iterations/neb0_image01_iter55_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 09:35:05
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 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.88
6 0.608 0.774 0.506- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.257 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.50 18 1.65 25 1.74
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.363 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.88 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.584 0.320 0.385- 66 1.48 65 1.50 30 1.72 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.129- 40 0.97 8 1.68
20 0.121 0.598 0.254- 41 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.74 11 1.75
26 0.333 0.461 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 69 1.01 70 1.02 16 1.72
30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.328- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.50
44 0.461 0.423 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.570 0.582- 5 1.10
56 0.539 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.50
66 0.575 0.362 0.306- 15 1.48
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.01
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.02
72 0.627 0.218 0.387- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202816770 0.529267590 0.304930750
0.254191210 0.398409260 0.257155520
0.124036710 0.458124950 0.207039920
0.657748450 0.637532160 0.507070140
0.560975910 0.578714430 0.509225330
0.607575630 0.774408650 0.506103360
0.256533360 0.491491070 0.263186180
0.155933580 0.537351440 0.224370070
0.348118930 0.540950450 0.339888300
0.437298030 0.476764360 0.341154410
0.362506780 0.424462380 0.463979030
0.618374200 0.573112010 0.460157620
0.655380900 0.724175960 0.461631550
0.648810580 0.420801730 0.456562110
0.583550630 0.319563690 0.384920050
0.578352210 0.363849880 0.580239920
0.268620820 0.523166570 0.164471680
0.296981310 0.511551090 0.332980610
0.180032680 0.563047140 0.129494920
0.120795890 0.598361000 0.253703360
0.616048390 0.580902310 0.350498050
0.638787210 0.498715260 0.484856010
0.652943170 0.712079880 0.351072830
0.702503090 0.766756060 0.477186990
0.383023710 0.479019500 0.382220400
0.332885560 0.461347290 0.549572860
0.459925990 0.555951820 0.347349590
0.603262300 0.368652570 0.473888450
0.613340040 0.383427810 0.667611000
0.618025480 0.256637430 0.347561080
0.190995760 0.501167140 0.363534580
0.210755170 0.580215950 0.328402890
0.243582730 0.545223850 0.134529380
0.248926670 0.375101760 0.322832710
0.285896980 0.378934320 0.230496230
0.227385960 0.381528010 0.212323550
0.097665550 0.464898010 0.156911050
0.108301370 0.440887480 0.269237790
0.146068070 0.417826120 0.183513860
0.161473160 0.586957480 0.087356200
0.092380340 0.585415090 0.278167090
0.364799990 0.561945190 0.250388980
0.346435770 0.600069690 0.400910340
0.461013730 0.423414700 0.392868920
0.439157130 0.459579480 0.244478550
0.331165380 0.375144830 0.423165280
0.402004300 0.389737350 0.503262960
0.301175950 0.477540410 0.537727890
0.348356120 0.492690020 0.593047490
0.482343400 0.571235440 0.301325390
0.465801360 0.578771680 0.407136710
0.654044600 0.639114870 0.580320540
0.691842050 0.619338980 0.493846320
0.628335170 0.623021010 0.327878800
0.560521770 0.569505680 0.581520510
0.538997120 0.541420590 0.477688210
0.546192950 0.628413100 0.497400590
0.606715090 0.824808160 0.477248250
0.610078630 0.779701880 0.578961690
0.575394650 0.750369400 0.492023930
0.659905780 0.750073320 0.313090610
0.702958960 0.800688750 0.523497660
0.660218750 0.415562110 0.359850950
0.687883720 0.399652960 0.511450220
0.541507590 0.288064840 0.418201930
0.575359970 0.362292360 0.305630840
0.540617190 0.412202410 0.586874970
0.562086190 0.293981470 0.591349620
0.619823720 0.432156860 0.681061640
0.640606270 0.354815320 0.680772990
0.642319320 0.267298040 0.302205470
0.627203980 0.217941310 0.387232640
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)
0.20281677 0.52926759 0.30493075
0.25419121 0.39840926 0.25715552
0.12403671 0.45812495 0.20703992
0.65774845 0.63753216 0.50707014
0.56097591 0.57871443 0.50922533
0.60757563 0.77440865 0.50610336
0.25653336 0.49149107 0.26318618
0.15593358 0.53735144 0.22437007
0.34811893 0.54095045 0.33988830
0.43729803 0.47676436 0.34115441
0.36250678 0.42446238 0.46397903
0.61837420 0.57311201 0.46015762
0.65538090 0.72417596 0.46163155
0.64881058 0.42080173 0.45656211
0.58355063 0.31956369 0.38492005
0.57835221 0.36384988 0.58023992
0.26862082 0.52316657 0.16447168
0.29698131 0.51155109 0.33298061
0.18003268 0.56304714 0.12949492
0.12079589 0.59836100 0.25370336
0.61604839 0.58090231 0.35049805
0.63878721 0.49871526 0.48485601
0.65294317 0.71207988 0.35107283
0.70250309 0.76675606 0.47718699
0.38302371 0.47901950 0.38222040
0.33288556 0.46134729 0.54957286
0.45992599 0.55595182 0.34734959
0.60326230 0.36865257 0.47388845
0.61334004 0.38342781 0.66761100
0.61802548 0.25663743 0.34756108
0.19099576 0.50116714 0.36353458
0.21075517 0.58021595 0.32840289
0.24358273 0.54522385 0.13452938
0.24892667 0.37510176 0.32283271
0.28589698 0.37893432 0.23049623
0.22738596 0.38152801 0.21232355
0.09766555 0.46489801 0.15691105
0.10830137 0.44088748 0.26923779
0.14606807 0.41782612 0.18351386
0.16147316 0.58695748 0.08735620
0.09238034 0.58541509 0.27816709
0.36479999 0.56194519 0.25038898
0.34643577 0.60006969 0.40091034
0.46101373 0.42341470 0.39286892
0.43915713 0.45957948 0.24447855
0.33116538 0.37514483 0.42316528
0.40200430 0.38973735 0.50326296
0.30117595 0.47754041 0.53772789
0.34835612 0.49269002 0.59304749
0.48234340 0.57123544 0.30132539
0.46580136 0.57877168 0.40713671
0.65404460 0.63911487 0.58032054
0.69184205 0.61933898 0.49384632
0.62833517 0.62302101 0.32787880
0.56052177 0.56950568 0.58152051
0.53899712 0.54142059 0.47768821
0.54619295 0.62841310 0.49740059
0.60671509 0.82480816 0.47724825
0.61007863 0.77970188 0.57896169
0.57539465 0.75036940 0.49202393
0.65990578 0.75007332 0.31309061
0.70295896 0.80068875 0.52349766
0.66021875 0.41556211 0.35985095
0.68788372 0.39965296 0.51145022
0.54150759 0.28806484 0.41820193
0.57535997 0.36229236 0.30563084
0.54061719 0.41220241 0.58687497
0.56208619 0.29398147 0.59134962
0.61982372 0.43215686 0.68106164
0.64060627 0.35481532 0.68077299
0.64231932 0.26729804 0.30220547
0.62720398 0.21794131 0.38723264
position of ions in cartesian coordinates (Angst):
6.08450310 10.58535180 4.57396125
7.62573630 7.96818520 3.85733280
3.72110130 9.16249900 3.10559880
19.73245350 12.75064320 7.60605210
16.82927730 11.57428860 7.63837995
