iterations/neb0_image01_iter28_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 04:02:06
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 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.301 0.479 0.539- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202546730 0.529203410 0.305623630
0.254458140 0.398958320 0.256860690
0.124257460 0.457977820 0.206920160
0.657682270 0.636715150 0.507015720
0.561065720 0.578911930 0.508259350
0.607724730 0.773791760 0.506855440
0.256437650 0.492132760 0.263768410
0.155831500 0.537652990 0.224666520
0.347919680 0.541355530 0.339876400
0.437112850 0.476930120 0.340737030
0.362287620 0.424282800 0.464329220
0.618209530 0.572820510 0.459187010
0.655322490 0.723351180 0.462096140
0.648551110 0.420228380 0.455590710
0.583596200 0.318859030 0.385118890
0.578502740 0.364616690 0.580126570
0.269007480 0.525213890 0.165930090
0.296463710 0.512334820 0.334660080
0.180294440 0.563393430 0.130303230
0.120511120 0.598788640 0.251762690
0.615971020 0.581055240 0.349520720
0.638002950 0.498100410 0.483521790
0.651257890 0.712459870 0.351607830
0.702890730 0.764838650 0.477748810
0.382687180 0.478522980 0.381624780
0.333108100 0.462042060 0.549709950
0.459134480 0.556643880 0.346964820
0.603174490 0.368058210 0.473638500
0.613663900 0.383416110 0.667098960
0.618606460 0.256134230 0.347783420
0.190882800 0.500608700 0.364069960
0.210372430 0.580061620 0.329727800
0.243509080 0.545444110 0.135201600
0.249300340 0.375949720 0.322696650
0.286183890 0.379934620 0.230096630
0.227675740 0.381923250 0.212141590
0.097742840 0.464208450 0.156862920
0.108710110 0.440279190 0.269115870
0.146640530 0.418132510 0.183312640
0.161806160 0.586626750 0.087201670
0.092100280 0.586379150 0.277712630
0.364331740 0.561441050 0.249999590
0.346754500 0.600247640 0.400960240
0.461082560 0.424396300 0.393243680
0.439185330 0.459586070 0.243919290
0.330822520 0.375146900 0.423992050
0.401756220 0.390017880 0.503561040
0.301491680 0.478501300 0.538710010
0.349088860 0.492503090 0.593680190
0.481962590 0.571571630 0.300852100
0.464973680 0.578832330 0.406870640
0.653589950 0.638230170 0.580110280
0.691759050 0.617999060 0.494505310
0.628222380 0.623421780 0.327611580
0.561152230 0.569026330 0.580424620
0.538983230 0.541955210 0.476495810
0.546600280 0.628852420 0.497350870
0.606975820 0.824214940 0.477490560
0.609811850 0.779300300 0.579797660
0.575648450 0.749636350 0.491741690
0.659121980 0.749948520 0.313679620
0.703265140 0.799762310 0.522515740
0.660049910 0.415141660 0.358841190
0.687713720 0.399773970 0.510386330
0.541811780 0.286866870 0.417963890
0.575439780 0.361664130 0.305503120
0.541250290 0.413923150 0.586339040
0.561355760 0.295159520 0.591754940
0.620249710 0.432036610 0.681897660
0.640712130 0.354384910 0.680203210
0.643187160 0.267162420 0.303445070
0.628122990 0.218259300 0.388913590
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)
0.20254673 0.52920341 0.30562363
0.25445814 0.39895832 0.25686069
0.12425746 0.45797782 0.20692016
0.65768227 0.63671515 0.50701572
0.56106572 0.57891193 0.50825935
0.60772473 0.77379176 0.50685544
0.25643765 0.49213276 0.26376841
0.15583150 0.53765299 0.22466652
0.34791968 0.54135553 0.33987640
0.43711285 0.47693012 0.34073703
0.36228762 0.42428280 0.46432922
0.61820953 0.57282051 0.45918701
0.65532249 0.72335118 0.46209614
0.64855111 0.42022838 0.45559071
0.58359620 0.31885903 0.38511889
0.57850274 0.36461669 0.58012657
0.26900748 0.52521389 0.16593009
0.29646371 0.51233482 0.33466008
0.18029444 0.56339343 0.13030323
0.12051112 0.59878864 0.25176269
0.61597102 0.58105524 0.34952072
0.63800295 0.49810041 0.48352179
0.65125789 0.71245987 0.35160783
0.70289073 0.76483865 0.47774881
0.38268718 0.47852298 0.38162478
0.33310810 0.46204206 0.54970995
0.45913448 0.55664388 0.34696482
0.60317449 0.36805821 0.47363850
0.61366390 0.38341611 0.66709896
0.61860646 0.25613423 0.34778342
0.19088280 0.50060870 0.36406996
0.21037243 0.58006162 0.32972780
0.24350908 0.54544411 0.13520160
0.24930034 0.37594972 0.32269665
0.28618389 0.37993462 0.23009663
0.22767574 0.38192325 0.21214159
0.09774284 0.46420845 0.15686292
0.10871011 0.44027919 0.26911587
0.14664053 0.41813251 0.18331264
0.16180616 0.58662675 0.08720167
0.09210028 0.58637915 0.27771263
0.36433174 0.56144105 0.24999959
0.34675450 0.60024764 0.40096024
0.46108256 0.42439630 0.39324368
0.43918533 0.45958607 0.24391929
0.33082252 0.37514690 0.42399205
0.40175622 0.39001788 0.50356104
0.30149168 0.47850130 0.53871001
0.34908886 0.49250309 0.59368019
0.48196259 0.57157163 0.30085210
0.46497368 0.57883233 0.40687064
0.65358995 0.63823017 0.58011028
0.69175905 0.61799906 0.49450531
0.62822238 0.62342178 0.32761158
0.56115223 0.56902633 0.58042462
0.53898323 0.54195521 0.47649581
0.54660028 0.62885242 0.49735087
0.60697582 0.82421494 0.47749056
0.60981185 0.77930030 0.57979766
0.57564845 0.74963635 0.49174169
0.65912198 0.74994852 0.31367962
0.70326514 0.79976231 0.52251574
0.66004991 0.41514166 0.35884119
0.68771372 0.39977397 0.51038633
0.54181178 0.28686687 0.41796389
0.57543978 0.36166413 0.30550312
0.54125029 0.41392315 0.58633904
0.56135576 0.29515952 0.59175494
0.62024971 0.43203661 0.68189766
0.64071213 0.35438491 0.68020321
0.64318716 0.26716242 0.30344507
0.62812299 0.21825930 0.38891359
position of ions in cartesian coordinates (Angst):
6.07640190 10.58406820 4.58435445
7.63374420 7.97916640 3.85291035
3.72772380 9.15955640 3.10380240
19.73046810 12.73430300 7.60523580
16.83197160 11.57823860 7.62389025
18.23174190 15.47583520 7.60283160
7.69312950 9.84265520 3.95652615
4.67494500 10.75305980 3.36999780
10.43759040 10.82711060 5.09814600
13.11338550 9.53860240 5.11105545
10.86862860 8.48565600 6.96493830
18.54628590 11.45641020 6.88780515
19.65967470 14.46702360 6.93144210
19.45653330 8.40456760 6.83386065
17.50788600 6.37718060 5.77678335
17.35508220 7.29233380 8.70189855
8.07022440 10.50427780 2.48895135
8.89391130 10.24669640 5.01990120
5.40883320 11.26786860 1.95454845
3.61533360 11.97577280 3.77644035
18.47913060 11.62110480 5.24281080
19.14008850 9.96200820 7.25282685
19.53773670 14.24919740 5.27411745
21.08672190 15.29677300 7.16623215
11.48061540 9.57045960 5.72437170
9.99324300 9.24084120 8.24564925
13.77403440 11.13287760 5.20447230
18.09523470 7.36116420 7.10457750
