iterations/neb0_image01_iter40_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:29:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.532 0.300- 31 1.10 32 1.11 8 1.83 7 1.87
2 0.253 0.396 0.260- 36 1.09 34 1.09 35 1.10 7 1.85
3 0.123 0.459 0.207- 39 1.10 38 1.11 37 1.11 8 1.86
4 0.658 0.643 0.506- 52 1.10 53 1.11 13 1.84 12 1.89
5 0.560 0.577 0.517- 56 1.10 57 1.10 55 1.12 12 1.93
6 0.607 0.778 0.504- 60 1.11 58 1.11 59 1.13 13 1.91
7 0.255 0.488 0.261- 17 1.66 18 1.69 2 1.85 1 1.87
8 0.157 0.535 0.221- 20 1.65 19 1.66 1 1.83 3 1.86
9 0.350 0.542 0.338- 42 1.40 43 1.41 18 1.66 25 1.76
10 0.439 0.474 0.344- 44 1.43 45 1.46 27 1.71 25 1.73
11 0.365 0.424 0.463- 46 1.48 47 1.49 26 1.75 25 1.78
12 0.619 0.575 0.466- 21 1.68 22 1.70 4 1.89 5 1.93
13 0.656 0.727 0.457- 24 1.67 23 1.76 4 1.84 6 1.91
14 0.651 0.423 0.464- 63 1.52 64 1.53 22 1.68 28 1.76
15 0.583 0.324 0.388- 65 1.46 66 1.50 30 1.72 28 1.77
16 0.578 0.360 0.579- 67 1.53 68 1.54 28 1.74 29 1.76
17 0.265 0.510 0.156- 33 1.06 7 1.66
18 0.301 0.503 0.322- 9 1.66 7 1.69
19 0.179 0.558 0.124- 40 1.01 8 1.66
20 0.125 0.593 0.267- 41 1.04 8 1.65
21 0.619 0.580 0.354- 54 0.97 12 1.68
22 0.646 0.504 0.494- 14 1.68 12 1.70
23 0.668 0.708 0.345- 61 1.04 13 1.76
24 0.698 0.780 0.472- 62 0.97 13 1.67
25 0.386 0.483 0.386- 10 1.73 9 1.76 11 1.78
26 0.330 0.456 0.548- 48 1.00 49 1.06 11 1.75
27 0.463 0.552 0.356- 51 0.95 50 1.08 10 1.71
28 0.604 0.373 0.476- 16 1.74 14 1.76 15 1.77
29 0.611 0.381 0.672- 70 1.02 69 1.07 16 1.76
30 0.615 0.261 0.344- 71 0.98 72 1.08 15 1.72
31 0.191 0.503 0.357- 1 1.10
32 0.214 0.583 0.320- 1 1.11
33 0.244 0.547 0.126- 17 1.06
34 0.248 0.368 0.321- 2 1.09
35 0.284 0.373 0.236- 2 1.10
36 0.226 0.382 0.215- 2 1.09
37 0.097 0.470 0.157- 3 1.11
38 0.106 0.445 0.271- 3 1.11
39 0.143 0.416 0.185- 3 1.10
40 0.160 0.589 0.090- 19 1.01
41 0.093 0.579 0.283- 20 1.04
42 0.366 0.565 0.257- 9 1.40
43 0.346 0.597 0.398- 9 1.41
44 0.459 0.418 0.388- 10 1.43
45 0.439 0.458 0.249- 10 1.46
46 0.334 0.377 0.419- 11 1.48
47 0.404 0.387 0.499- 11 1.49
48 0.300 0.473 0.533- 26 1.00
49 0.343 0.494 0.589- 26 1.06
50 0.485 0.570 0.305- 27 1.08
51 0.472 0.579 0.404- 27 0.95
52 0.657 0.643 0.580- 4 1.10
53 0.693 0.630 0.490- 4 1.11
54 0.628 0.622 0.326- 21 0.97
55 0.554 0.573 0.590- 5 1.12
56 0.538 0.539 0.486- 5 1.10
57 0.542 0.624 0.500- 5 1.10
58 0.605 0.829 0.475- 6 1.11
59 0.611 0.783 0.579- 6 1.13
60 0.574 0.755 0.495- 6 1.11
61 0.664 0.752 0.308- 23 1.04
62 0.702 0.806 0.527- 24 0.97
63 0.661 0.417 0.364- 14 1.52
64 0.690 0.398 0.519- 14 1.53
65 0.540 0.295 0.417- 15 1.46
66 0.575 0.364 0.305- 15 1.50
67 0.536 0.403 0.591- 16 1.53
68 0.566 0.285 0.589- 16 1.54
69 0.617 0.434 0.675- 29 1.07
70 0.640 0.358 0.685- 29 1.02
71 0.636 0.268 0.295- 30 0.98
72 0.622 0.214 0.378- 30 1.08
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)
0.203216950 0.531800320 0.300397560
0.253173250 0.395764950 0.259586950
0.122708040 0.458757490 0.207304710
0.657670810 0.642892870 0.506489910
0.559620380 0.577216950 0.516712270
0.607169610 0.777849730 0.504145150
0.255042840 0.488389890 0.261355870
0.156821250 0.535466240 0.221245260
0.349741480 0.542333000 0.338488000
0.439440890 0.474354130 0.343987780
0.364533270 0.423949890 0.463233150
0.618708640 0.575090560 0.466006130
0.655557540 0.727067290 0.457241860
0.650958930 0.423301630 0.463655000
0.582561290 0.323577730 0.387536430
0.577902510 0.359951200 0.578525840
0.264574410 0.510182600 0.156116830
0.301428980 0.503394330 0.321551060
0.179486600 0.557558520 0.124392650
0.124940410 0.593318590 0.266823220
0.618835280 0.580155750 0.353991970
0.646087190 0.503952220 0.494250870
0.668362220 0.708313280 0.345395010
0.697984310 0.779778920 0.472352230
0.386008630 0.483285590 0.386286990
0.330135190 0.455924580 0.547690620
0.462968750 0.551553590 0.355894360
0.603517940 0.372564420 0.476000730
0.610972450 0.381145260 0.671637710
0.614928170 0.260626670 0.343709390
0.190689320 0.502959870 0.357459140
0.213809040 0.583040760 0.319673550
0.244208670 0.547344830 0.126413140
0.247512720 0.368226230 0.321117390
0.284114080 0.372515540 0.235693110
0.225993920 0.381781120 0.215479480
0.096885080 0.469888060 0.156507480
0.105983410 0.445336540 0.270627540
0.143001630 0.416043270 0.184808190
0.159521550 0.588768470 0.089848630
0.092640020 0.578856700 0.283073000
0.366346960 0.565009800 0.256611540
0.345624970 0.596661700 0.397665380
0.459222630 0.417944820 0.387606220
0.438628490 0.458057760 0.249423850
0.333886010 0.376623490 0.419040120
0.403959330 0.387323180 0.499338760
0.299705770 0.472867150 0.533257920
0.343406170 0.494350950 0.588853340
0.485000210 0.570358020 0.304668810
0.471546100 0.579391960 0.404445230
0.657023760 0.642564820 0.579915370
0.692845600 0.630479850 0.490082850
0.628227420 0.621685960 0.326275630
0.553734800 0.573215350 0.590484880
0.537840950 0.539484390 0.486492240
0.542420210 0.624308190 0.499646480
0.605345350 0.829027570 0.475491970
0.610561150 0.782853450 0.578627520
0.573701000 0.755248910 0.495376610
0.664415000 0.751735200 0.308345960
0.701570650 0.805664230 0.526854510
0.660551600 0.417364840 0.364431780
0.690408160 0.398318180 0.519495210
0.540087930 0.295415540 0.417333850
0.574594150 0.364245600 0.305385970
0.535987580 0.402965730 0.590527720
0.565877560 0.285293250 0.588605670
0.617428060 0.433913910 0.674773540
0.640332070 0.357823110 0.684823100
0.636310450 0.268439850 0.295058110
0.621670160 0.214388410 0.378162180
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)
0.20321695 0.53180032 0.30039756
0.25317325 0.39576495 0.25958695
0.12270804 0.45875749 0.20730471
0.65767081 0.64289287 0.50648991
0.55962038 0.57721695 0.51671227
0.60716961 0.77784973 0.50414515
0.25504284 0.48838989 0.26135587
0.15682125 0.53546624 0.22124526
0.34974148 0.54233300 0.33848800
0.43944089 0.47435413 0.34398778
0.36453327 0.42394989 0.46323315
0.61870864 0.57509056 0.46600613
0.65555754 0.72706729 0.45724186
0.65095893 0.42330163 0.46365500
0.58256129 0.32357773 0.38753643
0.57790251 0.35995120 0.57852584
0.26457441 0.51018260 0.15611683
0.30142898 0.50339433 0.32155106
0.17948660 0.55755852 0.12439265
0.12494041 0.59331859 0.26682322
0.61883528 0.58015575 0.35399197
0.64608719 0.50395222 0.49425087
0.66836222 0.70831328 0.34539501
0.69798431 0.77977892 0.47235223
0.38600863 0.48328559 0.38628699
0.33013519 0.45592458 0.54769062
0.46296875 0.55155359 0.35589436
0.60351794 0.37256442 0.47600073
0.61097245 0.38114526 0.67163771
0.61492817 0.26062667 0.34370939
0.19068932 0.50295987 0.35745914
0.21380904 0.58304076 0.31967355
0.24420867 0.54734483 0.12641314
0.24751272 0.36822623 0.32111739
0.28411408 0.37251554 0.23569311
0.22599392 0.38178112 0.21547948
0.09688508 0.46988806 0.15650748
0.10598341 0.44533654 0.27062754
0.14300163 0.41604327 0.18480819
0.15952155 0.58876847 0.08984863
0.09264002 0.57885670 0.28307300
0.36634696 0.56500980 0.25661154
0.34562497 0.59666170 0.39766538
0.45922263 0.41794482 0.38760622
