:
rms(total) = 0.10878E+00 rms(broyden)= 0.10844E+00
rms(prec ) = 0.12658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.2521 1.3289 1.0993 1.0993 0.9086 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20261.01322940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08324710
PAW double counting = 19011.75037039 -18867.44871338
entropy T*S EENTRO = 0.05405943
eigenvalues EBANDS = -2218.74703701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50878749 eV
energy without entropy = -383.56284692 energy(sigma->0) = -383.52680730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2342241E-02 (-0.3919475E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1584402 magnetization
Broyden mixing:
rms(total) = 0.11226E+00 rms(broyden)= 0.11195E+00
rms(prec ) = 0.12637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.1561 1.7469 1.0606 1.0606 0.6852 0.6852 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20276.18711166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31176042
PAW double counting = 18996.42132462 -18852.05691911
entropy T*S EENTRO = 0.04746666
eigenvalues EBANDS = -2203.85548154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50644525 eV
energy without entropy = -383.55391191 energy(sigma->0) = -383.52226747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3894542E-01 (-0.3427447E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1551916 magnetization
Broyden mixing:
rms(total) = 0.63637E-01 rms(broyden)= 0.63525E-01
rms(prec ) = 0.75525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.0200 2.0200 1.0744 1.0744 0.6054 0.6054 0.4735 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20284.08633529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46284123
PAW double counting = 18990.22848634 -18845.84699939
entropy T*S EENTRO = 0.05061477
eigenvalues EBANDS = -2196.08862286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46749983 eV
energy without entropy = -383.51811460 energy(sigma->0) = -383.48437142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5270667E-02 (-0.1299692E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1536322 magnetization
Broyden mixing:
rms(total) = 0.50657E-01 rms(broyden)= 0.50610E-01
rms(prec ) = 0.62775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
2.2748 2.2748 1.0889 1.0889 0.7067 0.7067 0.5990 0.5990 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20289.94386124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55716291
PAW double counting = 18983.35213978 -18838.95587697
entropy T*S EENTRO = 0.05220039
eigenvalues EBANDS = -2190.33650939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46222916 eV
energy without entropy = -383.51442955 energy(sigma->0) = -383.47962929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5222353E-02 (-0.2934269E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1501600 magnetization
Broyden mixing:
rms(total) = 0.47580E-01 rms(broyden)= 0.47401E-01
rms(prec ) = 0.56537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.6110 2.6110 1.1355 1.1355 1.0279 0.6404 0.6404 0.4991 0.4991 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20305.04471256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79550879
PAW double counting = 18966.46702612 -18822.03868852
entropy T*S EENTRO = 0.05044605
eigenvalues EBANDS = -2175.49910206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45700681 eV
energy without entropy = -383.50745286 energy(sigma->0) = -383.47382216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3242558E-02 (-0.1964986E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1495150 magnetization
Broyden mixing:
rms(total) = 0.22594E-01 rms(broyden)= 0.22437E-01
rms(prec ) = 0.29483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
3.0114 2.5722 1.1160 1.1160 1.0326 0.7470 0.7470 0.5849 0.5849 0.4030
0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20317.10003374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97371554
PAW double counting = 18958.83433942 -18814.38336772
entropy T*S EENTRO = 0.04952144
eigenvalues EBANDS = -2163.64045456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45376425 eV
energy without entropy = -383.50328569 energy(sigma->0) = -383.47027140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4706132E-02 (-0.4998493E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1485066 magnetization
Broyden mixing:
rms(total) = 0.15998E-01 rms(broyden)= 0.15981E-01
rms(prec ) = 0.21856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
3.3834 2.5291 1.1642 1.1642 1.0586 0.9553 0.9553 0.5951 0.5951 0.6178
