iterations/neb0_image08_iter69_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 12:57:41
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 0.220 0.525 0.337- 31 1.11 32 1.11 8 1.84 7 1.87
2 0.274 0.395 0.288- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.143 0.454 0.238- 37 1.10 38 1.10 39 1.10 8 1.88
4 0.640 0.654 0.478- 52 1.13 53 1.26 13 1.78 12 1.95
5 0.549 0.582 0.496- 56 0.86 55 0.95 57 1.01 12 1.89
6 0.590 0.776 0.476- 58 1.08 60 1.08 59 1.09 13 1.73
7 0.274 0.488 0.296- 17 1.65 18 1.69 2 1.85 1 1.87
8 0.175 0.535 0.256- 20 1.67 19 1.69 1 1.84 3 1.88
9 0.364 0.540 0.374- 43 1.36 42 1.45 18 1.69 25 1.80
10 0.454 0.478 0.357- 45 1.24 44 1.46 27 1.74 25 1.83
11 0.379 0.418 0.499- 47 1.51 46 1.52 26 1.73 25 1.81
12 0.605 0.577 0.439- 22 1.64 21 1.68 5 1.89 4 1.95
13 0.635 0.735 0.427- 24 1.56 23 1.64 6 1.73 4 1.78
14 0.631 0.418 0.425- 64 1.45 63 1.51 22 1.67 28 1.73
15 0.566 0.324 0.357- 65 1.50 66 1.54 28 1.64 30 1.72
16 0.560 0.370 0.551- 67 1.45 68 1.51 29 1.69 28 1.79
17 0.288 0.521 0.199- 33 0.98 7 1.65
18 0.312 0.508 0.374- 9 1.69 7 1.69
19 0.199 0.560 0.161- 40 0.95 8 1.69
20 0.139 0.595 0.282- 41 0.96 8 1.67
21 0.597 0.586 0.329- 54 0.97 12 1.68
22 0.622 0.499 0.445- 12 1.64 14 1.67
23 0.634 0.714 0.321- 61 0.98 13 1.64
24 0.681 0.767 0.445- 62 1.04 13 1.56
25 0.399 0.472 0.410- 9 1.80 11 1.81 10 1.83
26 0.352 0.462 0.581- 49 1.00 48 1.02 11 1.73
27 0.462 0.565 0.361- 51 0.71 50 1.26 10 1.74
28 0.583 0.371 0.440- 15 1.64 14 1.73 16 1.79
29 0.595 0.387 0.636- 69 0.99 70 1.02 16 1.69
30 0.599 0.261 0.317- 71 1.02 72 1.03 15 1.72
31 0.210 0.497 0.396- 1 1.11
32 0.229 0.576 0.361- 1 1.11
33 0.263 0.542 0.167- 17 0.98
34 0.269 0.373 0.354- 2 1.10
35 0.306 0.377 0.262- 2 1.10
36 0.248 0.377 0.244- 2 1.09
37 0.117 0.460 0.188- 3 1.10
38 0.128 0.436 0.301- 3 1.10
39 0.166 0.415 0.215- 3 1.10
40 0.181 0.583 0.118- 19 0.95
41 0.111 0.583 0.310- 20 0.96
42 0.366 0.554 0.280- 9 1.45
43 0.366 0.593 0.431- 9 1.36
44 0.478 0.429 0.410- 10 1.46
45 0.453 0.458 0.279- 10 1.24
46 0.349 0.367 0.457- 11 1.52
47 0.422 0.388 0.531- 11 1.51
48 0.319 0.474 0.569- 26 1.02
49 0.371 0.488 0.624- 26 1.00
50 0.500 0.574 0.325- 27 1.26
51 0.479 0.553 0.392- 27 0.71
52 0.637 0.644 0.551- 4 1.13
53 0.673 0.619 0.455- 4 1.26
54 0.608 0.627 0.302- 21 0.97
55 0.548 0.578 0.558- 5 0.95
56 0.540 0.546 0.471- 5 0.86
57 0.534 0.627 0.485- 5 1.01
58 0.590 0.824 0.445- 6 1.08
59 0.591 0.781 0.548- 6 1.09
60 0.559 0.750 0.459- 6 1.08
61 0.639 0.754 0.285- 23 0.98
62 0.684 0.806 0.490- 24 1.04
63 0.641 0.419 0.326- 14 1.51
64 0.669 0.399 0.478- 14 1.45
65 0.523 0.292 0.388- 15 1.50
66 0.556 0.366 0.273- 15 1.54
67 0.523 0.417 0.556- 16 1.45
68 0.543 0.299 0.559- 16 1.51
69 0.601 0.434 0.652- 29 0.99
70 0.622 0.357 0.648- 29 1.02
71 0.624 0.271 0.272- 30 1.02
72 0.609 0.222 0.357- 30 1.03
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)
0.220482340 0.525322200 0.336819620
0.273658650 0.395238120 0.288343480
0.143293010 0.454430480 0.238115210
0.640358480 0.654226760 0.477571970
0.549095300 0.582096210 0.495536050
0.589888430 0.775690050 0.475715330
0.273733930 0.487544600 0.295934960
0.174601000 0.534548110 0.256356440
0.364045050 0.539761600 0.374281070
0.453716680 0.478483390 0.357230620
0.379353320 0.418475650 0.498809040
0.605499240 0.577091390 0.439450540
0.634619390 0.734595690 0.427171240
0.630624800 0.418086470 0.424768410
0.565774180 0.324377530 0.357202060
0.559989350 0.370266290 0.550957400
0.287855340 0.520935850 0.199115950
0.312109990 0.507567180 0.373683660
0.199241610 0.560492100 0.161432620
0.138579780 0.595255170 0.282193910
0.597023050 0.585796240 0.329400010
0.622036840 0.499138940 0.445027340
0.633884550 0.713800090 0.321205750
0.681139550 0.766876700 0.444553210
0.398996470 0.471617050 0.409794610
0.351702850 0.461914580 0.581484150
0.462400120 0.564592940 0.361466490
0.582626110 0.371449020 0.440271530
0.595311080 0.387114050 0.636228270
0.598815350 0.260806220 0.316757920
0.209515440 0.496753040 0.395973500
0.229378530 0.576157330 0.360536080
0.263055450 0.541994740 0.166883990
0.268849140 0.372721070 0.354220990
0.305617170 0.377246590 0.262153540
0.247524310 0.377487420 0.244046870
0.116724350 0.459788240 0.187695330
0.128070690 0.436459070 0.300693090
0.166344860 0.415052370 0.214848650
0.181365510 0.583371710 0.118484220
0.110996090 0.583143160 0.310052350
0.366492110 0.554406740 0.280066990
0.366051000 0.592736610 0.430819050
0.478040450 0.429215840 0.410463300
0.452585350 0.458435010 0.278924990
0.348550120 0.367257740 0.456989970
0.422365910 0.387549090 0.531184150
0.319394190 0.473667780 0.568615580
0.371105810 0.487637980 0.623965110
0.499657190 0.574047860 0.324883520
0.478785000 0.552595820 0.392144630
0.637308630 0.644065080 0.551101930
0.673181910 0.619171490 0.454626500
0.607916060 0.626893640 0.302317100
0.548357120 0.577528320 0.558315650
0.540335000 0.545798290 0.470563070
0.534335320 0.626918550 0.485041400
0.589762400 0.824399610 0.445247500
0.591157140 0.781494300 0.548105740
0.559462780 0.749929810 0.459417890
0.639476720 0.753947960 0.284931570
0.684444070 0.805615120 0.490164610
0.641116840 0.418511440 0.326216410
0.669268590 0.399282220 0.477631190
0.523382550 0.291962640 0.387775680
0.555818170 0.366351670 0.273440640
0.523055910 0.416654490 0.555938190
0.542834360 0.299361950 0.559160700
0.601057290 0.434410200 0.652135790
0.622225290 0.357276750 0.648164680
0.623739940 0.270642700 0.272106090
0.608517300 0.221770910 0.356881030
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)
0.22048234 0.52532220 0.33681962
0.27365865 0.39523812 0.28834348
0.14329301 0.45443048 0.23811521
0.64035848 0.65422676 0.47757197
0.54909530 0.58209621 0.49553605
0.58988843 0.77569005 0.47571533
0.27373393 0.48754460 0.29593496
0.17460100 0.53454811 0.25635644
0.36404505 0.53976160 0.37428107
0.45371668 0.47848339 0.35723062
0.37935332 0.41847565 0.49880904
0.60549924 0.57709139 0.43945054
0.63461939 0.73459569 0.42717124
0.63062480 0.41808647 0.42476841
0.56577418 0.32437753 0.35720206
0.55998935 0.37026629 0.55095740
0.28785534 0.52093585 0.19911595
0.31210999 0.50756718 0.37368366
0.19924161 0.56049210 0.16143262
0.13857978 0.59525517 0.28219391
0.59702305 0.58579624 0.32940001
0.62203684 0.49913894 0.44502734
0.63388455 0.71380009 0.32120575
0.68113955 0.76687670 0.44455321