18.40991700 7.66832220 10.00648440
18.55819380 5.12268460 5.21675130
5.72648400 10.01217400 5.46104940
6.31117290 11.60123240 4.94591700
7.30527240 10.90888220 2.02802400
7.47901020 7.51899440 4.84044975
8.58551670 7.59869240 3.45144945
6.83027220 7.63846500 3.18212385
2.93228520 9.28416900 2.35294380
3.26130330 8.80558380 4.03673805
4.39921590 8.36265020 2.74968960
4.85418480 11.73253500 1.30802505
2.76300840 11.72758300 4.16568945
10.92995220 11.22882100 3.74999385
10.40263500 12.00495280 6.01440360
13.83247680 8.48792600 5.89865520
13.17555990 9.19172140 3.65878935
9.92467560 7.50293800 6.35988075
12.05268660 7.80035760 7.55341560
9.04475040 9.57002600 8.08065015
10.47266580 9.85006180 8.90520285
14.45887770 11.43143260 4.51278150
13.94921040 11.57664660 6.10305960
19.60769850 12.76460340 8.70165420
20.75277150 12.35998120 7.41757965
18.84667140 12.46843560 4.91417370
16.83456690 11.38052660 8.70636930
16.16949690 10.83910420 7.14743715
16.39800840 12.57704840 7.46026305
18.20927460 16.48429880 7.16235840
18.29435550 15.58600600 8.69696490
17.26945350 14.99272700 7.37612535
19.77365940 14.99897040 4.70519430
21.09795420 15.99524620 7.83773610
19.80149730 8.30283320 5.38261785
20.63141160 7.99547940 7.65579495
16.25435340 5.73733740 6.26945835
17.26319340 7.23328260 4.58254680
16.23750870 8.27846300 8.79508560
16.84067280 5.90319040 8.87632410
18.60749130 8.64073220 10.22846490
19.22136390 7.08769820 10.20304815
19.29561480 5.34324840 4.55167605
18.84368970 4.36518600 5.83370385
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2379
Maximum index for augmentation-charges 1421 (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) : 0.1447199E+04 (-0.4419286E+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 = 13799.13959822
-Hartree energ DENC = -19317.90719967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71673490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02356034
eigenvalues EBANDS = -1103.62401682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.19862914 eV
energy without entropy = 1447.17506880 energy(sigma->0) = 1447.19077570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223083E+04 (-0.1145952E+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 = 13799.13959822
-Hartree energ DENC = -19317.90719967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71673490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03557076
eigenvalues EBANDS = -2326.71882013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.11583626 eV
energy without entropy = 224.08026550 energy(sigma->0) = 224.10397934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871986E+03 (-0.5837614E+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 = 13799.13959822
-Hartree energ DENC = -19317.90719967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71673490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03414925
eigenvalues EBANDS = -2913.91598995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08275507 eV
energy without entropy = -363.11690432 energy(sigma->0) = -363.09413815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042815E+02 (-0.7015309E+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 = 13799.13959822
-Hartree energ DENC = -19317.90719967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71673490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922958
eigenvalues EBANDS = -2984.34921790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51090270 eV
energy without entropy = -433.55013228 energy(sigma->0) = -433.52397923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572363E+01 (-0.1569866E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2864022 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -19317.90719967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71673490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939656
eigenvalues EBANDS = -2985.92174780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08326561 eV
energy without entropy = -435.12266217 energy(sigma->0) = -435.09639780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598126E+02 (-0.1480730E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3923329 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -19746.68701690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03088878
PAW double counting = 10120.68389414 -9975.19198006
entropy T*S EENTRO = 0.04863445
eigenvalues EBANDS = -2531.36773096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10200673 eV
energy without entropy = -389.15064118 energy(sigma->0) = -389.11821821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470916E+01 (-0.1358993E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0996315 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -19889.48790037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24864881
PAW double counting = 15011.88933381 -14867.11722150
entropy T*S EENTRO = 0.02762334
eigenvalues EBANDS = -2392.57287899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63109109 eV
energy without entropy = -385.65871443 energy(sigma->0) = -385.64029887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478131E+01 (-0.2129844E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1961217 magnetization
Broyden mixing:
rms(total) = 0.43342E+00 rms(broyden)= 0.43334E+00
rms(prec ) = 0.45302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2737 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -19962.58072529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23548003
PAW double counting = 17225.47875839 -17080.91620174
entropy T*S EENTRO = 0.03955377
eigenvalues EBANDS = -2321.79112862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15295965 eV
energy without entropy = -384.19251342 energy(sigma->0) = -384.16614424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5416646E+00 (-0.1757306E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1678388 magnetization
Broyden mixing:
rms(total) = 0.13710E+00 rms(broyden)= 0.13694E+00
rms(prec ) = 0.15553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2900 1.0825 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20045.41992673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44560892
PAW double counting = 18912.99405630 -18768.74077751
entropy T*S EENTRO = 0.02271744
