./iterations/neb0_image01_iter25_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:02:21
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- 35 1.10 34 1.10 36 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 1.10 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- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.583 0.386- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.386- 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 1.76
17 0.348 0.577 0.601- 33 0.98 7 1.65
18 0.280 0.519 0.518- 9 1.63 7 1.66
19 0.433 0.592 0.509- 40 0.97 8 1.68
20 0.433 0.609 0.327- 41 0.98 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.63 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 1.76 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.596 0.381 0.289- 14 1.73 15 1.76 16 1.76
29 0.692 0.401 0.263- 70 1.01 69 1.01 16 1.72
30 0.529 0.281 0.226- 71 1.02 72 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 0.98
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 1.10
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 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 1.01
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)
0.358161620 0.546644060 0.413963000
0.353683440 0.434813990 0.559454160
0.451025460 0.477212150 0.395067160
0.632686410 0.645994920 0.348976020
0.600617590 0.551591470 0.501294200
0.645220250 0.751510380 0.502658320
0.334807920 0.520123760 0.524785450
0.419854160 0.557459840 0.409678310
0.229400870 0.522813390 0.558925960
0.187303820 0.436451820 0.700598600
0.210296480 0.377025930 0.518063300
0.589558290 0.583447100 0.386320520
0.627032780 0.734467850 0.385501540
0.584036360 0.458601370 0.246232670
0.553011770 0.324346860 0.312884500
0.651172170 0.355239370 0.314502190
0.347926600 0.576831600 0.600688940
0.279687590 0.518555640 0.517640940
0.432755440 0.592169970 0.508694260
0.432968640 0.608886820 0.326753490
0.539234620 0.618917580 0.380653630
0.590385090 0.519013950 0.319372950
0.572205040 0.749300510 0.373969440
0.654814160 0.783827450 0.315592610
0.209750380 0.444712250 0.593110180
0.204235970 0.398189970 0.407611220
0.136885420 0.475526760 0.720749820
0.596427110 0.380501780 0.289191220
0.692126380 0.401394900 0.263441970
0.528973450 0.281129890 0.225864390
0.348118570 0.510850490 0.361723700
0.342511600 0.594969650 0.396999330
0.377869760 0.595169460 0.591190470
0.344993750 0.396213850 0.510071220
0.337962550 0.420949380 0.623160700
0.390055630 0.433575380 0.569434710
0.487128150 0.486704140 0.392030480
0.441457630 0.452888660 0.332096600
0.444849720 0.441686590 0.449600520
0.463473080 0.607166870 0.514905680
0.464982220 0.612036840 0.315378810
0.227728930 0.567030950 0.639193510
0.200522400 0.550951860 0.487274700
0.180620230 0.363360310 0.714868590
0.218856690 0.465601270 0.766637680
0.253567890 0.340450510 0.523888710
0.172706120 0.332416040 0.544705880
0.231220310 0.412849390 0.371611170
0.176242560 0.421614030 0.385506020
0.136092790 0.525100650 0.735770920
0.108853210 0.461700940 0.687315800
0.666077990 0.627612850 0.367687040
0.631910340 0.646791430 0.275341410
0.541344540 0.667946960 0.375910630
0.632725530 0.525006300 0.504080970
0.574501150 0.516063190 0.521609320
0.601502380 0.592145170 0.550843800
0.639961760 0.804292490 0.520830220
0.680817490 0.740098270 0.512022410
0.626223010 0.720948230 0.550393500
0.561801320 0.795173470 0.371049430
0.672740490 0.819509640 0.340646370
0.536330220 0.456643430 0.217563980
0.613184460 0.474701960 0.168699180
0.572828160 0.273423590 0.373951400
0.516091890 0.362014920 0.356097860
0.660328800 0.361313380 0.412103250
0.654880170 0.283779410 0.286471790
0.705375550 0.442202150 0.293710410
0.695080360 0.404346690 0.196150310
0.506741890 0.304351270 0.184898730
0.546415770 0.245580850 0.191883510
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)
0.35816162 0.54664406 0.41396300
0.35368344 0.43481399 0.55945416
0.45102546 0.47721215 0.39506716
0.63268641 0.64599492 0.34897602
0.60061759 0.55159147 0.50129420
0.64522025 0.75151038 0.50265832
0.33480792 0.52012376 0.52478545
0.41985416 0.55745984 0.40967831
0.22940087 0.52281339 0.55892596
0.18730382 0.43645182 0.70059860
0.21029648 0.37702593 0.51806330
0.58955829 0.58344710 0.38632052
0.62703278 0.73446785 0.38550154
0.58403636 0.45860137 0.24623267
0.55301177 0.32434686 0.31288450
0.65117217 0.35523937 0.31450219
0.34792660 0.57683160 0.60068894
0.27968759 0.51855564 0.51764094
0.43275544 0.59216997 0.50869426
0.43296864 0.60888682 0.32675349
0.53923462 0.61891758 0.38065363
0.59038509 0.51901395 0.31937295
0.57220504 0.74930051 0.37396944
0.65481416 0.78382745 0.31559261
0.20975038 0.44471225 0.59311018
0.20423597 0.39818997 0.40761122
0.13688542 0.47552676 0.72074982
0.59642711 0.38050178 0.28919122
0.69212638 0.40139490 0.26344197
0.52897345 0.28112989 0.22586439
0.34811857 0.51085049 0.36172370
0.34251160 0.59496965 0.39699933
0.37786976 0.59516946 0.59119047
0.34499375 0.39621385 0.51007122
0.33796255 0.42094938 0.62316070
0.39005563 0.43357538 0.56943471
0.48712815 0.48670414 0.39203048
0.44145763 0.45288866 0.33209660
0.44484972 0.44168659 0.44960052
0.46347308 0.60716687 0.51490568
0.46498222 0.61203684 0.31537881
0.22772893 0.56703095 0.63919351
0.20052240 0.55095186 0.48727470
0.18062023 0.36336031 0.71486859
0.21885669 0.46560127 0.76663768
0.25356789 0.34045051 0.52388871
0.17270612 0.33241604 0.54470588
0.23122031 0.41284939 0.37161117
0.17624256 0.42161403 0.38550602
0.13609279 0.52510065 0.73577092
0.10885321 0.46170094 0.68731580
0.66607799 0.62761285 0.36768704
0.63191034 0.64679143 0.27534141
0.54134454 0.66794696 0.37591063
0.63272553 0.52500630 0.50408097
0.57450115 0.51606319 0.52160932
0.60150238 0.59214517 0.55084380
0.63996176 0.80429249 0.52083022
0.68081749 0.74009827 0.51202241
0.62622301 0.72094823 0.55039350
0.56180132 0.79517347 0.37104943
0.67274049 0.81950964 0.34064637
0.53633022 0.45664343 0.21756398
0.61318446 0.47470196 0.16869918
0.57282816 0.27342359 0.37395140
0.51609189 0.36201492 0.35609786
0.66032880 0.36131338 0.41210325
0.65488017 0.28377941 0.28647179
0.70537555 0.44220215 0.29371041
0.69508036 0.40434669 0.19615031
0.50674189 0.30435127 0.18489873
0.54641577 0.24558085 0.19188351
position of ions in cartesian coordinates (Angst):
10.74484860 10.93288120 6.20944500
10.61050320 8.69627980 8.39181240
13.53076380 9.54424300 5.92600740
18.98059230 12.91989840 5.23464030
18.01852770 11.03182940 7.51941300
19.35660750 15.03020760 7.53987480
10.04423760 10.40247520 7.87178175
12.59562480 11.14919680 6.14517465