18.22726890 15.48817300 7.59155040
7.69600080 9.82982140 3.94779270
4.67800740 10.74702880 3.36555105
10.44356790 10.81900900 5.09832450
13.11894090 9.53528720 5.11731615
10.87520340 8.48924760 6.95968545
18.55122600 11.46224020 6.90236430
19.66142700 14.48351920 6.92447325
19.46431740 8.41603460 6.84843165
17.50651890 6.39127380 5.77380075
17.35056630 7.27699760 8.70359880
8.05862460 10.46333140 2.46707520
8.90943930 10.23102180 4.99470915
5.40098040 11.26094280 1.94242380
3.62387670 11.96722000 3.80555040
18.48145170 11.61804620 5.25747075
19.16361630 9.97430520 7.27284015
19.58829510 14.24159760 5.26609245
21.07509270 15.33512120 7.15780485
11.49071130 9.58039000 5.73330600
9.98656680 9.22694580 8.24359290
13.79777970 11.11903640 5.21024385
18.09786900 7.37305140 7.10832675
18.40020120 7.66855620 10.01416500
18.54076440 5.13274860 5.21341620
5.72987280 10.02334280 5.45301870
6.32265510 11.60431900 4.92604335
7.30748190 10.90447700 2.01794070
7.46780010 7.50203520 4.84249065
8.57690940 7.57868640 3.45744345
6.82157880 7.63056020 3.18485325
2.92996650 9.29796020 2.35366575
3.24904110 8.81774960 4.03856685
4.38204210 8.35652240 2.75270790
4.84419480 11.73914960 1.31034300
2.77141020 11.70830180 4.17250635
10.94399970 11.23890380 3.75583470
10.39307310 12.00139380 6.01365510
13.83041190 8.46829400 5.89303380
13.17471390 9.19158960 3.66717825
9.93496140 7.50289660 6.34747920
12.06012900 7.79474700 7.54894440
9.03527850 9.55080820 8.06591835
10.45068360 9.85380040 8.89571235
14.47030200 11.42470880 4.51988085
13.97404080 11.57543360 6.10705065
19.62133800 12.78229740 8.70480810
20.75526150 12.38677960 7.40769480
18.85005510 12.46042020 4.91818200
16.81565310 11.39011360 8.72280765
16.16991360 10.82841180 7.16532315
16.38578850 12.56826200 7.46100885
18.20145270 16.49616320 7.15872375
18.30235890 15.59403760 8.68442535
17.26183950 15.00738800 7.38035895
19.79717340 15.00146640 4.69635915
21.08876880 16.01377500 7.85246490
19.80656250 8.31124220 5.39776425
20.63651160 7.99305920 7.67175330
16.24522770 5.76129680 6.27302895
17.26079910 7.24584720 4.58446260
16.21851570 8.24404820 8.80312455
16.86258570 5.87962940 8.87024430
18.59471160 8.64313720 10.21592460
19.21818810 7.09630640 10.21159485
19.26957960 5.34596080 4.53308205
18.81611940 4.35882620 5.80848960
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2384
Maximum index for augmentation-charges 1422 (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) : 0.1447808E+04 (-0.4419240E+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 = 13784.28386146
-Hartree energ DENC = -19302.52498420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72061097
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01761104
eigenvalues EBANDS = -1103.53873667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.80831478 eV
energy without entropy = 1447.79070374 energy(sigma->0) = 1447.80244444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220132E+04 (-0.1143041E+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 = 13784.28386146
-Hartree energ DENC = -19302.52498420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72061097
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01606755
eigenvalues EBANDS = -2323.66897496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.67653301 eV
energy without entropy = 227.66046545 energy(sigma->0) = 227.67117716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906854E+03 (-0.5872881E+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 = 13784.28386146
-Hartree energ DENC = -19302.52498420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72061097
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02687664
eigenvalues EBANDS = -2914.36521657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.00889951 eV
energy without entropy = -363.03577615 energy(sigma->0) = -363.01785839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7051326E+02 (-0.7024776E+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 = 13784.28386146
-Hartree energ DENC = -19302.52498420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72061097
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03879444
eigenvalues EBANDS = -2984.89039400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52215915 eV
energy without entropy = -433.56095359 energy(sigma->0) = -433.53509063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582933E+01 (-0.1580544E+01)
number of electron 184.0000046 magnetization
augmentation part 8.2903155 magnetization
Broyden mixing:
rms(total) = 0.42626E+01 rms(broyden)= 0.42601E+01
rms(prec ) = 0.44228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -19302.52498420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72061097
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03883458
eigenvalues EBANDS = -2986.47336734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10509235 eV
energy without entropy = -435.14392693 energy(sigma->0) = -435.11803721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602062E+02 (-0.1482611E+02)
number of electron 184.0000035 magnetization
augmentation part 6.3961051 magnetization
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01
rms(prec ) = 0.21198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -19731.43386096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05294650
PAW double counting = 10123.92942628 -9978.43946143
entropy T*S EENTRO = 0.04890164
eigenvalues EBANDS = -2531.76799147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08447240 eV
energy without entropy = -389.13337403 energy(sigma->0) = -389.10077294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466091E+01 (-0.1337034E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1016833 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.2860 1.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -19874.03629472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27796080
PAW double counting = 15022.98010793 -14878.21151102
entropy T*S EENTRO = 0.03080802
eigenvalues EBANDS = -2393.18501989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61838182 eV
energy without entropy = -385.64918984 energy(sigma->0) = -385.62865116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1464598E+01 (-0.2358084E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1990124 magnetization
Broyden mixing:
rms(total) = 0.43545E+00 rms(broyden)= 0.43538E+00
rms(prec ) = 0.45487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.2662 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -19946.77548645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24651359