0.39899647 0.47161705 0.40979461
0.35170285 0.46191458 0.58148415
0.46240012 0.56459294 0.36146649
0.58262611 0.37144902 0.44027153
0.59531108 0.38711405 0.63622827
0.59881535 0.26080622 0.31675792
0.20951544 0.49675304 0.39597350
0.22937853 0.57615733 0.36053608
0.26305545 0.54199474 0.16688399
0.26884914 0.37272107 0.35422099
0.30561717 0.37724659 0.26215354
0.24752431 0.37748742 0.24404687
0.11672435 0.45978824 0.18769533
0.12807069 0.43645907 0.30069309
0.16634486 0.41505237 0.21484865
0.18136551 0.58337171 0.11848422
0.11099609 0.58314316 0.31005235
0.36649211 0.55440674 0.28006699
0.36605100 0.59273661 0.43081905
0.47804045 0.42921584 0.41046330
0.45258535 0.45843501 0.27892499
0.34855012 0.36725774 0.45698997
0.42236591 0.38754909 0.53118415
0.31939419 0.47366778 0.56861558
0.37110581 0.48763798 0.62396511
0.49965719 0.57404786 0.32488352
0.47878500 0.55259582 0.39214463
0.63730863 0.64406508 0.55110193
0.67318191 0.61917149 0.45462650
0.60791606 0.62689364 0.30231710
0.54835712 0.57752832 0.55831565
0.54033500 0.54579829 0.47056307
0.53433532 0.62691855 0.48504140
0.58976240 0.82439961 0.44524750
0.59115714 0.78149430 0.54810574
0.55946278 0.74992981 0.45941789
0.63947672 0.75394796 0.28493157
0.68444407 0.80561512 0.49016461
0.64111684 0.41851144 0.32621641
0.66926859 0.39928222 0.47763119
0.52338255 0.29196264 0.38777568
0.55581817 0.36635167 0.27344064
0.52305591 0.41665449 0.55593819
0.54283436 0.29936195 0.55916070
0.60105729 0.43441020 0.65213579
0.62222529 0.35727675 0.64816468
0.62373994 0.27064270 0.27210609
0.60851730 0.22177091 0.35688103
position of ions in cartesian coordinates (Angst):
6.61447020 10.50644400 5.05229430
8.20975950 7.90476240 4.32515220
4.29879030 9.08860960 3.57172815
19.21075440 13.08453520 7.16357955
16.47285900 11.64192420 7.43304075
17.69665290 15.51380100 7.13572995
8.21201790 9.75089200 4.43902440
5.23803000 10.69096220 3.84534660
10.92135150 10.79523200 5.61421605
13.61150040 9.56966780 5.35845930
11.38059960 8.36951300 7.48213560
18.16497720 11.54182780 6.59175810
19.03858170 14.69191380 6.40756860
18.91874400 8.36172940 6.37152615
16.97322540 6.48755060 5.35803090
16.79968050 7.40532580 8.26436100
8.63566020 10.41871700 2.98673925
9.36329970 10.15134360 5.60525490
5.97724830 11.20984200 2.42148930
4.15739340 11.90510340 4.23290865
17.91069150 11.71592480 4.94100015
18.66110520 9.98277880 6.67541010
19.01653650 14.27600180 4.81808625
20.43418650 15.33753400 6.66829815
11.96989410 9.43234100 6.14691915
10.55108550 9.23829160 8.72226225
13.87200360 11.29185880 5.42199735
17.47878330 7.42898040 6.60407295
17.85933240 7.74228100 9.54342405
17.96446050 5.21612440 4.75136880
6.28546320 9.93506080 5.93960250
6.88135590 11.52314660 5.40804120
7.89166350 10.83989480 2.50325985
8.06547420 7.45442140 5.31331485
9.16851510 7.54493180 3.93230310
7.42572930 7.54974840 3.66070305
3.50173050 9.19576480 2.81542995
3.84212070 8.72918140 4.51039635
4.99034580 8.30104740 3.22272975
5.44096530 11.66743420 1.77726330
3.32988270 11.66286320 4.65078525
10.99476330 11.08813480 4.20100485
10.98153000 11.85473220 6.46228575
14.34121350 8.58431680 6.15694950
13.57756050 9.16870020 4.18387485
10.45650360 7.34515480 6.85484955
12.67097730 7.75098180 7.96776225
9.58182570 9.47335560 8.52923370
11.13317430 9.75275960 9.35947665
14.98971570 11.48095720 4.87325280
14.36355000 11.05191640 5.88216945
19.11925890 12.88130160 8.26652895
20.19545730 12.38342980 6.81939750
18.23748180 12.53787280 4.53475650
16.45071360 11.55056640 8.37473475
16.21005000 10.91596580 7.05844605
16.03005960 12.53837100 7.27562100
17.69287200 16.48799220 6.67871250
17.73471420 15.62988600 8.22158610
16.78388340 14.99859620 6.89126835
19.18430160 15.07895920 4.27397355
20.53332210 16.11230240 7.35246915
19.23350520 8.37022880 4.89324615
20.07805770 7.98564440 7.16446785
15.70147650 5.83925280 5.81663520
16.67454510 7.32703340 4.10160960
15.69167730 8.33308980 8.33907285
16.28503080 5.98723900 8.38741050
18.03171870 8.68820400 9.78203685
18.66675870 7.14553500 9.72247020
18.71219820 5.41285400 4.08159135
18.25551900 4.43541820 5.35321545
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 1427 (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) : 0.1479597E+04 (-0.4441878E+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 = 15408.76739113
-Hartree energ DENC = -20879.67283527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89122402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01785234
eigenvalues EBANDS = -1121.25664138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1479.59694303 eV
energy without entropy = 1479.57909069 energy(sigma->0) = 1479.59099225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1231879E+04 (-0.1158843E+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 = 15408.76739113
-Hartree energ DENC = -20879.67283527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89122402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02691972
eigenvalues EBANDS = -2353.09108735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.71772499 eV
energy without entropy = 247.74464471 energy(sigma->0) = 247.72669823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6017014E+03 (-0.5958236E+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 = 15408.76739113
-Hartree energ DENC = -20879.67283527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89122402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01471818
eigenvalues EBANDS = -2954.83413624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.98368599 eV
energy without entropy = -353.99840417 energy(sigma->0) = -353.98859205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7145315E+02 (-0.7111393E+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 = 15408.76739113
-Hartree energ DENC = -20879.67283527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89122402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02275018
eigenvalues EBANDS = -3026.29531883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.43683658 eV
energy without entropy = -425.45958677 energy(sigma->0) = -425.44441998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1599662E+01 (-0.1596534E+01)
number of electron 183.9999925 magnetization
augmentation part 8.3889702 magnetization
Broyden mixing:
rms(total) = 0.44621E+01 rms(broyden)= 0.44595E+01