0.4284 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20323.97599307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04839056
PAW double counting = 18945.39300875 -18800.93454427
entropy T*S EENTRO = 0.05006467
eigenvalues EBANDS = -2156.85191238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45847038 eV
energy without entropy = -383.50853505 energy(sigma->0) = -383.47515861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9677527E-02 (-0.2116100E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1479249 magnetization
Broyden mixing:
rms(total) = 0.93686E-02 rms(broyden)= 0.93603E-02
rms(prec ) = 0.13802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
4.1256 2.5083 2.2230 1.1075 1.0439 1.0439 0.8804 0.8804 0.5950 0.5950
0.6414 0.4214 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20331.85190015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10792466
PAW double counting = 18929.14174986 -18784.67803676
entropy T*S EENTRO = 0.04984438
eigenvalues EBANDS = -2149.05024526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46814791 eV
energy without entropy = -383.51799229 energy(sigma->0) = -383.48476270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1395900E-01 (-0.3582264E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1469075 magnetization
Broyden mixing:
rms(total) = 0.11615E-01 rms(broyden)= 0.11592E-01
rms(prec ) = 0.13486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
4.7353 2.5177 2.3269 1.3179 0.9953 0.9953 1.0478 1.0478 0.5986 0.5986
0.6756 0.6756 0.4186 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20340.96784278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16443605
PAW double counting = 18916.74516481 -18772.28221092
entropy T*S EENTRO = 0.04987461
eigenvalues EBANDS = -2140.00404406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48210691 eV
energy without entropy = -383.53198152 energy(sigma->0) = -383.49873178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6943824E-02 (-0.1440777E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1479239 magnetization
Broyden mixing:
rms(total) = 0.72125E-02 rms(broyden)= 0.71801E-02
rms(prec ) = 0.82990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
5.0349 2.4548 2.4548 1.2853 1.0777 1.0777 1.0892 1.0892 0.5992 0.5992
0.6803 0.6803 0.5368 0.4204 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20343.84125239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16884946
PAW double counting = 18915.33391427 -18770.86884517
entropy T*S EENTRO = 0.05006229
eigenvalues EBANDS = -2137.14429455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48905074 eV
energy without entropy = -383.53911302 energy(sigma->0) = -383.50573817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3946587E-02 (-0.2593999E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1476346 magnetization
Broyden mixing:
rms(total) = 0.51857E-02 rms(broyden)= 0.51827E-02
rms(prec ) = 0.60497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
5.7255 2.3982 2.3982 1.9021 1.2483 1.2483 0.9307 0.9307 0.8350 0.8350
0.5980 0.5980 0.7148 0.7148 0.4193 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20344.92016148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17054595
PAW double counting = 18919.24443825 -18774.77927290
entropy T*S EENTRO = 0.04996067
eigenvalues EBANDS = -2136.07102316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49299732 eV
energy without entropy = -383.54295799 energy(sigma->0) = -383.50965088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6133921E-02 (-0.3910811E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1476935 magnetization
Broyden mixing:
rms(total) = 0.46101E-02 rms(broyden)= 0.46047E-02
rms(prec ) = 0.53130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
6.7066 2.9509 2.3419 1.5945 1.5945 1.0990 1.0990 1.1612 0.5981 0.5981
0.7944 0.7944 0.8979 0.6888 0.6888 0.4192 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20346.33490256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16654276
PAW double counting = 18925.19228090 -18780.72532347
entropy T*S EENTRO = 0.05003331
eigenvalues EBANDS = -2134.66027755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49913124 eV
energy without entropy = -383.54916455 energy(sigma->0) = -383.51580901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3367406E-02 (-0.1608191E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1473867 magnetization
Broyden mixing:
rms(total) = 0.21441E-02 rms(broyden)= 0.21358E-02
rms(prec ) = 0.25673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
6.9531 3.0323 2.3747 1.6963 1.6963 1.1628 1.0985 1.0985 0.5980 0.5980