PAW double counting = 17225.02147194 -17080.46115691
entropy T*S EENTRO = 0.03272029
eigenvalues EBANDS = -2322.74341307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15378356 eV
energy without entropy = -384.18650385 energy(sigma->0) = -384.16469033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5533503E+00 (-0.1545772E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1709262 magnetization
Broyden mixing:
rms(total) = 0.12309E+00 rms(broyden)= 0.12296E+00
rms(prec ) = 0.14151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.2951 1.1025 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20029.23332779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44249164
PAW double counting = 18911.45302214 -18767.20338569
entropy T*S EENTRO = 0.01501371
eigenvalues EBANDS = -2243.59981430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60043323 eV
energy without entropy = -383.61544694 energy(sigma->0) = -383.60543780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7769538E-01 (-0.1496794E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1611441 magnetization
Broyden mixing:
rms(total) = 0.10813E+00 rms(broyden)= 0.10807E+00
rms(prec ) = 0.12597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.2523 1.2048 0.9096 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20047.16489465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92793143
PAW double counting = 18986.37257279 -18842.09345523
entropy T*S EENTRO = 0.04144224
eigenvalues EBANDS = -2226.13190148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52273785 eV
energy without entropy = -383.56418008 energy(sigma->0) = -383.53655192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1538889E-01 (-0.5101080E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1612567 magnetization
Broyden mixing:
rms(total) = 0.79202E-01 rms(broyden)= 0.79026E-01
rms(prec ) = 0.94194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.2813 1.2569 0.9455 0.9455 0.8362 0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20057.87128891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08782856
PAW double counting = 18971.44436064 -18827.11941522
entropy T*S EENTRO = 0.03518074
eigenvalues EBANDS = -2215.60958183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50734896 eV
energy without entropy = -383.54252970 energy(sigma->0) = -383.51907587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2424737E-01 (-0.5189069E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1597668 magnetization
Broyden mixing:
rms(total) = 0.79323E-01 rms(broyden)= 0.79224E-01
rms(prec ) = 0.93548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.0863 1.8202 1.0666 1.0666 0.6261 0.6876 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20068.01725978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31612476
PAW double counting = 18995.28051258 -18850.93430819
entropy T*S EENTRO = 0.04498628
eigenvalues EBANDS = -2205.69872430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48310159 eV
energy without entropy = -383.52808787 energy(sigma->0) = -383.49809702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1259274E-01 (-0.1663732E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1546338 magnetization
Broyden mixing:
rms(total) = 0.84075E-01 rms(broyden)= 0.83865E-01
rms(prec ) = 0.97376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.1952 2.1952 1.1068 1.1068 0.8908 0.7637 0.7637 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20079.35104114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50257328
PAW double counting = 18971.92187813 -18827.54079835
entropy T*S EENTRO = 0.04922257
eigenvalues EBANDS = -2194.57791040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47050886 eV
energy without entropy = -383.51973143 energy(sigma->0) = -383.48691638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1005516E-01 (-0.2164639E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1521549 magnetization
Broyden mixing:
rms(total) = 0.86694E-01 rms(broyden)= 0.86322E-01
rms(prec ) = 0.98921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.4244 2.4244 1.1029 1.1029 0.8828 0.8828 0.6236 0.6236 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20092.26578049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71293705
PAW double counting = 18958.30294322 -18813.88952397
entropy T*S EENTRO = 0.05393413
eigenvalues EBANDS = -2181.90053069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46045369 eV
energy without entropy = -383.51438783 energy(sigma->0) = -383.47843174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1258088E-01 (-0.6029623E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1533731 magnetization
Broyden mixing:
rms(total) = 0.23440E-01 rms(broyden)= 0.23147E-01
rms(prec ) = 0.32770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.6372 2.6372 1.0994 1.0994 0.9214 0.9214 0.6194 0.6194 0.6494 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20102.42991477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87378811
PAW double counting = 18953.76596103 -18809.33274153
entropy T*S EENTRO = 0.05065607
eigenvalues EBANDS = -2171.90118878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44787281 eV
energy without entropy = -383.49852888 energy(sigma->0) = -383.46475816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2536015E-02 (-0.8826465E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1523505 magnetization
Broyden mixing:
rms(total) = 0.18942E-01 rms(broyden)= 0.18902E-01
rms(prec ) = 0.25840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.8238 2.6812 1.0986 1.0986 0.9255 0.9115 0.9115 0.6235 0.6235 0.5216
0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20111.05825813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98705109
PAW double counting = 18941.99699928 -18797.55018661
entropy T*S EENTRO = 0.04898909
eigenvalues EBANDS = -2163.40057059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45040882 eV
energy without entropy = -383.49939791 energy(sigma->0) = -383.46673852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4075770E-02 (-0.2683951E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1520137 magnetization
Broyden mixing:
rms(total) = 0.14652E-01 rms(broyden)= 0.14643E-01
rms(prec ) = 0.20632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
3.4138 2.5387 1.2349 1.2349 1.0465 1.0465 1.0375 0.6269 0.6269 0.7188
0.5768 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20116.66999180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04207540