6.88202610 10.45626780 8.38388940
5.61911460 8.72903640 10.50897900
6.30889440 7.54051860 7.77094950
17.68674870 11.66894200 5.79480780
18.81098340 14.68935700 5.78252310
17.52109080 9.17202740 3.69349005
16.59035310 6.48693720 4.69326750
19.53516510 7.10478740 4.71753285
10.43779800 11.53663200 9.01033410
8.39062770 10.37111280 7.76461410
12.98266320 11.84339940 7.63041390
12.98905920 12.17773640 4.90130235
16.17703860 12.37835160 5.70980445
17.71155270 10.38027900 4.79059425
17.16615120 14.98601020 5.60954160
19.64442480 15.67654900 4.73388915
6.29251140 8.89424500 8.89665270
6.12707910 7.96379940 6.11416830
4.10656260 9.51053520 10.81124730
17.89281330 7.61003560 4.33786830
20.76379140 8.02789800 3.95162955
15.86920350 5.62259780 3.38796585
10.44355710 10.21700980 5.42585550
10.27534800 11.89939300 5.95498995
11.33609280 11.90338920 8.86785705
10.34981250 7.92427700 7.65106830
10.13887650 8.41898760 9.34741050
11.70166890 8.67150760 8.54152065
14.61384450 9.73408280 5.88045720
13.24372890 9.05777320 4.98144900
13.34549160 8.83373180 6.74400780
13.90419240 12.14333740 7.72358520
13.94946660 12.24073680 4.73068215
6.83186790 11.34061900 9.58790265
6.01567200 11.01903720 7.30912050
5.41860690 7.26720620 10.72302885
6.56570070 9.31202540 11.49956520
7.60703670 6.80901020 7.85833065
5.18118360 6.64832080 8.17058820
6.93660930 8.25698780 5.57416755
5.28727680 8.43228060 5.78259030
4.08278370 10.50201300 11.03656380
3.26559630 9.23401880 10.30973700
19.98233970 12.55225700 5.51530560
18.95731020 12.93582860 4.13012115
16.24033620 13.35893920 5.63865945
18.98176590 10.50012600 7.56121455
17.23503450 10.32126380 7.82413980
18.04507140 11.84290340 8.26265700
19.19885280 16.08584980 7.81245330
20.42452470 14.80196540 7.68033615
18.78669030 14.41896460 8.25590250
16.85403960 15.90346940 5.56574145
20.18221470 16.39019280 5.10969555
16.08990660 9.13286860 3.26345970
18.39553380 9.49403920 2.53048770
17.18484480 5.46847180 5.60927100
15.48275670 7.24029840 5.34146790
19.80986400 7.22626760 6.18154875
19.64640510 5.67558820 4.29707685
21.16126650 8.84404300 4.40565615
20.85241080 8.08693380 2.94225465
15.20225670 6.08702540 2.77348095
16.39247310 4.91161700 2.87825265
--------------------------------------------------------------------------------------------------------
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 4243 (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) : 0.1509403E+04 (-0.4351393E+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 = 15401.38181747
-Hartree energ DENC = -20920.00443643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77887848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00215286
eigenvalues EBANDS = -1041.60084588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.40321296 eV
energy without entropy = 1509.40536583 energy(sigma->0) = 1509.40393059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256501E+04 (-0.1178732E+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 = 15401.38181747
-Hartree energ DENC = -20920.00443643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77887848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945057
eigenvalues EBANDS = -2298.14375964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.90190265 eV
energy without entropy = 252.86245207 energy(sigma->0) = 252.88875246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080451E+03 (-0.6041990E+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 = 15401.38181747
-Hartree energ DENC = -20920.00443643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77887848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01903284
eigenvalues EBANDS = -2906.16842253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.14317798 eV
energy without entropy = -355.16221082 energy(sigma->0) = -355.14952226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7810889E+02 (-0.7778338E+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 = 15401.38181747
-Hartree energ DENC = -20920.00443643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77887848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03376575
eigenvalues EBANDS = -2984.29205037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25207291 eV
energy without entropy = -433.28583866 energy(sigma->0) = -433.26332816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1841063E+01 (-0.1838041E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2881998 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -20920.00443643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77887848
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03420282
eigenvalues EBANDS = -2986.13355073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09313619 eV
energy without entropy = -435.12733902 energy(sigma->0) = -435.10453714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4589596E+02 (-0.1491189E+02)
number of electron 184.0000007 magnetization
augmentation part 6.4029542 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20811E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21346.29847479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10321792
PAW double counting = 10127.52128423 -9982.02839669
entropy T*S EENTRO = 0.04095077
eigenvalues EBANDS = -2534.15928258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19717808 eV
energy without entropy = -389.23812885 energy(sigma->0) = -389.21082834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3458405E+01 (-0.1249029E+01)
number of electron 184.0000008 magnetization
augmentation part 6.1081194 magnetization
Broyden mixing:
rms(total) = 0.10371E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.10617E+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 = 15401.38181747
-Hartree energ DENC = -21486.17013283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30630445
PAW double counting = 15046.59119889 -14901.82864885
entropy T*S EENTRO = 0.04494429
eigenvalues EBANDS = -2398.30596190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.73877289 eV
energy without entropy = -385.78371718 energy(sigma->0) = -385.75375432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425337E+01 (-0.1910491E+00)
number of electron 184.0000008 magnetization
augmentation part 6.2033413 magnetization
Broyden mixing:
rms(total) = 0.42374E+00 rms(broyden)= 0.42367E+00
rms(prec ) = 0.44301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
2.2893 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21557.76027119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27847000
PAW double counting = 17259.32685495 -17114.78388676
