./iterations/neb0_image01_iter3_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:53:40
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 0.455- 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 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 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- 72 1.02 71 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 0.425 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 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 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 0.478- 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 0.522- 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 0.304- 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)
0.202506470 0.529179270 0.305678180
0.254477390 0.399017940 0.256811840
0.124278500 0.457973680 0.206922490
0.657682830 0.636629290 0.507020340
0.561085990 0.578934710 0.508150330
0.607743010 0.773738450 0.506883430
0.256439380 0.492198010 0.263827090
0.155809780 0.537685820 0.224680510
0.347901010 0.541404260 0.339875500
0.437096350 0.476940240 0.340694850
0.362265810 0.424279320 0.464317660
0.618187080 0.572811770 0.459098470
0.655329240 0.723278870 0.462161760
0.648505300 0.420185990 0.455487170
0.583600840 0.318782430 0.385099850
0.578514090 0.364686660 0.580085860
0.269068790 0.525407460 0.166071750
0.296414510 0.512460560 0.334832120
0.180312500 0.563481420 0.130389570
0.120462070 0.598851400 0.251554890
0.615928500 0.581063820 0.349455410
0.637888780 0.498029030 0.483382990
0.651014330 0.712531300 0.351703970
0.702938450 0.764635000 0.477837900
0.382653050 0.478482780 0.381521290
0.333146760 0.462117700 0.549734100
0.459070210 0.556670400 0.346855850
0.603162350 0.367983900 0.473612620
0.613703240 0.383444700 0.667060100
0.618658470 0.256082180 0.347833400
0.190897700 0.500576800 0.364161650
0.210333750 0.580008330 0.329862400
0.243501580 0.545406340 0.135333190
0.249324780 0.376064030 0.322685590
0.286205080 0.380020390 0.230023710
0.227706130 0.381912750 0.212112610
0.097758090 0.464134650 0.156871620
0.108745830 0.440204300 0.269098750
0.146689170 0.418165010 0.183296440
0.161834470 0.586596080 0.087171510
0.092090290 0.586482050 0.277641610
0.364292880 0.561366640 0.249985700
0.346767980 0.600250310 0.400961930
0.461096760 0.424524970 0.393291520
0.439192250 0.459624220 0.243889010
0.330776930 0.375123300 0.424065350
0.401726720 0.390051190 0.503635070
0.301520620 0.478582860 0.538798860
0.349158090 0.492482940 0.593747830
0.481915670 0.571594940 0.300851790
0.464892430 0.578816710 0.406836300
0.653547190 0.638176370 0.580112410
0.691741680 0.617826920 0.494574700
0.628225060 0.623443690 0.327639290
0.561261530 0.568969610 0.580274600
0.539008240 0.541995060 0.476358330
0.546665190 0.628904560 0.497312320
0.606992610 0.824159520 0.477506130
0.609803440 0.779249390 0.579820230
0.575675630 0.749558020 0.491682180
0.659050940 0.749919400 0.313751620
0.703290550 0.799678740 0.522453430
0.660048800 0.415111700 0.358744670
0.687685410 0.399788910 0.510275030
0.541844000 0.286760570 0.417969110
0.575452890 0.361636410 0.305505380
0.541316290 0.414077000 0.586283890
0.561292150 0.295272180 0.591805080
0.620290740 0.432030210 0.682005120
0.640725430 0.354329910 0.680146650
0.643278730 0.267142830 0.303562540
0.628209080 0.218314790 0.389061750
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)
0.20250647 0.52917927 0.30567818
0.25447739 0.39901794 0.25681184
0.12427850 0.45797368 0.20692249
0.65768283 0.63662929 0.50702034
0.56108599 0.57893471 0.50815033
0.60774301 0.77373845 0.50688343
0.25643938 0.49219801 0.26382709
0.15580978 0.53768582 0.22468051
0.34790101 0.54140426 0.33987550
0.43709635 0.47694024 0.34069485
0.36226581 0.42427932 0.46431766
0.61818708 0.57281177 0.45909847
0.65532924 0.72327887 0.46216176
0.64850530 0.42018599 0.45548717
0.58360084 0.31878243 0.38509985
0.57851409 0.36468666 0.58008586
0.26906879 0.52540746 0.16607175
0.29641451 0.51246056 0.33483212
0.18031250 0.56348142 0.13038957
0.12046207 0.59885140 0.25155489
0.61592850 0.58106382 0.34945541
0.63788878 0.49802903 0.48338299
0.65101433 0.71253130 0.35170397
0.70293845 0.76463500 0.47783790
0.38265305 0.47848278 0.38152129
0.33314676 0.46211770 0.54973410
0.45907021 0.55667040 0.34685585
0.60316235 0.36798390 0.47361262
0.61370324 0.38344470 0.66706010
0.61865847 0.25608218 0.34783340
0.19089770 0.50057680 0.36416165
0.21033375 0.58000833 0.32986240
0.24350158 0.54540634 0.13533319
0.24932478 0.37606403 0.32268559
0.28620508 0.38002039 0.23002371
0.22770613 0.38191275 0.21211261
0.09775809 0.46413465 0.15687162
0.10874583 0.44020430 0.26909875
0.14668917 0.41816501 0.18329644
0.16183447 0.58659608 0.08717151
0.09209029 0.58648205 0.27764161
0.36429288 0.56136664 0.24998570
0.34676798 0.60025031 0.40096193
0.46109676 0.42452497 0.39329152
0.43919225 0.45962422 0.24388901
0.33077693 0.37512330 0.42406535
0.40172672 0.39005119 0.50363507
0.30152062 0.47858286 0.53879886
0.34915809 0.49248294 0.59374783
0.48191567 0.57159494 0.30085179
0.46489243 0.57881671 0.40683630
0.65354719 0.63817637 0.58011241
0.69174168 0.61782692 0.49457470
0.62822506 0.62344369 0.32763929
0.56126153 0.56896961 0.58027460
0.53900824 0.54199506 0.47635833
0.54666519 0.62890456 0.49731232
0.60699261 0.82415952 0.47750613
0.60980344 0.77924939 0.57982023
0.57567563 0.74955802 0.49168218
0.65905094 0.74991940 0.31375162
0.70329055 0.79967874 0.52245343
0.66004880 0.41511170 0.35874467
0.68768541 0.39978891 0.51027503
0.54184400 0.28676057 0.41796911
0.57545289 0.36163641 0.30550538
0.54131629 0.41407700 0.58628389
0.56129215 0.29527218 0.59180508
0.62029074 0.43203021 0.68200512
0.64072543 0.35432991 0.68014665
0.64327873 0.26714283 0.30356254
0.62820908 0.21831479 0.38906175
position of ions in cartesian coordinates (Angst):
6.07519410 10.58358540 4.58517270
7.63432170 7.98035880 3.85217760
3.72835500 9.15947360 3.10383735
19.73048490 12.73258580 7.60530510
16.83257970 11.57869420 7.62225495
18.23229030 15.47476900 7.60325145
7.69318140 9.84396020 3.95740635
4.67429340 10.75371640 3.37020765
10.43703030 10.82808520 5.09813250
13.11289050 9.53880480 5.11042275
10.86797430 8.48558640 6.96476490
18.54561240 11.45623540 6.88647705
19.65987720 14.46557740 6.93242640
19.45515900 8.40371980 6.83230755
17.50802520 6.37564860 5.77649775
17.35542270 7.29373320 8.70128790
8.07206370 10.50814920 2.49107625
8.89243530 10.24921120 5.02248180