eigenvalues EBANDS = -2242.29427732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61129508 eV
energy without entropy = -383.63401252 energy(sigma->0) = -383.61886756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7270579E-01 (-0.2560861E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1599591 magnetization
Broyden mixing:
rms(total) = 0.10275E+00 rms(broyden)= 0.10259E+00
rms(prec ) = 0.11959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.3082 1.0900 1.0341 0.7772 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20061.58523503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86444070
PAW double counting = 18972.63747133 -18828.35363627
entropy T*S EENTRO = 0.03464630
eigenvalues EBANDS = -2226.51758014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53858930 eV
energy without entropy = -383.57323560 energy(sigma->0) = -383.55013806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1895751E-01 (-0.2870423E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1551771 magnetization
Broyden mixing:
rms(total) = 0.99302E-01 rms(broyden)= 0.99114E-01
rms(prec ) = 0.11677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.2450 1.3278 1.0957 1.0957 0.9089 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20070.97419360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07871624
PAW double counting = 18996.11901113 -18851.80981498
entropy T*S EENTRO = 0.03923077
eigenvalues EBANDS = -2217.35388516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51963179 eV
energy without entropy = -383.55886256 energy(sigma->0) = -383.53270871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2543384E-01 (-0.2399972E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1590415 magnetization
Broyden mixing:
rms(total) = 0.93958E-01 rms(broyden)= 0.93684E-01
rms(prec ) = 0.10746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.1068 1.8183 1.0613 1.0613 0.7328 0.7328 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20085.22338880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29665309
PAW double counting = 18977.76602645 -18833.40017639
entropy T*S EENTRO = 0.04534431
eigenvalues EBANDS = -2203.35996043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49419795 eV
energy without entropy = -383.53954226 energy(sigma->0) = -383.50931272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1750457E-01 (-0.1798435E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1541024 magnetization
Broyden mixing:
rms(total) = 0.66419E-01 rms(broyden)= 0.66120E-01
rms(prec ) = 0.79167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.1273 2.1273 1.0938 1.0938 0.7590 0.7590 0.4347 0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20094.58385581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47254718
PAW double counting = 18970.98250042 -18826.59554283
entropy T*S EENTRO = 0.04549451
eigenvalues EBANDS = -2194.17914067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47669338 eV
energy without entropy = -383.52218790 energy(sigma->0) = -383.49185822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1185875E-01 (-0.1943340E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1524559 magnetization
Broyden mixing:
rms(total) = 0.32588E-01 rms(broyden)= 0.32407E-01
rms(prec ) = 0.43620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
2.6283 2.6283 1.0960 1.0960 0.9032 0.9032 0.8572 0.4003 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20106.73200356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67574752
PAW double counting = 18964.84317849 -18820.42894575
entropy T*S EENTRO = 0.04360780
eigenvalues EBANDS = -2182.24772294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46483464 eV
energy without entropy = -383.50844244 energy(sigma->0) = -383.47937057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2737780E-02 (-0.1395513E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1502223 magnetization
Broyden mixing:
rms(total) = 0.19245E-01 rms(broyden)= 0.19197E-01
rms(prec ) = 0.26695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
2.9274 2.6060 1.1386 1.1386 1.0765 0.9168 0.9168 0.5977 0.4123 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20125.82911758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95464355
PAW double counting = 18939.89770228 -18795.44542841
entropy T*S EENTRO = 0.04480389
eigenvalues EBANDS = -2163.46600440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46209686 eV
energy without entropy = -383.50690075 energy(sigma->0) = -383.47703149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5740414E-02 (-0.6041701E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1487090 magnetization
Broyden mixing:
rms(total) = 0.19519E-01 rms(broyden)= 0.19503E-01
rms(prec ) = 0.24859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
3.3935 2.5479 1.1810 1.1810 0.9980 0.9980 0.9636 0.7505 0.7505 0.4054
0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20133.13427271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03319732
PAW double counting = 18927.47613615 -18783.01832031
entropy T*S EENTRO = 0.04678029
eigenvalues EBANDS = -2156.25266183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46783727 eV
energy without entropy = -383.51461756 energy(sigma->0) = -383.48343070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8085234E-02 (-0.2846512E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1484014 magnetization
Broyden mixing:
rms(total) = 0.16002E-01 rms(broyden)= 0.15947E-01
rms(prec ) = 0.19823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
3.6855 2.5138 1.2451 1.2451 1.2083 1.0219 1.0219 0.7614 0.7614 0.6177
0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20140.61143401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08558726
PAW double counting = 18909.27223964 -18764.80539359
entropy T*S EENTRO = 0.04937111
eigenvalues EBANDS = -2148.84759673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47592251 eV
energy without entropy = -383.52529362 energy(sigma->0) = -383.49237954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6728470E-02 (-0.2760055E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1477562 magnetization
Broyden mixing:
rms(total) = 0.12367E-01 rms(broyden)= 0.12345E-01
rms(prec ) = 0.15396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