0.43862849 0.45805776 0.24942385
0.33388601 0.37662349 0.41904012
0.40395933 0.38732318 0.49933876
0.29970577 0.47286715 0.53325792
0.34340617 0.49435095 0.58885334
0.48500021 0.57035802 0.30466881
0.47154610 0.57939196 0.40444523
0.65702376 0.64256482 0.57991537
0.69284560 0.63047985 0.49008285
0.62822742 0.62168596 0.32627563
0.55373480 0.57321535 0.59048488
0.53784095 0.53948439 0.48649224
0.54242021 0.62430819 0.49964648
0.60534535 0.82902757 0.47549197
0.61056115 0.78285345 0.57862752
0.57370100 0.75524891 0.49537661
0.66441500 0.75173520 0.30834596
0.70157065 0.80566423 0.52685451
0.66055160 0.41736484 0.36443178
0.69040816 0.39831818 0.51949521
0.54008793 0.29541554 0.41733385
0.57459415 0.36424560 0.30538597
0.53598758 0.40296573 0.59052772
0.56587756 0.28529325 0.58860567
0.61742806 0.43391391 0.67477354
0.64033207 0.35782311 0.68482310
0.63631045 0.26843985 0.29505811
0.62167016 0.21438841 0.37816218
position of ions in cartesian coordinates (Angst):
6.09650850 10.63600640 4.50596340
7.59519750 7.91529900 3.89380425
3.68124120 9.17514980 3.10957065
19.73012430 12.85785740 7.59734865
16.78861140 11.54433900 7.75068405
18.21508830 15.55699460 7.56217725
7.65128520 9.76779780 3.92033805
4.70463750 10.70932480 3.31867890
10.49224440 10.84666000 5.07732000
13.18322670 9.48708260 5.15981670
10.93599810 8.47899780 6.94849725
18.56125920 11.50181120 6.99009195
19.66672620 14.54134580 6.85862790
19.52876790 8.46603260 6.95482500
17.47683870 6.47155460 5.81304645
17.33707530 7.19902400 8.67788760
7.93723230 10.20365200 2.34175245
9.04286940 10.06788660 4.82326590
5.38459800 11.15117040 1.86588975
3.74821230 11.86637180 4.00234830
18.56505840 11.60311500 5.30987955
19.38261570 10.07904440 7.41376305
20.05086660 14.16626560 5.18092515
20.93952930 15.59557840 7.08528345
11.58025890 9.66571180 5.79430485
9.90405570 9.11849160 8.21535930
13.88906250 11.03107180 5.33841540
18.10553820 7.45128840 7.14001095
18.32917350 7.62290520 10.07456565
18.44784510 5.21253340 5.15564085
5.72067960 10.05919740 5.36188710
6.41427120 11.66081520 4.79510325
7.32626010 10.94689660 1.89619710
7.42538160 7.36452460 4.81676085
8.52342240 7.45031080 3.53539665
6.77981760 7.63562240 3.23219220
2.90655240 9.39776120 2.34761220
3.17950230 8.90673080 4.05941310
4.29004890 8.32086540 2.77212285
4.78564650 11.77536940 1.34772945
2.77920060 11.57713400 4.24609500
10.99040880 11.30019600 3.84917310
10.36874910 11.93323400 5.96498070
13.77667890 8.35889640 5.81409330
13.15885470 9.16115520 3.74135775
10.01658030 7.53246980 6.28560180
12.11877990 7.74646360 7.49008140
8.99117310 9.45734300 7.99886880
10.30218510 9.88701900 8.83280010
14.55000630 11.40716040 4.57003215
14.14638300 11.58783920 6.06667845
19.71071280 12.85129640 8.69873055
20.78536800 12.60959700 7.35124275
18.84682260 12.43371920 4.89413445
16.61204400 11.46430700 8.85727320
16.13522850 10.78968780 7.29738360
16.27260630 12.48616380 7.49469720
18.16036050 16.58055140 7.13237955
18.31683450 15.65706900 8.67941280
17.21103000 15.10497820 7.43064915
19.93245000 15.03470400 4.62518940
21.04711950 16.11328460 7.90281765
19.81654800 8.34729680 5.46647670
20.71224480 7.96636360 7.79242815
16.20263790 5.90831080 6.26000775
17.23782450 7.28491200 4.58078955
16.07962740 8.05931460 8.85791580
16.97632680 5.70586500 8.82908505
18.52284180 8.67827820 10.12160310
19.20996210 7.15646220 10.27234650
19.08931350 5.36879700 4.42587165
18.65010480 4.28776820 5.67243270
--------------------------------------------------------------------------------------------------------
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 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2418
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1433285E+04 (-0.4407263E+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 = 13595.08269207
-Hartree energ DENC = -19138.41161289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.48730615
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00825587
eigenvalues EBANDS = -1091.71471896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1433.28536269 eV
energy without entropy = 1433.29361856 energy(sigma->0) = 1433.28811464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1207949E+04 (-0.1132935E+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 = 13595.08269207
-Hartree energ DENC = -19138.41161289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.48730615
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03161538
eigenvalues EBANDS = -2299.70392058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.33603231 eV
energy without entropy = 225.30441694 energy(sigma->0) = 225.32549386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5841944E+03 (-0.5803859E+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 = 13595.08269207
-Hartree energ DENC = -19138.41161289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.48730615
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042315
eigenvalues EBANDS = -2883.89715911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.85839845 eV
energy without entropy = -358.88882159 energy(sigma->0) = -358.86853950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7137445E+02 (-0.7104904E+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 = 13595.08269207
-Hartree energ DENC = -19138.41161289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.48730615
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01315264
eigenvalues EBANDS = -2955.25434326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.23285310 eV
energy without entropy = -430.24600574 energy(sigma->0) = -430.23723731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1656732E+01 (-0.1652951E+01)
number of electron 183.9999952 magnetization
augmentation part 8.1779265 magnetization
Broyden mixing:
rms(total) = 0.42064E+01 rms(broyden)= 0.42040E+01
rms(prec ) = 0.43682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19138.41161289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.48730615
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01314162
eigenvalues EBANDS = -2956.91106473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.88958559 eV
energy without entropy = -431.90272721 energy(sigma->0) = -431.89396613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4543642E+02 (-0.1474849E+02)
number of electron 183.9999968 magnetization
augmentation part 6.2424710 magnetization
Broyden mixing:
rms(total) = 0.20612E+01 rms(broyden)= 0.20604E+01
rms(prec ) = 0.20996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19562.72343315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.51486443
PAW double counting = 9983.97391754 -9838.31128163
entropy T*S EENTRO = 0.05226383
eigenvalues EBANDS = -2507.28389370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.45316501 eV
energy without entropy = -386.50542884 energy(sigma->0) = -386.47058629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3395464E+01 (-0.1322128E+01)