PAW double counting = 18931.18791734 -18786.73319501
entropy T*S EENTRO = 0.04942422
eigenvalues EBANDS = -2157.85628179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45448459 eV
energy without entropy = -383.50390882 energy(sigma->0) = -383.47095933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1244535E-01 (-0.5268886E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1504515 magnetization
Broyden mixing:
rms(total) = 0.13261E-01 rms(broyden)= 0.13231E-01
rms(prec ) = 0.16779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
3.8607 2.5121 1.4346 1.4346 1.0643 1.0643 1.0356 0.6243 0.6243 0.7919
0.7919 0.4683 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20127.05224615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12824668
PAW double counting = 18917.48080663 -18773.01991010
entropy T*S EENTRO = 0.04877820
eigenvalues EBANDS = -2147.57817225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46692994 eV
energy without entropy = -383.51570814 energy(sigma->0) = -383.48318934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6398092E-02 (-0.2624508E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1503446 magnetization
Broyden mixing:
rms(total) = 0.16550E-01 rms(broyden)= 0.16528E-01
rms(prec ) = 0.19518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
4.0804 2.4428 1.8863 0.6236 0.6236 1.0148 1.0148 1.2071 0.9612 0.9612
0.8921 0.6725 0.4768 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20131.03729687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15405398
PAW double counting = 18912.84029353 -18768.37818591
entropy T*S EENTRO = 0.04945117
eigenvalues EBANDS = -2143.62721099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47332803 eV
energy without entropy = -383.52277921 energy(sigma->0) = -383.48981176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5464298E-02 (-0.1968035E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1504253 magnetization
Broyden mixing:
rms(total) = 0.60359E-02 rms(broyden)= 0.59866E-02
rms(prec ) = 0.80693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
4.6094 2.4244 2.4244 1.3834 1.2296 1.2296 0.9968 0.9968 0.8906 0.8906
0.6250 0.6250 0.6441 0.4716 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20133.38016585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16353468
PAW double counting = 18915.87660462 -18771.41505617
entropy T*S EENTRO = 0.04899014
eigenvalues EBANDS = -2141.29826681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47879233 eV
energy without entropy = -383.52778247 energy(sigma->0) = -383.49512238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1033585E-01 (-0.1293684E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1507458 magnetization
Broyden mixing:
rms(total) = 0.10393E-01 rms(broyden)= 0.10352E-01
rms(prec ) = 0.11897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
5.6579 2.6988 2.3263 1.5380 0.6249 0.6249 0.9805 0.9805 1.1236 1.1236
1.0224 1.0224 0.6894 0.6894 0.3006 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20137.05869211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16638518
PAW double counting = 18919.35716511 -18774.89422252
entropy T*S EENTRO = 0.04953953
eigenvalues EBANDS = -2137.63487042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48912819 eV
energy without entropy = -383.53866771 energy(sigma->0) = -383.50564136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3602457E-02 (-0.4144454E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1507223 magnetization
Broyden mixing:
rms(total) = 0.73212E-02 rms(broyden)= 0.73199E-02
rms(prec ) = 0.82864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
6.3075 2.7639 2.3992 1.6691 1.1695 1.1695 0.6255 0.6255 0.9217 0.9217
0.9573 0.9573 0.8205 0.8205 0.6327 0.3006 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20138.65638352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16886305
PAW double counting = 18916.81033341 -18772.34595950
entropy T*S EENTRO = 0.04937331
eigenvalues EBANDS = -2136.04452446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49273064 eV
energy without entropy = -383.54210395 energy(sigma->0) = -383.50918841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2313379E-02 (-0.1319724E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1504605 magnetization
Broyden mixing:
rms(total) = 0.37571E-02 rms(broyden)= 0.37486E-02
rms(prec ) = 0.43831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
6.7855 3.0206 2.3567 1.5668 1.5668 0.6253 0.6253 0.9528 0.9528 1.0455
1.0455 1.0957 0.9178 0.8410 0.8410 0.6684 0.3006 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20139.21761171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16891933
PAW double counting = 18918.00860082 -18773.54427518
entropy T*S EENTRO = 0.04932581
eigenvalues EBANDS = -2135.48557016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49504402 eV
energy without entropy = -383.54436983 energy(sigma->0) = -383.51148596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2783049E-02 (-0.1150661E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1502693 magnetization
Broyden mixing:
rms(total) = 0.19648E-02 rms(broyden)= 0.19582E-02
rms(prec ) = 0.23922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
7.2515 3.4355 2.2064 1.9327 1.9327 1.2873 0.6253 0.6253 0.9119 0.9119
1.0204 1.0204 0.9010 0.9010 0.8674 0.8674 0.6544 0.3006 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20139.65386850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16590517
PAW double counting = 18919.15414023 -18774.68999791
entropy T*S EENTRO = 0.04927795
eigenvalues EBANDS = -2135.04885106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49782707 eV
energy without entropy = -383.54710502 energy(sigma->0) = -383.51425305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2827420E-02 (-0.1631992E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1501927 magnetization
Broyden mixing:
rms(total) = 0.11006E-02 rms(broyden)= 0.10869E-02
rms(prec ) = 0.13309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
7.6699 3.8320 2.3980 2.3980 1.4910 1.4910 0.6253 0.6253 0.9255 0.9255
1.0567 1.0567 0.9962 0.9484 0.9484 0.8134 0.8134 0.6449 0.3006 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20139.88050538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16014232
PAW double counting = 18920.50887661 -18776.04466222
entropy T*S EENTRO = 0.04928501
eigenvalues EBANDS = -2134.81935788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50065449 eV