3.8116 2.5535 1.5603 1.4439 1.0608 1.0608 0.9968 0.9968 0.8485 0.8485
0.5983 0.4084 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20145.16241056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11752523
PAW double counting = 18905.61480982 -18761.14812559
entropy T*S EENTRO = 0.05091927
eigenvalues EBANDS = -2144.33667296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48265098 eV
energy without entropy = -383.53357025 energy(sigma->0) = -383.49962407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8455995E-02 (-0.4776990E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1477888 magnetization
Broyden mixing:
rms(total) = 0.17009E-01 rms(broyden)= 0.16974E-01
rms(prec ) = 0.18970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
4.0232 2.5116 1.8675 0.9821 0.9821 0.7731 0.7731 1.0805 1.0805 0.8803
0.7055 0.7055 0.4089 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20148.36958101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12243465
PAW double counting = 18906.53977580 -18762.07347533
entropy T*S EENTRO = 0.04933616
eigenvalues EBANDS = -2141.14090105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49110697 eV
energy without entropy = -383.54044313 energy(sigma->0) = -383.50755236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1181588E-02 (-0.1655101E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1480271 magnetization
Broyden mixing:
rms(total) = 0.90436E-02 rms(broyden)= 0.90230E-02
rms(prec ) = 0.10526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
4.4731 2.4980 2.3510 0.9924 0.9924 1.1034 1.1034 1.0936 0.8452 0.8452
0.7847 0.7847 0.4077 0.4077 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20149.68370040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13344119
PAW double counting = 18905.91481361 -18761.44791821
entropy T*S EENTRO = 0.05009965
eigenvalues EBANDS = -2139.84032821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49228856 eV
energy without entropy = -383.54238821 energy(sigma->0) = -383.50898844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4848659E-02 (-0.6532094E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1477505 magnetization
Broyden mixing:
rms(total) = 0.10119E-01 rms(broyden)= 0.10106E-01
rms(prec ) = 0.11522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
5.0461 2.6289 2.3873 1.3319 1.2031 1.2031 1.0170 1.0170 0.8292 0.8292
0.8577 0.8577 0.5978 0.4086 0.4086 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20151.99417246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14438402
PAW double counting = 18907.19570918 -18762.72901844
entropy T*S EENTRO = 0.05023391
eigenvalues EBANDS = -2137.54557725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49713722 eV
energy without entropy = -383.54737113 energy(sigma->0) = -383.51388186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4587374E-02 (-0.5461530E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478523 magnetization
Broyden mixing:
rms(total) = 0.39895E-02 rms(broyden)= 0.39521E-02
rms(prec ) = 0.48753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
5.8469 2.8271 2.3832 1.3213 1.3213 1.3310 0.8802 0.8802 1.0663 1.0663
0.8694 0.8694 0.4086 0.4086 0.5765 0.5765 0.5208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20153.42546070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14357501
PAW double counting = 18908.15075768 -18763.68305164
entropy T*S EENTRO = 0.04991906
eigenvalues EBANDS = -2136.11876783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50172459 eV
energy without entropy = -383.55164366 energy(sigma->0) = -383.51836428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4151493E-02 (-0.2490317E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1475716 magnetization
Broyden mixing:
rms(total) = 0.58323E-02 rms(broyden)= 0.58263E-02
rms(prec ) = 0.65586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
6.2400 2.9041 2.4189 1.6080 1.1849 1.1849 1.2497 1.2497 0.8153 0.8153
0.9499 0.9499 0.7774 0.7774 0.4086 0.4086 0.5992 0.4800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20154.59145972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14305177
PAW double counting = 18909.58599554 -18765.11790651
entropy T*S EENTRO = 0.04971562
eigenvalues EBANDS = -2134.95657660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50587609 eV
energy without entropy = -383.55559170 energy(sigma->0) = -383.52244796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3182761E-02 (-0.1979947E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1476568 magnetization
Broyden mixing:
rms(total) = 0.29011E-02 rms(broyden)= 0.28846E-02
rms(prec ) = 0.33145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
6.9617 3.2931 2.3526 2.0710 1.2920 1.2920 1.2077 0.8042 0.8042 1.0380
1.0380 0.9065 0.9065 0.6864 0.6864 0.6353 0.4086 0.4086 0.4796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.13673199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14035071
PAW double counting = 18911.94641643 -18767.47761481
entropy T*S EENTRO = 0.04990702
eigenvalues EBANDS = -2134.41269002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50905885 eV
energy without entropy = -383.55896587 energy(sigma->0) = -383.52569452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2046112E-02 (-0.1027298E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1476407 magnetization
Broyden mixing:
rms(total) = 0.22973E-02 rms(broyden)= 0.22942E-02
rms(prec ) = 0.25813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
7.4540 3.3847 2.1667 2.1667 1.3417 1.3417 1.3248 1.2099 0.8395 0.8395
0.8916 0.8916 0.8184 0.8184 0.8890 0.7803 0.6444 0.4086 0.4086 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.52782928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13753416
PAW double counting = 18912.92696683 -18768.45770709
entropy T*S EENTRO = 0.04989636
eigenvalues EBANDS = -2134.02126977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51110496 eV
energy without entropy = -383.56100132 energy(sigma->0) = -383.52773708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1108304E-02 (-0.5821699E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476406 magnetization
Broyden mixing:
rms(total) = 0.10754E-02 rms(broyden)= 0.10695E-02
rms(prec ) = 0.12804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