rms(prec ) = 0.46288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -20879.67283527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.89122402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02365098
eigenvalues EBANDS = -3027.89588186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.03649881 eV
energy without entropy = -427.06014979 energy(sigma->0) = -427.04438247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5037235E+02 (-0.1564158E+02)
number of electron 183.9999947 magnetization
augmentation part 6.4303683 magnetization
Broyden mixing:
rms(total) = 0.21995E+01 rms(broyden)= 0.21987E+01
rms(prec ) = 0.22383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21323.81325096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.88741307
PAW double counting = 10333.18453594 -10187.98417852
entropy T*S EENTRO = 0.02039327
eigenvalues EBANDS = -2553.96815635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.66414681 eV
energy without entropy = -376.68454009 energy(sigma->0) = -376.67094457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3941495E+01 (-0.1386123E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1430684 magnetization
Broyden mixing:
rms(total) = 0.10905E+01 rms(broyden)= 0.10903E+01
rms(prec ) = 0.11158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.2841 1.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21469.73521141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.19449018
PAW double counting = 15592.22662828 -15447.86281877
entropy T*S EENTRO = 0.02410955
eigenvalues EBANDS = -2411.57894648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.72265191 eV
energy without entropy = -372.74676146 energy(sigma->0) = -372.73068843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1541672E+01 (-0.2156187E+00)
number of electron 183.9999950 magnetization
augmentation part 6.2291340 magnetization
Broyden mixing:
rms(total) = 0.43836E+00 rms(broyden)= 0.43831E+00
rms(prec ) = 0.45710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
2.2683 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21547.43932608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.34361714
PAW double counting = 18042.27350303 -17898.19913994
entropy T*S EENTRO = 0.02855463
eigenvalues EBANDS = -2336.19728535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.18097985 eV
energy without entropy = -371.20953448 energy(sigma->0) = -371.19049806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5841280E+00 (-0.6342877E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1950901 magnetization
Broyden mixing:
rms(total) = 0.10117E+00 rms(broyden)= 0.10109E+00
rms(prec ) = 0.12173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
2.2532 1.0415 1.0415 1.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21634.61650609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.60904377
PAW double counting = 19842.60526469 -19698.86970260
entropy T*S EENTRO = 0.02738206
eigenvalues EBANDS = -2252.36143039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.59685183 eV
energy without entropy = -370.62423389 energy(sigma->0) = -370.60597918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6158924E-01 (-0.1279203E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1864217 magnetization
Broyden mixing:
rms(total) = 0.70189E-01 rms(broyden)= 0.70168E-01
rms(prec ) = 0.87865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
2.1027 1.8225 1.1099 1.1099 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21657.57234963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.10047327
PAW double counting = 19897.48680379 -19753.68390528
entropy T*S EENTRO = 0.01731420
eigenvalues EBANDS = -2229.89269566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.53526259 eV
energy without entropy = -370.55257679 energy(sigma->0) = -370.54103399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4123716E-01 (-0.3297946E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1887169 magnetization
Broyden mixing:
rms(total) = 0.38243E-01 rms(broyden)= 0.38229E-01
rms(prec ) = 0.56587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.2798 2.2798 0.9623 0.9623 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21677.85974584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.41285452
PAW double counting = 19900.14081998 -19756.26010416
entropy T*S EENTRO = 0.01232449
eigenvalues EBANDS = -2209.94927115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.49402543 eV
energy without entropy = -370.50634992 energy(sigma->0) = -370.49813359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2594079E-01 (-0.1534721E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1851821 magnetization
Broyden mixing:
rms(total) = 0.22528E-01 rms(broyden)= 0.22524E-01
rms(prec ) = 0.37847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
2.6457 2.6457 0.8847 1.2025 1.2025 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21699.26903967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.77500107
PAW double counting = 19910.75375130 -19766.83513405
entropy T*S EENTRO = 0.01164810
eigenvalues EBANDS = -2188.91340812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.46808464 eV
energy without entropy = -370.47973274 energy(sigma->0) = -370.47196734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7300335E-02 (-0.1982416E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1815132 magnetization
Broyden mixing:
rms(total) = 0.15052E-01 rms(broyden)= 0.15045E-01
rms(prec ) = 0.24441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
3.1032 2.5270 1.3777 1.3777 1.0537 1.0537 0.9210 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21720.28423700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.03853357
PAW double counting = 19892.56401822 -19748.61413888
entropy T*S EENTRO = 0.01160030
eigenvalues EBANDS = -2168.18565722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.46078430 eV
energy without entropy = -370.47238460 energy(sigma->0) = -370.46465107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8714061E-02 (-0.1062989E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1815843 magnetization
Broyden mixing:
rms(total) = 0.10534E-01 rms(broyden)= 0.10527E-01
rms(prec ) = 0.16019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