energy without entropy = -383.54993950 energy(sigma->0) = -383.51708283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9348016E-03 (-0.4237996E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1502068 magnetization
Broyden mixing:
rms(total) = 0.14181E-02 rms(broyden)= 0.14164E-02
rms(prec ) = 0.15901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
7.8354 4.2283 2.3551 2.3551 1.7041 1.7041 0.6253 0.6253 0.9304 0.9304
1.0184 1.0184 1.0610 1.0610 1.0126 0.8238 0.8238 0.8601 0.6503 0.3006
0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20139.98890494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15856346
PAW double counting = 18920.40783088 -18775.94343195
entropy T*S EENTRO = 0.04933376
eigenvalues EBANDS = -2134.71054755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50158929 eV
energy without entropy = -383.55092305 energy(sigma->0) = -383.51803388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5115188E-03 (-0.1196869E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1501942 magnetization
Broyden mixing:
rms(total) = 0.11445E-02 rms(broyden)= 0.11443E-02
rms(prec ) = 0.12758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6026
8.2994 4.8563 2.5928 2.5928 1.8532 1.4185 1.4185 0.6253 0.6253 0.9196
0.9196 1.0783 1.0783 1.1259 1.1259 0.8272 0.8272 0.8303 0.8303 0.6463
0.3006 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.02290319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15745819
PAW double counting = 18919.99554551 -18775.53129750
entropy T*S EENTRO = 0.04933471
eigenvalues EBANDS = -2134.67580558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50210081 eV
energy without entropy = -383.55143552 energy(sigma->0) = -383.51854572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3335735E-03 (-0.1953395E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1502397 magnetization
Broyden mixing:
rms(total) = 0.34352E-03 rms(broyden)= 0.33687E-03
rms(prec ) = 0.39538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
8.2784 4.9411 2.5720 2.5720 1.5445 1.5445 1.5047 0.6253 0.6253 0.9223
0.9223 1.0988 1.0988 1.1543 1.1543 0.3006 0.8367 0.8367 0.8257 0.8257
0.4663 0.6412 0.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.06482460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15711833
PAW double counting = 18919.85180657 -18775.38742876
entropy T*S EENTRO = 0.04930678
eigenvalues EBANDS = -2134.63397976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50243438 eV
energy without entropy = -383.55174116 energy(sigma->0) = -383.51886998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4687883E-04 (-0.1639857E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1502178 magnetization
Broyden mixing:
rms(total) = 0.25089E-03 rms(broyden)= 0.25057E-03
rms(prec ) = 0.30644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
8.4217 5.1586 2.7392 2.7392 1.7327 1.7327 1.4115 1.4115 0.6253 0.6253
0.9208 0.9208 1.1964 1.1964 1.0532 1.0532 0.8265 0.8265 0.9260 0.9260
0.3006 0.7868 0.6426 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.07145028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15728996
PAW double counting = 18920.08096644 -18775.61666452
entropy T*S EENTRO = 0.04930184
eigenvalues EBANDS = -2134.62749176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50248126 eV
energy without entropy = -383.55178310 energy(sigma->0) = -383.51891521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1338645E-03 (-0.4369788E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1502091 magnetization
Broyden mixing:
rms(total) = 0.29824E-03 rms(broyden)= 0.29717E-03
rms(prec ) = 0.34624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
8.5328 5.6859 3.1208 2.5259 1.6726 1.6726 1.6186 1.6186 1.2996 1.2996
0.6253 0.6253 0.9219 0.9219 0.3006 0.9819 0.9819 1.0042 1.0042 0.8200
0.8200 0.8387 0.4663 0.7461 0.6412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.08228959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15710113
PAW double counting = 18919.85401370 -18775.38975387
entropy T*S EENTRO = 0.04930885
eigenvalues EBANDS = -2134.61656241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50261513 eV
energy without entropy = -383.55192398 energy(sigma->0) = -383.51905141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4996045E-04 (-0.2234364E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1501953 magnetization
Broyden mixing:
rms(total) = 0.15925E-03 rms(broyden)= 0.15825E-03
rms(prec ) = 0.17878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
8.5347 5.7945 3.0557 2.4600 2.1324 2.1324 1.3271 1.3271 0.6253 0.6253
1.1252 1.1252 1.1357 1.1357 0.9208 0.9208 1.0858 1.0055 0.8261 0.8261
0.8376 0.8376 0.3006 0.4663 0.6636 0.6309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.09312560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15719277
PAW double counting = 18919.87494142 -18775.41070546
entropy T*S EENTRO = 0.04930114
eigenvalues EBANDS = -2134.60583641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50266509 eV
energy without entropy = -383.55196623 energy(sigma->0) = -383.51909880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1023901E-04 (-0.4352767E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1501976 magnetization
Broyden mixing:
rms(total) = 0.10631E-03 rms(broyden)= 0.10629E-03
rms(prec ) = 0.12404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
8.6516 5.8831 3.4095 2.4571 2.0223 2.0223 1.5628 1.5628 1.4476 1.4476
0.6253 0.6253 0.9220 0.9220 0.3006 1.0732 1.0732 1.0227 1.0227 0.9882
0.9882 0.8304 0.8304 0.8701 0.4663 0.6394 0.7105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.09472733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15718148
PAW double counting = 18919.92399879 -18775.45975950
entropy T*S EENTRO = 0.04930544
eigenvalues EBANDS = -2134.60424127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50267533 eV
energy without entropy = -383.55198077 energy(sigma->0) = -383.51911047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3020451E-04 (-0.1147966E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1502201 magnetization
Broyden mixing:
rms(total) = 0.11271E-03 rms(broyden)= 0.11257E-03
rms(prec ) = 0.12147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
8.7954 6.2558 3.8108 2.4986 2.4986 1.7526 1.7526 1.2836 1.2836 1.3374
1.3374 0.6253 0.6253 0.9219 0.9219 1.0941 1.0941 0.3006 1.0857 0.8324
0.8324 0.8988 0.8988 0.4663 0.8099 0.8099 0.6397 0.7105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.10347340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15715373
PAW double counting = 18919.79352447 -18775.32922743
entropy T*S EENTRO = 0.04930463