5.40937500 11.26962840 1.95584355
3.61386210 11.97702800 3.77332335
18.47785500 11.62127640 5.24183115
19.13666340 9.96058060 7.25074485
19.53042990 14.25062600 5.27555955
21.08815350 15.29270000 7.16756850
11.47959150 9.56965560 5.72281935
9.99440280 9.24235400 8.24601150
13.77210630 11.13340800 5.20283775
18.09487050 7.35967800 7.10418930
18.41109720 7.66889400 10.00590150
18.55975410 5.12164360 5.21750100
5.72693100 10.01153600 5.46242475
6.31001250 11.60016660 4.94793600
7.30504740 10.90812680 2.02999785
7.47974340 7.52128060 4.84028385
8.58615240 7.60040780 3.45035565
6.83118390 7.63825500 3.18168915
2.93274270 9.28269300 2.35307430
3.26237490 8.80408600 4.03648125
4.40067510 8.36330020 2.74944660
4.85503410 11.73192160 1.30757265
2.76270870 11.72964100 4.16462415
10.92878640 11.22733280 3.74978550
10.40303940 12.00500620 6.01442895
13.83290280 8.49049940 5.89937280
13.17576750 9.19248440 3.65833515
9.92330790 7.50246600 6.36098025
12.05180160 7.80102380 7.55452605
9.04561860 9.57165720 8.08198290
10.47474270 9.84965880 8.90621745
14.45747010 11.43189880 4.51277685
13.94677290 11.57633420 6.10254450
19.60641570 12.76352740 8.70168615
20.75225040 12.35653840 7.41862050
18.84675180 12.46887380 4.91458935
16.83784590 11.37939220 8.70411900
16.17024720 10.83990120 7.14537495
16.39995570 12.57809120 7.45968480
18.20977830 16.48319040 7.16259195
18.29410320 15.58498780 8.69730345
17.27026890 14.99116040 7.37523270
19.77152820 14.99838800 4.70627430
21.09871650 15.99357480 7.83680145
19.80146400 8.30223400 5.38117005
20.63056230 7.99577820 7.65412545
16.25532000 5.73521140 6.26953665
17.26358670 7.23272820 4.58258070
16.23948870 8.28154000 8.79425835
16.83876450 5.90544360 8.87707620
18.60872220 8.64060420 10.23007680
19.22176290 7.08659820 10.20219975
19.29836190 5.34285660 4.55343810
18.84627240 4.36629580 5.83592625
--------------------------------------------------------------------------------------------------------
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 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2376
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) : 0.1447230E+04 (-0.4419378E+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 = 13801.43405297
-Hartree energ DENC = -19320.09294002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72441595
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02425123
eigenvalues EBANDS = -1103.71011353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.22961878 eV
energy without entropy = 1447.20536755 energy(sigma->0) = 1447.22153503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223074E+04 (-0.1145914E+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 = 13801.43405297
-Hartree energ DENC = -19320.09294002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72441595
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03568235
eigenvalues EBANDS = -2326.79507278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15609065 eV
energy without entropy = 224.12040830 energy(sigma->0) = 224.14419653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872434E+03 (-0.5838086E+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 = 13801.43405297
-Hartree energ DENC = -19320.09294002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72441595
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03450297
eigenvalues EBANDS = -2914.03731770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08733366 eV
energy without entropy = -363.12183662 energy(sigma->0) = -363.09883464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042940E+02 (-0.7015382E+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 = 13801.43405297
-Hartree energ DENC = -19320.09294002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72441595
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923458
eigenvalues EBANDS = -2984.47144624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51673058 eV
energy without entropy = -433.55596516 energy(sigma->0) = -433.52980877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572035E+01 (-0.1569538E+01)
number of electron 184.0000066 magnetization
augmentation part 8.2863820 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -19320.09294002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72441595
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943684
eigenvalues EBANDS = -2986.04368362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08876570 eV
energy without entropy = -435.12820254 energy(sigma->0) = -435.10191132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598628E+02 (-0.1480667E+02)
number of electron 184.0000050 magnetization
augmentation part 6.3923850 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -19748.90054630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03938338
PAW double counting = 10121.31673206 -9975.82526026
entropy T*S EENTRO = 0.04850625
eigenvalues EBANDS = -2531.45706386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10249016 eV
energy without entropy = -389.15099642 energy(sigma->0) = -389.11865892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473015E+01 (-0.1355897E+01)
number of electron 184.0000047 magnetization
augmentation part 6.0997228 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -19891.73944307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25934167
PAW double counting = 15013.99480949 -14869.22353424
entropy T*S EENTRO = 0.02791184
eigenvalues EBANDS = -2392.62431970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62947545 eV
energy without entropy = -385.65738729 energy(sigma->0) = -385.63877939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478555E+01 (-0.2101064E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1963726 magnetization
Broyden mixing:
rms(total) = 0.43286E+00 rms(broyden)= 0.43278E+00
rms(prec ) = 0.45247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2739 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -19964.87494811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24878396
PAW double counting = 17229.31759915 -17084.75609561
entropy T*S EENTRO = 0.04075382
eigenvalues EBANDS = -2321.80277228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15092052 eV
energy without entropy = -384.19167433 energy(sigma->0) = -384.16450512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5419529E+00 (-0.1735557E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1676440 magnetization
Broyden mixing:
