./iterations/neb0_image01_iter30_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:33:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.519 0.518- 9 1.64 7 1.65
19 0.433 0.592 0.509- 40 0.97 8 1.69
20 0.433 0.609 0.327- 41 0.97 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.64 14 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.75 10 1.75 11 1.76
26 0.204 0.398 0.408- 49 1.02 48 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.97
42 0.228 0.567 0.639- 9 1.49
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.386- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.574 0.516 0.522- 5 1.10
57 0.601 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.01
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358174290 0.546626610 0.413972020
0.353674210 0.434810450 0.559458000
0.451033630 0.477190600 0.395089400
0.632666870 0.645996780 0.348990310
0.600595960 0.551611670 0.501296090
0.645220340 0.751509150 0.502663920
0.334759580 0.520108370 0.524718150
0.419849820 0.557435760 0.409693840
0.229350130 0.522878990 0.558929440
0.187324700 0.436443640 0.700601220
0.210304230 0.377003550 0.518045400
0.589538220 0.583505320 0.386373440
0.627023860 0.734470060 0.385499730
0.584010490 0.458634400 0.246282290
0.552930300 0.324222510 0.312742860
0.651087250 0.355221320 0.314560580
0.347960250 0.576873340 0.600689210
0.279803140 0.518588150 0.517567310
0.432812760 0.592148600 0.508747170
0.433052860 0.608905780 0.326775440
0.539222560 0.618862050 0.380616380
0.590386980 0.518904910 0.319257230
0.572193300 0.749302450 0.373993070
0.654795370 0.783839500 0.315594980
0.209749070 0.444709450 0.593104820
0.204225760 0.398165220 0.407601170
0.136904630 0.475522350 0.720750000
0.596547120 0.380561210 0.289211040
0.692151130 0.401436770 0.263435820
0.529001150 0.281137480 0.225851170
0.348129160 0.510837760 0.361728230
0.342523270 0.594955650 0.396978760
0.377845420 0.595133510 0.591206710
0.344984840 0.396223540 0.510075640
0.337950160 0.420936180 0.623151870
0.390022090 0.433573090 0.569436040
0.487145290 0.486663700 0.392064990
0.441466460 0.452850380 0.332100750
0.444841400 0.441665030 0.449637660
0.463430900 0.607144670 0.514929390
0.464966150 0.612068090 0.315456280
0.227725760 0.567034470 0.639184170
0.200508610 0.550948220 0.487269040
0.180629470 0.363376820 0.714856090
0.218866230 0.465602300 0.766621440
0.253560860 0.340448240 0.523881310
0.172700570 0.332432820 0.544703840
0.231235340 0.412851180 0.371592710
0.176246310 0.421619800 0.385501030
0.136099610 0.525129320 0.735770670
0.108850520 0.461696290 0.687323380
0.666072490 0.627605490 0.367688210
0.631897080 0.646798740 0.275334560
0.541310710 0.667942880 0.375895610
0.632710680 0.525024280 0.504109480
0.574486160 0.516084400 0.521621100
0.601484620 0.592170420 0.550846280
0.639962870 0.804289480 0.520835300
0.680813170 0.740095710 0.512025840
0.626223540 0.720950520 0.550390900
0.561803750 0.795174910 0.371052380
0.672736590 0.819504070 0.340634240
0.536344640 0.456648760 0.217563540
0.613186790 0.474718170 0.168685110
0.572840590 0.273427230 0.373949870
0.516100730 0.361997920 0.356107970
0.660331760 0.361332740 0.412088400
0.654896740 0.283804710 0.286469870
0.705393080 0.442230200 0.293716370
0.695085770 0.404358420 0.196090310
0.506761110 0.304327490 0.184945130
0.546401060 0.245632180 0.191919700
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)
0.35817429 0.54662661 0.41397202
0.35367421 0.43481045 0.55945800
0.45103363 0.47719060 0.39508940
0.63266687 0.64599678 0.34899031
0.60059596 0.55161167 0.50129609
0.64522034 0.75150915 0.50266392
0.33475958 0.52010837 0.52471815
0.41984982 0.55743576 0.40969384
0.22935013 0.52287899 0.55892944
0.18732470 0.43644364 0.70060122
0.21030423 0.37700355 0.51804540
0.58953822 0.58350532 0.38637344
0.62702386 0.73447006 0.38549973
0.58401049 0.45863440 0.24628229
0.55293030 0.32422251 0.31274286
0.65108725 0.35522132 0.31456058
0.34796025 0.57687334 0.60068921
0.27980314 0.51858815 0.51756731
0.43281276 0.59214860 0.50874717
0.43305286 0.60890578 0.32677544
0.53922256 0.61886205 0.38061638
0.59038698 0.51890491 0.31925723
0.57219330 0.74930245 0.37399307
0.65479537 0.78383950 0.31559498
0.20974907 0.44470945 0.59310482
0.20422576 0.39816522 0.40760117
0.13690463 0.47552235 0.72075000
0.59654712 0.38056121 0.28921104
0.69215113 0.40143677 0.26343582
0.52900115 0.28113748 0.22585117
0.34812916 0.51083776 0.36172823
0.34252327 0.59495565 0.39697876
0.37784542 0.59513351 0.59120671
0.34498484 0.39622354 0.51007564
0.33795016 0.42093618 0.62315187
0.39002209 0.43357309 0.56943604
0.48714529 0.48666370 0.39206499
0.44146646 0.45285038 0.33210075
0.44484140 0.44166503 0.44963766
0.46343090 0.60714467 0.51492939
0.46496615 0.61206809 0.31545628
0.22772576 0.56703447 0.63918417
0.20050861 0.55094822 0.48726904
0.18062947 0.36337682 0.71485609
0.21886623 0.46560230 0.76662144
0.25356086 0.34044824 0.52388131
0.17270057 0.33243282 0.54470384
0.23123534 0.41285118 0.37159271
0.17624631 0.42161980 0.38550103
0.13609961 0.52512932 0.73577067
0.10885052 0.46169629 0.68732338
0.66607249 0.62760549 0.36768821
0.63189708 0.64679874 0.27533456
0.54131071 0.66794288 0.37589561
0.63271068 0.52502428 0.50410948
0.57448616 0.51608440 0.52162110
0.60148462 0.59217042 0.55084628
0.63996287 0.80428948 0.52083530
0.68081317 0.74009571 0.51202584
0.62622354 0.72095052 0.55039090
0.56180375 0.79517491 0.37105238
0.67273659 0.81950407 0.34063424
0.53634464 0.45664876 0.21756354
0.61318679 0.47471817 0.16868511
0.57284059 0.27342723 0.37394987
0.51610073 0.36199792 0.35610797
0.66033176 0.36133274 0.41208840
0.65489674 0.28380471 0.28646987
0.70539308 0.44223020 0.29371637
0.69508577 0.40435842 0.19609031
0.50676111 0.30432749 0.18494513
0.54640106 0.24563218 0.19191970
position of ions in cartesian coordinates (Angst):
10.74522870 10.93253220 6.20958030