number of electron 183.9999966 magnetization
augmentation part 5.9885799 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745 1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19695.94310095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.17913536
PAW double counting = 14608.97196601 -14463.86706520
entropy T*S EENTRO = 0.02531275
eigenvalues EBANDS = -2377.74834621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05770059 eV
energy without entropy = -383.08301333 energy(sigma->0) = -383.06613817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1512735E+01 (-0.2013388E+00)
number of electron 183.9999964 magnetization
augmentation part 6.0737167 magnetization
Broyden mixing:
rms(total) = 0.42670E+00 rms(broyden)= 0.42666E+00
rms(prec ) = 0.44528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.2817 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19769.20297488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.24925236
PAW double counting = 16761.83695242 -16616.93052562
entropy T*S EENTRO = 0.04253734
eigenvalues EBANDS = -2306.86460529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54496600 eV
energy without entropy = -381.58750334 energy(sigma->0) = -381.55914511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5569468E+00 (-0.7324851E-01)
number of electron 183.9999965 magnetization
augmentation part 6.0411332 magnetization
Broyden mixing:
rms(total) = 0.12392E+00 rms(broyden)= 0.12380E+00
rms(prec ) = 0.14365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
2.2311 0.9941 0.9941 1.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19851.98378425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.46886785
PAW double counting = 18401.94804829 -18257.31419600
entropy T*S EENTRO = 0.04159393
eigenvalues EBANDS = -2227.47294664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98801915 eV
energy without entropy = -381.02961308 energy(sigma->0) = -381.00188379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3988713E-01 (-0.4940182E-01)
number of electron 183.9999964 magnetization
augmentation part 6.0377064 magnetization
Broyden mixing:
rms(total) = 0.75691E-01 rms(broyden)= 0.75601E-01
rms(prec ) = 0.92281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.2623 1.3349 1.0034 1.0034 0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19869.38383834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.82211713
PAW double counting = 18405.98488605 -18261.28971586
entropy T*S EENTRO = 0.02702725
eigenvalues EBANDS = -2210.43300592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94813202 eV
energy without entropy = -380.97515927 energy(sigma->0) = -380.95714110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2836707E-01 (-0.3578570E-02)
number of electron 183.9999964 magnetization
augmentation part 6.0333095 magnetization
Broyden mixing:
rms(total) = 0.55639E-01 rms(broyden)= 0.55625E-01
rms(prec ) = 0.71476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
2.0469 1.9570 1.0134 1.0134 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19882.79223898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.14011710
PAW double counting = 18444.21077376 -18299.48053494
entropy T*S EENTRO = 0.03014619
eigenvalues EBANDS = -2197.35242572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91976494 eV
energy without entropy = -380.94991113 energy(sigma->0) = -380.92981367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2626756E-01 (-0.3489898E-02)
number of electron 183.9999965 magnetization
augmentation part 6.0312267 magnetization
Broyden mixing:
rms(total) = 0.38263E-01 rms(broyden)= 0.38224E-01
rms(prec ) = 0.52045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
2.3021 2.3021 1.0072 1.0072 1.0225 1.0225 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19901.93658106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.47726233
PAW double counting = 18427.98092049 -18283.19607828
entropy T*S EENTRO = 0.03839216
eigenvalues EBANDS = -2178.58181069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89349739 eV
energy without entropy = -380.93188955 energy(sigma->0) = -380.90629477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1019849E-01 (-0.4284912E-02)
number of electron 183.9999964 magnetization
augmentation part 6.0299758 magnetization
Broyden mixing:
rms(total) = 0.36768E-01 rms(broyden)= 0.36678E-01
rms(prec ) = 0.46375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
2.5056 2.5056 1.0430 1.0430 0.9740 0.9740 0.7068 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19915.41770684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69522158
PAW double counting = 18413.48453310 -18268.66824265
entropy T*S EENTRO = 0.04264904
eigenvalues EBANDS = -2165.34415080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88329890 eV
energy without entropy = -380.92594794 energy(sigma->0) = -380.89751525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1445398E-02 (-0.6424123E-03)
number of electron 183.9999965 magnetization
augmentation part 6.0281711 magnetization
Broyden mixing:
rms(total) = 0.36629E-01 rms(broyden)= 0.36549E-01
rms(prec ) = 0.43583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.7094 2.6545 1.0959 1.0959 0.9292 0.8721 0.8721 0.5661 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19922.76383302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.80475051
PAW double counting = 18406.41389666 -18261.58162083
entropy T*S EENTRO = 0.04197166
eigenvalues EBANDS = -2158.12141615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88185350 eV
energy without entropy = -380.92382516 energy(sigma->0) = -380.89584406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1744938E-02 (-0.5910505E-03)
number of electron 183.9999965 magnetization
augmentation part 6.0292315 magnetization
Broyden mixing:
rms(total) = 0.22674E-01 rms(broyden)= 0.22575E-01
rms(prec ) = 0.30602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.8097 2.6675 0.9982 0.9982 1.1014 1.1014 1.0172 1.0172 0.4034 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19930.19028149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.90017321
PAW double counting = 18399.13625077 -18254.28753250
entropy T*S EENTRO = 0.04431685
eigenvalues EBANDS = -2150.81092294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88359844 eV
energy without entropy = -380.92791529 energy(sigma->0) = -380.89837072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9108055E-02 (-0.3944140E-03)
number of electron 183.9999965 magnetization
augmentation part 6.0268905 magnetization
Broyden mixing:
rms(total) = 0.18190E-01 rms(broyden)= 0.18113E-01
rms(prec ) = 0.23062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
3.3784 2.5123 1.4933 0.9972 0.9972 1.1112 1.1112 0.8687 0.8687 0.3898
0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19937.84650432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.97077682
PAW double counting = 18388.82206952 -18243.97074970
entropy T*S EENTRO = 0.04470693