eigenvalues EBANDS = -2134.59555459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50270553 eV
energy without entropy = -383.55201016 energy(sigma->0) = -383.51914041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6559054E-05 (-0.3554984E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1502201 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.28386146
-Hartree energ DENC = -20140.10519643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15716474
PAW double counting = 18919.78738028 -18775.32310756
entropy T*S EENTRO = 0.04930782
eigenvalues EBANDS = -2134.59382798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50271209 eV
energy without entropy = -383.55201991 energy(sigma->0) = -383.51914803
--------------------------------------------------------------------------------------------------------
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 -57.5810 2 -57.4181 3 -57.9800 4 -57.6576 5 -57.5934
6 -58.0380 7 -93.0694 8 -93.5277 9 -93.0558 10 -92.7990
11 -92.7804 12 -93.2085 13 -93.5853 14 -93.1361 15 -92.8340
16 -92.8117 17 -79.3847 18 -79.7434 19 -80.4399 20 -80.2324
21 -79.5218 22 -79.8216 23 -80.4916 24 -80.2934 25 -72.0052
26 -72.2268 27 -72.2743 28 -71.9349 29 -72.1670 30 -72.3669
31 -41.7134 32 -41.6158 33 -43.4370 34 -41.2048 35 -41.1552
36 -41.2679 37 -41.7929 38 -41.8202 39 -41.7483 40 -44.7820
41 -44.7472 42 -39.7316 43 -39.6969 44 -39.6858 45 -39.7688
46 -39.6997 47 -39.7709 48 -42.8895 49 -42.9444 50 -43.0063
51 -42.9432 52 -41.7562 53 -41.6904 54 -43.5655 55 -41.3839
56 -41.3076 57 -41.4441 58 -41.8566 59 -41.8849 60 -41.8176
61 -44.7855 62 -44.7086 63 -39.9178 64 -39.8336 65 -39.8246
66 -39.8682 67 -39.7619 68 -39.8453 69 -42.9468 70 -42.9185
71 -43.0474 72 -43.1224
E-fermi : -5.2048 XC(G=0): -1.0399 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0486 2.00000
2 -25.0122 2.00000
3 -24.4906 2.00000
4 -24.4715 2.00000
5 -24.1684 2.00000
6 -24.0894 2.00000
7 -23.6593 2.00000
8 -23.5609 2.00000
9 -20.5414 2.00000
10 -20.5333 2.00000
11 -20.3549 2.00000
12 -20.3296 2.00000
13 -19.5923 2.00000
14 -19.5306 2.00000
15 -17.3060 2.00000
16 -17.2441 2.00000
17 -16.8069 2.00000
18 -16.7101 2.00000
19 -16.3996 2.00000
20 -16.2750 2.00000
21 -13.7102 2.00000
22 -13.6041 2.00000
23 -13.3661 2.00000
24 -13.2592 2.00000
25 -12.8234 2.00000
26 -12.7638 2.00000
27 -12.5405 2.00000
28 -12.5154 2.00000
29 -12.2828 2.00000
30 -12.1697 2.00000
31 -11.7274 2.00000
32 -11.6431 2.00000
33 -11.4893 2.00000
34 -11.3584 2.00000
35 -11.3218 2.00000
36 -11.2936 2.00000
37 -10.5595 2.00000
38 -10.5315 2.00000
39 -10.2598 2.00000
40 -10.1904 2.00000
41 -10.0116 2.00000
42 -9.9428 2.00000
43 -9.8615 2.00000
44 -9.8027 2.00000
45 -9.6623 2.00000
46 -9.6358 2.00000
47 -9.5677 2.00000
48 -9.5179 2.00000
49 -9.4695 2.00000
50 -9.3825 2.00000
51 -9.2712 2.00000
52 -9.1636 2.00000
53 -9.1547 2.00000
54 -9.0930 2.00000
55 -9.0757 2.00000
56 -8.9509 2.00000
57 -8.7998 2.00000
58 -8.7288 2.00000
59 -8.6486 2.00000
60 -8.6268 2.00000
61 -8.4898 2.00000
62 -8.4645 2.00000
63 -8.2460 2.00000
64 -8.2036 2.00000
65 -8.0823 2.00000
66 -8.0750 2.00000
67 -7.9301 2.00000
68 -7.9283 2.00000
69 -7.8291 2.00000
70 -7.8078 2.00000
71 -7.5556 2.00000
72 -7.4653 2.00000
73 -7.4569 2.00000
74 -7.3509 2.00000
75 -7.2096 2.00000
76 -7.1032 2.00000
77 -7.0549 2.00000
78 -7.0299 2.00000
79 -6.8872 2.00000
80 -6.8486 2.00000
81 -6.7803 2.00000
82 -6.7357 2.00000
83 -6.7112 2.00000
84 -6.5851 2.00000
85 -6.1078 2.00000
86 -6.0491 2.00000
87 -5.9745 2.00000
88 -5.9071 2.00001
89 -5.4081 2.05356
90 -5.4060 2.05151
91 -5.3632 1.97606
92 -5.3445 1.91886
93 -0.8426 -0.00000
94 -0.7614 -0.00000
95 -0.3767 -0.00000
96 -0.3494 -0.00000
97 -0.2073 -0.00000
98 -0.1217 -0.00000
99 -0.0630 -0.00000
100 -0.0381 -0.00000
101 0.1440 0.00000
102 0.2379 0.00000
103 0.2845 0.00000
104 0.3341 0.00000
105 0.3744 0.00000
106 0.4031 0.00000
107 0.5116 0.00000
108 0.5211 0.00000
109 0.5431 0.00000
110 0.6000 0.00000
111 0.6359 0.00000
112 0.6550 0.00000
113 0.6715 0.00000
114 0.6951 0.00000
115 0.7466 0.00000
116 0.7563 0.00000
117 0.8018 0.00000
118 0.8128 0.00000
119 0.8280 0.00000
120 0.8395 0.00000
121 0.9008 0.00000
122 0.9149 0.00000
123 0.9230 0.00000
124 1.0324 0.00000
125 1.0448 0.00000
126 1.0795 0.00000
127 1.0918 0.00000
128 1.1136 0.00000
129 1.1401 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.103 0.204 -0.043 0.015 0.032 -0.007
-3.077 1.332 -0.078 -0.160 0.039 -0.008 -0.018 0.004
0.103 -0.078 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.204 -0.160 -0.001 1.587 0.000 -0.003 0.131 -0.002
-0.043 0.039 -0.005 0.000 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5053.20441 3572.54518 5158.52159 602.85481 -446.77941 1353.39430
Hartree 7055.16072 5696.06465 7388.88100 502.59454 -374.08862 1313.69031
E(xc) -723.84670 -724.02853 -723.85514 0.27588 -0.29692 -0.12152
Local -14101.37661-11255.76330-14514.67292 -1098.00351 798.54606 -2669.52296
n-local -65.59357 -63.06351 -64.95720 0.06915 -0.30243 -1.38759
augment 11.05525 10.16387 10.10598 -0.29705 1.48415 -0.02279
Kinetic 2747.32803 2740.40010 2721.90150 -7.32169 20.90537 4.07744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3057226 -10.9188024 -11.3124477 0.1721361 -0.5317951 0.1071903
in kB -2.0126414 -1.9437620 -2.0138386 0.0306436 -0.0946700 0.0190820
external PRESSURE = -1.9900806 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
-----------------------------------------------------------------------------------------------
0.913E+02 -.322E+02 -.106E+03 -.901E+02 0.308E+02 0.103E+03 -.115E+01 0.137E+01 0.324E+01 0.235E-03 -.543E-04 0.151E-03
0.528E+02 0.182E+03 0.255E+02 -.525E+02 -.179E+03 -.251E+02 -.298E+00 -.316E+01 -.321E+00 0.278E-03 0.691E-04 0.102E-03
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.242E+02 -.170E+01 -.252E+01 -.261E+00 0.144E-03 0.261E-04 0.422E-04
-.121E+03 -.290E+02 -.105E+03 0.119E+03 0.292E+02 0.102E+03 0.274E+01 -.121E+00 0.258E+01 -.128E-03 0.192E-03 -.143E-04
0.864E+02 -.524E+02 -.860E+02 -.835E+02 0.518E+02 0.848E+02 -.293E+01 0.593E+00 0.116E+01 -.580E-03 0.274E-03 -.133E-03
0.573E+02 -.146E+03 -.604E+02 -.552E+02 0.144E+03 0.590E+02 -.214E+01 0.162E+01 0.137E+01 -.176E-03 -.133E-03 0.823E-04
0.782E+02 0.532E+02 -.322E+01 -.805E+02 -.551E+02 0.159E+01 0.224E+01 0.190E+01 0.164E+01 0.229E-03 -.100E-03 0.783E-04
0.112E+03 0.220E+02 -.197E+02 -.112E+03 -.250E+02 0.215E+02 0.162E+00 0.304E+01 -.175E+01 0.113E-03 -.354E-04 0.121E-03
-.309E+02 -.160E+03 0.257E+02 0.325E+02 0.163E+03 -.269E+02 -.163E+01 -.223E+01 0.109E+01 0.909E-03 -.458E-03 0.390E-03