0.8567 0.8567 0.7834 0.7834 0.7128 0.7128 0.4193 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.07173383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16361513
PAW double counting = 18926.86445940 -18782.39742973
entropy T*S EENTRO = 0.04992530
eigenvalues EBANDS = -2133.92385029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50249865 eV
energy without entropy = -383.55242395 energy(sigma->0) = -383.51914042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1654870E-02 (-0.6363240E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1472696 magnetization
Broyden mixing:
rms(total) = 0.11835E-02 rms(broyden)= 0.11760E-02
rms(prec ) = 0.15709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
7.2805 3.6443 2.3121 1.8666 1.8666 1.3514 1.1983 1.1983 0.5980 0.5980
0.9765 0.9765 0.8676 0.8676 0.7183 0.7183 0.6868 0.4193 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.20463752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16097074
PAW double counting = 18927.20069923 -18782.73397666
entropy T*S EENTRO = 0.04999050
eigenvalues EBANDS = -2133.78971516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50415352 eV
energy without entropy = -383.55414402 energy(sigma->0) = -383.52081702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2367465E-02 (-0.1278643E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1471887 magnetization
Broyden mixing:
rms(total) = 0.10858E-02 rms(broyden)= 0.10840E-02
rms(prec ) = 0.12661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
7.8162 4.1190 2.4147 2.4147 1.5442 1.5442 1.1039 1.1039 1.0602 0.9539
0.9539 0.5980 0.5980 0.8019 0.8019 0.7969 0.7092 0.7092 0.4193 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.37796867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15558008
PAW double counting = 18929.08767326 -18784.62116486
entropy T*S EENTRO = 0.04995158
eigenvalues EBANDS = -2133.61310773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50652098 eV
energy without entropy = -383.55647256 energy(sigma->0) = -383.52317151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7559303E-03 (-0.2599090E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1471834 magnetization
Broyden mixing:
rms(total) = 0.57733E-03 rms(broyden)= 0.57621E-03
rms(prec ) = 0.69886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
8.0642 4.5306 2.6054 2.6054 1.6989 1.6989 1.2052 1.2052 1.0905 1.0661
1.0661 0.5980 0.5980 0.8838 0.8838 0.2640 0.4193 0.7835 0.7835 0.6908
0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.45474043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15405134
PAW double counting = 18929.02111211 -18784.55438961
entropy T*S EENTRO = 0.04994474
eigenvalues EBANDS = -2133.53577044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50727691 eV
energy without entropy = -383.55722165 energy(sigma->0) = -383.52392516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5659077E-03 (-0.2848330E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1472339 magnetization
Broyden mixing:
rms(total) = 0.51025E-03 rms(broyden)= 0.50946E-03
rms(prec ) = 0.58063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6088
8.2188 5.1313 2.6047 2.6047 1.6270 1.6270 1.5981 1.1666 1.1666 1.0703
1.0703 0.5980 0.5980 0.2640 0.4193 0.8615 0.8615 0.8639 0.8639 0.7652
0.7064 0.7064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.48905369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15299327
PAW double counting = 18927.61536305 -18783.14845020
entropy T*S EENTRO = 0.04994847
eigenvalues EBANDS = -2133.50115909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50784282 eV
energy without entropy = -383.55779130 energy(sigma->0) = -383.52449231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1718136E-03 (-0.3887251E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1472206 magnetization
Broyden mixing:
rms(total) = 0.43656E-03 rms(broyden)= 0.43571E-03
rms(prec ) = 0.48937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
8.4685 5.3240 2.8409 2.5141 1.9259 1.9259 1.2016 1.2016 1.1829 1.1829
1.1125 1.1125 0.5980 0.5980 0.2640 0.8868 0.8868 0.4193 0.8447 0.8447
0.7858 0.7023 0.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.51874326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15352347
PAW double counting = 18927.66640509 -18783.19979044
entropy T*S EENTRO = 0.04995659
eigenvalues EBANDS = -2133.47188144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50801464 eV
energy without entropy = -383.55797122 energy(sigma->0) = -383.52466683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8810492E-04 (-0.3536120E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1472310 magnetization