3.8195 2.4441 1.9285 1.2402 1.2402 1.1373 1.1373 0.8884 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21733.51723639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.13754075
PAW double counting = 19871.34912796 -19727.38387101
entropy T*S EENTRO = 0.01159679
eigenvalues EBANDS = -2155.07575319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.46949836 eV
energy without entropy = -370.48109515 energy(sigma->0) = -370.47336396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1079275E-01 (-0.3864450E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1808474 magnetization
Broyden mixing:
rms(total) = 0.62248E-02 rms(broyden)= 0.62207E-02
rms(prec ) = 0.92736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
4.9496 2.5182 2.2250 1.2892 1.1197 1.1197 1.1324 1.1324 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21743.66545613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20879758
PAW double counting = 19863.50745488 -19719.53703351
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2145.01474673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.48029111 eV
energy without entropy = -370.49188719 energy(sigma->0) = -370.48415647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8231771E-02 (-0.1831549E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1807714 magnetization
Broyden mixing:
rms(total) = 0.46618E-02 rms(broyden)= 0.46599E-02
rms(prec ) = 0.63791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
5.6377 2.6845 2.3071 1.2815 1.2815 1.3771 1.1101 1.1101 0.9464 0.9464
0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21748.51644119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.22460791
PAW double counting = 19860.21978964 -19716.24642943
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -2140.19074250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.48852288 eV
energy without entropy = -370.50011884 energy(sigma->0) = -370.49238820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8600410E-02 (-0.8147265E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1807330 magnetization
Broyden mixing:
rms(total) = 0.37784E-02 rms(broyden)= 0.37763E-02
rms(prec ) = 0.47918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
6.0985 2.8710 2.3669 1.5088 1.5088 1.2317 1.0257 1.0257 0.8766 0.8766
1.0302 1.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21750.64416811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.22032960
PAW double counting = 19864.18949716 -19720.21672046
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -2138.06675415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.49712329 eV
energy without entropy = -370.50871923 energy(sigma->0) = -370.50098860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6370565E-02 (-0.2982804E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1802899 magnetization
Broyden mixing:
rms(total) = 0.21800E-02 rms(broyden)= 0.21796E-02
rms(prec ) = 0.29346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
6.9466 3.0929 2.3062 2.3062 1.1591 1.1591 1.2478 1.2478 1.0432 1.0432
0.9115 0.9115 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21751.83121446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.21934441
PAW double counting = 19870.78941269 -19726.81767735
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2136.88405180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.50349386 eV
energy without entropy = -370.51508978 energy(sigma->0) = -370.50735916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4678038E-02 (-0.3260323E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1805536 magnetization
Broyden mixing:
rms(total) = 0.17015E-02 rms(broyden)= 0.17004E-02
rms(prec ) = 0.21112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8766
7.2500 3.5891 2.3356 2.3356 1.3489 1.3489 1.0132 1.0132 1.2210 1.0264
1.0264 0.8702 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.41540348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.21022129
PAW double counting = 19872.69235555 -19728.71938344
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2136.29665447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.50817189 eV
energy without entropy = -370.51976781 energy(sigma->0) = -370.51203720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2472814E-02 (-0.1239696E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1804146 magnetization
Broyden mixing:
rms(total) = 0.11104E-02 rms(broyden)= 0.11102E-02
rms(prec ) = 0.13647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
7.5351 3.9095 2.4227 2.4227 1.4091 1.4091 1.0847 1.0847 1.0805 1.0805
1.0661 1.0661 0.9039 0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.61045732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20643626
PAW double counting = 19874.00357876 -19730.03118165
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2136.09971340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51064471 eV
energy without entropy = -370.52224063 energy(sigma->0) = -370.51451001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1064365E-02 (-0.6324879E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1803262 magnetization
Broyden mixing:
rms(total) = 0.86074E-03 rms(broyden)= 0.85999E-03
rms(prec ) = 0.10302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
7.8053 4.5554 2.4207 2.4207 1.7421 1.3452 1.3452 0.9965 0.9965 1.1459
1.1459 1.0442 1.0442 0.8940 0.8940 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.69141228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20388169
PAW double counting = 19873.34918784 -19729.37683755
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2136.01722142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51170907 eV
energy without entropy = -370.52330499 energy(sigma->0) = -370.51557438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7717885E-03 (-0.2732619E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1803131 magnetization
Broyden mixing:
rms(total) = 0.48835E-03 rms(broyden)= 0.48822E-03
rms(prec ) = 0.60307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9562
8.2903 4.8561 2.6726 2.6726 2.0833 1.0259 1.0259 1.2464 1.2464 1.2262
1.0526 1.0526 1.0779 1.0779 0.8667 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.77722798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20330212
PAW double counting = 19872.94849154 -19728.97625926
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.93147993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51248086 eV