entropy T*S EENTRO = 0.04820132
eigenvalues EBANDS = -2329.04632769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31343631 eV
energy without entropy = -384.36163763 energy(sigma->0) = -384.32950342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5307476E+00 (-0.1491422E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1739676 magnetization
Broyden mixing:
rms(total) = 0.10428E+00 rms(broyden)= 0.10414E+00
rms(prec ) = 0.12302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.3182 1.0082 1.0082 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21639.45672349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51310965
PAW double counting = 18936.84539464 -18792.60839919
entropy T*S EENTRO = 0.01488551
eigenvalues EBANDS = -2250.71447891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78268873 eV
energy without entropy = -383.79757424 energy(sigma->0) = -383.78765056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5507417E-01 (-0.1042823E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1642722 magnetization
Broyden mixing:
rms(total) = 0.78001E-01 rms(broyden)= 0.77969E-01
rms(prec ) = 0.94548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.2673 1.3269 0.9113 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21656.80732759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99047901
PAW double counting = 19006.48496280 -18862.21667268
entropy T*S EENTRO = 0.02023415
eigenvalues EBANDS = -2233.82281332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72761456 eV
energy without entropy = -383.74784870 energy(sigma->0) = -383.73435927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3726743E-01 (-0.7810702E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1648175 magnetization
Broyden mixing:
rms(total) = 0.48049E-01 rms(broyden)= 0.48010E-01
rms(prec ) = 0.63471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.0234 2.0234 1.1039 1.1039 0.8667 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21673.00865663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25591968
PAW double counting = 18994.83421156 -18850.49533561
entropy T*S EENTRO = 0.03311830
eigenvalues EBANDS = -2217.93312750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69034713 eV
energy without entropy = -383.72346543 energy(sigma->0) = -383.70138657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1811663E-01 (-0.2832796E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1624888 magnetization
Broyden mixing:
rms(total) = 0.46372E-01 rms(broyden)= 0.46306E-01
rms(prec ) = 0.58344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
2.2066 2.2066 1.1183 1.1183 0.8637 0.7630 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21689.24577528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55244556
PAW double counting = 18988.15773105 -18843.77730810
entropy T*S EENTRO = 0.03761516
eigenvalues EBANDS = -2202.02046196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67223050 eV
energy without entropy = -383.70984566 energy(sigma->0) = -383.68476889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5976682E-02 (-0.4675886E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1605306 magnetization
Broyden mixing:
rms(total) = 0.37219E-01 rms(broyden)= 0.37071E-01
rms(prec ) = 0.47545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.4235 2.4235 1.1337 1.1337 0.9015 0.8780 0.8780 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21697.25588028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66961305
PAW double counting = 18980.62859695 -18836.22875073
entropy T*S EENTRO = 0.04043949
eigenvalues EBANDS = -2194.14379537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66625382 eV
energy without entropy = -383.70669331 energy(sigma->0) = -383.67973365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1128150E-02 (-0.9110053E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1594198 magnetization
Broyden mixing:
rms(total) = 0.51836E-01 rms(broyden)= 0.51737E-01
rms(prec ) = 0.59717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.3938 2.3938 1.0762 1.0762 1.0500 1.0500 0.6246 0.5175 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21708.33099816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83384163
PAW double counting = 18969.42373331 -18825.00393213
entropy T*S EENTRO = 0.03808946
eigenvalues EBANDS = -2183.24938284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66512567 eV
energy without entropy = -383.70321513 energy(sigma->0) = -383.67782216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5584307E-03 (-0.3813957E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1582500 magnetization
Broyden mixing:
rms(total) = 0.31158E-01 rms(broyden)= 0.30939E-01
rms(prec ) = 0.39638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
3.0167 2.5748 1.0404 1.0404 1.1617 1.1617 1.0238 0.6135 0.6135 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21709.99887291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85902381
PAW double counting = 18966.62066850 -18822.20123405
entropy T*S EENTRO = 0.04140725
eigenvalues EBANDS = -2181.61019976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66568410 eV
energy without entropy = -383.70709135 energy(sigma->0) = -383.67948652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3667007E-02 (-0.1509660E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1571330 magnetization
Broyden mixing:
rms(total) = 0.14437E-01 rms(broyden)= 0.14291E-01
rms(prec ) = 0.19674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
3.4181 2.4913 1.1975 1.1975 1.1237 0.9670 0.9670 0.8254 0.6380 0.6380
0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21724.69051919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04920407
PAW double counting = 18952.26427967 -18807.82360329
entropy T*S EENTRO = 0.03853513
eigenvalues EBANDS = -2167.13077057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66935111 eV
energy without entropy = -383.70788624 energy(sigma->0) = -383.68219615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7257503E-02 (-0.4581605E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1561320 magnetization
Broyden mixing:
rms(total) = 0.25484E-01 rms(broyden)= 0.25434E-01
rms(prec ) = 0.29687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
3.5724 2.5018 1.1174 1.1174 1.2229 1.2229 1.0327 0.7967 0.7967 0.5715
0.5715 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21730.09504006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09702183
PAW double counting = 18944.98863827 -18800.54474261