7.5895 3.6827 2.2647 2.2647 1.3611 1.3611 1.2955 1.2955 0.8328 0.8328
0.9729 0.9729 0.9579 0.8382 0.8382 0.7899 0.7899 0.6277 0.4086 0.4086
0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.65525037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13519409
PAW double counting = 18912.08987844 -18767.62019532
entropy T*S EENTRO = 0.05002110
eigenvalues EBANDS = -2133.89316502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51221326 eV
energy without entropy = -383.56223436 energy(sigma->0) = -383.52888696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9070161E-03 (-0.4086797E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476018 magnetization
Broyden mixing:
rms(total) = 0.13137E-02 rms(broyden)= 0.13121E-02
rms(prec ) = 0.14568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
7.8064 4.3884 2.4237 2.4237 2.1828 1.2989 1.2989 0.8505 0.8505 1.1402
1.0366 0.9790 0.9790 0.8046 0.8046 0.8180 0.8180 0.4086 0.4086 0.7414
0.6409 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.70636034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13353133
PAW double counting = 18912.42162340 -18767.95222093
entropy T*S EENTRO = 0.05005528
eigenvalues EBANDS = -2133.84105283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51312028 eV
energy without entropy = -383.56317556 energy(sigma->0) = -383.52980537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5918373E-03 (-0.2603460E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475380 magnetization
Broyden mixing:
rms(total) = 0.69792E-03 rms(broyden)= 0.69526E-03
rms(prec ) = 0.78056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
8.1630 4.8628 2.4895 2.4895 1.9826 1.3130 1.3130 1.3867 1.0932 1.0932
0.8547 0.8547 0.8402 0.8402 0.9760 0.9760 0.7918 0.7918 0.4086 0.4086
0.7241 0.6436 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.75318752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13265681
PAW double counting = 18912.53050765 -18768.06129249
entropy T*S EENTRO = 0.05002475
eigenvalues EBANDS = -2133.79372513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51371212 eV
energy without entropy = -383.56373687 energy(sigma->0) = -383.53038703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2017632E-03 (-0.1099909E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475509 magnetization
Broyden mixing:
rms(total) = 0.40258E-03 rms(broyden)= 0.39949E-03
rms(prec ) = 0.45736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
8.2016 5.1402 2.6479 2.6479 1.7416 1.7416 1.3036 1.3036 1.1581 1.1581
1.2266 0.8568 0.8568 0.8433 0.8433 0.8051 0.8051 0.8188 0.8188 0.7714
0.4086 0.4086 0.6380 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.78017993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13217174
PAW double counting = 18912.48579243 -18768.01656032
entropy T*S EENTRO = 0.04997908
eigenvalues EBANDS = -2133.76642070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51391388 eV
energy without entropy = -383.56389296 energy(sigma->0) = -383.53057358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1254175E-03 (-0.5635883E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475683 magnetization
Broyden mixing:
rms(total) = 0.27210E-03 rms(broyden)= 0.27139E-03
rms(prec ) = 0.31369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
8.4458 5.3425 2.8329 2.8329 2.0927 2.0927 1.2929 1.2929 1.1086 1.1086
0.8566 0.8566 1.0626 1.0626 0.8368 0.8368 0.8164 0.8164 0.8665 0.7617
0.7617 0.4086 0.4086 0.6355 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.80044272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13204717
PAW double counting = 18912.18568967 -18767.71647831
entropy T*S EENTRO = 0.05001750
eigenvalues EBANDS = -2133.74617641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51403930 eV
energy without entropy = -383.56405679 energy(sigma->0) = -383.53071180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8649521E-04 (-0.3385666E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475735 magnetization
Broyden mixing:
rms(total) = 0.20067E-03 rms(broyden)= 0.20060E-03
rms(prec ) = 0.22401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
8.5437 5.8672 3.3133 2.3844 2.0788 2.0788 1.4301 1.4301 1.1118 1.1118
0.8557 0.8557 1.1228 1.1228 0.8360 0.8360 0.4086 0.4086 0.8252 0.8252
0.8151 0.8151 0.8615 0.7611 0.6378 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.82921825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13217943
PAW double counting = 18911.98838101 -18767.51922568
entropy T*S EENTRO = 0.05000856
eigenvalues EBANDS = -2133.71755469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51412579 eV
energy without entropy = -383.56413435 energy(sigma->0) = -383.53079531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2664266E-04 (-0.1338530E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475713 magnetization
Broyden mixing:
rms(total) = 0.12349E-03 rms(broyden)= 0.12333E-03
rms(prec ) = 0.13999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
8.5793 6.0014 3.4461 2.3332 2.3332 1.6860 1.6860 1.5217 1.2009 1.2009
1.1980 1.1980 0.8561 0.8561 0.9682 0.9682 0.8198 0.8198 0.4086 0.4086
0.7966 0.7966 0.8046 0.7580 0.7580 0.6369 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.83277712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13224736
PAW double counting = 18912.05692087 -18767.58774892
entropy T*S EENTRO = 0.05000047
eigenvalues EBANDS = -2133.71409890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51415244 eV
energy without entropy = -383.56415290 energy(sigma->0) = -383.53081926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2382788E-04 (-0.1053437E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475680 magnetization
Broyden mixing:
rms(total) = 0.13886E-03 rms(broyden)= 0.13860E-03
rms(prec ) = 0.15442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.7380 6.2490 3.7323 2.5749 2.3687 2.3687 1.4898 1.4898 1.1451 1.1451
1.1669 1.1669 0.8561 0.8561 1.1145 1.0442 1.0442 0.8289 0.8289 0.8163
0.8163 0.4086 0.4086 0.7757 0.7757 0.7397 0.6369 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.83741796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13231646
PAW double counting = 18912.12703764 -18767.65782840
entropy T*S EENTRO = 0.05000586
eigenvalues EBANDS = -2133.70959368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51417626 eV