Broyden mixing:
rms(total) = 0.36075E-03 rms(broyden)= 0.35861E-03
rms(prec ) = 0.40454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
8.4686 5.6972 3.0737 2.3439 2.3439 1.6215 1.6215 1.1429 1.1429 1.2427
0.5980 0.5980 0.2640 1.0648 1.0648 0.4193 0.9353 0.9353 0.8613 0.8613
0.8365 0.8365 0.7041 0.7041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.53834877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15350048
PAW double counting = 18927.69865253 -18783.23208126
entropy T*S EENTRO = 0.04995539
eigenvalues EBANDS = -2133.45229647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50810274 eV
energy without entropy = -383.55805813 energy(sigma->0) = -383.52475454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5879507E-04 (-0.2029944E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1472204 magnetization
Broyden mixing:
rms(total) = 0.16859E-03 rms(broyden)= 0.16815E-03
rms(prec ) = 0.18946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
8.5964 6.0132 3.3567 2.4203 2.4203 1.8923 1.8923 1.1786 1.1786 1.1460
1.1460 1.1062 1.1062 0.5980 0.5980 0.2640 0.8899 0.8899 0.4193 0.8418
0.8418 0.8264 0.7650 0.6994 0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.54167761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15344652
PAW double counting = 18927.63558757 -18783.16901935
entropy T*S EENTRO = 0.04995629
eigenvalues EBANDS = -2133.44897032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50816154 eV
energy without entropy = -383.55811783 energy(sigma->0) = -383.52481363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3891966E-04 (-0.1357552E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1472103 magnetization
Broyden mixing:
rms(total) = 0.16443E-03 rms(broyden)= 0.16383E-03
rms(prec ) = 0.18128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
8.6694 6.1752 3.6717 2.4413 2.4413 1.7927 1.7927 1.1999 1.1999 1.1923
1.1923 0.5980 0.5980 0.2640 1.0550 1.0550 0.9467 0.9467 0.4193 0.8455
0.8455 0.8781 0.8781 0.8361 0.7028 0.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.55196256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15353000
PAW double counting = 18927.71158643 -18783.24499739
entropy T*S EENTRO = 0.04995432
eigenvalues EBANDS = -2133.43882662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50820046 eV
energy without entropy = -383.55815478 energy(sigma->0) = -383.52485190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1617085E-04 (-0.6540500E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1472088 magnetization
Broyden mixing:
rms(total) = 0.80298E-04 rms(broyden)= 0.80228E-04
rms(prec ) = 0.91536E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
8.7551 6.3101 3.8810 2.5114 2.5114 1.7873 1.7873 1.3230 1.3230 1.1780
1.1780 1.3702 0.5980 0.5980 0.2640 1.0674 1.0674 0.4193 0.8990 0.8990
0.8513 0.8513 0.9363 0.8410 0.8410 0.7027 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.55921492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15354311
PAW double counting = 18927.68367475 -18783.21705723
entropy T*S EENTRO = 0.04995061
eigenvalues EBANDS = -2133.43162831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50821663 eV
energy without entropy = -383.55816724 energy(sigma->0) = -383.52486683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1008877E-04 (-0.4119488E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1472159 magnetization
Broyden mixing:
rms(total) = 0.51723E-04 rms(broyden)= 0.51452E-04
rms(prec ) = 0.59392E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
8.8670 6.7339 4.3824 2.7659 2.4815 2.1443 1.6075 1.6075 1.2214 1.2214
1.3425 1.1668 1.1668 0.5980 0.5980 0.2640 1.0351 1.0351 0.4193 0.8976
0.8976 0.8600 0.8600 0.8980 0.8980 0.8214 0.7028 0.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.56080790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15347667
PAW double counting = 18927.65159023 -18783.18494841
entropy T*S EENTRO = 0.04994998
eigenvalues EBANDS = -2133.43000265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50822671 eV
energy without entropy = -383.55817669 energy(sigma->0) = -383.52487671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8139445E-05 (-0.2880538E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1472159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57080977
-Hartree energ DENC = -20347.56259538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15347163
PAW double counting = 18927.72999148 -18783.26333608
entropy T*S EENTRO = 0.04995121