-.605E+02 0.936E+02 0.727E+02 0.621E+02 -.947E+02 -.738E+02 -.151E+01 0.104E+01 0.106E+01 -.615E-03 0.684E-03 0.258E-03
0.888E+01 0.161E+03 -.746E+02 -.910E+01 -.163E+03 0.759E+02 0.212E+00 0.203E+01 -.116E+01 0.101E-03 0.780E-03 -.255E-03
-.221E+02 -.483E+02 -.485E+02 0.206E+02 0.511E+02 0.488E+02 0.151E+01 -.280E+01 -.186E+00 -.491E-03 0.692E-03 -.349E-03
-.335E+02 -.866E+02 -.556E+02 0.315E+02 0.861E+02 0.581E+02 0.194E+01 0.366E+00 -.258E+01 -.917E-06 0.514E-04 0.319E-05
-.201E+03 0.101E+03 0.491E+02 0.203E+03 -.103E+03 -.507E+02 -.199E+01 0.215E+01 0.159E+01 0.649E-03 0.321E-03 -.258E-03
0.590E+02 0.936E+02 0.855E+02 -.609E+02 -.941E+02 -.872E+02 0.175E+01 0.463E+00 0.195E+01 -.121E-02 0.608E-03 -.224E-03
0.823E+02 0.109E+03 -.970E+02 -.836E+02 -.109E+03 0.989E+02 0.149E+01 0.263E+00 -.191E+01 -.572E-03 0.105E-03 0.668E-03
-.919E+02 -.580E+02 0.262E+03 0.127E+03 0.532E+02 -.274E+03 -.353E+02 0.481E+01 0.113E+02 0.380E-03 -.136E-03 0.196E-03
0.638E+02 -.541E+02 -.982E+02 -.705E+02 0.508E+02 0.115E+03 0.663E+01 0.329E+01 -.168E+02 0.979E-03 -.181E-03 0.355E-03
0.593E+02 -.110E+03 0.243E+03 -.255E+02 0.100E+03 -.242E+03 -.338E+02 0.965E+01 -.948E+00 0.218E-03 -.137E-03 0.549E-05
0.225E+03 -.229E+03 -.560E+02 -.208E+03 0.262E+03 0.490E+02 -.165E+02 -.336E+02 0.690E+01 0.222E-03 -.135E-03 0.180E-03
-.189E+02 0.259E+02 0.287E+03 0.374E+01 -.548E+02 -.305E+03 0.151E+02 0.289E+02 0.182E+02 -.489E-03 0.241E-03 -.386E-03
-.196E+03 0.443E+02 -.861E+02 0.202E+03 -.421E+02 0.101E+03 -.612E+01 -.212E+01 -.149E+02 -.327E-04 0.889E-03 -.295E-03
-.873E+02 -.110E+03 0.250E+03 0.792E+02 0.760E+02 -.255E+03 0.804E+01 0.337E+02 0.568E+01 -.154E-03 -.749E-04 -.156E-03
-.301E+03 -.175E+03 -.278E+02 0.326E+03 0.163E+03 0.334E+01 -.260E+02 0.124E+02 0.245E+02 -.700E-04 -.205E-03 -.120E-03
-.188E+02 0.449E+02 -.821E+01 0.189E+02 -.462E+02 0.887E+01 -.138E+00 0.130E+01 -.653E+00 0.386E-03 0.353E-03 0.291E-03
0.907E+02 0.425E+02 -.200E+03 -.895E+02 -.582E+02 0.204E+03 -.128E+01 0.158E+02 -.363E+01 0.226E-03 0.256E-04 -.350E-03
-.132E+02 -.119E+03 0.593E+02 -.290E+00 0.118E+03 -.633E+02 0.133E+02 0.312E+00 0.441E+01 -.117E-02 -.716E-04 -.170E-03
-.293E+02 0.122E+03 0.903E+00 0.283E+02 -.123E+03 -.605E+00 0.101E+01 0.444E+00 -.325E+00 -.459E-03 0.666E-03 0.184E-03
-.587E+02 0.770E+02 -.208E+03 0.451E+02 -.826E+02 0.215E+03 0.135E+02 0.544E+01 -.653E+01 0.177E-04 0.243E-03 0.441E-03
-.681E+02 0.179E+03 0.979E+02 0.547E+02 -.179E+03 -.103E+03 0.135E+02 0.549E+00 0.516E+01 0.108E-03 -.354E-04 -.528E-04
0.427E+02 0.271E+02 -.721E+02 -.443E+02 -.298E+02 0.764E+02 0.166E+01 0.266E+01 -.425E+01 0.490E-04 -.533E-05 0.520E-04
0.714E+01 -.741E+02 -.420E+02 -.600E+01 0.790E+02 0.438E+02 -.115E+01 -.487E+01 -.174E+01 0.542E-04 -.163E-04 0.451E-04
0.433E+02 -.497E+02 0.762E+02 -.493E+02 0.533E+02 -.801E+02 0.603E+01 -.366E+01 0.386E+01 0.470E-04 -.117E-04 -.461E-05
0.255E+02 0.631E+02 -.496E+02 -.262E+02 -.653E+02 0.543E+02 0.730E+00 0.232E+01 -.479E+01 0.743E-04 0.317E-04 0.147E-04
-.373E+02 0.602E+02 0.332E+02 0.419E+02 -.621E+02 -.351E+02 -.462E+01 0.193E+01 0.194E+01 0.501E-04 0.311E-04 0.383E-04
0.484E+02 0.581E+02 0.409E+02 -.523E+02 -.598E+02 -.442E+02 0.386E+01 0.169E+01 0.327E+01 0.709E-04 0.845E-05 0.175E-04
0.708E+02 0.137E+02 0.470E+02 -.747E+02 -.131E+02 -.507E+02 0.387E+01 -.609E+00 0.369E+01 0.254E-04 0.695E-05 -.638E-05
0.559E+02 0.401E+02 -.476E+02 -.582E+02 -.418E+02 0.521E+02 0.231E+01 0.174E+01 -.451E+01 0.287E-04 0.105E-04 0.331E-04
0.242E+01 0.680E+02 0.274E+02 0.781E+00 -.720E+02 -.292E+02 -.320E+01 0.398E+01 0.174E+01 0.440E-04 0.521E-05 0.158E-05
0.637E+02 -.619E+02 0.918E+02 -.684E+02 0.662E+02 -.975E+02 0.463E+01 -.418E+01 0.556E+01 0.332E-05 0.560E-05 -.501E-04
0.113E+03 0.154E+01 -.436E+02 -.121E+03 -.363E+01 0.469E+02 0.756E+01 0.203E+01 -.326E+01 0.421E-04 -.994E-05 0.307E-04
-.140E+02 -.349E+02 0.478E+02 0.150E+02 0.358E+02 -.506E+02 -.102E+01 -.905E+00 0.282E+01 0.109E-03 -.855E-04 0.143E-03
0.680E+01 -.624E+02 -.269E+02 -.691E+01 0.648E+02 0.287E+02 0.896E-01 -.243E+01 -.187E+01 0.111E-03 -.160E-03 0.231E-05
-.166E+02 0.413E+02 -.819E+01 0.181E+02 -.434E+02 0.974E+01 -.146E+01 0.217E+01 -.156E+01 -.256E-03 0.208E-03 -.780E-04
-.879E+01 0.224E+02 0.552E+02 0.889E+01 -.232E+02 -.583E+02 -.104E+00 0.730E+00 0.300E+01 -.862E-04 0.137E-03 0.195E-03
0.244E+02 0.596E+02 -.120E+01 -.262E+02 -.616E+02 -.421E-01 0.192E+01 0.204E+01 0.125E+01 0.870E-04 0.166E-03 0.321E-04
-.185E+02 0.435E+02 -.307E+02 0.209E+02 -.449E+02 0.319E+02 -.244E+01 0.147E+01 -.122E+01 -.118E-03 0.185E-03 -.111E-03
0.849E+02 -.185E+02 -.250E+02 -.915E+02 0.206E+02 0.238E+02 0.668E+01 -.217E+01 0.119E+01 0.224E-03 -.411E-04 -.163E-04
-.185E+02 -.446E+02 -.776E+02 0.219E+02 0.490E+02 0.824E+02 -.327E+01 -.436E+01 -.470E+01 -.536E-04 -.936E-04 -.198E-03
-.450E+02 -.392E+02 0.675E+02 0.500E+02 0.415E+02 -.728E+02 -.483E+01 -.227E+01 0.506E+01 -.361E-03 -.126E-03 0.227E-03
-.543E+01 -.542E+02 -.590E+02 0.653E+01 0.573E+02 0.651E+02 -.116E+01 -.323E+01 -.621E+01 -.206E-03 -.197E-03 -.326E-03
-.199E+02 -.102E+02 -.854E+02 0.194E+02 0.103E+02 0.906E+02 0.488E+00 -.105E+00 -.522E+01 -.404E-04 0.486E-04 0.413E-04
-.927E+02 0.158E+02 -.730E+01 0.977E+02 -.176E+02 0.640E+01 -.492E+01 0.177E+01 0.906E+00 0.310E-05 0.436E-04 -.150E-04
-.345E+02 -.622E+02 0.747E+02 0.375E+02 0.691E+02 -.777E+02 -.298E+01 -.685E+01 0.299E+01 -.103E-03 -.824E-04 -.178E-04
0.168E+02 -.400E+01 -.798E+02 -.169E+02 0.307E+01 0.851E+02 0.125E+00 0.923E+00 -.530E+01 -.123E-03 0.833E-04 -.292E-04
0.460E+02 0.257E+02 0.713E+01 -.492E+02 -.293E+02 -.943E+01 0.323E+01 0.365E+01 0.230E+01 -.185E-03 0.115E-03 -.575E-04
0.425E+02 -.630E+02 -.858E+01 -.446E+02 0.677E+02 0.774E+01 0.218E+01 -.476E+01 0.840E+00 -.112E-03 -.365E-04 -.240E-04
0.119E+02 -.815E+02 0.140E+02 -.120E+02 0.866E+02 -.162E+02 0.181E+00 -.499E+01 0.212E+01 -.370E-04 -.561E-04 0.199E-04
0.436E+01 -.347E+02 -.734E+02 -.406E+01 0.353E+02 0.787E+02 -.290E+00 -.537E+00 -.533E+01 -.414E-04 -.259E-04 0.393E-04
0.627E+02 -.136E+02 -.732E+00 -.676E+02 0.113E+02 -.323E+00 0.478E+01 0.232E+01 0.102E+01 -.534E-04 -.333E-04 0.114E-04
-.323E+02 -.889E+02 0.865E+02 0.341E+02 0.951E+02 -.914E+02 -.177E+01 -.631E+01 0.500E+01 -.163E-04 -.136E-04 -.494E-04
-.366E+02 -.880E+02 -.731E+02 0.369E+02 0.937E+02 0.789E+02 -.362E+00 -.581E+01 -.583E+01 -.155E-04 -.115E-03 -.712E-04
-.453E+02 0.150E+02 0.509E+02 0.461E+02 -.151E+02 -.539E+02 -.717E+00 0.170E+00 0.299E+01 0.974E-04 0.141E-03 -.109E-03