10.61022630 8.69620900 8.39187000
13.53100890 9.54381200 5.92634100
18.98000610 12.91993560 5.23485465
18.01787880 11.03223340 7.51944135
19.35661020 15.03018300 7.53995880
10.04278740 10.40216740 7.87077225
12.59549460 11.14871520 6.14540760
6.88050390 10.45757980 8.38394160
5.61974100 8.72887280 10.50901830
6.30912690 7.54007100 7.77068100
17.68614660 11.67010640 5.79560160
18.81071580 14.68940120 5.78249595
17.52031470 9.17268800 3.69423435
16.58790900 6.48445020 4.69114290
19.53261750 7.10442640 4.71840870
10.43880750 11.53746680 9.01033815
8.39409420 10.37176300 7.76350965
12.98438280 11.84297200 7.63120755
12.99158580 12.17811560 4.90163160
16.17667680 12.37724100 5.70924570
17.71160940 10.37809820 4.78885845
17.16579900 14.98604900 5.60989605
19.64386110 15.67679000 4.73392470
6.29247210 8.89418900 8.89657230
6.12677280 7.96330440 6.11401755
4.10713890 9.51044700 10.81125000
17.89641360 7.61122420 4.33816560
20.76453390 8.02873540 3.95153730
15.87003450 5.62274960 3.38776755
10.44387480 10.21675520 5.42592345
10.27569810 11.89911300 5.95468140
11.33536260 11.90267020 8.86810065
10.34954520 7.92447080 7.65113460
10.13850480 8.41872360 9.34727805
11.70066270 8.67146180 8.54154060
14.61435870 9.73327400 5.88097485
13.24399380 9.05700760 4.98151125
13.34524200 8.83330060 6.74456490
13.90292700 12.14289340 7.72394085
13.94898450 12.24136180 4.73184420
6.83177280 11.34068940 9.58776255
6.01525830 11.01896440 7.30903560
5.41888410 7.26753640 10.72284135
6.56598690 9.31204600 11.49932160
7.60682580 6.80896480 7.85821965
5.18101710 6.64865640 8.17055760
6.93706020 8.25702360 5.57389065
5.28738930 8.43239600 5.78251545
4.08298830 10.50258640 11.03656005
3.26551560 9.23392580 10.30985070
19.98217470 12.55210980 5.51532315
18.95691240 12.93597480 4.13001840
16.23932130 13.35885760 5.63843415
18.98132040 10.50048560 7.56164220
17.23458480 10.32168800 7.82431650
18.04453860 11.84340840 8.26269420
19.19888610 16.08578960 7.81252950
20.42439510 14.80191420 7.68038760
18.78670620 14.41901040 8.25586350
16.85411250 15.90349820 5.56578570
20.18209770 16.39008140 5.10951360
16.09033920 9.13297520 3.26345310
18.39560370 9.49436340 2.53027665
17.18521770 5.46854460 5.60924805
15.48302190 7.23995840 5.34161955
19.80995280 7.22665480 6.18132600
19.64690220 5.67609420 4.29704805
21.16179240 8.84460400 4.40574555
20.85257310 8.08716840 2.94135465
15.20283330 6.08654980 2.77417695
16.39203180 4.91264360 2.87879550
--------------------------------------------------------------------------------------------------------
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 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 4244 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509482E+04 (-0.4351494E+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 = 15401.84476708
-Hartree energ DENC = -20920.29283651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78419145
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00157432
eigenvalues EBANDS = -1041.70213460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.48236529 eV
energy without entropy = 1509.48393962 energy(sigma->0) = 1509.48289007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256560E+04 (-0.1178804E+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 = 15401.84476708
-Hartree energ DENC = -20920.29283651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78419145
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917908
eigenvalues EBANDS = -2298.30267245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.92258084 eV
energy without entropy = 252.88340176 energy(sigma->0) = 252.90952115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080963E+03 (-0.6042445E+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 = 15401.84476708
-Hartree energ DENC = -20920.29283651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78419145
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01887361
eigenvalues EBANDS = -2906.37871648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.17376866 eV
energy without entropy = -355.19264227 energy(sigma->0) = -355.18005987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7809109E+02 (-0.7776681E+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 = 15401.84476708
-Hartree energ DENC = -20920.29283651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78419145
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03395614
eigenvalues EBANDS = -2984.48489095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26486060 eV
energy without entropy = -433.29881674 energy(sigma->0) = -433.27617931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840248E+01 (-0.1837227E+01)
number of electron 184.0000017 magnetization
augmentation part 8.2899284 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -20920.29283651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78419145
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03440724
eigenvalues EBANDS = -2986.32559027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10510882 eV
energy without entropy = -435.13951606 energy(sigma->0) = -435.11657790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4590650E+02 (-0.1491482E+02)
number of electron 184.0000014 magnetization
augmentation part 6.4045639 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21346.67561770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11486400
PAW double counting = 10126.20932649 -9980.71827925
entropy T*S EENTRO = 0.04302666
eigenvalues EBANDS = -2534.25839762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19860474 eV
energy without entropy = -389.24163139 energy(sigma->0) = -389.21294696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3454384E+01 (-0.1253904E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1091077 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21486.81144851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32138267