eigenvalues EBANDS = -2133.42823307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50823485 eV
energy without entropy = -383.55818606 energy(sigma->0) = -383.52488526
--------------------------------------------------------------------------------------------------------
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 -57.5966 2 -57.4266 3 -57.9738 4 -57.6498 5 -57.5668
6 -58.0243 7 -93.0787 8 -93.5299 9 -93.0523 10 -92.7899
11 -92.7764 12 -93.1773 13 -93.5766 14 -93.1394 15 -92.8162
16 -92.7882 17 -79.3792 18 -79.7142 19 -80.4352 20 -80.2541
21 -79.4980 22 -79.8211 23 -80.4921 24 -80.2999 25 -71.9800
26 -72.2280 27 -72.2577 28 -71.9420 29 -72.1765 30 -72.3237
31 -41.7148 32 -41.6216 33 -43.4236 34 -41.2231 35 -41.1788
36 -41.2839 37 -41.7692 38 -41.8036 39 -41.7392 40 -44.7621
41 -44.6976 42 -39.7618 43 -39.7461 44 -39.7010 45 -39.7789
46 -39.7148 47 -39.8125 48 -42.9193 49 -42.9427 50 -42.9253
51 -42.9672 52 -41.7707 53 -41.6807 54 -43.5305 55 -41.3771
56 -41.3175 57 -41.4597 58 -41.8173 59 -41.8484 60 -41.7968
61 -44.8147 62 -44.7391 63 -39.9016 64 -39.8438 65 -39.8295
66 -39.8078 67 -39.7356 68 -39.7753 69 -42.8667 70 -42.8539
71 -43.0449 72 -43.0757
E-fermi : -5.1914 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0574 2.00000
2 -25.0128 2.00000
3 -24.5127 2.00000
4 -24.4593 2.00000
5 -24.1578 2.00000
6 -24.0647 2.00000
7 -23.6494 2.00000
8 -23.5351 2.00000
9 -20.5224 2.00000
10 -20.5134 2.00000
11 -20.3257 2.00000
12 -20.3192 2.00000
13 -19.5559 2.00000
14 -19.5374 2.00000
15 -17.2961 2.00000
16 -17.2356 2.00000
17 -16.8039 2.00000
18 -16.7084 2.00000
19 -16.3994 2.00000
20 -16.2836 2.00000
21 -13.7140 2.00000
22 -13.5994 2.00000
23 -13.3723 2.00000
24 -13.2363 2.00000
25 -12.8089 2.00000
26 -12.7632 2.00000
27 -12.5599 2.00000
28 -12.5176 2.00000
29 -12.2614 2.00000
30 -12.1469 2.00000
31 -11.7041 2.00000
32 -11.6301 2.00000
33 -11.4577 2.00000
34 -11.3542 2.00000
35 -11.3067 2.00000
36 -11.2721 2.00000
37 -10.5670 2.00000
38 -10.5213 2.00000
39 -10.2443 2.00000
40 -10.1843 2.00000
41 -10.0074 2.00000
42 -9.9326 2.00000
43 -9.8539 2.00000
44 -9.7910 2.00000
45 -9.6581 2.00000
46 -9.6310 2.00000
47 -9.5605 2.00000
48 -9.4924 2.00000
49 -9.4558 2.00000
50 -9.3920 2.00000
51 -9.2778 2.00000
52 -9.1783 2.00000
53 -9.1570 2.00000
54 -9.0988 2.00000
55 -9.0828 2.00000
56 -8.9504 2.00000
57 -8.8017 2.00000
58 -8.7248 2.00000
59 -8.6447 2.00000
60 -8.6387 2.00000
61 -8.4743 2.00000
62 -8.4467 2.00000
63 -8.2271 2.00000
64 -8.1912 2.00000
65 -8.1060 2.00000
66 -8.0806 2.00000
67 -7.9328 2.00000
68 -7.9258 2.00000
69 -7.8528 2.00000
70 -7.7993 2.00000
71 -7.5261 2.00000
72 -7.4716 2.00000
73 -7.4271 2.00000
74 -7.3563 2.00000
75 -7.1863 2.00000
76 -7.0958 2.00000
77 -7.0735 2.00000
78 -7.0440 2.00000
79 -6.8744 2.00000
80 -6.8558 2.00000
81 -6.7668 2.00000
82 -6.7356 2.00000
83 -6.7042 2.00000
84 -6.5738 2.00000
85 -6.0983 2.00000
86 -6.0458 2.00000
87 -5.9616 2.00000
88 -5.8999 2.00001
89 -5.4009 2.05876
90 -5.3954 2.05419
91 -5.3519 1.98139
92 -5.3275 1.90565
93 -0.8328 -0.00000
94 -0.7690 -0.00000
95 -0.3752 -0.00000
96 -0.3347 -0.00000
97 -0.2043 -0.00000
98 -0.1076 -0.00000
99 -0.0594 -0.00000
100 -0.0383 -0.00000
101 0.1426 0.00000
102 0.2418 0.00000
103 0.2862 0.00000
104 0.3353 0.00000
105 0.3775 0.00000
106 0.4074 0.00000
107 0.5152 0.00000
108 0.5240 0.00000
109 0.5463 0.00000
110 0.6039 0.00000
111 0.6382 0.00000
112 0.6630 0.00000
113 0.6771 0.00000
114 0.6991 0.00000
115 0.7520 0.00000
116 0.7687 0.00000
117 0.8016 0.00000
118 0.8173 0.00000
119 0.8315 0.00000
120 0.8485 0.00000
121 0.9085 0.00000
122 0.9218 0.00000
123 0.9231 0.00000
124 1.0416 0.00000
125 1.0515 0.00000
126 1.0825 0.00000
127 1.0974 0.00000
128 1.1129 0.00000
129 1.1495 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.538 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.443 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010
-0.010 -0.014 -0.003 8.443 -0.002 0.005 -18.656 0.003
0.003 0.005 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.100 0.202 -0.035 0.015 0.031 -0.006
-3.072 1.329 -0.075 -0.159 0.034 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 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 5039.87002 3707.95813 5242.72995 608.45477 -450.94765 1364.38640
Hartree 7032.18661 5838.07687 7477.30053 509.15992 -379.08597 1319.91340
E(xc) -723.81216 -724.04037 -723.85401 0.28283 -0.30107 -0.10227
Local -14064.03579-11535.20495-14686.90877 -1109.41660 808.35225 -2686.27547
n-local -65.22093 -62.88220 -64.56546 -0.08566 -0.14242 -1.30368
augment 10.97146 10.20979 10.06855 -0.36314 1.46068 -0.04430