entropy T*S EENTRO = 0.03826160
eigenvalues EBANDS = -2161.78427072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67660861 eV
energy without entropy = -383.71487021 energy(sigma->0) = -383.68936248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9354809E-02 (-0.2800379E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1569400 magnetization
Broyden mixing:
rms(total) = 0.15642E-01 rms(broyden)= 0.15558E-01
rms(prec ) = 0.18313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
4.6964 2.5474 1.7792 1.6112 1.0138 1.0138 1.0623 1.0623 0.8364 0.8364
0.5695 0.5695 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21734.73603555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10709840
PAW double counting = 18934.24916924 -18789.79918194
entropy T*S EENTRO = 0.03924268
eigenvalues EBANDS = -2157.16977932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68596342 eV
energy without entropy = -383.72520610 energy(sigma->0) = -383.69904431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1129452E-01 (-0.5535133E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1568351 magnetization
Broyden mixing:
rms(total) = 0.96217E-02 rms(broyden)= 0.95372E-02
rms(prec ) = 0.10808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
5.3210 2.6379 2.3200 1.3301 1.1219 1.1219 1.0368 1.0368 0.8063 0.6875
0.6875 0.5621 0.5621 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21741.45164300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14013401
PAW double counting = 18925.54960526 -18781.09647212
entropy T*S EENTRO = 0.04026626
eigenvalues EBANDS = -2150.50267142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69725794 eV
energy without entropy = -383.73752420 energy(sigma->0) = -383.71068003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3593658E-02 (-0.9295608E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1564166 magnetization
Broyden mixing:
rms(total) = 0.10005E-01 rms(broyden)= 0.10001E-01
rms(prec ) = 0.11152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
5.3933 2.6376 2.4244 1.1888 1.1574 1.1574 1.0944 1.0944 0.7467 0.7467
0.5650 0.5650 0.6424 0.6424 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21742.71637834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14697391
PAW double counting = 18927.05982873 -18782.60837484
entropy T*S EENTRO = 0.04035176
eigenvalues EBANDS = -2149.24677589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70085160 eV
energy without entropy = -383.74120336 energy(sigma->0) = -383.71430219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3023458E-02 (-0.2575195E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1562430 magnetization
Broyden mixing:
rms(total) = 0.51149E-02 rms(broyden)= 0.51080E-02
rms(prec ) = 0.59467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
6.1456 2.8971 2.4779 1.2254 1.2254 0.9592 0.9592 1.1446 1.1446 1.1068
0.7461 0.7461 0.7228 0.5654 0.5654 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21743.27553163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14704039
PAW double counting = 18931.23181296 -18786.78147297
entropy T*S EENTRO = 0.04005480
eigenvalues EBANDS = -2148.68930167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70387506 eV
energy without entropy = -383.74392986 energy(sigma->0) = -383.71722666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4999110E-02 (-0.4007104E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1560294 magnetization
Broyden mixing:
rms(total) = 0.39680E-02 rms(broyden)= 0.39536E-02
rms(prec ) = 0.45394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
6.9733 3.2975 2.3588 1.7658 1.6395 1.3178 1.0233 1.0233 0.9314 0.9314
0.7999 0.7999 0.7128 0.7128 0.5673 0.5673 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21744.46198474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14608860
PAW double counting = 18935.30680102 -18790.85673895
entropy T*S EENTRO = 0.03997355
eigenvalues EBANDS = -2147.50653672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70887417 eV
energy without entropy = -383.74884772 energy(sigma->0) = -383.72219869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4229314E-02 (-0.3278498E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1559672 magnetization
Broyden mixing:
rms(total) = 0.53759E-02 rms(broyden)= 0.53569E-02
rms(prec ) = 0.59566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
7.2040 3.3537 2.2940 2.2940 1.3254 1.3254 1.1081 1.1081 0.8946 0.8946
0.9089 0.9089 0.7523 0.7523 0.5651 0.5651 0.6252 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.12341487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13902105
PAW double counting = 18937.43427957 -18792.98404388
entropy T*S EENTRO = 0.03981506
eigenvalues EBANDS = -2146.84228349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71310349 eV
energy without entropy = -383.75291854 energy(sigma->0) = -383.72637517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1029399E-02 (-0.8572050E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1559652 magnetization
Broyden mixing:
rms(total) = 0.31946E-02 rms(broyden)= 0.31908E-02
rms(prec ) = 0.35232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
7.4852 3.9212 2.4015 2.4015 1.4577 1.4577 1.1561 1.1561 0.9798 0.9798
0.7781 0.7781 0.8782 0.8365 0.8365 0.5661 0.5661 0.6960 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.21349263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13746403
PAW double counting = 18937.19949163 -18792.74875214
entropy T*S EENTRO = 0.04000460
eigenvalues EBANDS = -2146.75237144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71413288 eV
energy without entropy = -383.75413749 energy(sigma->0) = -383.72746775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1273951E-02 (-0.1035341E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1558609 magnetization
Broyden mixing:
rms(total) = 0.16437E-02 rms(broyden)= 0.16217E-02
rms(prec ) = 0.18150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
7.9176 4.1703 2.4042 2.4042 1.6248 1.6248 1.1403 1.1403 1.0514 1.0514
0.8675 0.8675 0.9082 0.7947 0.7947 0.5659 0.5659 0.6847 0.6847 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.27003137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13438749
PAW double counting = 18936.72714789 -18792.27636114
entropy T*S EENTRO = 0.04021094
eigenvalues EBANDS = -2146.69428371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71540684 eV
energy without entropy = -383.75561777 energy(sigma->0) = -383.72881048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4104957E-03 (-0.2124832E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1558972 magnetization