PAW double counting = 15043.30752334 -14898.54771614
entropy T*S EENTRO = 0.05042416
eigenvalues EBANDS = -2398.15085914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74422093 eV
energy without entropy = -385.79464510 energy(sigma->0) = -385.76102899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1408243E+01 (-0.2704566E+00)
number of electron 184.0000014 magnetization
augmentation part 6.2046075 magnetization
Broyden mixing:
rms(total) = 0.42628E+00 rms(broyden)= 0.42623E+00
rms(prec ) = 0.44477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.2827 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21557.18829929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27549832
PAW double counting = 17247.40213643 -17102.86064953
entropy T*S EENTRO = 0.02163366
eigenvalues EBANDS = -2330.07277032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33597806 eV
energy without entropy = -384.35761172 energy(sigma->0) = -384.34318928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5709664E+00 (-0.6556333E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1760468 magnetization
Broyden mixing:
rms(total) = 0.91458E-01 rms(broyden)= 0.91386E-01
rms(prec ) = 0.11106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.2900 1.0258 1.0258 1.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21639.54705013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51283401
PAW double counting = 18936.17800224 -18791.94321914
entropy T*S EENTRO = 0.03172967
eigenvalues EBANDS = -2251.08378095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76501163 eV
energy without entropy = -383.79674130 energy(sigma->0) = -383.77558819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5065574E-01 (-0.1184716E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1638540 magnetization
Broyden mixing:
rms(total) = 0.77713E-01 rms(broyden)= 0.77627E-01
rms(prec ) = 0.93437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.2636 1.3266 0.9981 0.9981 0.7225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21660.94224078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07139839
PAW double counting = 18999.19034267 -18854.91114891
entropy T*S EENTRO = 0.03562378
eigenvalues EBANDS = -2230.24480373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71435589 eV
energy without entropy = -383.74997968 energy(sigma->0) = -383.72623049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1385903E-01 (-0.8972650E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1631107 magnetization
Broyden mixing:
rms(total) = 0.66649E-01 rms(broyden)= 0.66468E-01
rms(prec ) = 0.81762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
2.0316 2.0316 1.1116 1.1116 0.8453 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21669.91711897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21395867
PAW double counting = 18990.40639473 -18846.08744563
entropy T*S EENTRO = 0.03984663
eigenvalues EBANDS = -2221.44260497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70049686 eV
energy without entropy = -383.74034349 energy(sigma->0) = -383.71377907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2875535E-01 (-0.2150001E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1643059 magnetization
Broyden mixing:
rms(total) = 0.31480E-01 rms(broyden)= 0.31442E-01
rms(prec ) = 0.46366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
2.4945 2.4945 1.1139 1.1139 1.1251 0.6762 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21686.49165225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48250591
PAW double counting = 18969.95993698 -18825.57962127
entropy T*S EENTRO = 0.04039169
eigenvalues EBANDS = -2205.16977524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67174151 eV
energy without entropy = -383.71213320 energy(sigma->0) = -383.68520541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1185430E-01 (-0.2047101E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1617545 magnetization
Broyden mixing:
rms(total) = 0.21898E-01 rms(broyden)= 0.21852E-01
rms(prec ) = 0.31824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.5578 2.5578 1.1625 1.1625 0.8922 0.8922 0.8808 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21707.94489998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87215104
PAW double counting = 18973.65464666 -18829.23360141
entropy T*S EENTRO = 0.04039536
eigenvalues EBANDS = -2184.13505156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65988721 eV
energy without entropy = -383.70028257 energy(sigma->0) = -383.67335233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6154199E-02 (-0.1283155E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1589231 magnetization
Broyden mixing:
rms(total) = 0.26674E-01 rms(broyden)= 0.26603E-01
rms(prec ) = 0.33879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.7873 2.6562 1.1146 1.1146 1.0494 1.0494 0.5941 0.5941 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21715.21612702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95042107
PAW double counting = 18957.43657831 -18813.01303508
entropy T*S EENTRO = 0.04301933
eigenvalues EBANDS = -2176.95337071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66604141 eV
energy without entropy = -383.70906074 energy(sigma->0) = -383.68038119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2220731E-02 (-0.8244979E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1576857 magnetization
Broyden mixing:
rms(total) = 0.23423E-01 rms(broyden)= 0.23302E-01
rms(prec ) = 0.29458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.9523 2.6104 1.2953 1.2953 1.0327 1.0327 0.8104 0.5914 0.4980 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21721.37830847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02396486
PAW double counting = 18947.56072138 -18803.12695229
entropy T*S EENTRO = 0.04151981