energy without entropy = -370.52407678 energy(sigma->0) = -370.51634617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3840360E-03 (-0.1414424E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1803440 magnetization
Broyden mixing:
rms(total) = 0.24921E-03 rms(broyden)= 0.24898E-03
rms(prec ) = 0.33312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
8.4765 5.2547 2.9107 2.5694 1.9312 1.6433 1.0239 1.0239 1.2940 1.2940
1.1459 1.1459 1.0688 1.0688 0.9582 0.8712 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.82402662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20282932
PAW double counting = 19871.81626498 -19727.84379440
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.88483083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51286490 eV
energy without entropy = -370.52446082 energy(sigma->0) = -370.51673020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1714098E-03 (-0.7417247E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1803479 magnetization
Broyden mixing:
rms(total) = 0.18919E-03 rms(broyden)= 0.18908E-03
rms(prec ) = 0.24026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
8.5440 5.5825 3.0831 2.4753 2.0030 2.0030 1.0361 1.0361 1.1705 1.1705
1.0561 1.0561 1.2103 1.1581 1.1581 0.8821 0.8821 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.83487393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20283974
PAW double counting = 19871.95967677 -19727.98717002
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.87420151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51303631 eV
energy without entropy = -370.52463223 energy(sigma->0) = -370.51690161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7932275E-04 (-0.3110740E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1803509 magnetization
Broyden mixing:
rms(total) = 0.13938E-03 rms(broyden)= 0.13934E-03
rms(prec ) = 0.17395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
8.5330 5.8909 3.3354 2.5252 2.3032 1.4608 1.4608 1.4570 1.4570 1.0388
1.0388 1.1389 1.1389 1.0567 1.0567 1.1165 0.8930 0.8930 0.8790 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.84045020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20289514
PAW double counting = 19872.04159838 -19728.06910204
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.86874956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51311563 eV
energy without entropy = -370.52471155 energy(sigma->0) = -370.51698094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5360724E-04 (-0.2444473E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1803454 magnetization
Broyden mixing:
rms(total) = 0.75198E-04 rms(broyden)= 0.75142E-04
rms(prec ) = 0.99617E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
8.6193 6.3683 3.8886 2.5415 2.5415 2.0881 1.0414 1.0414 1.3684 1.3684
1.3720 1.3720 1.1002 1.1002 1.0656 1.0656 0.9402 0.9402 0.8602 0.8771
0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.84604925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20297550
PAW double counting = 19871.96206327 -19727.98962542
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.86322598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51316924 eV
energy without entropy = -370.52476516 energy(sigma->0) = -370.51703454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3263776E-04 (-0.1635129E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1803384 magnetization
Broyden mixing:
rms(total) = 0.85749E-04 rms(broyden)= 0.85721E-04
rms(prec ) = 0.94946E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
8.7070 6.5210 4.1114 2.5694 2.5694 2.1422 1.3356 1.3356 1.0448 1.0448
1.3898 1.3898 1.1593 1.1593 1.0777 1.0777 0.9480 0.9480 0.9669 0.8882
0.8882 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.85611178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20306890
PAW double counting = 19872.06355706 -19728.09113171
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.85327699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51320187 eV
energy without entropy = -370.52479780 energy(sigma->0) = -370.51706718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8061379E-05 (-0.5698234E-07)
number of electron 183.9999950 magnetization
augmentation part 6.1803384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.76739113
-Hartree energ DENC = -21752.85714100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20299788
PAW double counting = 19872.06297204 -19728.09052226
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2135.85220924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51320994 eV
energy without entropy = -370.52480586 energy(sigma->0) = -370.51707524
--------------------------------------------------------------------------------------------------------
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 -57.4073 2 -57.1793 3 -57.8044 4 -57.5559 5 -57.1143
6 -58.1525 7 -92.7580 8 -93.3528 9 -92.4782 10 -92.6143
11 -92.6254 12 -93.2680 13 -93.1878 14 -93.5124 15 -92.7087
16 -93.2138 17 -79.1561 18 -78.9094 19 -80.2380 20 -80.0817
21 -79.3183 22 -79.9749 23 -80.7045 24 -80.5205 25 -71.2382
26 -72.1713 27 -72.7176 28 -72.3603 29 -72.9273 30 -72.3236
31 -41.5565 32 -41.4291 33 -43.2019 34 -41.0536 35 -41.0042
36 -41.1848 37 -41.5683 38 -41.6195 39 -41.5344 40 -44.7620
41 -44.6757 42 -39.4640 43 -40.3817 44 -40.1026 45 -41.3900
46 -39.4868 47 -39.5974 48 -42.9463 49 -43.1077 50 -41.9588
51 -53.7159 52 -41.4841 53 -40.8912 54 -43.4743 55 -42.9969
56 -45.2903 57 -42.1625 58 -42.4351 59 -42.2982 60 -42.3188
61 -44.8717 62 -44.3361 63 -39.9538 64 -40.6018 65 -39.5638
66 -39.4223 67 -40.3806 68 -39.8908 69 -43.8839 70 -43.5865
71 -42.9729 72 -42.9552
E-fermi : -4.6061 XC(G=0): -1.0158 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4110 2.00000
2 -24.8598 2.00000
3 -24.6775 2.00000
4 -24.3315 2.00000
5 -24.1686 2.00000
6 -23.6490 2.00000
7 -23.5012 2.00000
8 -23.1784 2.00000
9 -22.8231 2.00000
10 -21.2160 2.00000
11 -20.6149 2.00000
12 -20.2596 2.00000
13 -20.0556 2.00000
14 -18.5777 2.00000
15 -17.9077 2.00000
16 -17.7615 2.00000
17 -17.0759 2.00000
18 -16.5274 2.00000
19 -16.2849 2.00000
20 -16.1461 2.00000
21 -13.9654 2.00000
22 -13.5149 2.00000
23 -13.4138 2.00000
24 -13.2191 2.00000
25 -12.6718 2.00000
26 -12.6448 2.00000
27 -12.5494 2.00000
28 -12.3657 2.00000