rms(total) = 0.13897E+00 rms(broyden)= 0.13880E+00
rms(prec ) = 0.15766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.2889 1.0826 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20047.71667345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45808019
PAW double counting = 18915.44552444 -18771.19333131
entropy T*S EENTRO = 0.02487621
eigenvalues EBANDS = -2242.30320229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60896765 eV
energy without entropy = -383.63384386 energy(sigma->0) = -383.61725972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6610251E-01 (-0.3407004E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1600663 magnetization
Broyden mixing:
rms(total) = 0.10519E+00 rms(broyden)= 0.10500E+00
rms(prec ) = 0.12206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.3096 1.0873 1.0329 0.7553 0.7553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20063.73614344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87031382
PAW double counting = 18973.44996318 -18829.16684461
entropy T*S EENTRO = 0.03251666
eigenvalues EBANDS = -2226.66842931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54286514 eV
energy without entropy = -383.57538180 energy(sigma->0) = -383.55370403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2590751E-01 (-0.2406434E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1553846 magnetization
Broyden mixing:
rms(total) = 0.98625E-01 rms(broyden)= 0.98429E-01
rms(prec ) = 0.11614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.2488 1.3247 1.0915 1.0915 0.9096 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20072.86036624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08296880
PAW double counting = 18999.05902508 -18854.75230680
entropy T*S EENTRO = 0.04034793
eigenvalues EBANDS = -2217.76238496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51695763 eV
energy without entropy = -383.55730556 energy(sigma->0) = -383.53040694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2491452E-01 (-0.2391558E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1588955 magnetization
Broyden mixing:
rms(total) = 0.86739E-01 rms(broyden)= 0.86473E-01
rms(prec ) = 0.10017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.0783 1.8662 1.0620 1.0620 0.7514 0.7514 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20087.46860498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30822484
PAW double counting = 18981.79410785 -18837.42954230
entropy T*S EENTRO = 0.04509749
eigenvalues EBANDS = -2203.41708456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49204310 eV
energy without entropy = -383.53714059 energy(sigma->0) = -383.50707560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1452532E-01 (-0.1660689E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1539506 magnetization
Broyden mixing:
rms(total) = 0.72408E-01 rms(broyden)= 0.72140E-01
rms(prec ) = 0.85354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.1318 2.1318 1.0976 1.0976 0.7638 0.7638 0.4381 0.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20097.64109608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49643611
PAW double counting = 18972.76354877 -18828.37510440
entropy T*S EENTRO = 0.04595040
eigenvalues EBANDS = -2193.44301115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47751778 eV
energy without entropy = -383.52346818 energy(sigma->0) = -383.49283458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1313106E-01 (-0.3188638E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1525375 magnetization
Broyden mixing:
rms(total) = 0.38720E-01 rms(broyden)= 0.38502E-01
rms(prec ) = 0.48954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.5852 2.5852 1.0979 1.0979 0.9260 0.9260 0.8500 0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20109.46182765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69354051
PAW double counting = 18966.96207153 -18822.54744363
entropy T*S EENTRO = 0.04386329
eigenvalues EBANDS = -2181.83034933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46438672 eV
energy without entropy = -383.50825001 energy(sigma->0) = -383.47900782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2556439E-02 (-0.1403856E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1501918 magnetization
Broyden mixing:
rms(total) = 0.25202E-01 rms(broyden)= 0.25099E-01
rms(prec ) = 0.32408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
3.0059 2.5784 1.1349 1.1349 1.1008 0.9324 0.9324 0.6008 0.4047 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20127.06169976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94886790
PAW double counting = 18944.17212441 -18799.72219448
entropy T*S EENTRO = 0.04493601
eigenvalues EBANDS = -2164.51962293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46183028 eV
energy without entropy = -383.50676629 energy(sigma->0) = -383.47680895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5651769E-02 (-0.8110210E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1489392 magnetization
Broyden mixing:
rms(total) = 0.20723E-01 rms(broyden)= 0.20682E-01
rms(prec ) = 0.25984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
3.4252 2.5260 1.1976 1.1976 0.9874 0.9874 0.8921 0.8921 0.7212 0.3980
0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20136.09118148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05096484
PAW double counting = 18928.45038980 -18783.99208484
entropy T*S EENTRO = 0.04679052
eigenvalues EBANDS = -2155.60811945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46748205 eV
energy without entropy = -383.51427257 energy(sigma->0) = -383.48307889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7473594E-02 (-0.2801379E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1484210 magnetization
Broyden mixing:
rms(total) = 0.16484E-01 rms(broyden)= 0.16426E-01
rms(prec ) = 0.20345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.6860 2.5115 1.3079 1.3079 1.0177 1.0177 1.0986 0.8085 0.8085 0.5906
0.4027 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20142.63438220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09774339
PAW double counting = 18914.38897747 -18769.92431949
entropy T*S EENTRO = 0.04897028
eigenvalues EBANDS = -2149.12770366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47495564 eV
energy without entropy = -383.52392593 energy(sigma->0) = -383.49127907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.8651876E-02 (-0.3104138E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1475825 magnetization