Kinetic 2746.08665 2741.81904 2721.43466 -7.67449 20.58815 3.50337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1913899 -11.3009391 -11.0318008 0.3576114 -0.0760281 0.0774567
in kB -1.9922879 -2.0117898 -1.9638779 0.0636619 -0.0135345 0.0137888
external PRESSURE = -1.9893185 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
-----------------------------------------------------------------------------------------------
0.946E+02 -.314E+02 -.107E+03 -.934E+02 0.300E+02 0.103E+03 -.112E+01 0.134E+01 0.329E+01 -.258E-04 -.323E-05 0.147E-04
0.537E+02 0.182E+03 0.270E+02 -.534E+02 -.179E+03 -.267E+02 -.328E+00 -.304E+01 -.287E+00 0.203E-04 -.213E-04 -.317E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.244E+02 -.166E+01 -.257E+01 -.252E+00 -.139E-04 0.170E-04 0.740E-05
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.268E+01 -.172E+00 0.260E+01 -.420E-04 -.686E-05 -.224E-04
0.830E+02 -.548E+02 -.892E+02 -.802E+02 0.542E+02 0.880E+02 -.286E+01 0.548E+00 0.121E+01 -.461E-04 0.106E-04 -.464E-04
0.551E+02 -.148E+03 -.633E+02 -.528E+02 0.146E+03 0.621E+02 -.221E+01 0.166E+01 0.124E+01 -.134E-04 -.909E-04 0.445E-04
0.799E+02 0.541E+02 -.231E+01 -.821E+02 -.560E+02 0.669E+00 0.229E+01 0.187E+01 0.166E+01 -.270E-04 -.235E-04 -.872E-04
0.113E+03 0.229E+02 -.218E+02 -.114E+03 -.258E+02 0.234E+02 0.142E+00 0.286E+01 -.161E+01 -.575E-04 0.262E-04 0.449E-04
-.290E+02 -.159E+03 0.259E+02 0.306E+02 0.162E+03 -.271E+02 -.159E+01 -.248E+01 0.121E+01 0.179E-03 0.185E-03 -.112E-03
-.564E+02 0.948E+02 0.748E+02 0.580E+02 -.958E+02 -.756E+02 -.159E+01 0.996E+00 0.867E+00 0.320E-03 0.266E-03 -.445E-04
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-.278E+02 -.486E+02 -.471E+02 0.260E+02 0.514E+02 0.475E+02 0.172E+01 -.274E+01 -.440E+00 -.697E-04 0.901E-04 -.177E-04
-.385E+02 -.874E+02 -.565E+02 0.364E+02 0.870E+02 0.591E+02 0.201E+01 0.413E+00 -.265E+01 0.328E-04 -.472E-04 0.126E-04
-.204E+03 0.101E+03 0.500E+02 0.206E+03 -.103E+03 -.515E+02 -.195E+01 0.220E+01 0.145E+01 0.901E-04 -.364E-04 -.822E-05
0.569E+02 0.973E+02 0.868E+02 -.588E+02 -.976E+02 -.884E+02 0.185E+01 0.327E+00 0.153E+01 -.954E-04 0.944E-04 0.848E-05
0.812E+02 0.109E+03 -.982E+02 -.825E+02 -.109E+03 0.100E+03 0.119E+01 0.104E+00 -.208E+01 0.909E-04 0.486E-04 0.139E-03
-.907E+02 -.638E+02 0.260E+03 0.127E+03 0.607E+02 -.271E+03 -.359E+02 0.311E+01 0.105E+02 0.602E-04 -.232E-04 -.219E-04
0.692E+02 -.556E+02 -.103E+03 -.761E+02 0.526E+02 0.120E+03 0.688E+01 0.303E+01 -.175E+02 0.592E-04 0.588E-04 -.166E-03
0.601E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.241E+03 -.338E+02 0.904E+01 -.148E+01 0.346E-05 -.555E-04 -.187E-04
0.229E+03 -.228E+03 -.524E+02 -.213E+03 0.261E+03 0.440E+02 -.159E+02 -.333E+02 0.838E+01 0.877E-05 0.481E-06 0.810E-04
-.228E+02 0.242E+02 0.289E+03 0.717E+01 -.528E+02 -.308E+03 0.157E+02 0.286E+02 0.185E+02 -.272E-05 0.470E-04 -.365E-04
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-.810E+02 -.117E+03 0.249E+03 0.702E+02 0.839E+02 -.255E+03 0.108E+02 0.327E+02 0.555E+01 -.471E-05 -.127E-03 -.875E-04
-.305E+03 -.171E+03 -.274E+02 0.331E+03 0.157E+03 0.378E+01 -.263E+02 0.137E+02 0.236E+02 -.224E-04 -.156E-03 -.398E-04
-.141E+02 0.483E+02 -.648E+01 0.140E+02 -.499E+02 0.691E+01 0.112E+00 0.157E+01 -.422E+00 0.323E-03 0.133E-03 -.212E-03
0.925E+02 0.414E+02 -.201E+03 -.914E+02 -.568E+02 0.204E+03 -.111E+01 0.154E+02 -.328E+01 0.747E-04 0.786E-04 -.370E-04
-.516E+01 -.120E+03 0.635E+02 -.849E+01 0.120E+03 -.682E+02 0.137E+02 -.695E-01 0.471E+01 -.120E-03 0.141E-03 -.138E-03
-.327E+02 0.125E+03 0.538E+00 0.317E+02 -.126E+03 -.130E+00 0.102E+01 0.679E+00 -.415E+00 0.107E-04 0.971E-04 0.126E-03
-.639E+02 0.772E+02 -.209E+03 0.512E+02 -.824E+02 0.215E+03 0.132E+02 0.528E+01 -.545E+01 -.865E-05 -.594E-07 -.686E-05
-.687E+02 0.181E+03 0.995E+02 0.547E+02 -.182E+03 -.106E+03 0.140E+02 0.133E+01 0.610E+01 0.341E-04 0.809E-04 0.516E-04
0.431E+02 0.277E+02 -.719E+02 -.447E+02 -.304E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.157E-04 -.405E-06 0.160E-04
0.811E+01 -.738E+02 -.426E+02 -.698E+01 0.786E+02 0.444E+02 -.114E+01 -.485E+01 -.177E+01 -.566E-05 0.947E-05 0.108E-04
0.444E+02 -.470E+02 0.773E+02 -.505E+02 0.504E+02 -.812E+02 0.611E+01 -.341E+01 0.395E+01 0.187E-04 -.105E-04 0.187E-05
0.257E+02 0.632E+02 -.495E+02 -.264E+02 -.655E+02 0.543E+02 0.721E+00 0.231E+01 -.481E+01 0.484E-05 -.961E-05 -.818E-05
-.371E+02 0.598E+02 0.336E+02 0.418E+02 -.617E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.945E-05 -.111E-04 -.526E-05
0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.170E+01 0.328E+01 0.759E-05 -.657E-05 -.532E-05