eigenvalues EBANDS = -2170.87568011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66826214 eV
energy without entropy = -383.70978195 energy(sigma->0) = -383.68210208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9747805E-02 (-0.7109035E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1580289 magnetization
Broyden mixing:
rms(total) = 0.17334E-01 rms(broyden)= 0.17235E-01
rms(prec ) = 0.21862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
4.1730 2.4649 2.2508 1.1282 1.1282 1.0177 1.0177 0.8456 0.6651 0.4878
0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21728.70946205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07810547
PAW double counting = 18935.41982429 -18790.97984080
entropy T*S EENTRO = 0.04331655
eigenvalues EBANDS = -2163.61642609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67800995 eV
energy without entropy = -383.72132650 energy(sigma->0) = -383.69244880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1135099E-01 (-0.4604389E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1577767 magnetization
Broyden mixing:
rms(total) = 0.14436E-01 rms(broyden)= 0.14432E-01
rms(prec ) = 0.16819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
5.0182 2.4185 2.4185 1.2167 1.0037 1.0037 1.0672 1.0672 0.9419 0.6112
0.4935 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21739.39252135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16511499
PAW double counting = 18922.01006354 -18777.56520165
entropy T*S EENTRO = 0.04444467
eigenvalues EBANDS = -2153.03773381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68936093 eV
energy without entropy = -383.73380560 energy(sigma->0) = -383.70417582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7544462E-02 (-0.2655106E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1578234 magnetization
Broyden mixing:
rms(total) = 0.63370E-02 rms(broyden)= 0.63108E-02
rms(prec ) = 0.78150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
5.3708 2.4464 2.4464 1.1141 1.1141 0.9858 0.9858 1.0780 0.8791 0.8791
0.6251 0.4924 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21742.68202378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17589061
PAW double counting = 18919.95661664 -18775.51076788
entropy T*S EENTRO = 0.04520552
eigenvalues EBANDS = -2149.76829917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69690540 eV
energy without entropy = -383.74211091 energy(sigma->0) = -383.71197390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4591701E-02 (-0.3477121E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1574887 magnetization
Broyden mixing:
rms(total) = 0.41879E-02 rms(broyden)= 0.41723E-02
rms(prec ) = 0.53492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
5.7516 2.5400 2.5400 1.3214 1.3214 0.9416 0.9416 1.0983 1.0701 1.0701
0.8083 0.6217 0.4926 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21743.79537482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17538118
PAW double counting = 18923.20417771 -18778.75776768
entropy T*S EENTRO = 0.04574146
eigenvalues EBANDS = -2148.66012762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70149710 eV
energy without entropy = -383.74723855 energy(sigma->0) = -383.71674425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6089156E-02 (-0.2981502E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1573392 magnetization
Broyden mixing:
rms(total) = 0.28296E-02 rms(broyden)= 0.28233E-02
rms(prec ) = 0.38171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
6.4840 2.8899 2.3778 1.5318 1.5318 1.3419 1.0636 1.0636 0.9342 0.9342
0.8226 0.8226 0.6165 0.4929 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.02829957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17019407
PAW double counting = 18928.06079429 -18783.61432493
entropy T*S EENTRO = 0.04686925
eigenvalues EBANDS = -2147.42929205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70758625 eV
energy without entropy = -383.75445550 energy(sigma->0) = -383.72320934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4438184E-02 (-0.3903452E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1573620 magnetization
Broyden mixing:
rms(total) = 0.34177E-02 rms(broyden)= 0.34097E-02
rms(prec ) = 0.41739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
6.5926 2.9082 2.3703 0.9723 1.8044 1.3574 1.3574 0.9529 0.9529 1.0612
1.0612 0.8543 0.8543 0.6173 0.4928 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.70634356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16041623
PAW double counting = 18930.46318496 -18786.01564744
entropy T*S EENTRO = 0.04854967
eigenvalues EBANDS = -2146.74865699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71202444 eV
energy without entropy = -383.76057411 energy(sigma->0) = -383.72820766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4914349E-03 (-0.1046497E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1573005 magnetization
Broyden mixing:
rms(total) = 0.40519E-02 rms(broyden)= 0.40494E-02
rms(prec ) = 0.47201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
6.6560 2.9242 1.5349 2.3405 1.9535 1.2855 1.2855 0.9614 0.9614 1.0699
1.0699 0.8587 0.8587 0.6176 0.4928 0.3008 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.72481221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16187969
PAW double counting = 18930.99005009 -18786.54228124
entropy T*S EENTRO = 0.04760943
eigenvalues EBANDS = -2146.73045145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71153300 eV
energy without entropy = -383.75914244 energy(sigma->0) = -383.72740281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4031859E-04 (-0.4744210E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1573776 magnetization
Broyden mixing:
rms(total) = 0.39560E-02 rms(broyden)= 0.39553E-02
rms(prec ) = 0.46119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