Broyden mixing:
rms(total) = 0.14866E-01 rms(broyden)= 0.14832E-01
rms(prec ) = 0.17638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
3.8393 2.5395 1.5381 1.5381 1.0747 1.0747 0.9913 0.9913 0.8547 0.8547
0.6054 0.4013 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20148.08171782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13130952
PAW double counting = 18908.75091222 -18764.28612295
entropy T*S EENTRO = 0.05091330
eigenvalues EBANDS = -2143.72466035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48360752 eV
energy without entropy = -383.53452082 energy(sigma->0) = -383.50057862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7999977E-02 (-0.5055919E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1482035 magnetization
Broyden mixing:
rms(total) = 0.17289E-01 rms(broyden)= 0.17238E-01
rms(prec ) = 0.18876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
4.1344 2.5367 2.0084 1.3018 1.0273 1.0273 1.0136 1.0136 0.7744 0.7744
0.4018 0.4018 0.5582 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20151.12669575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13439632
PAW double counting = 18908.90326222 -18764.43743096
entropy T*S EENTRO = 0.04926991
eigenvalues EBANDS = -2140.69016781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49160750 eV
energy without entropy = -383.54087741 energy(sigma->0) = -383.50803080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1947499E-02 (-0.1217888E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1482318 magnetization
Broyden mixing:
rms(total) = 0.12401E-01 rms(broyden)= 0.12396E-01
rms(prec ) = 0.13591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
4.5335 2.5737 2.1848 1.0335 1.0335 1.1910 1.0915 1.0915 0.7938 0.7938
0.6908 0.6908 0.4016 0.4016 0.5075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20152.79291318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14556783
PAW double counting = 18908.33738185 -18763.87124642
entropy T*S EENTRO = 0.04976949
eigenvalues EBANDS = -2139.03787313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49355500 eV
energy without entropy = -383.54332449 energy(sigma->0) = -383.51014483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2996270E-02 (-0.8240955E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1480054 magnetization
Broyden mixing:
rms(total) = 0.12545E-01 rms(broyden)= 0.12532E-01
rms(prec ) = 0.14094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
5.2101 2.7195 2.4049 1.2673 1.2673 1.2620 1.0513 1.0513 0.8544 0.8544
0.7127 0.7127 0.6126 0.6126 0.4016 0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20154.34233570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15372864
PAW double counting = 18908.67623596 -18764.20986298
entropy T*S EENTRO = 0.05027187
eigenvalues EBANDS = -2137.50034763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49655127 eV
energy without entropy = -383.54682314 energy(sigma->0) = -383.51330856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5490962E-02 (-0.7570332E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1478235 magnetization
Broyden mixing:
rms(total) = 0.60088E-02 rms(broyden)= 0.59827E-02
rms(prec ) = 0.67201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
5.8875 2.8164 2.3771 1.4478 1.3082 1.3082 1.0433 1.0433 0.9618 0.9618
0.7583 0.7583 0.4016 0.4016 0.5898 0.6263 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20156.02753664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15476977
PAW double counting = 18912.24228754 -18767.77542575
entropy T*S EENTRO = 0.04970000
eigenvalues EBANDS = -2135.82159572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50204223 eV
energy without entropy = -383.55174223 energy(sigma->0) = -383.51860889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3451871E-02 (-0.2049786E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1476918 magnetization
Broyden mixing:
rms(total) = 0.36197E-02 rms(broyden)= 0.36166E-02
rms(prec ) = 0.41623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
6.5646 3.0538 2.3890 1.3992 1.3992 1.5263 1.1533 1.1533 1.0279 1.0279
0.6904 0.6904 0.8322 0.6586 0.6586 0.6097 0.4016 0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20156.92330360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15405113
PAW double counting = 18912.95566551 -18768.48799940
entropy T*S EENTRO = 0.04987979
eigenvalues EBANDS = -2134.92954609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50549410 eV
energy without entropy = -383.55537389 energy(sigma->0) = -383.52212070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3354324E-02 (-0.1451782E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1476562 magnetization
Broyden mixing:
rms(total) = 0.19913E-02 rms(broyden)= 0.19884E-02
rms(prec ) = 0.23613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
7.1650 3.3772 2.3481 2.3481 1.4612 1.4612 1.1097 1.1097 0.9524 0.9524
0.9339 0.9339 0.7185 0.7185 0.4016 0.4016 0.6047 0.6382 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20157.58191275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15065626
PAW double counting = 18914.44960770 -18769.98121898
entropy T*S EENTRO = 0.04992664
eigenvalues EBANDS = -2134.27166585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50884842 eV
energy without entropy = -383.55877506 energy(sigma->0) = -383.52549064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2368314E-02 (-0.1961303E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1477812 magnetization
Broyden mixing:
rms(total) = 0.25688E-02 rms(broyden)= 0.25588E-02
rms(prec ) = 0.28587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
7.5154 3.7183 2.3767 2.3767 1.4589 1.4589 1.1136 1.1136 1.1018 1.1018
0.9516 0.9516 0.7077 0.7077 0.8421 0.4016 0.4016 0.6011 0.6371 0.6371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20157.86122277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14625563
PAW double counting = 18915.06132651 -18770.59224384
entropy T*S EENTRO = 0.05017240
eigenvalues EBANDS = -2133.99126323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51121674 eV
energy without entropy = -383.56138914 energy(sigma->0) = -383.52794087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9241148E-03 (-0.5660811E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1476227 magnetization
Broyden mixing:
rms(total) = 0.19330E-02 rms(broyden)= 0.19291E-02