29 -12.3239 2.00000
30 -12.1794 2.00000
31 -11.8760 2.00000
32 -11.8279 2.00000
33 -11.7605 2.00000
34 -11.3261 2.00000
35 -11.3002 2.00000
36 -11.0164 2.00000
37 -10.8232 2.00000
38 -10.6784 2.00000
39 -10.3979 2.00000
40 -10.3046 2.00000
41 -10.2303 2.00000
42 -10.0147 2.00000
43 -9.9757 2.00000
44 -9.8084 2.00000
45 -9.7373 2.00000
46 -9.6994 2.00000
47 -9.6223 2.00000
48 -9.5948 2.00000
49 -9.4008 2.00000
50 -9.3532 2.00000
51 -9.2771 2.00000
52 -9.1670 2.00000
53 -9.1224 2.00000
54 -8.9811 2.00000
55 -8.9463 2.00000
56 -8.8869 2.00000
57 -8.8149 2.00000
58 -8.6506 2.00000
59 -8.5892 2.00000
60 -8.5590 2.00000
61 -8.4056 2.00000
62 -8.3530 2.00000
63 -8.2982 2.00000
64 -8.1454 2.00000
65 -8.0330 2.00000
66 -7.9327 2.00000
67 -7.9060 2.00000
68 -7.7422 2.00000
69 -7.7135 2.00000
70 -7.6149 2.00000
71 -7.5792 2.00000
72 -7.4927 2.00000
73 -7.2721 2.00000
74 -7.2141 2.00000
75 -7.0998 2.00000
76 -6.9983 2.00000
77 -6.9530 2.00000
78 -6.8495 2.00000
79 -6.8030 2.00000
80 -6.6986 2.00000
81 -6.6263 2.00000
82 -6.5552 2.00000
83 -6.4843 2.00000
84 -6.4292 2.00000
85 -6.2546 2.00000
86 -6.0695 2.00000
87 -5.9901 2.00000
88 -5.6279 2.00000
89 -5.5082 2.00000
90 -5.4632 2.00000
91 -5.4203 2.00000
92 -4.7745 2.00000
93 -1.0924 -0.00000
94 -0.7350 -0.00000
95 -0.6199 -0.00000
96 -0.4982 -0.00000
97 -0.3452 -0.00000
98 -0.2973 -0.00000
99 -0.1195 -0.00000
100 0.0711 -0.00000
101 0.1109 -0.00000
102 0.1480 -0.00000
103 0.2426 -0.00000
104 0.2495 -0.00000
105 0.3507 -0.00000
106 0.3778 -0.00000
107 0.3953 -0.00000
108 0.4559 -0.00000
109 0.5121 -0.00000
110 0.5847 -0.00000
111 0.5921 -0.00000
112 0.6261 -0.00000
113 0.6731 -0.00000
114 0.7064 -0.00000
115 0.7440 0.00000
116 0.7714 0.00000
117 0.7964 0.00000
118 0.8299 0.00000
119 0.8581 0.00000
120 0.8936 0.00000
121 0.9187 0.00000
122 0.9273 0.00000
123 0.9402 0.00000
124 0.9772 0.00000
125 0.9834 0.00000
126 1.0220 0.00000
127 1.0440 0.00000
128 1.0905 0.00000
129 1.1483 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
10.170 13.523 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.523 17.981 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.306 0.002 -0.003 8.426 -0.003 0.005
0.003 0.004 0.002 -4.304 0.001 -0.003 8.422 -0.001
-0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.415
-0.004 -0.005 8.426 -0.003 0.005 -18.623 0.006 -0.010
-0.010 -0.013 -0.003 8.422 -0.001 0.006 -18.614 0.002
0.003 0.004 0.005 -0.001 8.415 -0.010 0.002 -18.600
total augmentation occupancy for first ion, spin component: 1
7.331 -3.118 0.088 0.175 -0.027 0.013 0.028 -0.004
-3.118 1.354 -0.069 -0.144 0.029 -0.007 -0.016 0.003
0.088 -0.069 1.587 -0.003 -0.010 0.137 -0.004 0.005
0.175 -0.144 -0.003 1.595 0.009 -0.004 0.133 -0.001
-0.027 0.029 -0.010 0.009 1.624 0.005 -0.001 0.126
0.013 -0.007 0.137 -0.004 0.005 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.003 0.005 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4744.46061 4776.44506 5887.84913 661.22463 -450.85726 1211.95701
Hartree 6741.54139 6854.69321 8156.62464 609.11936 -391.94725 1126.07483
E(xc) -727.06048 -727.46293 -728.01016 0.17348 -0.73025 -0.21385
Local -13468.78972-13609.20106-16011.92520 -1275.63160 812.92520 -2315.94357
n-local -68.22283 -61.63905 -57.62869 -2.05897 6.99601 -0.45936
augment 10.35939 9.28254 9.18486 0.13287 1.34178 -0.73790
Kinetic 2765.78188 2756.54390 2755.24491 7.88462 26.48516 1.15329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.8329824 11.4244109 24.1022330 0.8443911 4.2133872 21.8304510
in kB 1.9284843 2.0337702 4.2906724 0.1503183 0.7500659 3.8862504
external PRESSURE = 2.7509756 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
-----------------------------------------------------------------------------------------------
0.109E+03 -.317E+02 -.106E+03 -.108E+03 0.304E+02 0.103E+03 -.108E+01 0.140E+01 0.329E+01 -.209E-04 -.516E-04 0.472E-04
0.623E+02 0.186E+03 0.309E+02 -.618E+02 -.183E+03 -.306E+02 -.384E+00 -.304E+01 -.177E+00 0.439E-04 0.187E-04 0.467E-04
0.160E+03 0.112E+03 0.264E+02 -.159E+03 -.109E+03 -.262E+02 -.156E+01 -.280E+01 -.217E+00 0.804E-04 0.897E-04 0.328E-04
-.140E+03 -.277E+02 -.114E+03 0.138E+03 0.306E+02 0.112E+03 0.308E+01 -.917E+01 0.261E+01 -.290E-04 0.163E-04 -.110E-04
0.499E+02 -.794E+02 -.115E+03 -.435E+02 0.882E+02 0.115E+03 0.115E+01 0.165E+01 0.609E+00 0.512E-05 0.523E-04 0.539E-04
0.645E+02 -.162E+03 -.724E+02 -.635E+02 0.161E+03 0.728E+02 -.260E+01 0.273E+01 0.299E+00 0.253E-05 -.907E-04 0.752E-04
0.891E+02 0.559E+02 0.227E+01 -.909E+02 -.578E+02 -.331E+01 0.290E+01 0.237E+01 0.183E+01 0.130E-03 -.259E-05 0.169E-03
0.123E+03 0.195E+02 -.190E+02 -.123E+03 -.228E+02 0.212E+02 -.334E+00 0.329E+01 -.258E+01 0.186E-04 -.687E-04 0.670E-04
-.117E+02 -.157E+03 0.149E+02 0.110E+02 0.160E+03 -.170E+02 -.253E-01 -.665E+01 0.924E+00 -.132E-03 -.273E-04 0.410E-04
-.374E+02 0.874E+02 0.751E+02 0.361E+02 -.914E+02 -.807E+02 -.255E+01 0.437E+01 0.115E+02 -.746E-05 -.217E-05 -.663E-04
0.229E+02 0.169E+03 -.845E+02 -.225E+02 -.170E+03 0.848E+02 0.314E+00 0.165E+01 -.185E+01 -.545E-04 -.165E-04 -.225E-04
-.828E+02 -.534E+02 -.738E+02 0.783E+02 0.576E+02 0.731E+02 0.376E+01 -.244E+01 -.140E+00 0.842E-04 -.173E-03 -.310E-04
-.178E+02 -.113E+03 -.290E+02 0.184E+02 0.111E+03 0.350E+02 -.430E+00 -.153E+01 -.606E+01 -.653E-04 -.762E-04 0.286E-04
-.219E+03 0.109E+03 0.414E+02 0.222E+03 -.111E+03 -.441E+02 -.264E+01 0.311E+01 0.159E+01 -.391E-04 0.493E-04 0.489E-05
0.457E+02 0.115E+03 0.103E+03 -.480E+02 -.116E+03 -.103E+03 0.388E+00 -.134E+01 -.277E+01 0.148E-04 0.771E-04 0.678E-04
0.585E+02 0.114E+03 -.103E+03 -.616E+02 -.115E+03 0.106E+03 0.268E+01 -.927E+00 -.363E+01 0.694E-04 -.349E-04 -.140E-03
-.756E+02 -.630E+02 0.262E+03 0.112E+03 0.596E+02 -.272E+03 -.362E+02 0.339E+01 0.925E+01 0.664E-04 -.634E-04 0.407E-04
0.101E+03 -.497E+02 -.125E+03 -.108E+03 0.455E+02 0.143E+03 0.618E+01 0.432E+01 -.187E+02 0.176E-04 -.742E-04 0.171E-03
0.714E+02 -.112E+03 0.242E+03 -.373E+02 0.102E+03 -.239E+03 -.337E+02 0.937E+01 -.240E+01 -.295E-05 -.216E-03 0.761E-04
0.243E+03 -.227E+03 -.469E+02 -.227E+03 0.260E+03 0.362E+02 -.153E+02 -.328E+02 0.104E+02 0.116E-03 -.306E-03 0.162E-03
-.326E+02 0.109E+02 0.287E+03 0.165E+02 -.403E+02 -.300E+03 0.158E+02 0.291E+02 0.137E+02 0.556E-04 -.909E-04 -.257E-03
-.239E+03 0.558E+02 -.517E+02 0.244E+03 -.569E+02 0.563E+02 -.385E+01 0.817E+00 -.370E+01 0.659E-04 -.201E-03 -.922E-04