energy without entropy = -383.56418212 energy(sigma->0) = -383.53084488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1307477E-04 (-0.5856108E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1475676 magnetization
Broyden mixing:
rms(total) = 0.11359E-03 rms(broyden)= 0.11355E-03
rms(prec ) = 0.12840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.8239 6.4555 4.0441 2.5184 2.5184 2.5231 1.5966 1.5966 1.2033 1.2033
1.2706 1.2706 0.8561 0.8561 1.0952 1.0952 0.8251 0.8251 0.9599 0.8709
0.8709 0.8164 0.8164 0.4086 0.4086 0.7611 0.7611 0.6366 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.84043432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13226411
PAW double counting = 18912.12320344 -18767.65400563
entropy T*S EENTRO = 0.05000839
eigenvalues EBANDS = -2133.70652914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51418934 eV
energy without entropy = -383.56419773 energy(sigma->0) = -383.53085880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7923325E-05 (-0.4777008E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1475676 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.13959822
-Hartree energ DENC = -20155.84203177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13225075
PAW double counting = 18912.14213918 -18767.67294555
entropy T*S EENTRO = 0.05000047
eigenvalues EBANDS = -2133.70491415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51419726 eV
energy without entropy = -383.56419773 energy(sigma->0) = -383.53086409
--------------------------------------------------------------------------------------------------------
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 -57.5916 2 -57.4315 3 -57.9721 4 -57.6494 5 -57.5669
6 -58.0271 7 -93.0752 8 -93.5277 9 -93.0605 10 -92.7961
11 -92.7818 12 -93.1771 13 -93.5777 14 -93.1388 15 -92.8340
16 -92.8005 17 -79.3772 18 -79.7198 19 -80.4371 20 -80.2494
21 -79.4975 22 -79.8101 23 -80.5015 24 -80.2965 25 -71.9844
26 -72.2372 27 -72.2567 28 -71.9484 29 -72.1622 30 -72.3432
31 -41.7079 32 -41.6142 33 -43.4190 34 -41.2271 35 -41.1829
36 -41.2869 37 -41.7685 38 -41.8035 39 -41.7396 40 -44.7584
41 -44.6895 42 -39.7606 43 -39.7310 44 -39.6956 45 -39.7694
46 -39.7297 47 -39.8125 48 -42.9301 49 -42.9450 50 -42.9198
51 -42.9709 52 -41.7652 53 -41.6777 54 -43.5371 55 -41.3700
56 -41.3058 57 -41.4443 58 -41.8232 59 -41.8522 60 -41.7993
61 -44.8236 62 -44.7405 63 -39.9208 64 -39.8508 65 -39.8558
66 -39.8373 67 -39.7488 68 -39.8085 69 -42.9181 70 -42.9260
71 -43.0489 72 -43.0616
E-fermi : -5.1940 XC(G=0): -1.0389 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0641 2.00000
2 -25.0110 2.00000
3 -24.5137 2.00000
4 -24.4545 2.00000
5 -24.1528 2.00000
6 -24.0691 2.00000
7 -23.6439 2.00000
8 -23.5374 2.00000
9 -20.5266 2.00000
10 -20.5116 2.00000
11 -20.3431 2.00000
12 -20.3252 2.00000
13 -19.5575 2.00000
14 -19.5423 2.00000
15 -17.2961 2.00000
16 -17.2334 2.00000
17 -16.7988 2.00000
18 -16.7061 2.00000
19 -16.3911 2.00000
20 -16.2825 2.00000
21 -13.7139 2.00000
22 -13.5972 2.00000
23 -13.3719 2.00000
24 -13.2355 2.00000
25 -12.8121 2.00000
26 -12.7710 2.00000
27 -12.5623 2.00000
28 -12.5162 2.00000
29 -12.2684 2.00000
30 -12.1425 2.00000
31 -11.7063 2.00000
32 -11.6299 2.00000
33 -11.4550 2.00000
34 -11.3625 2.00000
35 -11.3193 2.00000
36 -11.3140 2.00000
37 -10.5640 2.00000
38 -10.5212 2.00000
39 -10.2448 2.00000
40 -10.1810 2.00000
41 -10.0077 2.00000
42 -9.9303 2.00000
43 -9.8542 2.00000
44 -9.7889 2.00000
45 -9.6608 2.00000
46 -9.6304 2.00000
47 -9.5594 2.00000
48 -9.4862 2.00000
49 -9.4581 2.00000
50 -9.3894 2.00000
51 -9.2720 2.00000
52 -9.1700 2.00000
53 -9.1600 2.00000
54 -9.0994 2.00000
55 -9.0858 2.00000
56 -8.9522 2.00000
57 -8.8004 2.00000
58 -8.7264 2.00000
59 -8.6496 2.00000
60 -8.6362 2.00000
61 -8.4757 2.00000
62 -8.4506 2.00000
63 -8.2271 2.00000
64 -8.1979 2.00000
65 -8.1031 2.00000
66 -8.0778 2.00000
67 -7.9325 2.00000
68 -7.9288 2.00000
69 -7.8579 2.00000
70 -7.7969 2.00000
71 -7.5352 2.00000
72 -7.4711 2.00000
73 -7.4308 2.00000
74 -7.3550 2.00000
75 -7.1991 2.00000
76 -7.1030 2.00000
77 -7.0775 2.00000
78 -7.0463 2.00000
79 -6.8771 2.00000
80 -6.8603 2.00000
81 -6.7684 2.00000
82 -6.7354 2.00000
83 -6.7067 2.00000
84 -6.5729 2.00000
85 -6.0999 2.00000
86 -6.0445 2.00000
87 -5.9614 2.00000
88 -5.9007 2.00001
89 -5.4037 2.05888
90 -5.4016 2.05730
91 -5.3515 1.97355
92 -5.3313 1.91026
93 -0.8349 -0.00000
94 -0.7692 -0.00000
95 -0.3736 -0.00000
96 -0.3481 -0.00000
97 -0.2084 -0.00000
98 -0.1105 -0.00000
99 -0.0661 -0.00000
100 -0.0435 -0.00000
101 0.1389 0.00000
102 0.2366 0.00000
103 0.2835 0.00000
104 0.3333 0.00000
105 0.3711 0.00000
106 0.4077 0.00000
107 0.5092 0.00000
108 0.5212 0.00000
109 0.5403 0.00000
110 0.5973 0.00000
111 0.6345 0.00000
112 0.6601 0.00000
113 0.6723 0.00000
114 0.6970 0.00000
115 0.7512 0.00000
116 0.7588 0.00000
117 0.7989 0.00000
118 0.8157 0.00000
119 0.8283 0.00000
120 0.8438 0.00000
121 0.9053 0.00000
122 0.9152 0.00000
123 0.9248 0.00000
124 1.0298 0.00000
125 1.0487 0.00000
126 1.0808 0.00000
127 1.0976 0.00000
128 1.1131 0.00000
129 1.1418 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 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.039 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.160 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 5064.04508 3576.52064 5158.56100 590.97694 -452.61692 1365.49766
Hartree 7062.22845 5704.32063 7389.29596 492.48755 -379.59938 1322.70750
E(xc) -723.79791 -724.01309 -723.83355 0.27767 -0.29909 -0.11517
Local -14118.23930-11269.70494-14514.83845 -1075.56045 810.51197 -2690.04617
n-local -65.32998 -63.02233 -64.66620 0.04222 -0.26915 -1.21579
augment 10.97625 10.20558 10.07342 -0.35619 1.46972 -0.06083
Kinetic 2746.00666 2741.78994 2721.27801 -7.67955 20.74430 3.30162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3480061 -11.1408192 -11.3670615 0.1881882 -0.0585468 0.0688223
in kB -2.0201687 -1.9832853 -2.0235609 0.0335012 -0.0104225 0.0122517
external PRESSURE = -2.0090050 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.311E+02 -.107E+03 -.921E+02 0.297E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 -.558E-04 -.872E-05 0.487E-04
0.522E+02 0.182E+03 0.272E+02 -.519E+02 -.179E+03 -.269E+02 -.310E+00 -.302E+01 -.278E+00 0.126E-05 -.666E-04 -.227E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.242E+00 -.241E-04 0.220E-04 0.472E-05