rms(prec ) = 0.21051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
7.6424 3.7520 2.4097 2.4097 1.4442 1.4442 1.3082 1.0416 1.0416 1.1089
1.1089 0.7194 0.7194 0.8287 0.8287 0.8428 0.4016 0.4016 0.6054 0.6331
0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20157.97207479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14488034
PAW double counting = 18915.37972885 -18770.91108799
entropy T*S EENTRO = 0.05010852
eigenvalues EBANDS = -2133.87945435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51214085 eV
energy without entropy = -383.56224938 energy(sigma->0) = -383.52884369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3875901E-03 (-0.1374269E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1476000 magnetization
Broyden mixing:
rms(total) = 0.94281E-03 rms(broyden)= 0.94147E-03
rms(prec ) = 0.10721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
7.7943 4.3778 2.2639 2.2639 2.2504 1.4433 1.4433 1.0681 1.0681 1.1176
1.1176 0.9528 0.9528 0.7176 0.7176 0.8498 0.8498 0.4016 0.4016 0.6040
0.6398 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.00649479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14447865
PAW double counting = 18915.28016634 -18770.81151458
entropy T*S EENTRO = 0.05005962
eigenvalues EBANDS = -2133.84498224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51252844 eV
energy without entropy = -383.56258806 energy(sigma->0) = -383.52921498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5523868E-03 (-0.3571854E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1476360 magnetization
Broyden mixing:
rms(total) = 0.59002E-03 rms(broyden)= 0.58630E-03
rms(prec ) = 0.65956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
8.0276 4.5925 2.4392 2.4392 2.3083 1.4888 1.4888 1.0617 1.0617 1.1193
1.1193 0.9643 0.9643 0.7190 0.7190 0.8521 0.8521 0.4016 0.4016 0.7675
0.6046 0.6399 0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.05007521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14313603
PAW double counting = 18915.46168320 -18770.99323146
entropy T*S EENTRO = 0.04999211
eigenvalues EBANDS = -2133.80034407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51308083 eV
energy without entropy = -383.56307294 energy(sigma->0) = -383.52974487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1629822E-03 (-0.3721318E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1476227 magnetization
Broyden mixing:
rms(total) = 0.50414E-03 rms(broyden)= 0.50390E-03
rms(prec ) = 0.55177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
8.3359 4.9929 2.6997 2.6997 1.8446 1.5146 1.5146 1.5293 1.0161 1.0161
1.0842 1.0842 0.9726 0.9726 0.7179 0.7179 0.9442 0.8100 0.8100 0.4016
0.4016 0.6040 0.6402 0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.08528931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14317034
PAW double counting = 18915.29834393 -18770.82997264
entropy T*S EENTRO = 0.04999866
eigenvalues EBANDS = -2133.76525336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51324381 eV
energy without entropy = -383.56324247 energy(sigma->0) = -383.52991003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1325824E-03 (-0.4750532E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1476104 magnetization
Broyden mixing:
rms(total) = 0.35340E-03 rms(broyden)= 0.35296E-03
rms(prec ) = 0.38745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
8.4216 5.5238 2.9168 2.4563 1.7683 1.7683 1.5071 1.5071 1.0822 1.0822
1.0934 1.0934 0.9649 0.9649 0.7181 0.7181 1.0010 1.0010 0.8603 0.8603
0.4016 0.4016 0.6041 0.6389 0.6389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.10553443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14294417
PAW double counting = 18915.10493643 -18770.63652792
entropy T*S EENTRO = 0.05000569
eigenvalues EBANDS = -2133.74495890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51337639 eV
energy without entropy = -383.56338209 energy(sigma->0) = -383.53004496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6927070E-04 (-0.2258251E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1476025 magnetization
Broyden mixing:
rms(total) = 0.26978E-03 rms(broyden)= 0.26942E-03
rms(prec ) = 0.30108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
8.5233 5.8182 2.7542 2.7542 1.9825 1.7729 1.7729 1.5013 1.5013 1.0424
1.0424 1.2014 1.2014 0.9603 0.9603 0.7179 0.7179 1.0358 0.4016 0.4016
0.9219 0.8087 0.8087 0.6041 0.6394 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.11200313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14301060
PAW double counting = 18915.18964270 -18770.72125787
entropy T*S EENTRO = 0.05001621
eigenvalues EBANDS = -2133.73861273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51344567 eV
energy without entropy = -383.56346187 energy(sigma->0) = -383.53011773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5507271E-04 (-0.1966875E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1475991 magnetization
Broyden mixing:
rms(total) = 0.19296E-03 rms(broyden)= 0.19214E-03
rms(prec ) = 0.21296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6484
8.5904 6.1108 3.3111 2.5385 2.3063 2.3063 1.5758 1.5758 1.2245 1.2245
1.0547 1.0547 1.0805 1.0805 0.9650 0.9650 0.7179 0.7179 1.0262 0.4016
0.4016 0.8017 0.7961 0.7961 0.6041 0.6394 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.12413690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14303290
PAW double counting = 18915.14504158 -18770.67664144
entropy T*S EENTRO = 0.05001729
eigenvalues EBANDS = -2133.72657274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51350074 eV
energy without entropy = -383.56351803 energy(sigma->0) = -383.53017317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1353094E-04 (-0.7457275E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1476025 magnetization
Broyden mixing:
rms(total) = 0.14519E-03 rms(broyden)= 0.14489E-03
rms(prec ) = 0.15806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.6925 6.1366 3.2113 2.6278 2.5124 2.5124 1.6216 1.6216 1.2018 1.2018
1.0981 1.0981 1.1078 1.1078 0.9868 0.9868 0.7178 0.7178 0.4016 0.4016
0.9926 0.8764 0.8764 0.8376 0.8376 0.6041 0.6395 0.6395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.12845152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14301793
PAW double counting = 18915.10686120 -18770.63844236
entropy T*S EENTRO = 0.05001538
eigenvalues EBANDS = -2133.72227347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351427 eV