-.102E+03 -.105E+03 0.276E+03 0.981E+02 0.678E+02 -.284E+03 0.391E+01 0.384E+02 0.684E+01 -.315E-04 -.111E-03 -.131E-03
-.338E+03 -.195E+03 -.359E+02 0.369E+03 0.182E+03 0.203E+02 -.267E+02 0.179E+02 0.179E+02 -.173E-03 -.107E-03 0.535E-04
0.421E+01 0.730E+02 -.835E+01 -.378E+01 -.765E+02 0.805E+01 0.537E-01 0.440E+01 -.655E-01 -.101E-03 -.873E-05 0.393E-04
0.104E+03 0.268E+02 -.212E+03 -.103E+03 -.376E+02 0.214E+03 -.167E+00 0.947E+01 -.237E+01 -.696E-04 0.106E-03 -.220E-04
0.798E+02 -.202E+03 0.109E+03 -.130E+03 0.238E+03 -.138E+03 0.289E+02 -.227E+02 0.150E+01 -.912E-04 0.863E-04 -.133E-03
-.441E+02 0.125E+03 -.681E+01 0.412E+02 -.123E+03 0.939E+01 0.440E+01 -.308E+00 0.380E+00 0.390E-04 -.170E-04 -.266E-05
-.824E+02 0.853E+02 -.216E+03 0.701E+02 -.918E+02 0.222E+03 0.126E+02 0.549E+01 -.599E+01 0.795E-04 -.566E-05 -.951E-04
-.761E+02 0.190E+03 0.106E+03 0.615E+02 -.191E+03 -.112E+03 0.152E+02 0.598E+00 0.624E+01 -.194E-05 0.153E-03 0.798E-04
0.457E+02 0.277E+02 -.723E+02 -.473E+02 -.303E+02 0.764E+02 0.151E+01 0.268E+01 -.424E+01 -.307E-05 0.775E-06 0.275E-04
0.104E+02 -.743E+02 -.420E+02 -.918E+01 0.789E+02 0.437E+02 -.126E+01 -.476E+01 -.172E+01 0.307E-05 -.178E-04 0.274E-04
0.450E+02 -.479E+02 0.794E+02 -.509E+02 0.513E+02 -.834E+02 0.591E+01 -.347E+01 0.409E+01 0.952E-06 -.887E-05 -.107E-04
0.278E+02 0.642E+02 -.496E+02 -.285E+02 -.666E+02 0.547E+02 0.663E+00 0.227E+01 -.491E+01 0.182E-04 -.387E-05 0.207E-04
-.356E+02 0.599E+02 0.344E+02 0.405E+02 -.617E+02 -.364E+02 -.476E+01 0.182E+01 0.194E+01 0.311E-04 -.160E-04 0.441E-05
0.508E+02 0.598E+02 0.422E+02 -.551E+02 -.618E+02 -.459E+02 0.395E+01 0.185E+01 0.340E+01 0.104E-04 -.604E-05 -.243E-05
0.726E+02 0.152E+02 0.470E+02 -.764E+02 -.147E+02 -.506E+02 0.384E+01 -.471E+00 0.366E+01 0.280E-04 0.116E-04 0.475E-05
0.575E+02 0.409E+02 -.475E+02 -.597E+02 -.426E+02 0.519E+02 0.220E+01 0.179E+01 -.449E+01 0.181E-04 0.255E-04 0.184E-04
0.381E+01 0.673E+02 0.278E+02 -.601E+00 -.711E+02 -.294E+02 -.330E+01 0.382E+01 0.170E+01 0.136E-04 0.220E-04 0.962E-06
0.654E+02 -.614E+02 0.951E+02 -.706E+02 0.660E+02 -.102E+03 0.475E+01 -.426E+01 0.603E+01 0.217E-05 -.254E-04 -.119E-04
0.114E+03 0.403E+00 -.483E+02 -.122E+03 -.249E+01 0.523E+02 0.753E+01 0.193E+01 -.377E+01 0.131E-04 -.293E-04 0.348E-04
-.783E+01 -.343E+02 0.503E+02 0.860E+01 0.354E+02 -.544E+02 0.491E-01 -.609E+00 0.335E+01 0.109E-04 -.181E-05 -.356E-05
0.934E+01 -.645E+02 -.298E+02 -.904E+01 0.700E+02 0.340E+02 -.213E+00 -.305E+01 -.246E+01 -.540E-05 -.148E-06 0.209E-04
-.874E+01 0.388E+02 -.771E+01 0.111E+02 -.410E+02 0.988E+01 -.139E+01 0.230E+01 -.173E+01 -.663E-06 -.207E-04 -.465E-05
-.242E+01 0.269E+02 0.614E+02 0.210E+01 -.309E+02 -.731E+02 0.192E+00 0.151E+01 0.445E+01 0.598E-06 -.688E-05 -.482E-04
0.268E+02 0.606E+02 -.303E+01 -.285E+02 -.624E+02 0.213E+01 0.176E+01 0.198E+01 0.130E+01 0.253E-05 -.569E-05 -.724E-05
-.151E+02 0.426E+02 -.317E+02 0.172E+02 -.438E+02 0.327E+02 -.256E+01 0.120E+01 -.874E+00 -.158E-04 0.126E-05 -.177E-04
0.888E+02 -.128E+02 -.264E+02 -.956E+02 0.148E+02 0.254E+02 0.695E+01 -.151E+01 0.147E+01 -.298E-04 0.222E-04 -.128E-05
-.258E+02 -.382E+02 -.800E+02 0.299E+02 0.425E+02 0.852E+02 -.447E+01 -.369E+01 -.477E+01 0.404E-05 0.411E-04 0.151E-04
-.332E+02 -.301E+02 0.519E+02 0.324E+02 0.308E+02 -.533E+02 -.305E+01 -.702E+00 0.136E+01 -.647E-05 0.159E-04 -.513E-04
-.488E+02 0.181E+01 -.506E+02 0.887E+02 -.187E+02 0.916E+02 -.127E+02 0.571E+01 -.110E+02 -.168E-04 0.958E-05 -.995E-05
-.264E+02 -.317E+01 -.849E+02 0.264E+02 0.296E+01 0.892E+02 0.393E+00 0.968E+00 -.485E+01 -.140E-04 0.806E-05 0.179E-04
-.877E+02 0.201E+02 -.288E+01 0.890E+02 -.197E+02 0.283E+01 -.276E+01 0.192E+01 0.921E+00 -.203E-04 -.649E-05 -.128E-04
-.320E+02 -.621E+02 0.819E+02 0.348E+02 0.692E+02 -.854E+02 -.272E+01 -.688E+01 0.364E+01 0.189E-05 -.601E-05 -.555E-04
0.108E+02 -.922E+01 -.950E+02 -.109E+02 0.749E+01 0.111E+03 0.333E+00 0.684E+00 -.803E+01 -.104E-04 0.109E-04 0.703E-04
0.320E+02 0.411E+02 0.308E+01 -.413E+02 -.630E+02 -.144E+02 0.287E+01 0.890E+01 0.436E+01 -.992E-06 -.220E-04 -.695E-05
0.419E+02 -.719E+02 -.150E+02 -.466E+02 0.806E+02 0.128E+02 0.292E+01 -.603E+01 0.830E+00 -.247E-04 0.356E-04 0.153E-04
0.116E+02 -.862E+02 0.156E+02 -.122E+02 0.924E+02 -.181E+02 0.377E-01 -.515E+01 0.240E+01 -.853E-05 -.280E-04 0.168E-04
0.565E+01 -.381E+02 -.759E+02 -.538E+01 0.386E+02 0.815E+02 -.761E-01 -.596E+00 -.547E+01 -.792E-05 -.125E-04 0.451E-04
0.638E+02 -.145E+02 0.925E+00 -.695E+02 0.116E+02 -.238E+01 0.491E+01 0.275E+01 0.127E+01 -.863E-05 -.129E-04 0.127E-04
-.296E+02 -.919E+02 0.862E+02 0.309E+02 0.976E+02 -.909E+02 -.137E+01 -.629E+01 0.451E+01 -.424E-05 -.364E-05 -.590E-04
-.455E+02 -.880E+02 -.637E+02 0.461E+02 0.908E+02 0.661E+02 -.849E+00 -.481E+01 -.425E+01 -.172E-04 0.289E-05 0.433E-04
-.481E+02 0.142E+02 0.533E+02 0.488E+02 -.145E+02 -.560E+02 -.604E+00 -.179E+00 0.294E+01 0.474E-05 0.375E-06 -.710E-05
-.737E+02 0.267E+02 -.193E+02 0.768E+02 -.278E+02 0.215E+02 -.269E+01 0.802E+00 -.178E+01 -.132E-04 -.105E-04 -.103E-04
0.363E+02 0.474E+02 0.190E+01 -.388E+02 -.487E+02 -.103E+01 0.260E+01 0.132E+01 -.859E+00 -.962E-05 0.740E-06 0.946E-06
0.571E+01 0.375E+01 0.550E+02 -.609E+01 -.255E+01 -.567E+02 0.600E+00 -.150E+01 0.232E+01 0.267E-05 0.100E-04 -.527E-05
0.326E+02 -.485E+00 -.308E+02 -.357E+02 0.320E+01 0.310E+02 0.265E+01 -.210E+01 -.146E+00 0.971E-05 -.457E-05 -.539E-05
0.159E+02 0.598E+02 -.254E+02 -.168E+02 -.622E+02 0.257E+02 0.106E+01 0.278E+01 -.218E+00 0.143E-04 0.526E-05 -.342E-04
-.301E+02 -.591E+02 -.580E+02 0.317E+02 0.677E+02 0.604E+02 -.128E+01 -.751E+01 -.197E+01 0.103E-04 0.372E-04 0.514E-05
-.776E+02 0.590E+02 -.443E+02 0.831E+02 -.631E+02 0.457E+02 -.561E+01 0.424E+01 -.133E+01 0.321E-04 -.130E-04 -.190E-04
-.712E+02 0.144E+02 0.656E+02 0.761E+02 -.130E+02 -.702E+02 -.509E+01 -.132E+01 0.471E+01 0.164E-04 0.357E-04 -.371E-06
-.358E+02 0.849E+02 -.304E+02 0.375E+02 -.899E+02 0.343E+02 -.189E+01 0.532E+01 -.399E+01 -.317E-06 0.257E-04 0.191E-04
-----------------------------------------------------------------------------------------------
0.270E+02 -.538E+02 -.260E+02 -.270E-12 -.369E-12 -.426E-13 -.270E+02 0.537E+02 0.260E+02 0.997E-04 -.104E-02 0.288E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61447 10.50644 5.05229 -0.026314 0.145470 0.245461