eigenvalues EBANDS = -2143.23740341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89270650 eV
energy without entropy = -380.93741343 energy(sigma->0) = -380.90760881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7934366E-02 (-0.4098325E-03)
number of electron 183.9999965 magnetization
augmentation part 6.0259231 magnetization
Broyden mixing:
rms(total) = 0.11776E-01 rms(broyden)= 0.11770E-01
rms(prec ) = 0.15236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
3.7498 2.5435 1.6487 1.4139 1.0320 1.0320 0.9839 0.9839 0.8606 0.8606
0.3941 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19945.09362602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.03563741
PAW double counting = 18382.26543684 -18237.40940881
entropy T*S EENTRO = 0.04738157
eigenvalues EBANDS = -2136.07045951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90064086 eV
energy without entropy = -380.94802243 energy(sigma->0) = -380.91643472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1013584E-01 (-0.2851321E-03)
number of electron 183.9999965 magnetization
augmentation part 6.0258731 magnetization
Broyden mixing:
rms(total) = 0.18791E-01 rms(broyden)= 0.18765E-01
rms(prec ) = 0.21384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
4.0096 2.5047 1.8159 1.8159 0.9236 0.9236 1.0110 1.0110 0.9558 0.9558
0.8357 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19950.25559526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.05010644
PAW double counting = 18373.43477864 -18228.57531442
entropy T*S EENTRO = 0.05007219
eigenvalues EBANDS = -2130.93922196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91077670 eV
energy without entropy = -380.96084889 energy(sigma->0) = -380.92746743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6453643E-02 (-0.1435488E-03)
number of electron 183.9999965 magnetization
augmentation part 6.0264399 magnetization
Broyden mixing:
rms(total) = 0.62802E-02 rms(broyden)= 0.62329E-02
rms(prec ) = 0.77855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
4.9010 2.5058 1.9220 1.9220 1.4787 0.8960 0.8960 1.0121 1.0121 0.9670
0.9670 0.7079 0.3902 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19953.15097754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.05934570
PAW double counting = 18373.86618867 -18229.00569816
entropy T*S EENTRO = 0.05079951
eigenvalues EBANDS = -2128.06128619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91723035 eV
energy without entropy = -380.96802985 energy(sigma->0) = -380.93416352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5802694E-02 (-0.6437934E-04)
number of electron 183.9999965 magnetization
augmentation part 6.0256977 magnetization
Broyden mixing:
rms(total) = 0.78547E-02 rms(broyden)= 0.78486E-02
rms(prec ) = 0.90439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
5.5740 2.6279 1.9868 1.9868 1.8969 0.9531 0.9531 1.0660 1.0127 1.0127
0.8848 0.8848 0.5544 0.3898 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19955.78717652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07297172
PAW double counting = 18374.76724826 -18229.90609907
entropy T*S EENTRO = 0.05100142
eigenvalues EBANDS = -2125.44537652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.92303304 eV
energy without entropy = -380.97403446 energy(sigma->0) = -380.94003351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3268437E-02 (-0.2755762E-04)
number of electron 183.9999965 magnetization
augmentation part 6.0257957 magnetization
Broyden mixing:
rms(total) = 0.45753E-02 rms(broyden)= 0.45695E-02
rms(prec ) = 0.54224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
6.3482 2.8596 2.4131 1.6596 1.6596 1.0067 1.0067 1.1360 1.0614 1.0614
0.9125 0.9125 0.8238 0.3898 0.3898 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19956.80673928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07269327
PAW double counting = 18374.57117141 -18229.70880139
entropy T*S EENTRO = 0.05100138
eigenvalues EBANDS = -2124.43002454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.92630148 eV
energy without entropy = -380.97730285 energy(sigma->0) = -380.94330194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3477494E-02 (-0.1922248E-04)
number of electron 183.9999965 magnetization
augmentation part 6.0259493 magnetization
Broyden mixing:
rms(total) = 0.32274E-02 rms(broyden)= 0.32028E-02
rms(prec ) = 0.37485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
6.7744 2.9213 2.2676 1.8816 1.8816 1.0494 1.0494 1.1021 1.1021 0.9079
0.9079 1.0201 1.0016 0.8098 0.3898 0.3898 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19957.59318498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06970011
PAW double counting = 18377.46050456 -18232.59833967
entropy T*S EENTRO = 0.05129552
eigenvalues EBANDS = -2123.64415218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.92977897 eV
energy without entropy = -380.98107449 energy(sigma->0) = -380.94687748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1871280E-02 (-0.1542324E-04)
number of electron 183.9999965 magnetization
augmentation part 6.0260529 magnetization
Broyden mixing:
rms(total) = 0.23426E-02 rms(broyden)= 0.23353E-02
rms(prec ) = 0.26953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
7.0225 3.5889 2.2649 2.2350 2.2350 1.0324 1.0324 1.1812 1.0826 1.0826
0.8906 0.8906 0.7991 0.7991 0.3898 0.3898 0.6630 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19957.90047940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06697709
PAW double counting = 18377.08521895 -18232.22259992
entropy T*S EENTRO = 0.05128676
eigenvalues EBANDS = -2123.33645140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93165025 eV
energy without entropy = -380.98293701 energy(sigma->0) = -380.94874584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2063590E-02 (-0.1228692E-04)
number of electron 183.9999965 magnetization
augmentation part 6.0259033 magnetization
Broyden mixing:
rms(total) = 0.19028E-02 rms(broyden)= 0.18987E-02
rms(prec ) = 0.22040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
7.5256 3.7899 2.3459 2.3459 1.6074 1.6074 1.1171 1.1171 0.9909 0.9909
0.9023 0.9023 0.9208 0.9208 0.7126 0.7126 0.3898 0.3898 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.10066991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06369244
PAW double counting = 18378.88086171 -18234.01863184
entropy T*S EENTRO = 0.05123980
eigenvalues EBANDS = -2123.13460370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93371384 eV
energy without entropy = -380.98495364 energy(sigma->0) = -380.95079377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5790097E-03 (-0.2821337E-05)
number of electron 183.9999965 magnetization
augmentation part 6.0259197 magnetization
Broyden mixing:
rms(total) = 0.11421E-02 rms(broyden)= 0.11344E-02
rms(prec ) = 0.13171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
7.6240 3.9593 2.2874 2.2874 1.7417 1.7417 1.1586 1.1586 1.0001 1.0001