Broyden mixing:
rms(total) = 0.18314E-02 rms(broyden)= 0.18301E-02
rms(prec ) = 0.20110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
8.1203 4.2896 2.5135 2.5135 1.5549 1.5549 1.1945 1.1945 0.9418 0.9418
1.1064 0.9482 0.9482 0.7506 0.7506 0.5659 0.5659 0.7704 0.7704 0.6911
0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.28700762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13302575
PAW double counting = 18936.18806791 -18791.73705661
entropy T*S EENTRO = 0.04022085
eigenvalues EBANDS = -2146.67659068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71581733 eV
energy without entropy = -383.75603818 energy(sigma->0) = -383.72922428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1609164E-03 (-0.4987611E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1558994 magnetization
Broyden mixing:
rms(total) = 0.10485E-02 rms(broyden)= 0.10473E-02
rms(prec ) = 0.11458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6199
8.2630 4.7955 2.5431 2.5431 1.8386 1.8386 1.2211 1.2211 1.2842 0.9830
0.9830 0.9987 0.9987 0.8000 0.8000 0.8443 0.8443 0.5660 0.5660 0.7024
0.7024 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.29498425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13245729
PAW double counting = 18935.90750345 -18791.45637751
entropy T*S EENTRO = 0.04016651
eigenvalues EBANDS = -2146.66826680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71597825 eV
energy without entropy = -383.75614476 energy(sigma->0) = -383.72936708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2854336E-03 (-0.1951685E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1559227 magnetization
Broyden mixing:
rms(total) = 0.36851E-03 rms(broyden)= 0.35793E-03
rms(prec ) = 0.40404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
8.4152 5.2741 2.5941 2.5941 1.7332 1.7332 1.5476 1.5476 1.1408 1.1408
1.0571 0.9386 0.9386 0.9092 0.9092 0.7988 0.7988 0.5660 0.5660 0.7535
0.7535 0.6914 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.28447015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13173919
PAW double counting = 18935.89083624 -18791.43964497
entropy T*S EENTRO = 0.04009900
eigenvalues EBANDS = -2146.67834606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71626368 eV
energy without entropy = -383.75636268 energy(sigma->0) = -383.72963002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8296377E-04 (-0.4636394E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1559363 magnetization
Broyden mixing:
rms(total) = 0.29712E-03 rms(broyden)= 0.29681E-03
rms(prec ) = 0.33183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
8.5513 5.5126 2.7727 2.7054 1.8347 1.8347 1.7072 1.2929 1.2929 1.3276
0.9366 0.9366 0.3010 0.5660 0.5660 0.7944 0.7944 0.9677 0.9677 0.8227
0.8227 0.8976 0.7963 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.29026261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13172723
PAW double counting = 18935.98855145 -18791.53736482
entropy T*S EENTRO = 0.04011137
eigenvalues EBANDS = -2146.67263233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71634664 eV
energy without entropy = -383.75645802 energy(sigma->0) = -383.72971710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5704079E-04 (-0.2547108E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1559324 magnetization
Broyden mixing:
rms(total) = 0.18664E-03 rms(broyden)= 0.18652E-03
rms(prec ) = 0.21061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
8.6115 5.8186 3.2922 2.4985 2.0366 1.6505 1.6505 1.4463 1.4463 1.2783
1.2783 0.9350 0.9350 0.3010 0.5660 0.5660 0.8000 0.8000 0.8852 0.8852
0.9284 0.9284 0.7729 0.7729 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.30535810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13198734
PAW double counting = 18936.00682908 -18791.55570917
entropy T*S EENTRO = 0.04011252
eigenvalues EBANDS = -2146.65778843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71640369 eV
energy without entropy = -383.75651621 energy(sigma->0) = -383.72977453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3168482E-04 (-0.1326269E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1559194 magnetization
Broyden mixing:
rms(total) = 0.14820E-03 rms(broyden)= 0.14803E-03
rms(prec ) = 0.16234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
8.6497 5.9637 3.3848 2.4081 2.4081 1.9527 1.9527 1.3514 1.3514 1.2868
1.2868 0.9254 0.9254 0.3010 0.5660 0.5660 0.7965 0.7965 0.9993 0.9993
0.9764 0.8589 0.8589 0.7672 0.7672 0.7102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.31086523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13214218
PAW double counting = 18935.90427278 -18791.45316824
entropy T*S EENTRO = 0.04011010
eigenvalues EBANDS = -2146.65245002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71643537 eV
energy without entropy = -383.75654547 energy(sigma->0) = -383.72980540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1428860E-04 (-0.6257355E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1559171 magnetization
Broyden mixing:
rms(total) = 0.83449E-04 rms(broyden)= 0.83206E-04
rms(prec ) = 0.93382E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
8.6714 6.0659 3.5897 2.5072 2.2130 2.0628 2.0628 1.5552 1.5552 1.2345
1.2345 1.1618 1.1618 0.9373 0.9373 0.3010 0.5660 0.5660 0.7995 0.7995
0.8643 0.8643 0.8188 0.8188 0.8404 0.8404 0.7166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.31232802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13212539
PAW double counting = 18935.81442240 -18791.36331364
entropy T*S EENTRO = 0.04011276
eigenvalues EBANDS = -2146.65099162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71644966 eV
energy without entropy = -383.75656241 energy(sigma->0) = -383.72982058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1449228E-04 (-0.5333609E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1559167 magnetization
Broyden mixing:
rms(total) = 0.73702E-04 rms(broyden)= 0.73545E-04
rms(prec ) = 0.79180E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
8.7682 6.3965 4.0555 2.4974 2.4974 2.0765 1.7777 1.7777 1.3104 1.3104
1.3838 1.3838 0.3010 0.5660 0.5660 0.9275 0.9275 0.7980 0.7980 1.1020
0.9636 0.9636 0.9616 0.8745 0.8745 0.7670 0.7670 0.7094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.32232356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13227427
PAW double counting = 18935.84353120 -18791.39245549
entropy T*S EENTRO = 0.04011506
eigenvalues EBANDS = -2146.64112869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71646415 eV