8.20976 7.90476 4.32515 0.064014 -0.059654 0.140374
4.29879 9.08861 3.57173 0.046719 -0.051186 -0.045400
19.21075 13.08454 7.16358 1.565091 -6.310348 0.340343
16.47286 11.64192 7.43304 7.525137 10.454966 0.524876
17.69665 15.51380 7.13573 -1.593750 1.345092 0.731712
8.21202 9.75089 4.43902 1.122533 0.485238 0.782200
5.23803 10.69096 3.84535 -0.334910 0.039043 -0.423106
10.92135 10.79523 5.61422 -0.728466 -4.092532 -1.160483
13.61150 9.56967 5.35846 -3.886730 0.409751 5.953394
11.38060 8.36951 7.48214 0.754088 0.578755 -1.508944
18.16498 11.54183 6.59176 -0.749134 1.832126 -0.772477
19.03858 14.69191 6.40757 0.097082 -3.519689 -0.072542
18.91874 8.36173 6.37153 -0.459254 1.614383 -1.170287
16.97323 6.48755 5.35803 -1.884640 -1.423688 -2.946453
16.79968 7.40533 8.26436 -0.367334 -1.530241 -1.073342
8.63566 10.41872 2.98674 -0.116526 0.042812 -0.102920
9.36330 10.15134 5.60525 -0.487181 0.090732 -0.167960
5.97725 11.20984 2.42149 0.370168 -0.426796 0.780488
4.15739 11.90510 4.23291 0.565143 0.126371 -0.259181
17.91069 11.71592 4.94100 -0.227000 -0.322507 0.271654
18.66111 9.98278 6.67541 0.383327 -0.257877 0.934949
19.01654 14.27600 4.81809 -0.318183 1.222214 -1.275198
20.43419 15.33753 6.66830 3.648963 4.788113 2.247799
11.96989 9.43234 6.14692 0.480161 0.839107 -0.372059
10.55109 9.23829 8.72226 0.279345 -1.310589 -0.920263
13.87200 11.29186 5.42200 -21.542779 12.743393 -28.358322
17.47878 7.42898 6.60407 1.468332 1.833920 2.959394
17.85933 7.74228 9.54342 0.314038 -0.978731 -0.098992
17.96446 5.21612 4.75137 0.673941 -0.445385 0.107057
6.28546 9.93506 5.93960 -0.053643 0.074053 -0.063955
6.88136 11.52315 5.40804 -0.015959 -0.166591 -0.031215
7.89166 10.83989 2.50326 0.070580 -0.045615 0.096887
8.06547 7.45442 5.31331 -0.039352 -0.103035 0.124290
9.16852 7.54493 3.93230 0.108751 0.019354 -0.036660
7.42573 7.54975 3.66070 -0.319130 -0.206945 -0.259370
3.50173 9.19576 2.81543 0.075507 -0.003346 0.088611
3.84212 8.72918 4.51040 0.005513 0.023013 -0.079644
4.99035 8.30105 3.22273 -0.095991 0.064646 0.029571
5.44097 11.66743 1.77726 -0.472506 0.373996 -0.503405
3.32988 11.66286 4.65079 -0.474682 -0.162357 0.240920
10.99476 11.08813 4.20100 0.819019 0.488861 -0.744907
10.98153 11.85473 6.46229 0.083868 2.360542 1.810464
14.34121 8.58432 6.15695 0.971589 0.096322 0.429775
13.57756 9.16870 4.18387 -0.133844 -2.530297 -7.219187
10.45650 7.34515 6.85485 0.152746 0.227862 0.404609
12.67098 7.75098 7.96776 -0.389229 -0.001644 0.172979
9.58183 9.47336 8.52923 0.149858 0.474447 0.521734
11.13317 9.75276 9.35948 -0.401225 0.622327 0.436485
14.98972 11.48096 4.87325 -3.854004 0.020596 -0.068332
14.36355 11.05192 5.88217 27.228612 -11.153821 29.953805
19.11926 12.88130 8.26653 0.337130 0.756140 -0.511383
20.19546 12.38343 6.81940 -1.489656 2.326373 0.873484
18.23748 12.53787 4.53476 0.046769 0.202932 0.080370
16.45071 11.55057 8.37473 0.283228 -1.047053 7.559168
16.21005 10.91597 7.05845 -6.382367 -13.010647 -6.939741
16.03006 12.53837 7.27562 -1.736661 2.690010 -1.352182
17.69287 16.48799 6.67871 -0.536915 1.048667 -0.151048
17.73471 15.62989 8.22159 0.192598 -0.012259 0.132023
16.78388 14.99860 6.89127 -0.798263 -0.178178 -0.189034
19.18430 15.07896 4.27397 -0.066918 -0.607814 -0.193810
20.53332 16.11230 7.35247 -0.174850 -2.025177 -1.883304
19.23351 8.37023 4.89325 0.051178 -0.401557 0.284427
20.07806 7.98564 7.16447 0.393244 -0.332351 0.433868
15.70148 5.83925 5.81664 0.074213 0.016558 0.015913
16.67455 7.32703 4.10161 0.222635 -0.304431 0.594959
15.69168 8.33309 8.33907 -0.464406 0.618450 0.119432
16.28503 5.98724 8.38741 0.141176 0.328399 0.124337
18.03172 8.68820 9.78204 0.324631 1.152337 0.431794
18.66676 7.14553 9.72247 -0.078767 0.129243 0.065201
18.71220 5.41285 4.08159 -0.203284 0.043484 0.088003
18.25552 4.43542 5.35322 -0.187075 0.272242 -0.177705
-----------------------------------------------------------------------------------
total drift: -0.002484 -0.038987 -0.004220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -370.5132099360 eV
energy without entropy= -370.5248058587 energy(sigma->0) = -370.51707524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.500 0.013 2.185
2 0.674 1.519 0.018 2.211
3 0.671 1.499 0.017 2.186
4 0.679 1.430 0.011 2.121
5 0.723 1.761 0.030 2.514
6 0.682 1.578 0.018 2.279
7 0.669 0.956 0.326 1.950
8 0.672 0.957 0.315 1.945
9 0.694 0.984 0.256 1.934
10 0.718 1.063 0.249 2.030
11 0.675 0.950 0.218 1.843
12 0.663 0.929 0.321 1.912
13 0.696 1.099 0.432 2.227
14 0.676 0.960 0.266 1.903
15 0.682 1.016 0.275 1.973
16 0.684 0.990 0.236 1.909
17 1.244 2.948 0.010 4.202
18 1.237 2.946 0.005 4.188
19 1.241 2.959 0.010 4.210
20 1.244 2.950 0.011 4.205
21 1.242 2.947 0.010 4.200
22 1.229 2.978 0.004 4.211
23 1.251 2.944 0.011 4.206
24 1.249 2.954 0.010 4.214
25 0.972 2.135 0.005 3.112
26 0.955 2.252 0.013 3.220
27 1.050 2.275 0.034 3.359
28 0.980 2.228 0.007 3.215
29 0.965 2.258 0.015 3.238
30 0.967 2.223 0.014 3.204
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.159
33 0.148 0.006 0.000 0.154
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.165 0.002 0.000 0.167
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.159 0.006 0.000 0.166
41 0.158 0.006 0.000 0.165
42 0.157 0.001 0.000 0.158
43 0.169 0.001 0.000 0.170
44 0.154 0.001 0.000 0.155
45 0.191 0.001 0.000 0.192
46 0.149 0.001 0.000 0.149
47 0.149 0.001 0.000 0.150
48 0.159 0.004 0.000 0.163
49 0.162 0.004 0.000 0.167
50 0.120 0.002 0.000 0.121
51 0.304 0.017 0.001 0.322
52 0.155 0.002 0.000 0.158
53 0.136 0.001 0.000 0.137
54 0.151 0.006 0.000 0.157
55 0.201 0.004 0.000 0.205
56 0.233 0.006 0.000 0.240
57 0.181 0.003 0.000 0.184
58 0.166 0.002 0.000 0.169
59 0.161 0.002 0.000 0.163
60 0.165 0.002 0.000 0.167
61 0.152 0.005 0.000 0.157
62 0.136 0.004 0.000 0.140
63 0.150 0.001 0.000 0.150
64 0.156 0.001 0.000 0.157
65 0.152 0.001 0.000 0.152
66 0.147 0.001 0.000 0.147
67 0.156 0.001 0.000 0.157
68 0.149 0.001 0.000 0.150
69 0.168 0.005 0.000 0.173
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.61 56.31 3.17 93.09
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 655.899
User time (sec): 594.348
System time (sec): 61.551
Elapsed time (sec): 658.544
Maximum memory used (kb): 1292524.
Average memory used (kb): N/A
Minor page faults: 348122
Major page faults: 0
Voluntary context switches: 11847