energy without entropy = -383.56352965 energy(sigma->0) = -383.53018606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1023413E-04 (-0.5298176E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1476053 magnetization
Broyden mixing:
rms(total) = 0.11062E-03 rms(broyden)= 0.11023E-03
rms(prec ) = 0.12296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
8.8063 6.6460 4.1428 2.5605 2.3565 2.3565 1.7955 1.5513 1.5513 1.2397
1.2397 1.0441 1.0441 1.1351 1.1351 0.9780 0.9780 0.7179 0.7179 0.4016
0.4016 0.9495 0.9495 0.8184 0.8184 0.8164 0.6394 0.6394 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.13142592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14297743
PAW double counting = 18915.07403960 -18770.60560925
entropy T*S EENTRO = 0.05000728
eigenvalues EBANDS = -2133.71927221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352450 eV
energy without entropy = -383.56353179 energy(sigma->0) = -383.53019360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9298854E-05 (-0.4796698E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1476053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.43405297
-Hartree energ DENC = -20158.13470783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14303821
PAW double counting = 18915.03068001 -18770.56224214
entropy T*S EENTRO = 0.05001585
eigenvalues EBANDS = -2133.71607646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353380 eV
energy without entropy = -383.56354965 energy(sigma->0) = -383.53020575
--------------------------------------------------------------------------------------------------------
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 -57.5923 2 -57.4342 3 -57.9719 4 -57.6507 5 -57.5626
6 -58.0247 7 -93.0774 8 -93.5287 9 -93.0595 10 -92.7933
11 -92.7833 12 -93.1725 13 -93.5776 14 -93.1373 15 -92.8340
16 -92.7994 17 -79.3775 18 -79.7194 19 -80.4369 20 -80.2494
21 -79.4965 22 -79.8085 23 -80.5030 24 -80.3008 25 -71.9830
26 -72.2376 27 -72.2534 28 -71.9483 29 -72.1614 30 -72.3410
31 -41.7081 32 -41.6143 33 -43.4210 34 -41.2294 35 -41.1847
36 -41.2893 37 -41.7683 38 -41.8033 39 -41.7394 40 -44.7598
41 -44.6939 42 -39.7639 43 -39.7357 44 -39.6979 45 -39.7688
46 -39.7320 47 -39.8129 48 -42.9284 49 -42.9486 50 -42.9254
51 -42.9626 52 -41.7663 53 -41.6798 54 -43.5329 55 -41.3711
56 -41.3058 57 -41.4443 58 -41.8220 59 -41.8495 60 -41.7962
61 -44.8266 62 -44.7430 63 -39.9196 64 -39.8479 65 -39.8575
66 -39.8376 67 -39.7478 68 -39.8055 69 -42.9190 70 -42.9221
71 -43.0436 72 -43.0640
E-fermi : -5.1924 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0665 2.00000
2 -25.0122 2.00000
3 -24.5182 2.00000
4 -24.4553 2.00000
5 -24.1524 2.00000
6 -24.0697 2.00000
7 -23.6430 2.00000
8 -23.5377 2.00000
9 -20.5260 2.00000
10 -20.5104 2.00000
11 -20.3406 2.00000
12 -20.3245 2.00000
13 -19.5593 2.00000
14 -19.5392 2.00000
15 -17.2960 2.00000
16 -17.2338 2.00000
17 -16.7992 2.00000
18 -16.7067 2.00000
19 -16.3912 2.00000
20 -16.2835 2.00000
21 -13.7138 2.00000
22 -13.5983 2.00000
23 -13.3721 2.00000
24 -13.2344 2.00000
25 -12.8112 2.00000
26 -12.7721 2.00000
27 -12.5666 2.00000
28 -12.5161 2.00000
29 -12.2663 2.00000
30 -12.1393 2.00000
31 -11.7037 2.00000
32 -11.6268 2.00000
33 -11.4519 2.00000
34 -11.3639 2.00000
35 -11.3197 2.00000
36 -11.3157 2.00000
37 -10.5641 2.00000
38 -10.5206 2.00000
39 -10.2450 2.00000
40 -10.1798 2.00000
41 -10.0088 2.00000
42 -9.9288 2.00000
43 -9.8534 2.00000
44 -9.7884 2.00000
45 -9.6607 2.00000
46 -9.6312 2.00000
47 -9.5586 2.00000
48 -9.4855 2.00000
49 -9.4581 2.00000
50 -9.3910 2.00000
51 -9.2728 2.00000
52 -9.1706 2.00000
53 -9.1610 2.00000
54 -9.1007 2.00000
55 -9.0872 2.00000
56 -8.9523 2.00000
57 -8.8014 2.00000
58 -8.7260 2.00000
59 -8.6500 2.00000
60 -8.6362 2.00000
61 -8.4750 2.00000
62 -8.4495 2.00000
63 -8.2257 2.00000
64 -8.1974 2.00000
65 -8.1076 2.00000
66 -8.0777 2.00000
67 -7.9331 2.00000
68 -7.9289 2.00000
69 -7.8631 2.00000
70 -7.7957 2.00000
71 -7.5334 2.00000
72 -7.4724 2.00000
73 -7.4297 2.00000
74 -7.3566 2.00000
75 -7.1995 2.00000
76 -7.1044 2.00000
77 -7.0789 2.00000
78 -7.0498 2.00000
79 -6.8756 2.00000
80 -6.8621 2.00000
81 -6.7665 2.00000
82 -6.7370 2.00000
83 -6.7058 2.00000
84 -6.5727 2.00000
85 -6.0998 2.00000
86 -6.0426 2.00000
87 -5.9611 2.00000
88 -5.9007 2.00001
89 -5.4022 2.05900
90 -5.4001 2.05729
91 -5.3501 1.97393
92 -5.3296 1.90977
93 -0.8354 -0.00000
94 -0.7686 -0.00000
95 -0.3734 -0.00000
96 -0.3477 -0.00000
97 -0.2084 -0.00000
98 -0.1102 -0.00000
99 -0.0659 -0.00000
100 -0.0435 -0.00000
101 0.1385 0.00000
102 0.2365 0.00000
103 0.2834 0.00000
104 0.3336 0.00000
105 0.3711 0.00000
106 0.4079 0.00000
107 0.5095 0.00000
108 0.5212 0.00000
109 0.5402 0.00000
110 0.5971 0.00000
111 0.6341 0.00000
112 0.6606 0.00000
113 0.6724 0.00000
114 0.6975 0.00000
115 0.7516 0.00000
116 0.7594 0.00000
117 0.7982 0.00000
118 0.8164 0.00000
119 0.8283 0.00000
120 0.8448 0.00000
121 0.9059 0.00000
122 0.9152 0.00000
123 0.9249 0.00000
124 1.0296 0.00000
125 1.0493 0.00000
126 1.0810 0.00000
127 1.0982 0.00000
128 1.1132 0.00000
129 1.1419 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 -0.001 -0.006 -0.014 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 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.102 0.204 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -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 5065.32818 3577.77102 5158.32197 589.93639 -453.25363 1367.12690
Hartree 7062.94747 5705.94412 7389.24247 491.20666 -380.21819 1324.06941
E(xc) -723.80733 -724.02767 -723.84699 0.27904 -0.29767 -0.11339
Local -14120.06451-11272.79537-14514.51647 -1073.06197 811.83239 -2693.02654
n-local -65.32826 -63.02243 -64.64256 0.04720 -0.27235 -1.21032
augment 10.96159 10.21505 10.06971 -0.36933 1.46701 -0.06245
Kinetic 2745.91149 2742.04934 2721.30869 -7.82236 20.67685 3.21941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2886233 -11.1031941 -11.3004319 0.2156243 -0.0655957 0.0030206
in kB -2.0095974 -1.9765873 -2.0116995 0.0383854 -0.0116773 0.0005377
external PRESSURE = -1.9992947 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.308E+02 -.107E+03 -.924E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.146E-04 0.676E-05 0.119E-04
0.522E+02 0.182E+03 0.274E+02 -.519E+02 -.179E+03 -.271E+02 -.305E+00 -.302E+01 -.267E+00 0.594E-04 -.427E-04 -.552E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.247E+00 -.221E-04 0.153E-04 -.106E-04