6.7294 2.3225 2.9691 2.3449 1.8516 1.2836 1.2836 1.0994 1.0994 0.9557
0.9557 0.8089 0.8089 0.7295 0.7295 0.6170 0.4928 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.72455851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16130671
PAW double counting = 18930.69575850 -18786.24764354
entropy T*S EENTRO = 0.04709888
eigenvalues EBANDS = -2146.72992741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71149268 eV
energy without entropy = -383.75859156 energy(sigma->0) = -383.72719231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6133994E-03 (-0.8871857E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1573126 magnetization
Broyden mixing:
rms(total) = 0.21550E-02 rms(broyden)= 0.21455E-02
rms(prec ) = 0.27967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
7.1704 3.8082 3.4601 2.1681 2.1681 1.2740 1.2740 1.1978 1.1978 0.9489
0.9489 1.0831 1.0831 0.4928 0.7576 0.6173 0.7052 0.7052 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.72083443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15969985
PAW double counting = 18930.43953885 -18785.99119704
entropy T*S EENTRO = 0.04623785
eigenvalues EBANDS = -2146.73202385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71210608 eV
energy without entropy = -383.75834393 energy(sigma->0) = -383.72751870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2275633E-02 (-0.4315613E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1571606 magnetization
Broyden mixing:
rms(total) = 0.27456E-02 rms(broyden)= 0.27340E-02
rms(prec ) = 0.30606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
7.2811 4.4464 3.5312 2.2191 2.2191 1.2758 1.2758 1.2281 1.2281 0.9270
0.9270 1.0288 1.0288 0.8899 0.8899 0.7452 0.3008 0.4928 0.6200 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.86009478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15406195
PAW double counting = 18931.15709003 -18786.70841487
entropy T*S EENTRO = 0.04427601
eigenvalues EBANDS = -2146.58777274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71438172 eV
energy without entropy = -383.75865773 energy(sigma->0) = -383.72914039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.7238790E-03 (-0.4661926E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1572201 magnetization
Broyden mixing:
rms(total) = 0.40870E-02 rms(broyden)= 0.40838E-02
rms(prec ) = 0.43644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
7.2790 4.6856 3.5425 2.2446 2.2446 1.2921 1.2921 1.1972 1.1972 0.9241
0.9241 1.0108 1.0108 0.9400 0.9400 0.7786 0.6193 0.3008 0.4928 0.5070
0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.81082645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15177111
PAW double counting = 18930.58151690 -18786.13240962
entropy T*S EENTRO = 0.04285694
eigenvalues EBANDS = -2146.63448715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71510560 eV
energy without entropy = -383.75796253 energy(sigma->0) = -383.72939124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1637379E-03 (-0.1443765E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1572817 magnetization
Broyden mixing:
rms(total) = 0.53130E-02 rms(broyden)= 0.53123E-02
rms(prec ) = 0.55768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
7.2742 4.7980 3.5425 2.2427 2.2427 1.2791 1.2791 1.2106 1.2106 0.9192
0.9192 1.0035 1.0035 0.9569 0.9569 0.7802 0.6192 0.3008 0.4929 0.4820
0.1948 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.77995685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15134209
PAW double counting = 18930.27631405 -18785.82705630
entropy T*S EENTRO = 0.04236566
eigenvalues EBANDS = -2146.66475067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71526933 eV
energy without entropy = -383.75763500 energy(sigma->0) = -383.72939122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4015170E-05 (-0.1173819E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1572817 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.84476708
-Hartree energ DENC = -21745.78342618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15134245
PAW double counting = 18930.28464808 -18785.83539610
entropy T*S EENTRO = 0.04241140
eigenvalues EBANDS = -2146.66132566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71527335 eV
energy without entropy = -383.75768475 energy(sigma->0) = -383.72941048
--------------------------------------------------------------------------------------------------------
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 -57.2896 2 -57.3004 3 -57.4227 4 -57.9395 5 -57.8506
6 -58.2623 7 -92.9453 8 -93.0031 9 -93.1645 10 -92.9639
11 -92.9339 12 -93.5514 13 -93.8300 14 -93.3822 15 -93.0105
16 -93.1331 17 -79.2471 18 -79.7320 19 -79.9431 20 -79.5762
21 -80.0029 22 -80.1026 23 -80.7738 24 -80.5152 25 -72.1107
26 -72.3169 27 -72.4769 28 -72.1617 29 -72.6527 30 -72.3579
31 -41.3840 32 -41.3014 33 -43.3413 34 -41.1086 35 -41.0712
36 -41.1314 37 -41.2463 38 -41.2238 39 -41.2258 40 -44.2748
41 -43.8057 42 -39.9394 43 -39.8547 44 -39.9908 45 -39.9782
46 -39.9047 47 -39.9518 48 -43.0263 49 -43.0483 50 -43.1589
51 -43.1734 52 -42.0356 53 -41.9589 54 -43.8909 55 -41.6430
56 -41.6097 57 -41.6857 58 -42.0791 59 -42.0497 60 -42.0264
61 -45.0876 62 -44.9376 63 -40.1408 64 -40.1047 65 -40.0842
66 -40.0626 67 -40.0681 68 -40.0723 69 -43.3871 70 -43.3490
71 -43.0883 72 -43.1072
E-fermi : -5.3302 XC(G=0): -1.0966 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2999 2.00000
2 -24.7739 2.00000
3 -24.5185 2.00000
4 -24.4450 2.00000
5 -24.0112 2.00000
6 -23.9936 2.00000
7 -23.8411 2.00000
8 -23.4731 2.00000
9 -20.8143 2.00000
10 -20.6446 2.00000
11 -20.5237 2.00000
12 -20.4662 2.00000
13 -19.8017 2.00000
14 -19.6709 2.00000
15 -17.5489 2.00000
16 -17.0770 2.00000
17 -16.8441 2.00000
18 -16.6731 2.00000
19 -16.3613 2.00000
20 -16.0398 2.00000
21 -14.0978 2.00000
22 -13.7026 2.00000
23 -13.5411 2.00000
24 -13.0011 2.00000