energy without entropy = -383.75657921 energy(sigma->0) = -383.72983584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4087611E-05 (-0.2295156E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1559167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.38181747
-Hartree energ DENC = -21745.32482036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13232418
PAW double counting = 18935.88021968 -18791.42915306
entropy T*S EENTRO = 0.04011310
eigenvalues EBANDS = -2146.63867486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71646824 eV
energy without entropy = -383.75658134 energy(sigma->0) = -383.72983927
--------------------------------------------------------------------------------------------------------
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 -57.2884 2 -57.3037 3 -57.4225 4 -57.9389 5 -57.8523
6 -58.2652 7 -92.9537 8 -93.0017 9 -93.1312 10 -92.9459
11 -92.9159 12 -93.5482 13 -93.8303 14 -93.4112 15 -93.0038
16 -93.1668 17 -79.2579 18 -79.7214 19 -79.9501 20 -79.5801
21 -80.0002 22 -80.1187 23 -80.7743 24 -80.5167 25 -72.0944
26 -72.3018 27 -72.4599 28 -72.1829 29 -72.6882 30 -72.3387
31 -41.3819 32 -41.3008 33 -43.3295 34 -41.1083 35 -41.0726
36 -41.1296 37 -41.2505 38 -41.2281 39 -41.2291 40 -44.2475
41 -43.7744 42 -39.9039 43 -39.8161 44 -39.9697 45 -39.9581
46 -39.8829 47 -39.9336 48 -43.0178 49 -43.0298 50 -43.1459
51 -43.1594 52 -42.0387 53 -41.9619 54 -43.8979 55 -41.6481
56 -41.6115 57 -41.6876 58 -42.0805 59 -42.0502 60 -42.0268
61 -45.0860 62 -44.9375 63 -40.1522 64 -40.1451 65 -40.0876
66 -40.0567 67 -40.0958 68 -40.0963 69 -43.4284 70 -43.4006
71 -43.0543 72 -43.0630
E-fermi : -5.3117 XC(G=0): -1.0342 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2996 2.00000
2 -24.7743 2.00000
3 -24.5230 2.00000
4 -24.4420 2.00000
5 -24.0118 2.00000
6 -23.9996 2.00000
7 -23.8332 2.00000
8 -23.4748 2.00000
9 -20.8580 2.00000
10 -20.6294 2.00000
11 -20.4972 2.00000
12 -20.4516 2.00000
13 -19.8202 2.00000
14 -19.6542 2.00000
15 -17.5496 2.00000
16 -17.0780 2.00000
17 -16.8439 2.00000
18 -16.6748 2.00000
19 -16.3637 2.00000
20 -16.0396 2.00000
21 -14.1091 2.00000
22 -13.7086 2.00000
23 -13.5259 2.00000
24 -13.0220 2.00000
25 -12.8802 2.00000
26 -12.8453 2.00000
27 -12.7875 2.00000
28 -12.5684 2.00000
29 -12.2365 2.00000
30 -12.0172 2.00000
31 -11.8325 2.00000
32 -11.8111 2.00000
33 -11.5898 2.00000
34 -11.4961 2.00000
35 -11.4803 2.00000
36 -11.4286 2.00000
37 -10.8872 2.00000
38 -10.5043 2.00000
39 -10.4741 2.00000
40 -10.3135 2.00000
41 -10.1111 2.00000
42 -9.9869 2.00000
43 -9.8533 2.00000
44 -9.8028 2.00000
45 -9.7243 2.00000
46 -9.7167 2.00000
47 -9.6581 2.00000
48 -9.6187 2.00000
49 -9.4704 2.00000
50 -9.4409 2.00000
51 -9.3886 2.00000
52 -9.2638 2.00000
53 -9.1742 2.00000
54 -9.0921 2.00000
55 -9.0461 2.00000
56 -8.9657 2.00000
57 -8.8586 2.00000
58 -8.8017 2.00000
59 -8.7584 2.00000
60 -8.5719 2.00000
61 -8.5390 2.00000
62 -8.4839 2.00000
63 -8.3611 2.00000
64 -8.2656 2.00000
65 -8.2527 2.00000
66 -8.1675 2.00000
67 -8.0795 2.00000
68 -7.8950 2.00000
69 -7.8442 2.00000
70 -7.6989 2.00000
71 -7.5856 2.00000
72 -7.5152 2.00000
73 -7.4804 2.00000
74 -7.4156 2.00000
75 -7.4085 2.00000
76 -7.2444 2.00000
77 -7.1498 2.00000
78 -7.1360 2.00000
79 -7.0079 2.00000
80 -6.9927 2.00000
81 -6.7892 2.00000
82 -6.6200 2.00000
83 -6.5426 2.00000
84 -6.3911 2.00000
85 -6.3113 2.00000
86 -6.2580 2.00000
87 -6.1828 2.00000
88 -5.8102 2.00240
89 -5.7824 2.00434
90 -5.5165 2.05486
91 -5.4999 2.03573
92 -5.4470 1.90267
93 -1.0459 -0.00000
94 -0.6113 -0.00000
95 -0.4617 -0.00000
96 -0.3698 -0.00000
97 -0.3385 -0.00000
98 -0.2098 -0.00000
99 -0.1193 -0.00000
100 0.0860 0.00000
101 0.1321 0.00000
102 0.1501 0.00000
103 0.1968 0.00000
104 0.2824 0.00000
105 0.3385 0.00000
106 0.3763 0.00000
107 0.4226 0.00000
108 0.4482 0.00000
109 0.4856 0.00000
110 0.5153 0.00000
111 0.5399 0.00000
112 0.6034 0.00000
113 0.6218 0.00000
114 0.6441 0.00000
115 0.7237 0.00000
116 0.7345 0.00000
117 0.7445 0.00000
118 0.7821 0.00000
119 0.8134 0.00000
120 0.8741 0.00000
121 0.8992 0.00000
122 0.9270 0.00000
123 0.9468 0.00000
124 0.9756 0.00000
125 1.0016 0.00000
126 1.0315 0.00000
127 1.0446 0.00000
128 1.0731 0.00000
129 1.0885 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 8.416 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 8.416 0.004 -0.002 -18.604 -0.008 0.004
0.009 0.012 0.004 8.408 0.003 -0.008 -18.587 -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
7.247 -3.069 0.059 -0.174 -0.109 0.008 -0.027 -0.017
-3.069 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 4851.96201 5105.89245 5443.51495 2072.40671 919.06747 -2145.03886
Hartree 6621.21867 7176.15883 7947.93883 1797.90183 748.76728 -1963.97519
E(xc) -723.00496 -723.71580 -724.88971 0.69233 0.41223 -0.18978
Local -13407.76186-14258.79304-15427.80349 -3843.30004 -1640.89714 4113.71856
n-local -64.82852 -62.95422 -66.67820 0.68646 0.54284 0.47591
augment 8.17491 9.80960 13.57496 -1.45383 -1.07892 -0.18107
Kinetic 2689.26569 2729.63656 2789.83229 -26.85165 -26.61799 -4.87653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2113169 -11.2028686 -11.7476305 0.0818138 0.1957715 -0.0669746
in kB -2.1738550 -1.9943313 -2.0913097 0.0145645 0.0348512 -0.0119228
external PRESSURE = -2.0864987 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 -.272E+02 0.113E+03 -.106E+03 0.265E+02 -.110E+03 -.148E+01 0.646E+00 -.299E+01 0.139E-03 -.210E-04 0.124E-03
-.699E+01 0.156E+03 -.725E+02 0.590E+01 -.153E+03 0.716E+02 0.111E+01 -.285E+01 0.871E+00 0.125E-03 0.119E-03 -.448E-04
0.541E+01 0.128E+03 0.258E+02 -.702E+01 -.125E+03 -.252E+02 0.161E+01 -.251E+01 -.515E+00 0.151E-04 0.496E-04 0.101E-04
-.172E+03 -.222E+02 0.522E+02 0.169E+03 0.224E+02 -.500E+02 0.295E+01 -.248E+00 -.218E+01 -.121E-03 -.643E-04 -.248E-04
-.101E+03 0.428E+02 -.173E+03 0.999E+02 -.418E+02 0.170E+03 0.655E+00 -.928E+00 0.283E+01 -.550E-04 -.815E-04 -.710E-04
-.116E+03 -.942E+02 -.136E+03 0.115E+03 0.935E+02 0.133E+03 0.919E+00 0.678E+00 0.269E+01 -.778E-04 -.117E-03 -.356E-04
0.294E+02 0.299E+02 0.118E+01 -.256E+02 -.310E+02 -.126E+01 -.389E+01 0.109E+01 0.207E-01 0.767E-04 0.152E-04 -.411E-04
0.578E+02 0.203E+02 0.479E+02 -.580E+02 -.232E+02 -.491E+02 0.164E+00 0.286E+01 0.119E+01 -.216E-04 -.493E-04 -.266E-04
0.170E+03 -.138E+03 -.224E+02 -.172E+03 0.140E+03 0.232E+02 0.206E+01 -.218E+01 -.799E+00 0.345E-03 0.356E-03 -.152E-03
0.578E+02 0.713E+02 -.137E+03 -.573E+02 -.723E+02 0.139E+03 -.423E+00 0.943E+00 -.230E+01 -.171E-05 -.463E-04 0.340E-03