0.9046 0.9046 0.9248 0.9248 0.6724 0.6724 0.7451 0.3898 0.3898 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.24820392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06305653
PAW double counting = 18378.87013666 -18234.00775294
entropy T*S EENTRO = 0.05128270
eigenvalues EBANDS = -2122.98720955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93429285 eV
energy without entropy = -380.98557555 energy(sigma->0) = -380.95138709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5785958E-03 (-0.1513421E-05)
number of electron 183.9999965 magnetization
augmentation part 6.0258828 magnetization
Broyden mixing:
rms(total) = 0.44280E-03 rms(broyden)= 0.44118E-03
rms(prec ) = 0.58525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
8.0322 4.6466 2.5225 2.5225 1.8878 1.8878 1.2022 1.2022 1.0030 1.0030
1.0499 1.0499 0.8899 0.8899 0.9807 0.7209 0.7209 0.7906 0.3898 0.3898
0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.32715201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06209750
PAW double counting = 18378.86295717 -18234.00073680
entropy T*S EENTRO = 0.05128418
eigenvalues EBANDS = -2122.90771915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93487145 eV
energy without entropy = -380.98615562 energy(sigma->0) = -380.95196617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5101738E-03 (-0.2787138E-05)
number of electron 183.9999965 magnetization
augmentation part 6.0258742 magnetization
Broyden mixing:
rms(total) = 0.48574E-03 rms(broyden)= 0.48499E-03
rms(prec ) = 0.54924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
8.1948 4.7592 2.5731 2.5731 2.0319 2.0319 1.1573 1.1573 0.9949 0.9949
1.0895 1.0377 1.0377 0.9142 0.9142 0.8410 0.8410 0.7230 0.7230 0.3898
0.3898 0.5600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.41591171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06172989
PAW double counting = 18378.93617495 -18234.07387789
entropy T*S EENTRO = 0.05126992
eigenvalues EBANDS = -2122.81916445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93538162 eV
energy without entropy = -380.98665154 energy(sigma->0) = -380.95247160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1134968E-03 (-0.2805162E-06)
number of electron 183.9999965 magnetization
augmentation part 6.0258759 magnetization
Broyden mixing:
rms(total) = 0.45846E-03 rms(broyden)= 0.45783E-03
rms(prec ) = 0.51258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
8.4610 5.1121 2.7154 2.7154 2.1383 2.1383 1.2743 1.2743 1.1282 1.1282
1.0205 1.0205 0.9989 0.9989 0.8936 0.8936 0.9244 0.7340 0.7340 0.7818
0.3898 0.3898 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.44816435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06150695
PAW double counting = 18378.80880925 -18233.94649849
entropy T*S EENTRO = 0.05128034
eigenvalues EBANDS = -2122.78682649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93549512 eV
energy without entropy = -380.98677546 energy(sigma->0) = -380.95258857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1057453E-03 (-0.3482967E-06)
number of electron 183.9999965 magnetization
augmentation part 6.0258734 magnetization
Broyden mixing:
rms(total) = 0.27509E-03 rms(broyden)= 0.27457E-03
rms(prec ) = 0.30853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
8.5101 5.6721 2.9806 2.5458 2.2783 2.2783 1.5026 1.5026 0.9990 0.9990
1.0942 1.0942 0.9079 0.9079 0.9564 0.9564 0.7227 0.7227 0.9661 0.9111
0.8216 0.3898 0.3898 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.46453652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06128526
PAW double counting = 18378.70467300 -18233.84235880
entropy T*S EENTRO = 0.05127566
eigenvalues EBANDS = -2122.77033713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93560086 eV
energy without entropy = -380.98687652 energy(sigma->0) = -380.95269275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5102489E-04 (-0.2329892E-06)
number of electron 183.9999965 magnetization
augmentation part 6.0258717 magnetization
Broyden mixing:
rms(total) = 0.14238E-03 rms(broyden)= 0.14179E-03
rms(prec ) = 0.16588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
8.5051 6.0226 3.1901 2.5030 2.4345 2.4345 1.4137 1.2988 1.2988 1.1827
1.1827 1.0240 1.0240 0.8940 0.8940 1.0236 1.0236 0.7253 0.7253 0.8888
0.8888 0.7911 0.3898 0.3898 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.46557386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06120290
PAW double counting = 18378.73324027 -18233.87092747
entropy T*S EENTRO = 0.05127203
eigenvalues EBANDS = -2122.76926343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93565189 eV
energy without entropy = -380.98692392 energy(sigma->0) = -380.95274256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3098585E-04 (-0.1096964E-06)
number of electron 183.9999965 magnetization
augmentation part 6.0258723 magnetization
Broyden mixing:
rms(total) = 0.11304E-03 rms(broyden)= 0.11292E-03
rms(prec ) = 0.12591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7351
8.6974 6.1670 3.5348 2.4833 2.2009 2.2009 2.1239 1.6337 1.6337 1.0099
1.0099 1.0641 1.0641 1.0763 1.0763 0.8994 0.8994 0.7234 0.7234 0.9646
0.8949 0.8949 0.7974 0.3898 0.3898 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.47499531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06131724
PAW double counting = 18378.75338943 -18233.89107400
entropy T*S EENTRO = 0.05127035
eigenvalues EBANDS = -2122.75998825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93568287 eV
energy without entropy = -380.98695322 energy(sigma->0) = -380.95277299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1605892E-04 (-0.8115519E-07)
number of electron 183.9999965 magnetization
augmentation part 6.0258744 magnetization
Broyden mixing:
rms(total) = 0.98938E-04 rms(broyden)= 0.98772E-04
rms(prec ) = 0.10904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
8.6991 6.3680 3.7228 2.3814 2.3814 2.4543 2.0443 1.4753 1.4753 1.3078
1.0675 1.0675 1.0244 1.0244 0.9008 0.9008 0.9619 0.9619 0.9912 0.9912
0.7254 0.7254 0.8584 0.8075 0.3898 0.3898 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.48479328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06142333
PAW double counting = 18378.73910165 -18233.87677903
entropy T*S EENTRO = 0.05126901
eigenvalues EBANDS = -2122.75031828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93569893 eV
energy without entropy = -380.98696794 energy(sigma->0) = -380.95278860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8056086E-05 (-0.3633056E-07)
number of electron 183.9999965 magnetization
augmentation part 6.0258744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13595.08269207
-Hartree energ DENC = -19958.48736181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06144561
PAW double counting = 18378.72047627 -18233.85815011
entropy T*S EENTRO = 0.05126926
eigenvalues EBANDS = -2122.74778387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93570699 eV
energy without entropy = -380.98697625 energy(sigma->0) = -380.95279674