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.268E+01 -.173E+00 0.258E+01 0.919E-05 -.199E-04 0.912E-06
0.881E+02 -.526E+02 -.857E+02 -.853E+02 0.521E+02 0.844E+02 -.286E+01 0.553E+00 0.125E+01 0.770E-04 0.221E-05 0.582E-04
0.563E+02 -.147E+03 -.629E+02 -.541E+02 0.145E+03 0.616E+02 -.221E+01 0.167E+01 0.125E+01 0.406E-04 -.560E-04 0.597E-04
0.785E+02 0.546E+02 -.163E+01 -.807E+02 -.564E+02 0.627E-01 0.218E+01 0.182E+01 0.157E+01 0.398E-04 -.148E-05 0.247E-04
0.112E+03 0.229E+02 -.218E+02 -.112E+03 -.258E+02 0.235E+02 0.151E+00 0.287E+01 -.163E+01 -.101E-04 -.223E-04 0.314E-04
-.316E+02 -.159E+03 0.261E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.244E+01 0.117E+01 -.169E-03 0.254E-05 0.106E-05
-.611E+02 0.937E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.161E+01 0.101E+01 0.873E+00 0.863E-04 -.113E-03 0.203E-05
0.899E+01 0.161E+03 -.742E+02 -.919E+01 -.164E+03 0.756E+02 0.192E+00 0.217E+01 -.136E+01 0.697E-05 -.119E-03 0.280E-04
-.237E+02 -.478E+02 -.468E+02 0.220E+02 0.505E+02 0.471E+02 0.173E+01 -.278E+01 -.363E+00 0.145E-03 -.173E-03 0.514E-04
-.368E+02 -.868E+02 -.564E+02 0.348E+02 0.864E+02 0.590E+02 0.204E+01 0.413E+00 -.262E+01 -.410E-04 -.931E-04 0.402E-04
-.201E+03 0.101E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.149E+01 0.432E-04 0.196E-04 -.276E-04
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.334E+00 0.161E+01 0.267E-03 -.281E-03 -.818E-04
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.197E+00 -.198E+01 0.622E-05 -.470E-04 -.205E-03
-.933E+02 -.649E+02 0.260E+03 0.129E+03 0.621E+02 -.270E+03 -.359E+02 0.274E+01 0.104E+02 0.481E-04 -.350E-04 -.129E-03
0.660E+02 -.554E+02 -.103E+03 -.729E+02 0.525E+02 0.121E+03 0.690E+01 0.296E+01 -.176E+02 -.137E-03 -.337E-04 0.808E-04
0.583E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.337E+02 0.889E+01 -.159E+01 -.263E-04 -.490E-04 -.651E-04
0.227E+03 -.228E+03 -.520E+02 -.211E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.845E+01 -.593E-04 -.417E-04 0.115E-03
-.201E+02 0.263E+02 0.288E+03 0.498E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.173E-03 -.193E-04 -.167E-04
-.193E+03 0.454E+02 -.832E+02 0.198E+03 -.435E+02 0.980E+02 -.540E+01 -.185E+01 -.148E+02 0.968E-04 -.117E-03 -.291E-04
-.801E+02 -.115E+03 0.249E+03 0.697E+02 0.823E+02 -.254E+03 0.103E+02 0.329E+02 0.562E+01 0.545E-04 -.499E-04 -.396E-04
-.303E+03 -.170E+03 -.280E+02 0.330E+03 0.157E+03 0.456E+01 -.263E+02 0.138E+02 0.235E+02 -.126E-03 -.754E-04 0.867E-04
-.184E+02 0.483E+02 -.605E+01 0.184E+02 -.499E+02 0.643E+01 0.885E-01 0.162E+01 -.389E+00 -.461E-04 -.132E-03 0.101E-04
0.901E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.312E+01 -.396E-04 0.128E-04 0.100E-03
-.130E+02 -.120E+03 0.601E+02 -.732E+00 0.121E+03 -.647E+02 0.137E+02 -.190E+00 0.463E+01 0.156E-03 -.180E-04 0.453E-04
-.286E+02 0.124E+03 0.351E+00 0.275E+02 -.124E+03 0.727E-01 0.107E+01 0.605E+00 -.423E+00 0.122E-03 -.186E-03 -.176E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.611E+01 0.336E-04 -.181E-04 -.223E-03
-.678E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.113E+01 0.587E+01 -.226E-05 0.254E-04 0.436E-04
0.428E+02 0.277E+02 -.718E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.159E-04 0.334E-05 0.199E-04
0.788E+01 -.737E+02 -.427E+02 -.675E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.129E-04 0.139E-05 0.186E-04
0.441E+02 -.465E+02 0.772E+02 -.503E+02 0.499E+02 -.811E+02 0.613E+01 -.337E+01 0.394E+01 0.291E-04 -.176E-04 -.426E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.173E-05 -.143E-04 -.339E-05
-.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.189E+01 0.196E+01 0.591E-06 -.239E-04 -.819E-05
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.725E-05 -.157E-04 -.796E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.201E-04 0.519E-05 -.171E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.156E-04 0.164E-05 0.269E-04
0.191E+01 0.677E+02 0.277E+02 0.133E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.838E-05 -.105E-04 -.101E-04
0.632E+02 -.604E+02 0.931E+02 -.678E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 -.765E-05 -.388E-05 -.206E-04
0.112E+03 0.375E+00 -.448E+02 -.119E+03 -.225E+01 0.481E+02 0.736E+01 0.187E+01 -.335E+01 -.327E-04 -.111E-04 0.321E-04
-.141E+02 -.343E+02 0.480E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.869E+00 0.286E+01 -.630E-05 0.104E-04 -.257E-04
0.640E+01 -.624E+02 -.269E+02 -.646E+01 0.649E+02 0.288E+02 0.613E-01 -.244E+01 -.189E+01 -.141E-04 0.192E-04 0.209E-04
-.168E+02 0.409E+02 -.855E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 0.310E-04 -.416E-04 0.138E-04
-.893E+01 0.225E+02 0.551E+02 0.904E+01 -.232E+02 -.580E+02 -.114E+00 0.729E+00 0.298E+01 0.126E-04 -.263E-04 -.224E-04
0.246E+02 0.596E+02 -.143E+01 -.266E+02 -.616E+02 0.177E+00 0.194E+01 0.205E+01 0.125E+01 -.177E-05 -.285E-04 -.860E-05
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.165E-04 -.245E-04 0.594E-05
0.849E+02 -.192E+02 -.258E+02 -.917E+02 0.214E+02 0.247E+02 0.675E+01 -.224E+01 0.113E+01 -.583E-04 0.211E-04 0.776E-05
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 0.207E-04 0.368E-04 0.478E-04
-.451E+02 -.385E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.477E+01 -.215E+01 0.493E+01 0.436E-04 0.155E-04 -.265E-04
-.568E+01 -.538E+02 -.598E+02 0.684E+01 0.569E+02 0.661E+02 -.116E+01 -.319E+01 -.633E+01 0.246E-04 0.198E-04 0.437E-04
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.989E-01 -.523E+01 -.741E-06 0.300E-06 0.553E-05
-.926E+02 0.163E+02 -.777E+01 0.975E+02 -.181E+02 0.692E+01 -.489E+01 0.181E+01 0.848E+00 -.618E-05 -.153E-04 -.438E-05
-.347E+02 -.623E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.290E+01 0.223E-04 0.243E-06 -.800E-05
0.163E+02 -.338E+01 -.799E+02 -.164E+02 0.239E+01 0.852E+02 0.390E-01 0.990E+00 -.528E+01 0.100E-04 0.186E-05 0.263E-04
0.465E+02 0.254E+02 0.758E+01 -.497E+02 -.290E+02 -.990E+01 0.326E+01 0.364E+01 0.233E+01 0.197E-04 -.167E-04 0.136E-04
0.424E+02 -.632E+02 -.923E+01 -.446E+02 0.680E+02 0.845E+01 0.214E+01 -.481E+01 0.781E+00 0.115E-04 0.127E-04 0.192E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 0.628E-05 -.939E-05 0.953E-05
0.470E+01 -.349E+02 -.734E+02 -.446E+01 0.355E+02 0.787E+02 -.234E+00 -.556E+00 -.532E+01 0.601E-05 -.103E-04 0.375E-04