0.849E+02 0.179E+03 0.163E+01 -.848E+02 -.181E+03 -.267E+01 -.753E-01 0.212E+01 0.103E+01 0.123E-03 -.258E-03 -.130E-03
-.112E+03 -.184E+02 -.486E+02 0.114E+03 0.197E+02 0.513E+02 -.172E+01 -.128E+01 -.267E+01 -.870E-04 -.148E-03 -.158E-03
-.119E+03 -.744E+02 -.335E+02 0.121E+03 0.728E+02 0.357E+02 -.204E+01 0.161E+01 -.222E+01 -.664E-04 -.182E-03 -.115E-05
-.147E+02 0.302E+02 0.188E+03 0.134E+02 -.316E+02 -.191E+03 0.122E+01 0.144E+01 0.343E+01 -.745E-05 -.112E-03 0.177E-03
0.252E+02 0.137E+03 -.665E+02 -.270E+02 -.138E+03 0.681E+02 0.164E+01 0.971E+00 -.167E+01 0.186E-05 0.189E-04 -.227E-03
-.143E+03 0.153E+03 -.508E+02 0.145E+03 -.154E+03 0.518E+02 -.189E+01 0.102E+01 -.941E+00 -.324E-03 0.610E-04 -.487E-05
0.840E+02 -.197E+03 -.273E+03 -.111E+03 0.204E+03 0.300E+03 0.266E+02 -.753E+01 -.266E+02 0.695E-04 -.175E-03 -.123E-03
0.163E+03 -.638E+02 0.681E+02 -.163E+03 0.621E+02 -.825E+02 0.802E+00 0.170E+01 0.144E+02 0.508E-03 0.179E-03 -.940E-04
-.148E+02 -.154E+03 -.218E+03 -.143E+02 0.154E+03 0.239E+03 0.292E+02 -.167E+00 -.202E+02 -.123E-03 -.199E-03 -.152E-03
0.122E+03 -.204E+03 0.252E+03 -.152E+03 0.221E+03 -.268E+03 0.306E+02 -.168E+02 0.164E+02 -.512E-04 -.124E-03 0.224E-04
0.116E+03 -.818E+02 0.768E+01 -.144E+03 0.591E+02 -.655E+01 0.280E+02 0.227E+02 -.114E+01 -.348E-04 -.226E-03 -.775E-04
-.118E+03 0.462E+02 0.917E+02 0.122E+03 -.483E+02 -.902E+02 -.406E+01 0.200E+01 -.154E+01 -.356E-04 -.208E-03 -.509E-04
0.118E+03 -.231E+03 0.283E+02 -.133E+03 0.200E+03 -.304E+02 0.144E+02 0.303E+02 0.212E+01 0.596E-04 -.200E-03 -.390E-04
-.212E+03 -.205E+03 0.187E+03 0.206E+03 0.194E+03 -.223E+03 0.632E+01 0.114E+02 0.357E+02 -.174E-03 -.217E-03 0.528E-04
0.126E+03 0.527E+02 -.525E+02 -.125E+03 -.537E+02 0.529E+02 -.579E+00 0.965E+00 -.374E+00 0.303E-03 0.262E-04 -.307E-04
0.138E+03 0.104E+03 0.162E+03 -.139E+03 -.119E+03 -.160E+03 0.129E+01 0.149E+02 -.143E+01 0.802E-04 0.677E-04 -.502E-04
0.189E+03 -.199E+02 -.107E+03 -.185E+03 0.109E+02 0.119E+03 -.414E+01 0.895E+01 -.112E+02 0.414E-04 0.423E-04 0.590E-04
-.709E+02 0.127E+03 0.340E+02 0.712E+02 -.128E+03 -.346E+02 -.109E+00 0.942E+00 0.625E+00 -.276E-03 -.155E-03 -.118E-03
-.250E+03 0.570E+02 0.560E+02 0.254E+03 -.683E+02 -.508E+02 -.323E+01 0.113E+02 -.516E+01 -.344E-03 -.426E-04 0.979E-04
0.635E+02 0.181E+03 0.834E+02 -.692E+02 -.185E+03 -.702E+02 0.570E+01 0.453E+01 -.132E+02 0.475E-04 0.153E-03 0.194E-03
0.392E+02 0.370E+02 0.702E+02 -.407E+02 -.403E+02 -.740E+02 0.148E+01 0.338E+01 0.377E+01 0.444E-04 0.307E-04 0.434E-04
0.523E+02 -.702E+02 0.390E+02 -.546E+02 0.748E+02 -.402E+02 0.227E+01 -.462E+01 0.126E+01 0.503E-04 -.549E-04 0.257E-04
-.597E+02 -.624E+02 -.342E+02 0.670E+02 0.655E+02 0.332E+02 -.734E+01 -.313E+01 0.100E+01 -.745E-05 -.324E-04 -.138E-04
0.131E+02 0.759E+02 0.292E+02 -.143E+02 -.797E+02 -.327E+02 0.127E+01 0.380E+01 0.357E+01 0.441E-04 0.280E-04 0.133E-04
0.183E+02 0.456E+02 -.695E+02 -.206E+02 -.470E+02 0.741E+02 0.228E+01 0.138E+01 -.467E+01 0.503E-04 0.179E-04 -.209E-04
-.516E+02 0.378E+02 -.317E+02 0.569E+02 -.380E+02 0.325E+02 -.529E+01 0.157E+00 -.771E+00 -.269E-05 0.997E-05 -.514E-05
-.428E+02 0.186E+02 0.141E+00 0.481E+02 -.178E+02 -.378E+00 -.529E+01 -.882E+00 0.242E+00 -.366E-04 -.905E-05 -.219E-06
0.235E+02 0.504E+02 0.618E+02 -.248E+02 -.528E+02 -.664E+02 0.136E+01 0.240E+01 0.461E+01 0.156E-04 0.161E-04 0.217E-04
0.387E+01 0.668E+02 -.412E+02 -.475E+01 -.704E+02 0.452E+02 0.881E+00 0.352E+01 -.400E+01 0.108E-04 0.194E-04 -.158E-04
-.808E+02 -.489E+02 -.451E+02 0.885E+02 0.515E+02 0.460E+02 -.772E+01 -.261E+01 -.961E+00 0.604E-05 -.192E-04 -.866E-05
-.625E+02 -.318E+02 0.522E+02 0.704E+02 0.325E+02 -.537E+02 -.793E+01 -.678E+00 0.157E+01 -.359E-04 -.213E-04 0.944E-06
0.257E+02 -.493E+02 -.381E+02 -.258E+02 0.512E+02 0.405E+02 0.515E-01 -.186E+01 -.246E+01 0.439E-04 0.426E-04 0.111E-05
0.533E+02 -.400E+02 0.320E+02 -.551E+02 0.411E+02 -.342E+02 0.179E+01 -.118E+01 0.224E+01 0.172E-04 0.429E-04 -.236E-04
0.219E+02 0.528E+02 -.277E+02 -.223E+02 -.558E+02 0.282E+02 0.421E+00 0.304E+01 -.490E+00 0.206E-04 -.346E-04 0.345E-04
-.764E+01 -.622E+01 -.514E+02 0.964E+01 0.742E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 0.442E-04 0.809E-05 0.479E-04
-.131E+02 0.554E+02 -.182E+01 0.158E+02 -.569E+02 0.201E+01 -.267E+01 0.153E+01 -.189E+00 0.500E-04 -.252E-04 0.382E-05
0.472E+02 0.504E+02 -.462E+01 -.496E+02 -.523E+02 0.543E+01 0.231E+01 0.188E+01 -.804E+00 0.532E-05 -.337E-04 -.535E-05
-.317E+02 -.281E+01 0.686E+02 0.375E+02 0.480E+01 -.725E+02 -.576E+01 -.199E+01 0.388E+01 0.745E-04 0.314E-04 -.445E-04
0.874E+02 -.223E+02 0.490E+02 -.934E+02 0.256E+02 -.514E+02 0.596E+01 -.323E+01 0.239E+01 -.534E-04 0.451E-04 -.384E-04
0.329E+02 -.793E+02 -.321E+02 -.330E+02 0.863E+02 0.338E+02 0.172E+00 -.700E+01 -.171E+01 0.195E-05 0.253E-04 0.854E-05
0.925E+02 0.175E+02 0.231E+02 -.985E+02 -.196E+02 -.265E+02 0.597E+01 0.201E+01 0.346E+01 -.251E-04 0.102E-04 -.767E-05
-.961E+02 0.145E+02 -.750E+01 0.101E+03 -.163E+02 0.879E+01 -.479E+01 0.177E+01 -.129E+01 -.477E-04 -.754E-05 -.658E-05
-.345E+02 -.950E+01 0.824E+02 0.345E+02 0.955E+01 -.877E+02 0.644E-01 -.453E-01 0.529E+01 -.279E-04 -.173E-04 0.170E-04
0.204E+02 -.937E+02 0.964E+01 -.202E+02 0.102E+03 -.102E+02 -.302E+00 -.785E+01 0.578E+00 -.111E-04 -.102E-03 -.734E-05
-.765E+02 0.359E+02 -.382E+02 0.812E+02 -.386E+02 0.384E+02 -.468E+01 0.263E+01 -.249E+00 -.364E-05 -.244E-04 -.372E-05
0.183E+02 0.470E+02 -.557E+02 -.222E+02 -.505E+02 0.572E+02 0.381E+01 0.350E+01 -.152E+01 -.135E-04 -.255E-04 -.663E-06
-.219E+02 -.319E+02 -.760E+02 0.220E+02 0.358E+02 0.797E+02 -.123E+00 -.390E+01 -.367E+01 -.980E-05 -.123E-04 0.402E-05
-.132E+02 -.758E+02 -.406E+02 0.124E+02 0.809E+02 0.420E+02 0.760E+00 -.511E+01 -.140E+01 -.238E-04 0.114E-04 0.106E-04
-.847E+02 -.574E+01 -.327E+02 0.899E+02 0.462E+01 0.334E+02 -.521E+01 0.111E+01 -.747E+00 0.139E-04 -.315E-04 0.373E-05
0.343E+01 0.658E+01 -.699E+02 -.620E+01 -.954E+01 0.734E+02 0.277E+01 0.297E+01 -.355E+01 -.264E-04 -.337E-04 0.145E-04
0.440E+02 -.120E+03 0.781E+01 -.469E+02 0.128E+03 -.824E+01 0.288E+01 -.779E+01 0.435E+00 -.191E-04 0.172E-04 -.464E-05
-.806E+02 -.953E+02 -.180E+02 0.853E+02 0.101E+03 0.210E+02 -.469E+01 -.617E+01 -.298E+01 0.219E-04 0.242E-04 0.270E-04
0.331E+02 0.589E+01 0.464E+02 -.360E+02 -.593E+01 -.473E+02 0.295E+01 0.419E-01 0.897E+00 0.202E-04 -.352E-04 0.930E-05
-.316E+02 -.651E+01 0.638E+02 0.334E+02 0.719E+01 -.662E+02 -.181E+01 -.671E+00 0.242E+01 -.312E-04 -.187E-04 0.222E-04