-.699E+02 0.258E+02 -.192E+02 0.723E+02 -.266E+02 0.209E+02 -.241E+01 0.871E+00 -.170E+01 0.149E-03 0.393E-04 0.259E-04
0.384E+02 0.420E+02 -.569E+00 -.409E+02 -.432E+02 0.153E+01 0.261E+01 0.130E+01 -.980E+00 -.324E-03 0.160E-04 0.204E-04
0.811E+01 0.224E+00 0.514E+02 -.866E+01 0.164E+01 -.539E+02 0.552E+00 -.180E+01 0.251E+01 -.205E-03 0.210E-03 -.153E-03
0.397E+02 -.304E+01 -.262E+02 -.421E+02 0.501E+01 0.264E+02 0.235E+01 -.198E+01 -.212E+00 -.215E-03 0.109E-03 0.427E-04
0.187E+02 0.566E+02 -.243E+02 -.198E+02 -.595E+02 0.246E+02 0.105E+01 0.289E+01 -.371E+00 -.135E-03 -.475E-04 0.844E-04
-.269E+02 -.586E+02 -.534E+02 0.282E+02 0.657E+02 0.550E+02 -.132E+01 -.697E+01 -.153E+01 -.167E-04 0.814E-04 0.804E-04
-.752E+02 0.562E+02 -.446E+02 0.809E+02 -.603E+02 0.461E+02 -.571E+01 0.407E+01 -.148E+01 0.291E-04 0.117E-04 0.722E-04
-.685E+02 0.118E+02 0.655E+02 0.734E+02 -.103E+02 -.702E+02 -.504E+01 -.147E+01 0.485E+01 0.422E-03 0.126E-03 -.406E-03
-.335E+02 0.841E+02 -.318E+02 0.354E+02 -.898E+02 0.361E+02 -.190E+01 0.559E+01 -.421E+01 0.153E-03 -.455E-03 0.322E-03
-----------------------------------------------------------------------------------------------
0.429E+02 -.611E+02 -.326E+02 -.469E-12 -.711E-13 -.242E-12 -.429E+02 0.610E+02 0.325E+02 -.178E-02 0.467E-02 0.653E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08450 10.58535 4.57396 0.050517 -0.024236 -0.061094
7.62574 7.96819 3.85733 0.039616 -0.114574 -0.011809
3.72110 9.16250 3.10560 0.010831 -0.030889 -0.004441
19.73245 12.75064 7.60605 -0.027664 0.082617 0.057954
16.82928 11.57429 7.63838 -0.001746 0.025196 -0.065243
18.22727 15.48817 7.59155 0.024375 -0.082563 -0.014482
7.69600 9.82982 3.94779 -0.073342 -0.038936 0.011430
4.67801 10.74703 3.36555 0.017241 0.121738 0.050948
10.44357 10.81901 5.09832 0.028844 0.274367 -0.087345
13.11894 9.53529 5.11732 0.090594 -0.059388 -0.009878
10.87520 8.48925 6.95969 -0.007371 -0.178274 0.128132
18.55123 11.46224 6.90236 -0.034712 -0.014972 0.054263
19.66143 14.48352 6.92447 0.005394 -0.072036 -0.052028
19.46432 8.41603 6.84843 -0.022919 -0.109261 0.030927
17.50652 6.39127 5.77380 -0.122767 0.062651 0.214374
17.35057 7.27700 8.70360 0.138736 0.068508 -0.002254
8.05862 10.46333 2.46708 0.040565 0.046509 -0.058202
8.90944 10.23102 4.99471 -0.073983 -0.015533 0.045230
5.40098 11.26094 1.94242 0.007575 -0.023590 0.101737
3.62388 11.96722 3.80555 0.301179 0.023233 -0.171474
18.48145 11.61805 5.25747 -0.033531 0.002434 -0.020045
19.16362 9.97431 7.27284 -0.049465 0.065971 0.002177
19.58830 14.24160 5.26609 -0.072499 0.102280 -0.002009
21.07509 15.33512 7.15780 0.029007 0.076679 0.112101
11.49071 9.58039 5.73331 0.032124 -0.059036 0.004393
9.98657 9.22695 8.24359 -0.131564 0.031141 -0.076351
13.79778 11.11904 5.21024 -0.106115 0.060708 0.368257
18.09787 7.37305 7.10833 -0.038152 -0.030766 -0.025388
18.40020 7.66856 10.01417 -0.069669 -0.153564 -0.078984
18.54076 5.13275 5.21342 0.129778 0.041507 -0.209699
5.72987 10.02334 5.45302 0.002546 -0.022094 0.056041
6.32266 11.60432 4.92604 -0.005080 0.017659 0.004968
7.30748 10.90448 2.01794 -0.005637 -0.036799 0.015030
7.46780 7.50204 4.84249 -0.003775 0.042411 -0.012286
8.57691 7.57869 3.45744 -0.056133 0.026142 0.009606
6.82158 7.63056 3.18485 0.012362 0.001748 0.004661
2.92997 9.29796 2.35367 -0.033992 -0.007658 -0.021359
3.24904 8.81775 4.03857 -0.008481 -0.006609 0.008592
4.38204 8.35652 2.75271 -0.001171 0.001351 0.001992
4.84419 11.73915 1.31034 -0.047809 0.042830 -0.064788
2.77141 11.70830 4.17251 -0.263137 -0.067737 0.103849
10.94400 11.23890 3.75583 0.002163 -0.035838 0.042365
10.39307 12.00139 6.01366 -0.015007 -0.060226 -0.022322
13.83041 8.46829 5.89303 -0.020577 0.044065 0.000705
13.17471 9.19159 3.66718 -0.003598 0.000049 -0.045998
9.93496 7.50290 6.34748 0.027283 0.036850 0.007860
12.06013 7.79475 7.54894 -0.063023 0.053530 -0.026744
9.03528 9.55081 8.06592 0.090165 -0.053420 0.010380
10.45068 9.85380 8.89571 0.047681 0.025105 0.038586
14.47030 11.42471 4.51988 0.180598 0.052877 -0.217285
13.97404 11.57543 6.10705 -0.053065 -0.105817 -0.135645
19.62134 12.78230 8.70481 0.005654 0.007346 -0.035573
20.75526 12.38678 7.40769 0.031090 -0.044256 0.001560
18.85006 12.46042 4.91818 0.018004 -0.001333 0.015913
16.81565 11.39011 8.72281 0.048756 -0.008360 0.009101
16.16991 10.82841 7.16532 0.048052 0.008113 0.002961
16.38579 12.56826 7.46101 0.037445 -0.027106 -0.002747
18.20145 16.49616 7.15872 -0.006254 0.100616 -0.051902
18.30236 15.59404 8.68443 0.012522 0.009367 0.040905
17.26184 15.00739 7.38036 -0.026795 -0.025853 -0.030999
19.79717 15.00147 4.69636 -0.012412 -0.079491 0.052970
21.08877 16.01377 7.85246 -0.006032 -0.077642 -0.064912
19.80656 8.31124 5.39776 0.018652 0.018976 -0.017035
20.63651 7.99306 7.67175 -0.026634 0.018944 -0.016921
16.24523 5.76130 6.27303 0.058214 0.032080 -0.022358
17.26080 7.24585 4.58446 0.003108 0.057263 -0.058151
16.21852 8.24405 8.80312 -0.023996 0.000067 -0.006642
16.86259 5.87963 8.87024 -0.004977 -0.034612 0.013593
18.59471 8.64314 10.21592 0.023819 0.128205 0.039766
19.21819 7.09631 10.21159 -0.012328 0.006837 -0.006788
19.26958 5.34596 4.53308 -0.069663 -0.032791 0.065474
18.81612 4.35883 5.80849 0.020586 -0.082711 0.082377
-----------------------------------------------------------------------------------
total drift: 0.010470 -0.039386 -0.027068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5027120908 eV
energy without entropy= -383.5520199067 energy(sigma->0) = -383.51914803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.492 0.013 2.176
5 0.672 1.501 0.017 2.190
6 0.672 1.506 0.017 2.195
7 0.667 0.961 0.335 1.963
8 0.672 0.957 0.316 1.946
9 0.677 0.964 0.270 1.910
10 0.678 0.985 0.240 1.903
11 0.679 0.980 0.235 1.895
12 0.665 0.957 0.333 1.955
13 0.672 0.957 0.317 1.946
14 0.673 0.965 0.274 1.913
15 0.678 0.982 0.236 1.897
16 0.680 0.978 0.235 1.892
17 1.243 2.952 0.010 4.205
18 1.235 2.974 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.946 0.011 4.201
21 1.243 2.950 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.950 0.010 4.202
24 1.245 2.943 0.010 4.198
25 0.974 2.200 0.006 3.180
26 0.965 2.231 0.014 3.210
27 0.963 2.238 0.014 3.215
28 0.975 2.191 0.006 3.172
29 0.962 2.239 0.014 3.215
30 0.964 2.236 0.014 3.214
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.157 0.006 0.000 0.163
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 707.493
User time (sec): 618.437
System time (sec): 89.056
Elapsed time (sec): 709.348
Maximum memory used (kb): 1306004.
Average memory used (kb): N/A
Minor page faults: 403392
Major page faults: 0
Voluntary context switches: 13006