-.123E+03 -.278E+02 -.104E+03 0.121E+03 0.280E+02 0.102E+03 0.266E+01 -.176E+00 0.258E+01 -.516E-04 -.288E-04 0.698E-05
0.885E+02 -.527E+02 -.857E+02 -.856E+02 0.521E+02 0.844E+02 -.284E+01 0.550E+00 0.125E+01 -.105E-03 0.283E-05 -.441E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.221E+01 0.166E+01 0.125E+01 -.170E-04 -.901E-04 0.536E-04
0.785E+02 0.548E+02 -.150E+01 -.807E+02 -.566E+02 -.753E-01 0.217E+01 0.182E+01 0.158E+01 0.341E-04 -.225E-04 -.558E-04
0.112E+03 0.230E+02 -.220E+02 -.113E+03 -.259E+02 0.236E+02 0.148E+00 0.288E+01 -.162E+01 -.308E-04 0.170E-04 -.153E-04
-.317E+02 -.159E+03 0.261E+02 0.334E+02 0.162E+03 -.272E+02 -.163E+01 -.245E+01 0.119E+01 0.363E-03 0.694E-04 -.130E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.989E+00 0.872E+00 0.275E-03 0.440E-03 0.958E-05
0.907E+01 0.162E+03 -.742E+02 -.925E+01 -.164E+03 0.755E+02 0.181E+00 0.217E+01 -.138E+01 0.422E-03 -.137E-03 -.517E-03
-.241E+02 -.478E+02 -.467E+02 0.223E+02 0.505E+02 0.471E+02 0.178E+01 -.278E+01 -.363E+00 -.545E-04 0.121E-05 0.588E-04
-.374E+02 -.867E+02 -.565E+02 0.353E+02 0.863E+02 0.591E+02 0.206E+01 0.403E+00 -.262E+01 -.644E-04 -.874E-04 -.337E-05
-.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.218E+01 0.147E+01 0.104E-04 0.143E-04 -.132E-04
0.600E+02 0.958E+02 0.863E+02 -.618E+02 -.961E+02 -.879E+02 0.182E+01 0.334E+00 0.158E+01 -.437E-04 0.992E-04 0.655E-04
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.997E+02 0.139E+01 0.194E+00 -.195E+01 0.178E-04 0.412E-04 -.112E-03
-.934E+02 -.655E+02 0.260E+03 0.129E+03 0.630E+02 -.270E+03 -.361E+02 0.251E+01 0.104E+02 0.737E-04 -.199E-04 -.425E-04
0.663E+02 -.557E+02 -.104E+03 -.732E+02 0.528E+02 0.122E+03 0.694E+01 0.288E+01 -.177E+02 0.194E-03 0.291E-04 -.216E-03
0.581E+02 -.111E+03 0.242E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.194E-04 -.349E-04 -.646E-04
0.227E+03 -.228E+03 -.516E+02 -.211E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.863E+01 -.318E-04 0.809E-05 0.764E-04
-.201E+02 0.263E+02 0.288E+03 0.497E+01 -.551E+02 -.307E+03 0.152E+02 0.288E+02 0.187E+02 -.687E-04 0.318E-04 0.830E-05
-.192E+03 0.455E+02 -.829E+02 0.198E+03 -.436E+02 0.976E+02 -.528E+01 -.182E+01 -.147E+02 0.729E-05 0.173E-04 -.601E-04
-.790E+02 -.116E+03 0.249E+03 0.682E+02 0.832E+02 -.254E+03 0.108E+02 0.327E+02 0.559E+01 -.488E-04 -.112E-03 -.861E-04
-.304E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.473E+01 -.264E+02 0.139E+02 0.233E+02 -.141E-03 -.107E-03 0.524E-04
-.184E+02 0.486E+02 -.580E+01 0.183E+02 -.503E+02 0.615E+01 0.109E+00 0.165E+01 -.340E+00 0.657E-03 0.209E-03 -.333E-03
0.900E+02 0.405E+02 -.200E+03 -.889E+02 -.558E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.171E-03 0.323E-03 -.234E-03
-.130E+02 -.121E+03 0.601E+02 -.797E+00 0.121E+03 -.647E+02 0.138E+02 -.213E+00 0.467E+01 -.329E-03 0.172E-03 -.185E-03
-.285E+02 0.124E+03 0.294E+00 0.275E+02 -.125E+03 0.129E+00 0.108E+01 0.640E+00 -.427E+00 0.691E-05 0.207E-04 -.283E-04
-.603E+02 0.765E+02 -.208E+03 0.470E+02 -.818E+02 0.214E+03 0.133E+02 0.529E+01 -.605E+01 0.103E-03 0.866E-04 -.988E-04
-.679E+02 0.180E+03 0.986E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.119E+01 0.592E+01 -.182E-05 0.995E-04 0.799E-04
0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.179E-04 0.794E-06 0.193E-04
0.795E+01 -.737E+02 -.428E+02 -.682E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.387E-05 0.170E-04 0.118E-04
0.443E+02 -.461E+02 0.772E+02 -.505E+02 0.495E+02 -.812E+02 0.615E+01 -.333E+01 0.394E+01 -.494E-05 0.481E-05 -.192E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.933E-05 -.144E-04 -.155E-04
-.376E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.189E+01 0.197E+01 0.200E-04 -.144E-04 -.117E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.131E-04 -.125E-04 -.135E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.295E-05 0.335E-05 -.447E-05
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.694E-05 0.710E-05 0.581E-05
0.187E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.467E-05 0.593E-05 -.579E-05
0.632E+02 -.602E+02 0.932E+02 -.677E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.101E-04 -.130E-04 -.262E-05
0.112E+03 0.325E+00 -.450E+02 -.119E+03 -.220E+01 0.483E+02 0.736E+01 0.187E+01 -.337E+01 0.372E-05 0.285E-05 0.122E-04
-.141E+02 -.342E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.864E+00 0.286E+01 0.800E-04 -.224E-05 0.247E-04
0.636E+01 -.625E+02 -.269E+02 -.642E+01 0.649E+02 0.288E+02 0.604E-01 -.245E+01 -.189E+01 0.703E-04 0.138E-04 -.328E-04
-.168E+02 0.409E+02 -.861E+01 0.183E+02 -.430E+02 0.102E+02 -.148E+01 0.214E+01 -.160E+01 -.101E-04 0.786E-04 -.456E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.727E+00 0.299E+01 0.277E-04 0.673E-04 0.789E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.219E+00 0.195E+01 0.205E+01 0.125E+01 0.325E-04 -.415E-04 -.824E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.935E-04 -.650E-05 -.697E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.214E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.229E-03 0.109E-03 -.517E-04
-.198E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.420E+01 -.474E+01 0.149E-03 0.186E-03 0.147E-03
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.407E+02 -.718E+02 -.479E+01 -.216E+01 0.494E+01 -.182E-03 -.666E-04 0.159E-03
-.566E+01 -.537E+02 -.598E+02 0.682E+01 0.569E+02 0.661E+02 -.115E+01 -.318E+01 -.633E+01 -.459E-04 -.102E-03 -.228E-03
-.194E+02 -.999E+01 -.855E+02 0.188E+02 0.101E+02 0.908E+02 0.551E+00 -.102E+00 -.523E+01 -.139E-04 0.823E-07 0.934E-07
-.926E+02 0.164E+02 -.780E+01 0.975E+02 -.182E+02 0.695E+01 -.489E+01 0.182E+01 0.844E+00 -.192E-04 -.699E-05 -.248E-05
-.349E+02 -.622E+02 0.740E+02 0.379E+02 0.691E+02 -.769E+02 -.297E+01 -.688E+01 0.288E+01 0.143E-04 0.521E-04 -.222E-04
0.162E+02 -.331E+01 -.799E+02 -.163E+02 0.231E+01 0.852E+02 0.246E-01 0.999E+00 -.529E+01 -.171E-04 0.143E-04 -.211E-04
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.416E-04 0.201E-04 -.298E-04
0.424E+02 -.632E+02 -.929E+01 -.446E+02 0.680E+02 0.851E+01 0.214E+01 -.482E+01 0.777E+00 -.225E-04 -.268E-04 -.968E-05
0.115E+02 -.816E+02 0.139E+02 -.116E+02 0.865E+02 -.160E+02 0.167E+00 -.493E+01 0.213E+01 -.402E-05 -.257E-04 0.102E-04
0.472E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.231E+00 -.556E+00 -.533E+01 -.521E-05 -.176E-04 0.267E-04
0.626E+02 -.139E+02 -.375E+00 -.673E+02 0.116E+02 -.727E+00 0.474E+01 0.232E+01 0.110E+01 -.952E-05 -.255E-04 0.758E-05