-.142E+02 0.543E+02 -.347E+02 0.154E+02 -.565E+02 0.366E+02 -.116E+01 0.212E+01 -.190E+01 -.394E-04 0.544E-04 -.546E-04
0.282E+02 0.201E+02 -.219E+02 -.305E+02 -.185E+02 0.233E+02 0.234E+01 -.155E+01 -.138E+01 0.425E-04 -.407E-04 -.488E-04
-.373E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.557E+00 -.220E+00 -.301E+01 -.390E-04 0.596E-05 -.123E-04
-.324E+02 0.595E+02 0.876E+01 0.327E+02 -.624E+02 -.960E+01 -.260E+00 0.294E+01 0.842E+00 -.637E-04 0.524E-04 0.724E-05
-.746E+02 -.493E+02 -.252E+02 0.775E+02 0.551E+02 0.285E+02 -.291E+01 -.577E+01 -.328E+01 -.330E-04 0.143E-04 0.264E-04
-.469E+02 0.522E+01 0.875E+02 0.476E+02 -.484E+01 -.948E+02 -.690E+00 -.369E+00 0.722E+01 -.489E-04 0.196E-05 -.185E-04
0.578E+02 -.412E+01 0.623E+02 -.625E+02 0.730E+01 -.665E+02 0.476E+01 -.321E+01 0.426E+01 0.784E-04 -.231E-04 0.725E-04
-.321E+02 0.784E+02 0.510E+02 0.357E+02 -.834E+02 -.545E+02 -.360E+01 0.505E+01 0.351E+01 -.505E-04 0.103E-03 0.602E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.627E+02 0.543E+01 -.341E-12 -.256E-12 0.199E-12 0.103E+03 0.627E+02 -.541E+01 0.141E-03 -.153E-02 -.440E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74485 10.93288 6.20945 0.007933 -0.009966 0.014861
10.61050 8.69628 8.39181 0.012964 -0.005722 0.003990
13.53076 9.54424 5.92601 0.005599 0.003182 0.005715
18.98059 12.91990 5.23464 -0.018722 -0.003483 0.008006
18.01853 11.03183 7.51941 -0.013466 0.003180 -0.003660
19.35661 15.03021 7.53987 0.001044 -0.003136 0.003769
10.04424 10.40248 7.87178 -0.110817 -0.034460 -0.056491
12.59562 11.14920 6.14517 -0.031303 -0.016484 0.002972
6.88203 10.45627 8.38389 -0.083973 0.020313 0.026211
5.61911 8.72904 10.50898 0.005599 0.000083 -0.005516
6.30889 7.54052 7.77095 0.001666 -0.003656 -0.008366
17.68675 11.66894 5.79481 -0.013712 0.073625 0.052003
18.81098 14.68936 5.78252 -0.000647 0.002132 -0.004851
17.52109 9.17203 3.69349 -0.050942 0.054563 0.044840
16.59035 6.48694 4.69327 -0.146245 -0.147572 -0.111006
19.53517 7.10479 4.71753 -0.151203 -0.030527 0.054238
10.43780 11.53663 9.01033 0.062691 0.049476 0.016561
8.39063 10.37111 7.76461 0.214875 0.000504 -0.037546
12.98266 11.84340 7.63041 0.084393 0.022223 0.021881
12.98906 12.17774 4.90130 0.103282 0.017597 -0.013216
16.17704 12.37835 5.70980 -0.000291 -0.041245 -0.003527
17.71155 10.38028 4.79059 0.001567 -0.124193 -0.101498
17.16615 14.98601 5.60954 -0.006651 0.002350 0.004906
19.64442 15.67655 4.73389 -0.007910 0.000403 0.005879
6.29251 8.89425 8.89665 -0.000108 0.010637 0.003078
6.12708 7.96380 6.11417 -0.017685 -0.006355 0.012564
4.10656 9.51054 10.81125 0.018744 -0.011711 0.000243
17.89281 7.61004 4.33787 0.199876 0.059528 0.019288
20.76379 8.02790 3.95163 0.034004 0.025379 0.000870
15.86920 5.62260 3.38797 0.022012 -0.009868 -0.013923
10.44356 10.21701 5.42586 0.006838 0.000912 0.003447
10.27535 11.89939 5.95499 0.007009 0.000692 -0.007000
11.33609 11.90339 8.86786 -0.045295 -0.021862 0.008927
10.34981 7.92428 7.65107 -0.000851 0.015852 0.008561
10.13888 8.41899 9.34741 0.000908 0.001777 -0.010597
11.70167 8.67151 8.54152 -0.037455 0.001811 -0.002376
14.61384 9.73408 5.88046 0.009819 -0.011253 0.004805
13.24373 9.05777 4.98145 0.004254 -0.010060 -0.001919
13.34549 8.83373 6.74401 -0.002157 -0.006703 0.007325
13.90419 12.14334 7.72359 -0.071955 -0.022763 0.000908
13.94947 12.24074 4.73068 -0.070903 0.001695 0.027156
6.83187 11.34062 9.58790 -0.005260 0.002242 0.001210
6.01567 11.01904 7.30912 -0.011057 0.000854 0.000370
5.41861 7.26721 10.72303 0.002682 0.003211 -0.001357
6.56570 9.31203 11.49957 0.007179 0.003458 -0.002147
7.60704 6.80901 7.85833 0.002325 -0.001006 -0.000436
5.18118 6.64832 8.17059 -0.003536 0.002503 -0.000819
6.93661 8.25699 5.57417 0.019247 0.005963 -0.012169
5.28728 8.43228 5.78259 0.002896 0.002230 -0.001985
4.08278 10.50201 11.03656 0.003899 0.020159 0.002316
3.26560 9.23402 10.30974 -0.008243 -0.001973 -0.003532
19.98234 12.55226 5.51531 0.002600 -0.004410 0.002163
18.95731 12.93583 4.13012 -0.004636 0.001258 -0.009322
16.24034 13.35894 5.63866 -0.006642 0.021081 -0.003683
18.98177 10.50013 7.56121 -0.005739 0.003181 0.005243
17.23503 10.32126 7.82414 -0.005102 0.003961 0.003048
18.04507 11.84290 8.26266 -0.007254 0.005328 -0.000041
19.19885 16.08585 7.81245 0.000012 -0.003711 0.000923
20.42452 14.80197 7.68034 -0.006873 -0.001019 -0.000028
18.78669 14.41896 8.25590 0.001650 0.001320 -0.002129
16.85404 15.90347 5.56574 0.000428 -0.003511 0.000449
20.18221 16.39019 5.10970 -0.005051 -0.006058 -0.003065
16.08991 9.13287 3.26346 0.018787 0.005484 0.002246
18.39553 9.49404 2.53049 0.009702 0.003926 -0.003250
17.18484 5.46847 5.60927 0.017480 0.005760 0.008711
15.48276 7.24030 5.34147 0.009726 0.006186 0.009566
19.80986 7.22627 6.18155 0.003751 0.005101 -0.011957
19.64641 5.67559 4.29708 0.013219 0.008068 -0.004066
21.16127 8.84404 4.40566 0.016134 0.018275 0.011126
20.85241 8.08693 2.94225 0.006182 0.003556 -0.057643
15.20226 6.08703 2.77348 0.049726 -0.028078 0.043793
16.39247 4.91162 2.87825 -0.041021 0.069765 0.044959
-----------------------------------------------------------------------------------
total drift: 0.005192 0.086204 0.024524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7164682387 eV
energy without entropy= -383.7565813401 energy(sigma->0) = -383.72983927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.493 0.013 2.177
2 0.672 1.503 0.017 2.192
3 0.672 1.505 0.017 2.195
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 0.955 0.331 1.952
8 0.673 0.961 0.317 1.951
9 0.674 0.967 0.277 1.917
10 0.679 0.981 0.236 1.895
11 0.679 0.981 0.236 1.897
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.948
14 0.671 0.964 0.277 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.979 0.238 1.896
17 1.245 2.946 0.011 4.201
18 1.233 2.979 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.246 2.940 0.011 4.197
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 2.188 0.006 3.170
26 0.962 2.240 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.198 0.006 3.178
29 0.960 2.245 0.014 3.219
30 0.962 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.151 0.006 0.000 0.158
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 0.147 0.006 0.000 0.153
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 0.152
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.160 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): 334.828
User time (sec): 329.210
System time (sec): 5.618
Elapsed time (sec): 335.078
Maximum memory used (kb): 2867252.
Average memory used (kb): N/A
Minor page faults: 257387
Major page faults: 0
Voluntary context switches: 4171