--------------------------------------------------------------------------------------------------------
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 -57.6381 2 -57.2073 3 -58.0886 4 -57.7277 5 -57.9754
6 -58.1450 7 -93.0294 8 -93.4863 9 -92.9568 10 -92.7246
11 -92.8014 12 -93.6540 13 -93.7012 14 -93.3539 15 -92.8517
16 -92.9601 17 -79.2250 18 -79.4947 19 -80.6405 20 -80.3055
21 -79.6462 22 -79.7818 23 -80.2518 24 -80.0764 25 -71.9187
26 -72.1886 27 -72.3467 28 -72.0828 29 -72.1827 30 -72.3445
31 -41.8378 32 -41.7364 33 -42.7135 34 -41.1382 35 -41.0409
36 -41.2099 37 -41.8876 38 -41.8705 39 -41.8083 40 -44.5559
41 -44.0934 42 -40.2995 43 -40.2973 44 -40.0641 45 -39.9729
46 -39.6470 47 -39.9153 48 -43.0901 49 -42.4169 50 -42.4416
51 -43.9455 52 -41.8140 53 -41.7072 54 -43.8261 55 -41.4725
56 -41.5578 57 -41.6525 58 -41.6689 59 -41.7920 60 -41.6708
61 -43.8641 62 -44.4654 63 -39.7919 64 -39.8266 65 -40.0977
66 -39.6508 67 -39.6420 68 -39.6561 69 -42.3638 70 -42.8857
71 -43.4028 72 -42.5165
E-fermi : -5.2029 XC(G=0): -1.0464 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0137 2.00000
2 -24.6182 2.00000
3 -24.3331 2.00000
4 -24.1410 2.00000
5 -23.8896 2.00000
6 -23.6155 2.00000
7 -23.5255 2.00000
8 -23.0688 2.00000
9 -20.6418 2.00000
10 -20.4248 2.00000
11 -20.2692 2.00000
12 -20.1693 2.00000
13 -19.5780 2.00000
14 -19.4775 2.00000
15 -17.3088 2.00000
16 -17.2664 2.00000
17 -16.8307 2.00000
18 -16.7719 2.00000
19 -16.5365 2.00000
20 -16.2928 2.00000
21 -13.5352 2.00000
22 -13.4734 2.00000
23 -13.1663 2.00000
24 -13.1566 2.00000
25 -12.9433 2.00000
26 -12.6642 2.00000
27 -12.5497 2.00000
28 -12.4244 2.00000
29 -12.2184 2.00000
30 -11.7914 2.00000
31 -11.7026 2.00000
32 -11.6249 2.00000
33 -11.3527 2.00000
34 -10.9306 2.00000
35 -10.9127 2.00000
36 -10.8135 2.00000
37 -10.5936 2.00000
38 -10.5171 2.00000
39 -10.3416 2.00000
40 -10.2578 2.00000
41 -10.1629 2.00000
42 -9.9181 2.00000
43 -9.9002 2.00000
44 -9.7572 2.00000
45 -9.7544 2.00000
46 -9.6074 2.00000
47 -9.5933 2.00000
48 -9.5295 2.00000
49 -9.4271 2.00000
50 -9.4096 2.00000
51 -9.3447 2.00000
52 -9.2480 2.00000
53 -9.1290 2.00000
54 -9.0124 2.00000
55 -8.9637 2.00000
56 -8.9286 2.00000
57 -8.7178 2.00000
58 -8.6574 2.00000
59 -8.6005 2.00000
60 -8.5397 2.00000
61 -8.4490 2.00000
62 -8.4348 2.00000
63 -8.3277 2.00000
64 -8.2628 2.00000
65 -8.1018 2.00000
66 -7.9696 2.00000
67 -7.9464 2.00000
68 -7.8106 2.00000
69 -7.7569 2.00000
70 -7.6341 2.00000
71 -7.5546 2.00000
72 -7.4610 2.00000
73 -7.3260 2.00000
74 -7.2407 2.00000
75 -7.0888 2.00000
76 -7.0810 2.00000
77 -7.0531 2.00000
78 -6.9752 2.00000
79 -6.8307 2.00000
80 -6.8288 2.00000
81 -6.7940 2.00000
82 -6.7766 2.00000
83 -6.6253 2.00000
84 -6.3408 2.00000
85 -6.2736 2.00000
86 -5.9926 2.00000
87 -5.9686 2.00000
88 -5.9297 2.00000
89 -5.4695 2.06779
90 -5.4216 2.06462
91 -5.3612 1.97589
92 -5.3352 1.89170
93 -1.0005 -0.00000
94 -0.9959 -0.00000
95 -0.4592 -0.00000
96 -0.3851 -0.00000
97 -0.3053 -0.00000
98 -0.2444 -0.00000
99 -0.2342 -0.00000
100 -0.1308 -0.00000
101 0.0916 -0.00000
102 0.1620 0.00000
103 0.2213 0.00000
104 0.2311 0.00000
105 0.3127 0.00000
106 0.3472 0.00000
107 0.4259 0.00000
108 0.4822 0.00000
109 0.4977 0.00000
110 0.5338 0.00000
111 0.5553 0.00000
112 0.5664 0.00000
113 0.6182 0.00000
114 0.6312 0.00000
115 0.6827 0.00000
116 0.7055 0.00000
117 0.7145 0.00000
118 0.7640 0.00000
119 0.7876 0.00000
120 0.8117 0.00000
121 0.8493 0.00000
122 0.8890 0.00000
123 0.9065 0.00000
124 0.9187 0.00000
125 0.9501 0.00000
126 1.0171 0.00000
127 1.0375 0.00000
128 1.0743 0.00000
129 1.0944 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
10.184 13.543 0.001 0.003 -0.000 -0.002 -0.010 0.001
13.543 18.007 0.001 0.004 -0.000 -0.003 -0.013 0.001
0.001 0.001 -4.319 0.002 -0.004 8.451 -0.003 0.007
0.003 0.004 0.002 -4.315 0.001 -0.003 8.443 -0.002
-0.000 -0.000 -0.004 0.001 -4.313 0.007 -0.002 8.440
-0.002 -0.003 8.451 -0.003 0.007 -18.670 0.006 -0.013
-0.010 -0.013 -0.003 8.443 -0.002 0.006 -18.656 0.004
0.001 0.001 0.007 -0.002 8.440 -0.013 0.004 -18.649
total augmentation occupancy for first ion, spin component: 1
7.368 -3.141 0.043 0.153 -0.047 0.005 0.024 -0.007
-3.141 1.366 -0.031 -0.131 0.020 -0.002 -0.014 0.003
0.043 -0.031 1.594 -0.012 -0.005 0.139 -0.005 0.008
0.153 -0.131 -0.012 1.601 0.015 -0.005 0.130 -0.001
-0.047 0.020 -0.005 0.015 1.623 0.008 -0.001 0.128
0.005 -0.002 0.139 -0.005 0.008 0.012 -0.001 0.001
0.024 -0.014 -0.005 0.130 -0.001 -0.001 0.011 -0.000
-0.007 0.003 0.008 -0.001 0.128 0.001 -0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4990.71078 3499.98018 5104.37905 661.13904 -366.94698 1241.03288
Hartree 7011.64431 5593.62638 7353.21145 562.23159 -318.76380 1227.15481
E(xc) -721.63649 -721.56149 -721.73788 0.18676 -0.33946 -0.06778
Local -14005.91356-11070.72353-14430.42109 -1221.76984 665.31396 -2470.73026
n-local -62.20415 -57.89049 -60.49916 0.24248 -0.07384 -4.40057
augment 10.94075 8.88920 9.50865 0.30055 1.41639 0.21308
Kinetic 2743.93141 2714.77661 2719.49147 -1.37138 22.59460 7.79037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7642145 -20.1403959 -13.3047652 0.9592027 3.2008634 0.9925411
in kB -3.5184196 -3.5853873 -2.3685104 0.1707570 0.5698168 0.1766919
external PRESSURE = -3.1574391 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
-----------------------------------------------------------------------------------------------
0.732E+02 -.470E+02 -.110E+03 -.726E+02 0.462E+02 0.106E+03 0.600E+00 0.270E+00 0.320E+01 0.282E-03 -.514E-04 0.136E-03
0.534E+02 0.180E+03 0.143E+02 -.525E+02 -.176E+03 -.137E+02 -.105E+01 -.402E+01 -.436E+00 0.342E-03 0.133E-03 0.165E-03
0.155E+03 0.115E+03 0.242E+02 -.153E+03 -.113E+03 -.239E+02 -.200E+01 -.182E+01 -.341E+00 0.118E-03 0.188E-04 0.336E-04
-.105E+03 -.348E+02 -.104E+03 0.102E+03 0.344E+02 0.102E+03 0.349E+01 0.239E+00 0.247E+01 -.181E-03 0.112E-03 -.322E-04
0.663E+02 -.486E+02 -.885E+02 -.630E+02 0.479E+02 0.882E+02 -.338E+01 0.103E+01 0.507E+00 -.575E-03 0.277E-03 -.179E-03
0.598E+02 -.136E+03 -.493E+02 -.577E+02 0.135E+03 0.476E+02 -.276E+01 0.159E+01 0.149E+01 -.170E-03 -.214E-03 0.371E-04
0.743E+02 0.334E+02 -.227E+02 -.769E+02 -.364E+02 0.205E+02 0.392E+01 0.289E+01 0.199E+01 0.476E-03 -.250E-04 0.196E-03
0.112E+03 0.182E+02 -.484E-01 -.112E+03 -.207E+02 0.356E+01 0.372E-01 0.219E+01 -.297E+01 0.202E-03 -.284E-04 0.684E-04
-.178E+02 -.165E+03 0.222E+02 0.199E+02 0.168E+03 -.236E+02 -.288E+01 -.629E+01 0.187E+01 0.725E-03 -.705E-03 0.495E-03
-.599E+02 0.944E+02 0.767E+02 0.599E+02 -.966E+02 -.775E+02 -.748E+00 0.310E+01 0.101E+01 -.870E-03 0.663E-03 0.330E-03
0.459E+01 0.152E+03 -.774E+02 -.587E+01 -.155E+03 0.771E+02 0.802E+00 0.350E+01 0.255E+00 0.121E-04 0.896E-03 -.367E-03
0.134E+01 -.454E+02 -.528E+02 -.359E-01 0.486E+02 0.530E+02 -.493E+00 -.368E+01 -.409E+00 -.351E-03 0.424E-03 -.238E-03
-.630E+01 -.813E+02 -.314E+02 0.581E+01 0.805E+02 0.361E+02 0.977E+00 0.135E+01 -.536E+01 -.243E-03 -.192E-03 -.143E-04