25 -12.8984 2.00000
26 -12.8455 2.00000
27 -12.7954 2.00000
28 -12.5651 2.00000
29 -12.2481 2.00000
30 -12.0096 2.00000
31 -11.8166 2.00000
32 -11.7905 2.00000
33 -11.6022 2.00000
34 -11.5133 2.00000
35 -11.5045 2.00000
36 -11.4416 2.00000
37 -10.8728 2.00000
38 -10.5010 2.00000
39 -10.4886 2.00000
40 -10.3121 2.00000
41 -10.1077 2.00000
42 -9.9838 2.00000
43 -9.8506 2.00000
44 -9.8005 2.00000
45 -9.7334 2.00000
46 -9.7136 2.00000
47 -9.6545 2.00000
48 -9.6121 2.00000
49 -9.4586 2.00000
50 -9.4391 2.00000
51 -9.3867 2.00000
52 -9.2695 2.00000
53 -9.1770 2.00000
54 -9.0912 2.00000
55 -9.0509 2.00000
56 -8.9693 2.00000
57 -8.8493 2.00000
58 -8.7893 2.00000
59 -8.7589 2.00000
60 -8.5807 2.00000
61 -8.5520 2.00000
62 -8.4753 2.00000
63 -8.3539 2.00000
64 -8.2668 2.00000
65 -8.2458 2.00000
66 -8.1633 2.00000
67 -8.0902 2.00000
68 -7.9032 2.00000
69 -7.8324 2.00000
70 -7.6937 2.00000
71 -7.5813 2.00000
72 -7.5145 2.00000
73 -7.4867 2.00000
74 -7.4201 2.00000
75 -7.4105 2.00000
76 -7.2627 2.00000
77 -7.1429 2.00000
78 -7.1329 2.00000
79 -6.9924 2.00000
80 -6.9885 2.00000
81 -6.8016 2.00000
82 -6.6296 2.00000
83 -6.5379 2.00000
84 -6.3869 2.00000
85 -6.3060 2.00000
86 -6.2415 2.00000
87 -6.2016 2.00000
88 -5.7874 2.00570
89 -5.7637 2.00897
90 -5.5339 2.05388
91 -5.5155 2.03153
92 -5.4647 1.89992
93 -1.0260 -0.00000
94 -0.5736 -0.00000
95 -0.4419 -0.00000
96 -0.3530 -0.00000
97 -0.3195 -0.00000
98 -0.1941 -0.00000
99 -0.1108 -0.00000
100 0.0935 0.00000
101 0.1316 0.00000
102 0.1742 0.00000
103 0.2309 0.00000
104 0.2594 0.00000
105 0.3208 0.00000
106 0.3548 0.00000
107 0.4043 0.00000
108 0.4517 0.00000
109 0.4929 0.00000
110 0.5152 0.00000
111 0.5414 0.00000
112 0.5773 0.00000
113 0.5865 0.00000
114 0.6058 0.00000
115 0.6584 0.00000
116 0.6916 0.00000
117 0.7040 0.00000
118 0.7330 0.00000
119 0.7858 0.00000
120 0.8401 0.00000
121 0.8572 0.00000
122 0.8653 0.00000
123 0.9237 0.00000
124 0.9468 0.00000
125 0.9565 0.00000
126 0.9823 0.00000
127 0.9868 0.00000
128 1.0283 0.00000
129 1.0541 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
10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.417 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.408 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405
-0.002 -0.003 8.417 0.004 -0.002 -18.604 -0.008 0.004
0.009 0.012 0.004 8.408 0.003 -0.008 -18.588 -0.006
0.005 0.006 -0.002 0.003 8.405 0.004 -0.006 -18.583
total augmentation occupancy for first ion, spin component: 1
7.249 -3.070 0.059 -0.174 -0.109 0.008 -0.027 -0.017
-3.070 1.325 -0.043 0.139 0.082 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 -0.000 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003
-0.109 0.082 -0.000 -0.005 1.595 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4853.24610 5105.36889 5443.21731 2071.10694 919.86184 -2143.14536
Hartree 6621.48586 7176.45325 7948.23326 1797.04339 749.10283 -1964.02668
E(xc) -723.02645 -723.72893 -724.91022 0.69701 0.40970 -0.19751
Local -13408.94009-14258.68063-15427.87374 -3841.09416 -1641.94339 4112.06237
n-local -64.88384 -63.12258 -66.71900 0.57919 0.59862 0.67854
augment 8.17191 9.82813 13.58780 -1.45670 -1.08211 -0.19348
Kinetic 2689.30727 2729.74905 2789.95556 -26.93697 -26.63860 -4.98625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8764946 -11.3700635 -11.7462856 -0.0612980 0.3088782 0.1916364
in kB -2.1142501 -2.0240953 -2.0910703 -0.0109123 0.0549864 0.0341151
external PRESSURE = -2.0764719 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.273E+02 0.113E+03 -.106E+03 0.266E+02 -.110E+03 -.147E+01 0.657E+00 -.302E+01 -.651E-03 -.237E-02 -.533E-02
-.696E+01 0.156E+03 -.726E+02 0.586E+01 -.153E+03 0.717E+02 0.109E+01 -.287E+01 0.867E+00 -.344E-02 -.282E-02 0.297E-02
0.543E+01 0.128E+03 0.258E+02 -.704E+01 -.125E+03 -.252E+02 0.160E+01 -.252E+01 -.517E+00 0.412E-02 -.515E-03 -.457E-02
-.172E+03 -.222E+02 0.522E+02 0.169E+03 0.224E+02 -.501E+02 0.294E+01 -.249E+00 -.217E+01 -.515E-02 0.290E-02 0.449E-03
-.101E+03 0.428E+02 -.172E+03 0.100E+03 -.418E+02 0.170E+03 0.657E+00 -.914E+00 0.282E+01 -.362E-02 -.280E-03 0.234E-02
-.116E+03 -.942E+02 -.136E+03 0.115E+03 0.935E+02 0.133E+03 0.917E+00 0.679E+00 0.268E+01 -.160E-02 0.124E-02 0.880E-03
0.287E+02 0.297E+02 0.967E+00 -.250E+02 -.309E+02 -.106E+01 -.365E+01 0.115E+01 0.103E+00 -.801E-02 -.643E-02 -.336E-02
0.580E+02 0.201E+02 0.480E+02 -.582E+02 -.230E+02 -.492E+02 0.188E+00 0.291E+01 0.117E+01 0.406E-02 -.234E-02 -.417E-02
0.170E+03 -.138E+03 -.220E+02 -.172E+03 0.140E+03 0.229E+02 0.232E+01 -.223E+01 -.891E+00 -.443E-02 -.164E-01 0.111E-02
0.577E+02 0.713E+02 -.137E+03 -.573E+02 -.723E+02 0.139E+03 -.429E+00 0.951E+00 -.230E+01 0.203E-02 0.455E-02 -.999E-02
0.848E+02 0.179E+03 0.159E+01 -.848E+02 -.181E+03 -.263E+01 -.826E-01 0.214E+01 0.104E+01 -.966E-03 0.130E-01 -.481E-02
-.112E+03 -.179E+02 -.483E+02 0.114E+03 0.193E+02 0.511E+02 -.169E+01 -.146E+01 -.281E+01 -.546E-02 0.970E-03 0.124E-02
-.119E+03 -.744E+02 -.335E+02 0.121E+03 0.728E+02 0.357E+02 -.204E+01 0.161E+01 -.222E+01 -.206E-02 0.171E-02 -.107E-02
-.143E+02 0.308E+02 0.188E+03 0.131E+02 -.321E+02 -.191E+03 0.121E+01 0.130E+01 0.330E+01 -.155E-01 0.329E-02 -.599E-02
0.247E+02 0.136E+03 -.665E+02 -.265E+02 -.138E+03 0.681E+02 0.185E+01 0.117E+01 -.160E+01 -.210E-01 -.185E-01 -.235E-01
-.144E+03 0.153E+03 -.509E+02 0.145E+03 -.154E+03 0.519E+02 -.164E+01 0.103E+01 -.962E+00 -.295E-01 -.166E-01 0.185E-01
0.842E+02 -.197E+03 -.273E+03 -.111E+03 0.204E+03 0.300E+03 0.267E+02 -.746E+01 -.266E+02 -.116E-02 -.574E-02 0.366E-02
0.164E+03 -.637E+02 0.678E+02 -.165E+03 0.620E+02 -.822E+02 0.101E+01 0.170E+01 0.143E+02 -.154E-01 -.130E-01 0.891E-03
-.146E+02 -.153E+03 -.218E+03 -.148E+02 0.153E+03 0.239E+03 0.292E+02 -.847E-01 -.202E+02 0.644E-02 -.349E-02 -.204E-02
0.122E+03 -.204E+03 0.251E+03 -.153E+03 0.221E+03 -.268E+03 0.307E+02 -.168E+02 0.163E+02 0.559E-02 -.451E-02 -.588E-02