0.626E+02 -.139E+02 -.392E+00 -.674E+02 0.116E+02 -.707E+00 0.474E+01 0.232E+01 0.110E+01 0.192E-06 -.170E-04 0.128E-04
-.345E+02 -.887E+02 0.866E+02 0.365E+02 0.950E+02 -.916E+02 -.201E+01 -.629E+01 0.504E+01 0.106E-04 0.804E-05 -.311E-04
-.367E+02 -.899E+02 -.713E+02 0.370E+02 0.960E+02 0.770E+02 -.345E+00 -.603E+01 -.570E+01 -.140E-04 0.255E-04 0.592E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.722E+00 0.158E+00 0.298E+01 0.958E-05 -.327E-04 0.131E-04
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.171E+01 0.172E-06 -.164E-04 -.295E-04
0.384E+02 0.423E+02 -.567E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.549E-04 -.145E-04 -.185E-04
0.820E+01 0.470E+00 0.514E+02 -.874E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.429E-04 -.520E-04 0.353E-04
0.395E+02 -.356E+01 -.262E+02 -.418E+02 0.557E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.166E-04 -.849E-05 -.198E-04
0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 0.193E-04 -.323E-05 -.507E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.165E+01 0.247E-04 0.917E-04 -.137E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.460E+02 -.568E+01 0.413E+01 -.148E+01 0.820E-04 -.515E-04 -.328E-04
-.694E+02 0.113E+02 0.646E+02 0.746E+02 -.980E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.138E-03 -.323E-04 0.158E-03
-.343E+02 0.828E+02 -.330E+02 0.362E+02 -.882E+02 0.373E+02 -.194E+01 0.540E+01 -.430E+01 -.525E-04 0.174E-03 -.117E-03
-----------------------------------------------------------------------------------------------
0.397E+02 -.588E+02 -.318E+02 0.256E-12 -.128E-12 -.284E-12 -.397E+02 0.588E+02 0.318E+02 0.807E-03 -.174E-02 -.357E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07640 10.58407 4.58435 -0.008279 0.001184 -0.009704
7.63374 7.97917 3.85291 0.000851 -0.004673 -0.001474
3.72772 9.15956 3.10380 0.000562 0.000460 0.001550
19.73047 12.73430 7.60524 0.000378 0.007332 0.003902
16.83197 11.57824 7.62389 0.000443 0.000007 -0.001634
18.23174 15.47584 7.60283 0.002810 -0.004066 -0.005196
7.69313 9.84266 3.95653 -0.001349 0.001372 0.005245
4.67494 10.75306 3.37000 0.000165 0.000577 -0.001491
10.43759 10.82711 5.09815 0.004140 0.018149 -0.003964
13.11339 9.53860 5.11106 0.010754 -0.005601 0.004778
10.86863 8.48566 6.96494 0.001242 -0.003902 -0.003174
18.54629 11.45641 6.88781 -0.005518 0.003793 0.002542
19.65967 14.46702 6.93144 0.000805 -0.006230 -0.003199
19.45653 8.40457 6.83386 -0.005856 -0.004445 0.003316
17.50789 6.37718 5.77678 -0.003024 0.002293 0.003254
17.35508 7.29233 8.70190 0.001849 -0.000953 -0.010994
8.07022 10.50428 2.48895 -0.001475 -0.006134 -0.008138
8.89391 10.24670 5.01990 0.004239 -0.001594 -0.004348
5.40883 11.26787 1.95455 -0.002815 0.003500 -0.004218
3.61533 11.97577 3.77644 -0.005551 -0.004351 0.007688
18.47913 11.62110 5.24281 -0.004131 -0.006265 0.005580
19.14009 9.96201 7.25283 -0.000400 0.009791 0.003730
19.53774 14.24920 5.27412 0.001942 0.003608 0.005266
21.08672 15.29677 7.16623 -0.001877 0.004060 -0.002128
11.48062 9.57046 5.72437 0.005384 0.006008 -0.006059
9.99324 9.24084 8.24565 0.004725 -0.000307 0.005511
13.77403 11.13288 5.20447 0.007473 -0.013062 -0.019132
18.09523 7.36116 7.10458 -0.002242 -0.001485 0.000614
18.40992 7.66832 10.00648 -0.002836 0.007322 0.006854
18.55819 5.12268 5.21675 -0.006064 -0.003578 0.008461
5.72648 10.01217 5.46105 0.003578 0.002180 0.002840
6.31117 11.60123 4.94592 0.003139 -0.001986 -0.002289
7.30527 10.90888 2.02802 0.002652 -0.005505 0.003223
7.47901 7.51899 4.84045 -0.002793 0.000424 -0.002874
8.58552 7.59869 3.45145 -0.005874 -0.003617 0.000836
6.83027 7.63846 3.18212 -0.000043 -0.004552 0.001119
2.93229 9.28417 2.35294 0.000900 0.002158 0.000968
3.26130 8.80558 4.03674 -0.002562 0.000803 -0.000382
4.39922 8.36265 2.74969 -0.004906 0.000257 0.001069
4.85418 11.73254 1.30803 -0.000478 -0.000508 0.002430
2.76301 11.72758 4.16569 0.010077 -0.000867 -0.003278
10.92995 11.22882 3.74999 -0.000925 -0.004657 0.013250
10.40264 12.00495 6.01440 -0.002942 -0.012187 -0.007845
13.83248 8.48793 5.89866 -0.004578 0.006320 -0.006104
13.17556 9.19172 3.65879 -0.000731 0.004615 0.007834
9.92468 7.50294 6.35988 0.000054 -0.001687 -0.002305
12.05269 7.80036 7.55342 0.001646 -0.001227 0.002292
9.04475 9.57003 8.08065 -0.005639 -0.002165 -0.003105
10.47267 9.85006 8.90520 -0.006476 -0.001126 -0.003401
14.45888 11.43143 4.51278 -0.008352 -0.003880 0.016311
13.94921 11.57665 6.10306 0.007379 0.002375 0.002917
19.60770 12.76460 8.70165 0.002902 0.004403 -0.001432
20.75277 12.35998 7.41758 0.001270 0.002263 -0.001667
18.84667 12.46844 4.91417 0.003621 0.001556 0.001886
16.83457 11.38053 8.70637 0.000826 0.000832 0.001162
16.16950 10.83910 7.14744 0.004174 -0.000401 0.003659
16.39801 12.57705 7.46026 0.001994 -0.004276 -0.000999
18.20927 16.48430 7.16236 -0.003176 0.009148 -0.003176
18.29436 15.58601 8.69696 0.002957 0.001258 -0.001393
17.26945 14.99273 7.37613 -0.002507 0.001664 -0.000915
19.77366 14.99897 4.70519 0.004267 -0.001253 -0.001006
21.09795 15.99525 7.83774 -0.001109 0.006916 0.006706
19.80150 8.30283 5.38262 0.003583 0.001866 -0.000883
20.63141 7.99548 7.65579 0.003854 -0.001466 0.004250
16.25435 5.73734 6.26946 0.001712 0.005983 0.000514
17.26319 7.23328 4.58255 0.000016 0.004833 -0.000515
16.23751 8.27846 8.79509 -0.003805 -0.006082 0.001498
16.84067 5.90319 8.87632 0.002801 -0.008123 -0.000167
18.60749 8.64073 10.22846 -0.002880 0.001715 -0.001284
19.22136 7.08770 10.20305 0.005687 -0.004657 0.002597
19.29561 5.34325 4.55168 0.000635 0.000918 -0.006895
18.84369 4.36519 5.83370 -0.006292 0.004926 -0.008880
-----------------------------------------------------------------------------------
total drift: -0.001465 -0.022400 -0.001806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5141972620 eV
energy without entropy= -383.5641977332 energy(sigma->0) = -383.53086409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 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 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 719.846
User time (sec): 642.769
System time (sec): 77.077
Elapsed time (sec): 721.402
Maximum memory used (kb): 1303344.
Average memory used (kb): N/A
Minor page faults: 403207
Major page faults: 0
Voluntary context switches: 14511