-.193E+03 0.990E+02 0.391E+02 0.195E+03 -.102E+03 -.417E+02 -.202E+01 0.271E+01 0.246E+01 0.481E-03 0.598E-03 -.393E-03
0.519E+02 0.884E+02 0.772E+02 -.547E+02 -.889E+02 -.808E+02 0.327E+01 0.105E+01 0.274E+01 -.108E-02 0.678E-03 -.127E-03
0.793E+02 0.115E+03 -.965E+02 -.797E+02 -.115E+03 0.979E+02 0.190E+00 0.249E-01 0.806E-02 -.101E-02 -.594E-04 -.287E-03
-.760E+02 -.178E+02 0.273E+03 0.999E+02 0.207E+01 -.290E+03 -.253E+02 0.179E+02 0.153E+02 0.470E-03 -.120E-03 0.198E-03
0.431E+02 -.301E+02 -.558E+02 -.450E+02 0.193E+02 0.653E+02 0.154E+01 0.116E+02 -.950E+01 0.131E-02 -.287E-03 0.708E-03
0.699E+02 -.103E+03 0.259E+03 -.379E+02 0.888E+02 -.266E+03 -.333E+02 0.159E+02 0.637E+01 0.247E-03 -.872E-04 0.479E-05
0.226E+03 -.232E+03 -.891E+02 -.211E+03 0.263E+03 0.962E+02 -.180E+02 -.316E+02 -.659E+01 0.178E-03 -.117E-03 0.149E-03
-.211E+02 0.276E+02 0.270E+03 0.112E+02 -.594E+02 -.284E+03 0.918E+01 0.312E+02 0.150E+02 -.450E-03 0.230E-03 -.202E-03
-.220E+03 0.387E+02 -.102E+03 0.234E+03 -.339E+02 0.117E+03 -.142E+02 -.503E+01 -.156E+02 -.382E-04 0.938E-03 -.427E-03
-.155E+03 -.715E+02 0.247E+03 0.167E+03 0.387E+02 -.252E+03 -.141E+02 0.354E+02 0.588E+01 -.294E-03 -.187E-03 -.596E-04
-.268E+03 -.210E+03 -.252E+02 0.287E+03 0.209E+03 -.539E+01 -.193E+02 0.187E+01 0.309E+02 -.309E-03 -.231E-03 0.117E-03
-.125E+02 0.194E+02 -.251E+02 0.130E+02 -.182E+02 0.276E+02 -.105E+01 -.184E+01 -.217E+01 0.360E-03 0.351E-03 0.516E-03
0.915E+02 0.557E+02 -.198E+03 -.885E+02 -.742E+02 0.206E+03 -.114E+01 0.196E+02 -.604E+01 0.343E-03 0.957E-04 -.637E-03
-.156E+02 -.106E+03 0.552E+02 0.314E+01 0.102E+03 -.607E+02 0.140E+02 0.390E+01 0.804E+00 -.154E-02 -.231E-03 -.158E-03
-.358E+02 0.107E+03 0.619E+01 0.357E+02 -.105E+03 -.734E+01 0.238E+00 -.110E+01 0.917E+00 -.377E-03 0.663E-03 -.423E-03
-.467E+02 0.782E+02 -.210E+03 0.306E+02 -.836E+02 0.221E+03 0.159E+02 0.745E+01 -.108E+02 0.267E-03 0.338E-03 -.488E-03
-.691E+02 0.176E+03 0.909E+02 0.575E+02 -.175E+03 -.908E+02 0.110E+02 -.300E+01 0.225E+01 0.750E-04 0.770E-05 -.131E-03
0.409E+02 0.268E+02 -.725E+02 -.427E+02 -.294E+02 0.771E+02 0.180E+01 0.284E+01 -.415E+01 0.685E-04 0.412E-05 0.270E-04
-.340E+00 -.762E+02 -.371E+02 0.148E+01 0.807E+02 0.385E+02 -.152E+01 -.479E+01 -.137E+01 0.636E-04 -.389E-04 0.305E-04
0.223E+02 -.662E+02 0.688E+02 -.242E+02 0.681E+02 -.701E+02 0.339E+01 -.415E+01 0.273E+01 0.915E-04 -.479E-04 0.285E-04
0.259E+02 0.663E+02 -.488E+02 -.270E+02 -.690E+02 0.541E+02 0.782E+00 0.291E+01 -.463E+01 0.943E-04 0.606E-04 0.129E-05
-.364E+02 0.645E+02 0.294E+02 0.411E+02 -.665E+02 -.315E+02 -.457E+01 0.237E+01 0.168E+01 0.354E-04 0.653E-04 0.696E-04
0.512E+02 0.573E+02 0.396E+02 -.556E+02 -.590E+02 -.435E+02 0.413E+01 0.145E+01 0.336E+01 0.967E-04 0.237E-04 0.454E-04
0.712E+02 0.918E+01 0.473E+02 -.748E+02 -.842E+01 -.508E+02 0.367E+01 -.101E+01 0.362E+01 -.383E-06 0.107E-04 -.245E-04
0.578E+02 0.366E+02 -.482E+02 -.601E+02 -.380E+02 0.525E+02 0.240E+01 0.134E+01 -.452E+01 0.104E-04 -.306E-05 0.541E-04
0.559E+01 0.700E+02 0.256E+02 -.278E+01 -.741E+02 -.273E+02 -.297E+01 0.420E+01 0.165E+01 0.520E-04 -.183E-04 -.480E-05
0.639E+02 -.717E+02 0.773E+02 -.671E+02 0.753E+02 -.806E+02 0.414E+01 -.450E+01 0.384E+01 0.269E-04 -.282E-05 -.183E-04
0.109E+03 0.272E+00 -.310E+02 -.113E+03 -.104E+01 0.318E+02 0.601E+01 0.159E+01 -.163E+01 -.101E-04 -.192E-04 0.377E-04
-.137E+02 -.389E+02 0.476E+02 0.157E+02 0.407E+02 -.524E+02 -.126E+01 -.119E+01 0.322E+01 0.885E-04 -.133E-03 0.190E-03
0.966E+01 -.631E+02 -.275E+02 -.103E+02 0.671E+02 0.309E+02 0.239E+00 -.276E+01 -.225E+01 0.124E-03 -.231E-03 -.828E-05
-.161E+02 0.453E+02 -.544E+01 0.181E+02 -.488E+02 0.765E+01 -.141E+01 0.273E+01 -.152E+01 -.302E-03 0.247E-03 -.613E-04
-.766E+01 0.222E+02 0.563E+02 0.767E+01 -.230E+02 -.602E+02 0.101E+00 0.811E+00 0.319E+01 -.118E-03 0.139E-03 0.252E-03
0.233E+02 0.591E+02 0.729E+00 -.253E+02 -.614E+02 -.235E+01 0.200E+01 0.201E+01 0.140E+01 0.119E-03 0.233E-03 0.480E-04
-.175E+02 0.441E+02 -.297E+02 0.198E+02 -.455E+02 0.310E+02 -.246E+01 0.158E+01 -.109E+01 -.156E-03 0.235E-03 -.165E-03
0.860E+02 -.194E+02 -.208E+02 -.941E+02 0.219E+02 0.187E+02 0.705E+01 -.256E+01 0.152E+01 0.315E-03 -.714E-04 -.317E-04
-.105E+02 -.498E+02 -.715E+02 0.125E+02 0.530E+02 0.745E+02 -.226E+01 -.441E+01 -.368E+01 -.507E-04 -.167E-03 -.271E-03
-.387E+02 -.403E+02 0.661E+02 0.409E+02 0.413E+02 -.692E+02 -.355E+01 -.213E+01 0.413E+01 -.328E-03 -.140E-03 0.210E-03
-.121E+02 -.656E+02 -.536E+02 0.149E+02 0.724E+02 0.636E+02 -.245E+01 -.534E+01 -.663E+01 -.255E-03 -.236E-03 -.251E-03
-.236E+02 -.982E+01 -.848E+02 0.235E+02 0.997E+01 0.902E+02 0.229E-01 0.123E+00 -.529E+01 -.449E-04 0.359E-04 -.130E-04
-.924E+02 0.108E+02 -.654E+01 0.971E+02 -.125E+02 0.538E+01 -.495E+01 0.115E+01 0.108E+01 -.552E-04 0.247E-04 -.312E-05
-.248E+02 -.664E+02 0.794E+02 0.276E+02 0.737E+02 -.831E+02 -.243E+01 -.701E+01 0.379E+01 -.864E-04 -.491E-04 0.855E-05
0.217E+02 -.873E+01 -.770E+02 -.219E+02 0.826E+01 0.814E+02 0.946E+00 0.345E+00 -.498E+01 -.127E-03 0.833E-04 -.365E-04
0.430E+02 0.266E+02 0.489E+01 -.462E+02 -.307E+02 -.729E+01 0.334E+01 0.375E+01 0.224E+01 -.207E-03 0.894E-04 -.857E-04
0.427E+02 -.612E+02 -.469E+01 -.450E+02 0.659E+02 0.336E+01 0.256E+01 -.446E+01 0.117E+01 -.123E-03 -.184E-04 -.388E-04
0.143E+02 -.786E+02 0.149E+02 -.145E+02 0.831E+02 -.168E+02 0.298E+00 -.484E+01 0.202E+01 -.392E-04 -.579E-04 0.652E-05
0.411E+01 -.333E+02 -.714E+02 -.353E+01 0.337E+02 0.757E+02 -.313E+00 -.477E+00 -.498E+01 -.393E-04 -.449E-04 0.242E-04
0.623E+02 -.130E+02 -.267E+01 -.669E+02 0.109E+02 0.197E+01 0.479E+01 0.210E+01 0.586E+00 -.517E-04 -.586E-04 0.363E-05
-.663E+01 -.852E+02 0.786E+02 0.643E+01 0.884E+02 -.811E+02 0.655E+00 -.534E+01 0.363E+01 -.414E-04 -.535E-04 -.121E-04
-.427E+02 -.741E+02 -.840E+02 0.436E+02 0.784E+02 0.906E+02 -.115E+01 -.444E+01 -.675E+01 -.216E-04 0.706E-05 0.903E-04
-.438E+02 0.154E+02 0.498E+02 0.445E+02 -.155E+02 -.522E+02 -.541E+00 0.203E+00 0.289E+01 0.806E-04 0.158E-03 -.908E-04
-.674E+02 0.273E+02 -.194E+02 0.691E+02 -.280E+02 0.206E+02 -.224E+01 0.925E+00 -.156E+01 0.173E-03 0.653E-04 -.466E-04
0.392E+02 0.405E+02 0.535E+00 -.424E+02 -.419E+02 0.702E+00 0.288E+01 0.126E+01 -.878E+00 -.328E-03 0.424E-04 0.148E-04
0.730E+01 -.526E+00 0.511E+02 -.779E+01 0.234E+01 -.535E+02 0.517E+00 -.160E+01 0.255E+01 -.203E-03 0.232E-03 -.131E-03
0.397E+02 0.667E+00 -.263E+02 -.415E+02 0.557E+00 0.265E+02 0.236E+01 -.158E+01 -.379E+00 -.333E-03 0.140E-03 -.680E-04
0.137E+02 0.575E+02 -.226E+02 -.142E+02 -.595E+02 0.228E+02 0.684E+00 0.271E+01 -.330E+00 -.187E-03 -.136E-03 -.125E-04
-.237E+02 -.555E+02 -.442E+02 0.244E+02 0.596E+02 0.446E+02 -.102E+01 -.588E+01 -.368E+00 0.446E-04 0.467E-03 0.353E-04
-.783E+02 0.489E+02 -.450E+02 0.845E+02 -.525E+02 0.464E+02 -.620E+01 0.332E+01 -.156E+01 0.355E-03 -.152E-03 0.931E-04
-.645E+02 0.140E+02 0.724E+02 0.706E+02 -.124E+02 -.795E+02 -.517E+01 -.127E+01 0.601E+01 0.316E-03 0.851E-04 -.392E-03