0.116E+03 -.818E+02 0.789E+01 -.144E+03 0.592E+02 -.680E+01 0.280E+02 0.227E+02 -.109E+01 -.230E-02 -.393E-02 -.196E-02
-.118E+03 0.452E+02 0.911E+02 0.122E+03 -.471E+02 -.894E+02 -.414E+01 0.188E+01 -.165E+01 -.136E-01 0.168E-02 -.348E-04
0.118E+03 -.231E+03 0.282E+02 -.133E+03 0.200E+03 -.303E+02 0.144E+02 0.303E+02 0.210E+01 -.409E-03 0.141E-02 -.158E-02
-.212E+03 -.205E+03 0.187E+03 0.206E+03 0.194E+03 -.223E+03 0.634E+01 0.113E+02 0.357E+02 0.590E-03 0.577E-02 -.397E-02
0.126E+03 0.526E+02 -.523E+02 -.125E+03 -.536E+02 0.527E+02 -.581E+00 0.997E+00 -.374E+00 -.670E-03 -.105E-02 -.516E-02
0.138E+03 0.104E+03 0.162E+03 -.139E+03 -.119E+03 -.160E+03 0.130E+01 0.149E+02 -.142E+01 0.623E-03 -.282E-02 0.358E-02
0.189E+03 -.199E+02 -.107E+03 -.185E+03 0.110E+02 0.119E+03 -.415E+01 0.895E+01 -.112E+02 0.960E-02 -.292E-02 -.808E-03
-.704E+02 0.127E+03 0.339E+02 0.706E+02 -.128E+03 -.345E+02 -.163E+00 0.869E+00 0.604E+00 -.305E-01 -.525E-02 0.109E-03
-.250E+03 0.571E+02 0.560E+02 0.254E+03 -.685E+02 -.508E+02 -.323E+01 0.114E+02 -.518E+01 -.102E-01 0.925E-02 -.609E-02
0.636E+02 0.181E+03 0.836E+02 -.692E+02 -.185E+03 -.705E+02 0.564E+01 0.449E+01 -.131E+02 -.122E-01 -.460E-02 0.291E-02
0.392E+02 0.370E+02 0.702E+02 -.407E+02 -.403E+02 -.740E+02 0.148E+01 0.338E+01 0.376E+01 -.816E-03 -.137E-02 -.200E-02
0.523E+02 -.702E+02 0.390E+02 -.546E+02 0.748E+02 -.403E+02 0.226E+01 -.462E+01 0.126E+01 -.977E-03 0.778E-03 -.147E-02
-.600E+02 -.624E+02 -.341E+02 0.675E+02 0.655E+02 0.331E+02 -.740E+01 -.315E+01 0.101E+01 0.532E-02 0.119E-02 -.142E-03
0.131E+02 0.759E+02 0.292E+02 -.144E+02 -.797E+02 -.327E+02 0.127E+01 0.380E+01 0.357E+01 -.162E-02 -.115E-02 -.108E-02
0.184E+02 0.456E+02 -.695E+02 -.206E+02 -.470E+02 0.741E+02 0.228E+01 0.138E+01 -.467E+01 -.176E-02 -.657E-03 0.268E-02
-.517E+02 0.378E+02 -.318E+02 0.570E+02 -.380E+02 0.325E+02 -.530E+01 0.156E+00 -.773E+00 0.232E-02 -.244E-03 0.109E-02
-.428E+02 0.187E+02 0.118E+00 0.481E+02 -.178E+02 -.353E+00 -.529E+01 -.880E+00 0.242E+00 0.203E-02 0.725E-04 -.117E-02
0.235E+02 0.504E+02 0.617E+02 -.248E+02 -.528E+02 -.663E+02 0.136E+01 0.240E+01 0.461E+01 0.910E-03 -.574E-03 -.221E-02
0.388E+01 0.668E+02 -.412E+02 -.477E+01 -.703E+02 0.452E+02 0.882E+00 0.352E+01 -.400E+01 0.695E-03 -.628E-03 0.202E-03
-.811E+02 -.491E+02 -.451E+02 0.890E+02 0.518E+02 0.461E+02 -.779E+01 -.264E+01 -.969E+00 0.250E-02 -.286E-03 -.248E-03
-.629E+02 -.319E+02 0.522E+02 0.710E+02 0.326E+02 -.538E+02 -.802E+01 -.688E+00 0.159E+01 0.173E-02 -.898E-03 -.772E-03
0.257E+02 -.493E+02 -.381E+02 -.257E+02 0.512E+02 0.405E+02 0.482E-01 -.186E+01 -.247E+01 -.420E-03 -.272E-02 -.302E-03
0.533E+02 -.399E+02 0.320E+02 -.551E+02 0.411E+02 -.342E+02 0.179E+01 -.118E+01 0.225E+01 0.348E-03 -.272E-02 0.191E-03
0.219E+02 0.528E+02 -.277E+02 -.223E+02 -.558E+02 0.282E+02 0.423E+00 0.304E+01 -.490E+00 0.943E-03 0.184E-02 -.860E-03
-.765E+01 -.623E+01 -.514E+02 0.965E+01 0.744E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 -.475E-04 -.337E-03 -.856E-03
-.131E+02 0.554E+02 -.182E+01 0.158E+02 -.569E+02 0.201E+01 -.267E+01 0.153E+01 -.190E+00 -.192E-02 0.209E-02 -.934E-03
0.473E+02 0.504E+02 -.463E+01 -.496E+02 -.523E+02 0.543E+01 0.231E+01 0.188E+01 -.805E+00 0.182E-02 0.244E-02 -.130E-02
-.316E+02 -.281E+01 0.686E+02 0.374E+02 0.480E+01 -.724E+02 -.574E+01 -.199E+01 0.387E+01 -.571E-02 -.203E-02 0.380E-02
0.874E+02 -.224E+02 0.490E+02 -.934E+02 0.256E+02 -.514E+02 0.596E+01 -.323E+01 0.239E+01 0.610E-02 -.324E-02 0.231E-02
0.329E+02 -.792E+02 -.321E+02 -.331E+02 0.862E+02 0.338E+02 0.174E+00 -.699E+01 -.170E+01 0.126E-02 -.507E-02 -.105E-02
0.924E+02 0.175E+02 0.230E+02 -.984E+02 -.195E+02 -.265E+02 0.597E+01 0.200E+01 0.345E+01 0.514E-02 0.121E-02 0.194E-02
-.961E+02 0.145E+02 -.748E+01 0.101E+03 -.163E+02 0.877E+01 -.479E+01 0.177E+01 -.129E+01 -.147E-02 0.932E-03 0.306E-03
-.345E+02 -.950E+01 0.824E+02 0.345E+02 0.955E+01 -.877E+02 0.629E-01 -.452E-01 0.528E+01 -.129E-02 0.625E-03 -.193E-03
0.205E+02 -.936E+02 0.962E+01 -.202E+02 0.101E+03 -.102E+02 -.294E+00 -.783E+01 0.573E+00 0.162E-03 -.129E-02 -.243E-03
-.765E+02 0.359E+02 -.382E+02 0.812E+02 -.385E+02 0.385E+02 -.467E+01 0.263E+01 -.250E+00 -.132E-02 0.438E-04 0.110E-02
0.183E+02 0.470E+02 -.557E+02 -.221E+02 -.505E+02 0.572E+02 0.381E+01 0.350E+01 -.152E+01 -.372E-03 -.154E-03 0.300E-03
-.219E+02 -.319E+02 -.760E+02 0.220E+02 0.358E+02 0.797E+02 -.124E+00 -.390E+01 -.367E+01 -.399E-03 -.289E-03 0.774E-03
-.132E+02 -.758E+02 -.406E+02 0.125E+02 0.809E+02 0.420E+02 0.760E+00 -.511E+01 -.140E+01 -.276E-03 -.323E-03 -.524E-04
-.847E+02 -.573E+01 -.327E+02 0.899E+02 0.462E+01 0.334E+02 -.522E+01 0.111E+01 -.747E+00 -.102E-02 0.398E-03 0.229E-03
0.343E+01 0.658E+01 -.699E+02 -.620E+01 -.955E+01 0.734E+02 0.278E+01 0.297E+01 -.355E+01 -.200E-04 0.122E-03 0.156E-03
0.440E+02 -.120E+03 0.783E+01 -.469E+02 0.128E+03 -.827E+01 0.287E+01 -.780E+01 0.438E+00 0.597E-03 -.765E-03 -.145E-03
-.807E+02 -.953E+02 -.180E+02 0.854E+02 0.101E+03 0.210E+02 -.469E+01 -.617E+01 -.298E+01 -.682E-03 -.245E-03 -.109E-02
0.331E+02 0.592E+01 0.464E+02 -.360E+02 -.596E+01 -.473E+02 0.295E+01 0.406E-01 0.901E+00 -.157E-02 -.836E-03 -.104E-02
-.315E+02 -.651E+01 0.638E+02 0.334E+02 0.718E+01 -.662E+02 -.181E+01 -.668E+00 0.241E+01 -.376E-02 0.121E-02 -.229E-02
-.142E+02 0.543E+02 -.348E+02 0.154E+02 -.564E+02 0.367E+02 -.116E+01 0.211E+01 -.190E+01 -.313E-02 -.570E-03 -.230E-02
0.281E+02 0.201E+02 -.219E+02 -.304E+02 -.185E+02 0.233E+02 0.233E+01 -.156E+01 -.138E+01 -.218E-03 -.179E-02 -.304E-02
-.374E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.564E+00 -.223E+00 -.300E+01 -.303E-02 -.767E-03 0.429E-02
-.324E+02 0.595E+02 0.878E+01 0.327E+02 -.624E+02 -.962E+01 -.268E+00 0.294E+01 0.845E+00 -.343E-02 -.383E-02 0.363E-03