-.350E+02 -.886E+02 0.866E+02 0.370E+02 0.949E+02 -.916E+02 -.205E+01 -.627E+01 0.504E+01 -.103E-04 -.267E-04 -.124E-04
-.366E+02 -.901E+02 -.710E+02 0.370E+02 0.962E+02 0.767E+02 -.339E+00 -.605E+01 -.568E+01 -.176E-04 -.249E-05 0.340E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.726E+00 0.157E+00 0.298E+01 0.127E-04 0.106E-04 0.976E-05
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.768E-05 0.390E-05 -.152E-04
0.384E+02 0.423E+02 -.581E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 -.883E-05 0.181E-04 -.397E-05
0.820E+01 0.483E+00 0.514E+02 -.874E+01 0.130E+01 -.539E+02 0.538E+00 -.179E+01 0.249E+01 -.159E-04 0.181E-04 0.189E-04
0.395E+02 -.361E+01 -.262E+02 -.418E+02 0.562E+01 0.264E+02 0.231E+01 -.201E+01 -.195E+00 -.192E-05 0.180E-04 -.207E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.250E+02 0.110E+01 0.286E+01 -.392E+00 0.854E-05 0.187E-04 -.260E-04
-.273E+02 -.581E+02 -.546E+02 0.286E+02 0.650E+02 0.563E+02 -.133E+01 -.687E+01 -.167E+01 0.421E-05 0.123E-04 -.177E-04
-.748E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.494E-05 0.173E-04 -.274E-04
-.695E+02 0.113E+02 0.645E+02 0.746E+02 -.978E+01 -.693E+02 -.515E+01 -.153E+01 0.477E+01 0.263E-04 0.267E-04 0.484E-05
-.344E+02 0.827E+02 -.332E+02 0.364E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.831E-05 0.448E-05 0.262E-04
-----------------------------------------------------------------------------------------------
0.392E+02 -.583E+02 -.318E+02 0.142E-12 -.114E-12 -.497E-13 -.392E+02 0.583E+02 0.318E+02 0.129E-02 0.135E-02 -.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07519 10.58359 4.58517 -0.002752 0.002622 -0.006935
7.63432 7.98036 3.85218 0.004166 -0.001207 0.001179
3.72836 9.15947 3.10384 -0.000219 -0.004295 -0.000268
19.73048 12.73259 7.60531 -0.003258 0.006487 0.003810
16.83258 11.57869 7.62225 -0.001274 0.000684 -0.001328
18.23229 15.47477 7.60325 -0.001078 -0.005724 0.001709
7.69318 9.84396 3.95741 0.001649 0.006283 0.003606
4.67429 10.75372 3.37021 -0.002343 0.001272 -0.001306
10.43703 10.82809 5.09813 0.002842 -0.002420 0.000402
13.11289 9.53880 5.11042 0.000711 -0.002970 0.000488
10.86797 8.48559 6.96476 0.002713 0.004975 -0.002473
18.54561 11.45624 6.88648 0.000832 -0.007452 0.005776
19.65988 14.46558 6.93243 -0.011877 -0.004083 -0.003441
19.45516 8.40372 6.83231 0.004370 -0.001896 0.002293
17.50803 6.37565 5.77650 0.004228 0.001670 -0.000430
17.35542 7.29373 8.70129 -0.002757 -0.001511 0.004677
8.07206 10.50815 2.49108 -0.002455 -0.013748 0.004759
8.89244 10.24921 5.02248 0.000215 -0.009443 -0.011976
5.40937 11.26963 1.95584 0.004929 -0.007002 -0.000203
3.61386 11.97703 3.77332 0.015668 -0.005532 0.002692
18.47786 11.62128 5.24183 0.008226 0.007852 -0.004906
19.13666 9.96058 7.25074 0.005509 0.015818 0.005506
19.53043 14.25063 5.27556 0.020319 -0.001650 -0.004645
21.08815 15.29270 7.16757 -0.001899 0.011955 -0.001253
11.47959 9.56966 5.72282 0.001994 0.006067 0.001499
9.99440 9.24235 8.24601 -0.008759 -0.010986 -0.010269
13.77211 11.13341 5.20284 -0.009685 -0.005127 0.030090
18.09487 7.35968 7.10419 0.002562 0.002198 -0.004251
18.41110 7.66889 10.00590 -0.001779 -0.011951 -0.000766
18.55975 5.12164 5.21750 -0.002646 0.014532 -0.012507
5.72693 10.01154 5.46242 -0.001391 -0.002233 -0.002162
6.31001 11.60017 4.94794 0.005285 0.004567 -0.004095
7.30505 10.90813 2.03000 -0.003698 0.005860 -0.009122
7.47974 7.52128 4.84028 -0.000267 -0.004644 -0.004928
8.58615 7.60041 3.45036 -0.004616 -0.004583 0.005291
6.83118 7.63825 3.18169 -0.001709 0.000590 0.002587
2.93274 9.28269 2.35307 -0.001481 0.004340 -0.001016
3.26237 8.80409 4.03648 -0.001546 0.003597 0.000615
4.40068 8.36330 2.74945 -0.003971 0.001815 0.001922
4.85503 11.73192 1.30757 -0.004575 0.002851 -0.000482
2.76271 11.72964 4.16462 -0.008314 -0.006147 0.006635
10.92879 11.22733 3.74979 0.000320 0.002293 0.003967
10.40304 12.00501 6.01443 0.000565 -0.002224 -0.002503
13.83290 8.49050 5.89937 -0.002401 -0.002536 -0.003709
13.17577 9.19248 3.65834 -0.000491 -0.001760 0.003984
9.92331 7.50247 6.36098 0.002395 0.001407 -0.000790
12.05180 7.80102 7.55453 0.003181 -0.003263 -0.001580
9.04562 9.57166 8.08198 0.002627 -0.001810 0.000774
10.47474 9.84966 8.90622 -0.003137 0.006204 0.002433
14.45747 11.43190 4.51278 0.013355 0.005446 -0.006894
13.94677 11.57633 6.10254 0.005135 -0.003903 -0.016984
19.60642 12.76353 8.70169 0.004200 0.000675 -0.004954
20.75225 12.35654 7.41862 0.004418 0.006920 -0.001093
18.84675 12.46887 4.91459 -0.003763 -0.006866 0.000296
16.83785 11.37939 8.70412 -0.008597 0.001852 0.011295
16.17025 10.83990 7.14537 -0.001338 -0.000006 0.004524
16.39996 12.57809 7.45968 -0.004518 -0.003861 0.002095
18.20978 16.48319 7.16259 -0.001608 0.007266 -0.003386
18.29410 15.58499 8.69730 -0.000912 0.002570 0.002702
17.27027 14.99116 7.37523 0.004179 0.005598 0.002618
19.77153 14.99839 4.70627 0.003606 0.000600 -0.002600
21.09872 15.99357 7.83680 -0.000085 0.002470 0.000040
19.80146 8.30223 5.38117 -0.000619 0.000201 0.001374
20.63056 7.99578 7.65413 0.003690 -0.001631 0.004738
16.25532 5.73521 6.26954 -0.003520 0.003496 -0.000408
17.26359 7.23273 4.58258 -0.000569 -0.001036 0.001690
16.23949 8.28154 8.79426 -0.005250 -0.004471 0.002017
16.83876 5.90544 8.87708 0.003327 -0.006492 -0.000887
18.60872 8.64060 10.23008 -0.000073 0.006512 -0.001645
19.22176 7.08660 10.20220 -0.002720 0.005604 0.001984
19.29836 5.34286 4.55344 -0.010887 -0.000301 0.001256
18.84627 4.36630 5.83593 -0.002379 -0.010385 0.002876
-----------------------------------------------------------------------------------
total drift: -0.002952 -0.010888 -0.009470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135338017 eV
energy without entropy= -383.5635496490 energy(sigma->0) = -383.53020575
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 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 2.193 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 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 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
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 91.90
total amount of memory used by VASP MPI-rank0 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 724.194
User time (sec): 648.196
System time (sec): 75.998
Elapsed time (sec): 726.720
Maximum memory used (kb): 1307436.
Average memory used (kb): N/A
Minor page faults: 409360
Major page faults: 0
Voluntary context switches: 13609