0.710E+02 0.142E+02 0.469E+02 -.748E+02 -.137E+02 -.506E+02 0.387E+01 -.561E+00 0.367E+01 -.197E-05 0.310E-05 -.194E-05
0.559E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.364E-05 0.608E-05 0.103E-04
0.220E+01 0.677E+02 0.277E+02 0.105E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.893E-06 0.415E-05 -.822E-06
0.635E+02 -.606E+02 0.929E+02 -.681E+02 0.647E+02 -.986E+02 0.458E+01 -.405E+01 0.564E+01 -.947E-05 -.142E-05 -.149E-04
0.112E+03 0.463E+00 -.448E+02 -.120E+03 -.235E+01 0.482E+02 0.737E+01 0.188E+01 -.335E+01 0.458E-04 0.876E-05 -.345E-05
-.134E+02 -.344E+02 0.483E+02 0.145E+02 0.353E+02 -.511E+02 -.102E+01 -.868E+00 0.286E+01 0.447E-04 0.143E-04 0.708E-05
0.702E+01 -.626E+02 -.270E+02 -.708E+01 0.650E+02 0.289E+02 0.619E-01 -.245E+01 -.190E+01 0.379E-04 0.206E-04 -.177E-04
-.154E+02 0.411E+02 -.850E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 0.968E-05 0.385E-04 -.275E-04
-.806E+01 0.227E+02 0.557E+02 0.817E+01 -.234E+02 -.587E+02 -.119E+00 0.733E+00 0.300E+01 0.321E-04 0.372E-04 0.276E-04
0.251E+02 0.597E+02 -.142E+01 -.270E+02 -.617E+02 0.166E+00 0.194E+01 0.204E+01 0.125E+01 0.788E-05 -.354E-04 -.352E-04
-.180E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.147E+01 -.123E+01 0.481E-04 -.157E-04 -.234E-04
0.853E+02 -.191E+02 -.257E+02 -.920E+02 0.213E+02 0.246E+02 0.673E+01 -.224E+01 0.115E+01 -.714E-04 0.340E-04 -.726E-05
-.190E+02 -.436E+02 -.781E+02 0.224E+02 0.479E+02 0.829E+02 -.336E+01 -.425E+01 -.472E+01 0.478E-04 0.604E-04 0.512E-04
-.438E+02 -.386E+02 0.677E+02 0.487E+02 0.407E+02 -.726E+02 -.483E+01 -.217E+01 0.491E+01 -.112E-03 -.400E-04 0.959E-04
-.319E+01 -.542E+02 -.595E+02 0.430E+01 0.574E+02 0.658E+02 -.112E+01 -.322E+01 -.632E+01 -.245E-04 -.613E-04 -.151E-03
-.200E+02 -.101E+02 -.856E+02 0.194E+02 0.102E+02 0.909E+02 0.546E+00 -.928E-01 -.523E+01 -.104E-04 0.128E-05 0.864E-06
-.931E+02 0.161E+02 -.766E+01 0.980E+02 -.179E+02 0.681E+01 -.490E+01 0.180E+01 0.850E+00 -.118E-04 -.139E-05 -.843E-05
-.360E+02 -.620E+02 0.745E+02 0.391E+02 0.688E+02 -.774E+02 -.302E+01 -.683E+01 0.291E+01 0.595E-05 0.168E-04 -.187E-04
0.155E+02 -.388E+01 -.806E+02 -.156E+02 0.291E+01 0.859E+02 0.584E-01 0.973E+00 -.529E+01 -.834E-05 0.659E-05 -.101E-04
0.442E+02 0.254E+02 0.642E+01 -.474E+02 -.290E+02 -.875E+01 0.323E+01 0.367E+01 0.234E+01 -.240E-04 0.123E-04 -.228E-04
0.416E+02 -.641E+02 -.958E+01 -.437E+02 0.689E+02 0.877E+01 0.215E+01 -.481E+01 0.810E+00 -.104E-04 -.186E-04 -.862E-05
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.166E+00 -.492E+01 0.214E+01 -.337E-05 -.316E-04 0.123E-04
0.447E+01 -.352E+02 -.734E+02 -.424E+01 0.357E+02 0.787E+02 -.228E+00 -.562E+00 -.532E+01 -.480E-05 -.179E-04 0.187E-04
0.623E+02 -.143E+02 -.429E+00 -.671E+02 0.120E+02 -.674E+00 0.474E+01 0.232E+01 0.110E+01 -.133E-07 -.220E-04 0.702E-05
-.354E+02 -.886E+02 0.867E+02 0.375E+02 0.948E+02 -.917E+02 -.207E+01 -.626E+01 0.504E+01 0.271E-05 -.158E-04 -.246E-04
-.370E+02 -.899E+02 -.713E+02 0.374E+02 0.959E+02 0.770E+02 -.353E+00 -.602E+01 -.570E+01 -.802E-05 -.660E-04 -.306E-04
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.150E+02 -.540E+02 -.715E+00 0.157E+00 0.297E+01 0.147E-04 0.127E-04 -.641E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.647E-05 -.555E-05 0.562E-05
0.379E+02 0.428E+02 -.420E+00 -.406E+02 -.442E+02 0.140E+01 0.263E+01 0.133E+01 -.982E+00 -.281E-04 0.113E-04 0.742E-05
0.761E+01 0.834E+00 0.517E+02 -.814E+01 0.937E+00 -.542E+02 0.545E+00 -.179E+01 0.248E+01 -.154E-04 0.308E-04 -.625E-05
0.386E+02 -.310E+01 -.270E+02 -.409E+02 0.509E+01 0.272E+02 0.232E+01 -.200E+01 -.220E+00 0.135E-04 0.754E-05 0.195E-05
0.190E+02 0.566E+02 -.248E+02 -.200E+02 -.594E+02 0.252E+02 0.109E+01 0.284E+01 -.404E+00 0.151E-04 0.175E-04 0.446E-06
-.274E+02 -.575E+02 -.553E+02 0.286E+02 0.639E+02 0.569E+02 -.128E+01 -.672E+01 -.170E+01 -.144E-04 -.673E-04 -.257E-04
-.747E+02 0.565E+02 -.452E+02 0.799E+02 -.603E+02 0.467E+02 -.552E+01 0.401E+01 -.153E+01 -.572E-04 0.480E-04 -.319E-04
-.699E+02 0.112E+02 0.646E+02 0.752E+02 -.964E+01 -.695E+02 -.517E+01 -.157E+01 0.479E+01 0.433E-04 0.322E-04 -.225E-04
-.346E+02 0.831E+02 -.332E+02 0.366E+02 -.886E+02 0.376E+02 -.195E+01 0.543E+01 -.436E+01 0.161E-04 -.151E-04 0.400E-04
-----------------------------------------------------------------------------------------------
0.388E+02 -.592E+02 -.324E+02 -.192E-12 0.341E-12 0.220E-12 -.389E+02 0.592E+02 0.324E+02 0.854E-03 0.619E-03 -.972E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15358 10.57648 4.64635 0.005411 -0.007011 -0.002542
7.71089 7.97061 3.91824 -0.008085 -0.011094 0.002539