-.746E+02 -.493E+02 -.252E+02 0.775E+02 0.551E+02 0.285E+02 -.291E+01 -.578E+01 -.328E+01 0.727E-02 0.179E-01 0.959E-02
-.469E+02 0.527E+01 0.875E+02 0.476E+02 -.490E+01 -.947E+02 -.683E+00 -.361E+00 0.720E+01 0.356E-03 0.190E-02 -.225E-01
0.579E+02 -.411E+01 0.623E+02 -.627E+02 0.732E+01 -.666E+02 0.478E+01 -.321E+01 0.426E+01 0.116E-01 -.843E-02 0.109E-01
-.321E+02 0.785E+02 0.511E+02 0.358E+02 -.836E+02 -.546E+02 -.362E+01 0.508E+01 0.353E+01 -.116E-01 0.135E-01 0.965E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.625E+02 0.584E+01 0.355E-13 0.568E-13 0.185E-12 0.104E+03 0.627E+02 -.577E+01 -.150E+00 -.627E-01 -.491E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74523 10.93253 6.20958 0.003901 -0.001547 0.003849
10.61023 8.69621 8.39187 -0.007026 0.004738 -0.001843
13.53101 9.54381 5.92634 0.003278 -0.006078 0.001208
18.98001 12.91994 5.23485 -0.003715 -0.004329 -0.002622
18.01788 11.03223 7.51944 -0.002213 0.001721 0.002358
19.35661 15.03018 7.53996 -0.001800 -0.001941 -0.002302
10.04279 10.40217 7.87077 0.025528 0.000269 0.004304
12.59549 11.14872 6.14541 0.002628 0.008748 0.001489
6.88050 10.45758 8.38394 0.052264 -0.023991 -0.015457
5.61974 8.72887 10.50902 0.001918 0.003854 -0.000889
6.30913 7.54007 7.77068 -0.006933 0.002890 -0.003262
17.68615 11.67011 5.79560 0.004593 -0.036358 -0.023877
18.81072 14.68940 5.78250 0.001162 0.004571 0.000682
17.52031 9.17269 3.69423 -0.000386 -0.007693 -0.022980
16.58791 6.48445 4.69114 0.009060 -0.011958 -0.014629
19.53262 7.10443 4.71841 -0.000907 0.020322 0.008855
10.43881 11.53747 9.01034 -0.039705 -0.020720 -0.006222
8.39409 10.37176 7.76351 -0.044543 0.007826 0.006755
12.98438 11.84297 7.63121 -0.057181 -0.030758 -0.015439
12.99159 12.17812 4.90163 -0.053910 -0.008905 0.033008
16.17668 12.37724 5.70925 -0.013794 0.013279 -0.006185
17.71161 10.37810 4.78886 0.004197 0.042332 0.036760
17.16580 14.98605 5.60990 -0.005134 -0.006072 0.005310
19.64386 15.67679 4.73392 -0.011226 -0.004004 0.002159
6.29247 8.89419 8.89657 0.010187 0.027298 -0.010184
6.12677 7.96330 6.11402 0.014833 0.003061 -0.005969
4.10714 9.51045 10.81125 -0.000050 0.010183 -0.003460
17.89641 7.61122 4.33817 -0.000628 -0.007745 0.014055
20.76453 8.02874 3.95154 -0.016589 -0.026686 0.003518
15.87003 5.62275 3.38777 -0.033208 -0.016272 -0.038305
10.44387 10.21676 5.42592 0.008921 0.001578 0.002289
10.27570 11.89911 5.95468 0.009710 -0.004312 -0.005099
11.33536 11.90267 8.86810 0.040641 0.012532 -0.003978
10.34955 7.92447 7.65113 -0.001085 0.009720 0.005826
10.13850 8.41872 9.34728 0.000153 0.002295 -0.009412
11.70066 8.67146 8.54154 -0.017417 0.001641 0.000276
14.61436 9.73327 5.88097 0.001432 -0.011066 0.005312
13.24399 9.05701 4.98151 0.007697 -0.004621 0.008647
13.34524 8.83330 6.74456 -0.000512 -0.001549 0.000990
13.90293 12.14289 7.72394 0.057424 0.018387 0.012605
13.94898 12.24136 4.73184 0.069217 0.008177 0.003006
6.83177 11.34069 9.58776 -0.005073 0.010954 0.007448
6.01526 11.01896 7.30904 -0.014916 0.007743 -0.010457
5.41888 7.26754 10.72284 0.002443 -0.003745 0.000019
6.56599 9.31205 11.49932 0.010979 0.005185 0.000819
7.60683 6.80896 7.85822 0.008961 -0.004605 0.000633
5.18102 6.64866 8.17056 -0.003871 0.000580 -0.000058
6.93706 8.25702 5.57389 -0.004865 -0.003568 0.003072
5.28739 8.43240 5.78252 -0.004982 0.004918 -0.004431
4.08299 10.50259 11.03656 0.005604 -0.004094 -0.001942
3.26552 9.23393 10.30985 0.006848 0.001645 0.004696
19.98217 12.55211 5.51532 -0.009749 -0.000971 0.000071
18.95691 12.93597 4.13002 -0.006137 -0.000146 0.000648
16.23932 13.35886 5.63843 -0.009330 -0.018008 -0.001660
18.98132 10.50049 7.56164 -0.012207 0.006889 0.002814
17.23458 10.32169 7.82432 -0.007792 0.002940 0.003264
18.04454 11.84341 8.26269 -0.008282 0.003968 -0.000875
19.19889 16.08579 7.81253 -0.000317 -0.002127 0.001387
20.42440 14.80191 7.68039 -0.003101 -0.002035 0.000306
18.78671 14.41901 8.25586 -0.000495 -0.001040 0.000915
16.85411 15.90350 5.56579 -0.002927 0.003307 0.000093
20.18210 16.39008 5.10951 -0.002356 -0.002572 -0.000866
16.09034 9.13298 3.26345 0.000096 -0.002766 -0.000011
18.39560 9.49436 2.53028 -0.005710 0.000594 0.004181
17.18522 5.46854 5.60925 0.006120 0.006619 -0.002444
15.48302 7.23996 5.34162 0.007345 0.001717 0.001305
19.80995 7.22665 6.18133 0.004037 0.001293 0.000555
19.64690 5.67609 4.29705 0.008677 -0.000517 -0.001740
21.16179 8.84460 4.40575 0.010629 0.014556 0.004590
20.85257 8.08717 2.94135 0.000784 0.006233 -0.009322
15.20283 6.08655 2.77418 0.019817 -0.012256 0.019580
16.39203 4.91264 2.87880 -0.001008 0.010490 0.006268
-----------------------------------------------------------------------------------
total drift: 0.011846 0.083784 0.022383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7152733490 eV
energy without entropy= -383.7576847463 energy(sigma->0) = -383.72941048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.493 0.013 2.177
2 0.672 1.503 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.955
8 0.673 0.960 0.316 1.949
9 0.673 0.965 0.274 1.912
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.664 0.955 0.334 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.678 0.983 0.237 1.898
16 0.679 0.979 0.239 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.216
19 1.243 2.946 0.010 4.199
20 1.246 2.942 0.011 4.198
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.962 2.239 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.198 0.006 3.178
29 0.960 2.246 0.014 3.219
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
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 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.152 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 301.304
User time (sec): 297.046
System time (sec): 4.258
Elapsed time (sec): 301.438
Maximum memory used (kb): 2866148.
Average memory used (kb): N/A
Minor page faults: 221895
Major page faults: 0
Voluntary context switches: 3680