-.254E+02 0.848E+02 -.217E+02 0.260E+02 -.880E+02 0.235E+02 -.104E+01 0.511E+01 -.281E+01 0.697E-04 -.422E-03 0.191E-03
-----------------------------------------------------------------------------------------------
0.694E+02 -.814E+02 -.302E+02 0.746E-13 -.171E-12 0.142E-12 -.694E+02 0.814E+02 0.302E+02 -.248E-02 0.423E-02 -.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09651 10.63601 4.50596 1.145686 -0.542923 0.156561
7.59520 7.91530 3.89380 -0.112417 -0.426065 0.121573
3.68124 9.17515 3.10957 -0.145151 -0.084285 -0.014715
19.73012 12.85786 7.59735 0.337059 -0.129175 0.314732
16.78861 11.54434 7.75068 -0.065478 0.276272 0.195317
18.21509 15.55699 7.56218 -0.625242 0.027982 -0.183532
7.65129 9.76780 3.92034 1.359803 -0.137088 -0.272358
4.70464 10.70932 3.31868 0.179454 -0.297967 0.545297
10.49224 10.84666 5.07732 -0.748279 -2.405331 0.444076
13.18323 9.48708 5.15982 -0.715685 0.938920 0.197254
10.93600 8.47900 6.94850 -0.486502 0.495399 -0.050507
18.56126 11.50181 6.99009 0.810278 -0.425551 -0.286583
19.66673 14.54135 6.85863 0.485009 0.551109 -0.628347
19.52877 8.46603 6.95483 0.184832 0.153339 -0.140885
17.47684 6.47155 5.81305 0.485135 0.495864 -0.817710
17.33708 7.19902 8.67789 -0.196113 -0.346744 1.358085
7.93723 10.20365 2.34175 -1.319526 2.149169 -1.153499
9.04287 10.06789 4.82327 -0.422211 0.684465 0.070881
5.38460 11.15117 1.86589 -1.283151 1.577226 -1.121592
3.74821 11.86637 4.00235 -3.174897 -0.079092 0.480562
18.56506 11.60312 5.30988 -0.717937 -0.587855 0.867713
19.38262 10.07904 7.41376 -0.943013 -0.233747 -0.419992
20.05087 14.16627 5.18093 -1.708676 2.500588 0.100980
20.93953 15.59558 7.08528 0.468228 -0.060807 0.360900
11.58026 9.66571 5.79430 -0.594369 -0.614855 0.354176
9.90406 9.11849 8.21536 1.937852 1.120142 1.169065
13.88906 11.03107 5.33842 1.500639 -0.137338 -4.723320
18.10554 7.45129 7.14001 0.179067 0.071567 -0.238326
18.32917 7.62291 10.07457 -0.190783 2.009647 -0.498942
18.44785 5.21253 5.15564 -0.592245 -2.335336 2.405773
5.72068 10.05920 5.36189 0.009433 0.287108 0.416587
6.41427 11.66082 4.79510 -0.383473 -0.264853 0.116436
7.32626 10.94690 1.89620 1.483387 -2.265018 1.456847
7.42538 7.36452 4.81676 -0.254606 0.207327 0.640447
8.52342 7.45031 3.53540 0.093168 0.327846 -0.399434
6.77982 7.63562 3.23219 -0.270085 -0.325600 -0.468056
2.90655 9.39776 2.34761 0.118274 -0.251599 0.142969
3.17950 8.90673 4.05941 0.076525 -0.032178 -0.222991
4.29005 8.32087 2.77212 -0.167063 0.024862 -0.028212
4.78565 11.77537 1.34773 1.000574 -0.936563 0.566690
2.77920 11.57713 4.24610 2.527804 0.820552 -0.769595
10.99041 11.30020 3.84917 0.776142 0.566614 -1.634521
10.36875 11.93323 5.96498 -0.391997 1.307925 1.097488
13.77668 8.35890 5.81409 0.595604 -0.817461 0.686428
13.15885 9.16116 3.74136 0.113535 0.079586 -0.747081
10.01658 7.53247 6.28560 -0.054592 -0.242188 -0.215336
12.11878 7.74646 7.49008 -0.107080 0.159096 0.163793
8.99117 9.45734 7.99887 -1.037582 -0.009526 -0.588384
10.30219 9.88702 8.83280 -0.248303 -1.218803 -0.761897
14.55001 11.40716 4.57003 -1.368636 -1.121119 1.013256
14.14638 11.58784 6.06668 0.355789 1.449046 3.299554
19.71071 12.85130 8.69873 -0.127022 0.270290 0.079645
20.78537 12.60960 7.35124 -0.256725 -0.510957 -0.091270
18.84682 12.43372 4.89413 0.303079 0.297653 0.106034
16.61204 11.46431 8.85727 0.703293 -0.132289 -0.599123
16.13523 10.78969 7.29738 0.153282 -0.371175 -0.153546
16.27261 12.48616 7.49470 0.286640 0.211180 -0.167874
18.16036 16.58055 7.13238 0.088030 -0.296889 0.166808
18.31683 15.65707 8.67941 0.265440 -0.098689 -0.724255
17.21103 15.10498 7.43065 0.214076 0.004066 -0.110162
19.93245 15.03470 4.62519 0.451352 -2.079234 1.164013
21.04712 16.11328 7.90282 -0.197479 -0.172750 -0.158194
19.81655 8.34730 5.46648 0.076043 0.136988 0.447391
20.71224 7.96636 7.79243 -0.572954 0.199474 -0.352598
16.20264 5.90831 6.26001 -0.345632 -0.211866 0.359476
17.23782 7.28491 4.58079 0.022665 0.218401 0.185600
16.07963 8.05931 8.85792 0.511896 -0.354072 -0.182191
16.97633 5.70587 8.82909 0.157745 0.741969 -0.133686
18.52284 8.67828 10.12160 -0.347711 -1.761872 0.051393
19.20996 7.15646 10.27235 0.081860 -0.231654 -0.110074
19.08931 5.36880 4.42587 0.996813 0.259947 -1.091829
18.65010 4.28777 5.67243 -0.362873 1.928895 -1.043188
-----------------------------------------------------------------------------------
total drift: 0.024963 -0.003826 -0.019095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.9357069883 eV
energy without entropy= -380.9869762505 energy(sigma->0) = -380.95279674
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.504 0.013 2.189
2 0.675 1.520 0.018 2.213
3 0.671 1.503 0.017 2.191
4 0.673 1.493 0.013 2.179
5 0.668 1.477 0.017 2.162
6 0.669 1.473 0.016 2.159
7 0.666 0.945 0.320 1.931
8 0.679 0.989 0.340 2.008
9 0.687 1.000 0.274 1.962
10 0.684 1.020 0.258 1.962
11 0.679 0.968 0.222 1.869
12 0.657 0.904 0.292 1.852
13 0.669 0.924 0.288 1.881
14 0.668 0.922 0.246 1.836
15 0.678 0.985 0.239 1.902
16 0.677 0.948 0.224 1.849
17 1.245 2.907 0.008 4.160
18 1.234 2.955 0.004 4.193
19 1.250 2.924 0.010 4.184
20 1.249 2.911 0.009 4.168
21 1.241 2.945 0.010 4.195
22 1.240 2.931 0.005 4.176
23 1.257 2.860 0.009 4.126
24 1.245 2.942 0.010 4.198
25 0.975 2.188 0.006 3.168
26 0.972 2.198 0.015 3.185
27 0.967 2.250 0.014 3.230
28 0.974 2.190 0.006 3.170
29 0.970 2.181 0.014 3.165
30 0.960 2.229 0.013 3.202
31 0.160 0.002 0.000 0.163
32 0.156 0.002 0.000 0.158
33 0.129 0.004 0.000 0.133
34 0.164 0.002 0.000 0.167
35 0.161 0.002 0.000 0.163
36 0.166 0.002 0.000 0.168
37 0.160 0.002 0.000 0.162
38 0.160 0.002 0.000 0.162
39 0.160 0.002 0.000 0.163
40 0.144 0.005 0.000 0.149
41 0.136 0.004 0.000 0.141
42 0.163 0.001 0.000 0.164
43 0.163 0.001 0.000 0.164
44 0.159 0.001 0.000 0.160
45 0.156 0.001 0.000 0.157
46 0.154 0.001 0.000 0.154
47 0.151 0.001 0.000 0.151
48 0.167 0.004 0.000 0.171
49 0.152 0.003 0.000 0.155
50 0.147 0.003 0.000 0.150
51 0.179 0.005 0.000 0.185
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.151 0.006 0.000 0.157
55 0.156 0.002 0.000 0.158
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.160 0.002 0.000 0.162
59 0.156 0.002 0.000 0.158
60 0.161 0.002 0.000 0.163
61 0.139 0.004 0.000 0.143
62 0.154 0.006 0.000 0.160
63 0.149 0.001 0.000 0.149
64 0.147 0.001 0.000 0.147
65 0.155 0.001 0.000 0.155
66 0.151 0.001 0.000 0.152
67 0.147 0.001 0.000 0.147
68 0.146 0.001 0.000 0.147
69 0.149 0.003 0.000 0.152
70 0.162 0.004 0.000 0.166
71 0.169 0.005 0.000 0.174
72 0.147 0.003 0.000 0.150
--------------------------------------------------
tot 33.08 55.29 2.93 91.30
total amount of memory used by VASP MPI-rank0 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 730.730
User time (sec): 658.830
System time (sec): 71.900
Elapsed time (sec): 732.765
Maximum memory used (kb): 1305564.
Average memory used (kb): N/A
Minor page faults: 420621
Major page faults: 0
Voluntary context switches: 13026