3.80444 9.14943 3.16737 -0.003126 0.004099 0.000268
19.65477 12.74436 7.54094 0.012524 -0.002477 0.003702
16.75871 11.58818 7.56959 0.017000 -0.013520 0.002281
18.15396 15.48667 7.54172 0.001554 -0.001508 -0.005439
7.76958 9.83395 4.02137 0.059239 -0.000404 0.018261
4.75092 10.74374 3.43342 -0.003546 -0.004152 -0.001557
10.51610 10.82064 5.16347 0.021181 -0.026532 -0.006581
13.18925 9.52564 5.16865 0.007334 0.016386 0.023156
10.94965 8.47747 7.03020 -0.016759 0.000250 -0.030043
18.46977 11.46564 6.82802 -0.012870 0.042159 -0.017002
19.58092 14.47699 6.86946 -0.024440 -0.000722 -0.030487
19.37987 8.41480 6.77222 0.025455 -0.020956 -0.041306
17.43505 6.38611 5.71328 -0.050387 -0.000009 -0.064814
17.27871 7.30100 8.63425 -0.078935 -0.077660 -0.016311
8.14744 10.48904 2.55124 -0.002861 0.004347 -0.012173
8.97410 10.23940 5.08339 -0.075771 -0.014316 -0.030126
5.48262 11.25689 2.01648 0.005372 0.003316 0.008861
3.69223 11.96609 3.84237 0.005027 0.003558 -0.001239
18.38966 11.63343 5.18307 0.003143 0.007078 0.017555
19.06551 9.97301 7.18841 0.000643 -0.017830 0.010931
19.45209 14.25977 5.21139 -0.002700 0.007833 0.019321
21.00759 15.30736 7.09963 0.019865 0.019509 0.010982
11.55989 9.56304 5.78784 -0.018692 -0.005310 0.011986
10.07053 9.22920 8.31050 -0.011103 -0.002124 -0.015525
13.84893 11.11978 5.25953 -0.001818 0.002298 0.023836
18.02078 7.36877 7.04062 0.018404 0.022982 -0.007356
18.33283 7.67838 9.93241 0.418186 0.107366 0.268970
18.47713 5.12713 5.14720 -0.093740 0.104870 -0.015219
5.80515 10.00411 5.52323 -0.000116 0.008051 0.009144
6.39057 11.59329 5.00702 -0.005193 0.003022 0.001865
7.38556 10.89873 2.08982 0.004939 -0.012325 0.008814
7.55527 7.50718 4.90380 -0.006884 0.004544 0.008688
8.66208 7.58886 3.51714 0.002034 0.002800 -0.004928
6.90778 7.63129 3.24628 -0.000919 -0.003776 -0.001576
3.01022 9.27564 2.41518 0.004402 -0.002481 0.005926
3.33671 8.79543 4.09969 -0.002526 -0.000599 -0.004567
4.47646 8.35293 2.81319 -0.006379 0.001633 0.002120
4.92806 11.72355 1.37184 -0.011685 0.007241 -0.010066
2.84029 11.71715 4.23112 -0.006563 -0.003283 0.003650
11.00865 11.22113 3.81687 0.008998 0.008543 -0.013295
10.48138 11.99606 6.07872 -0.003256 0.020298 0.020049
13.90910 8.47777 5.95764 0.005681 -0.007324 -0.001423
13.25212 9.17781 3.71872 -0.007468 -0.008895 -0.023297
10.00640 7.49473 6.42303 0.004285 -0.000699 0.000302
12.13337 7.79069 7.61647 0.007903 0.003135 0.008665
9.12244 9.55875 8.14171 0.003630 -0.010866 -0.005937
10.54713 9.84211 8.96768 0.011829 0.015325 0.019143
14.53839 11.41891 4.57427 0.022259 0.001094 -0.031461
14.01815 11.56758 6.15763 -0.012145 -0.009246 -0.008317
19.53182 12.77324 8.63708 0.006474 0.005674 0.010586
20.67799 12.37271 7.35287 -0.000209 -0.000106 -0.002220
18.76624 12.47650 4.85208 -0.012044 -0.013933 0.013387
16.75751 11.39401 8.65251 0.013255 0.000053 0.001730
16.10316 10.84469 7.09185 -0.014080 -0.011664 0.008551
16.32230 12.58436 7.39983 -0.003706 0.010926 -0.002125
18.13168 16.49441 7.09878 0.000725 0.001900 0.004300
18.21521 15.59814 8.63589 0.003847 0.002960 -0.006220
17.19168 15.00399 7.31413 -0.003339 -0.001051 0.001280
19.69509 15.00687 4.64177 0.000385 -0.003692 0.003036
21.01977 16.00501 7.77250 0.000496 -0.004267 -0.006510
19.72372 8.31276 5.31826 0.000299 0.004031 0.036006
20.55589 8.00716 7.59429 -0.004386 0.001413 -0.004331
16.17897 5.75152 6.20714 0.006792 -0.000526 -0.001437
17.18733 7.24553 4.51976 0.012574 -0.013868 0.019458
16.15908 8.28471 8.73688 0.004391 -0.008500 -0.022562
16.76623 5.90889 8.81586 0.017638 0.034836 -0.021366
18.52804 8.65466 10.16753 -0.065400 -0.247290 -0.071905
19.14887 7.09495 10.14357 -0.276316 0.180521 -0.086239
19.21531 5.35166 4.48617 0.047201 0.000963 -0.042024
18.76168 4.37358 5.76464 0.037074 -0.094997 0.060177
-----------------------------------------------------------------------------------
total drift: -0.018790 -0.024521 0.023966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5082348544 eV
energy without entropy= -383.5581860624 energy(sigma->0) = -383.52488526
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.332 1.958
8 0.672 0.958 0.318 1.948
9 0.677 0.962 0.266 1.906
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.981 0.239 1.900
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.236 0.014 3.210
30 0.965 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 726.066
User time (sec): 643.980
System time (sec): 82.085
Elapsed time (sec): 726.983
Maximum memory used (kb): 1305176.
Average memory used (kb): N/A
Minor page faults: 391006
Major page faults: 0
Voluntary context switches: 14026