./iterations/neb0_image01_iter21_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:35:59
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 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 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 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 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- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 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 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 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)
0.202514410 0.529201320 0.305633450
0.254474940 0.399003660 0.256834310
0.124264340 0.457964810 0.206919040
0.657678940 0.636676540 0.507020180
0.561077150 0.578923140 0.508204900
0.607737250 0.773760060 0.506884470
0.256439400 0.492191960 0.263824310
0.155816050 0.537662690 0.224670510
0.347908890 0.541352500 0.339894340
0.437096080 0.476933550 0.340714450
0.362282040 0.424303240 0.464292580
0.618196670 0.572802130 0.459132680
0.655295210 0.723291450 0.462120150
0.648530560 0.420209870 0.455539820
0.583611330 0.318824380 0.385090980
0.578498640 0.364649350 0.580135810
0.269022350 0.525301460 0.166025050
0.296443950 0.512384210 0.334714460
0.180315920 0.563431430 0.130332730
0.120487740 0.598804980 0.251671800
0.615958030 0.581059830 0.349483760
0.637951110 0.498083010 0.483459480
0.651156210 0.712491250 0.351646970
0.702913560 0.764737710 0.477781380
0.382666640 0.478519570 0.381570710
0.333129600 0.462068470 0.549715080
0.459096520 0.556643260 0.346904920
0.603177130 0.368021840 0.473593070
0.613682450 0.383429450 0.667074430
0.618632270 0.256107290 0.347814580
0.190888450 0.500578520 0.364110220
0.210361610 0.580045450 0.329792140
0.243511180 0.545432500 0.135255520
0.249316760 0.376002100 0.322664900
0.286191980 0.379968060 0.230075500
0.227693000 0.381921920 0.212140980
0.097750560 0.464177280 0.156866150
0.108730310 0.440245200 0.269108480
0.146665800 0.418156550 0.183310050
0.161820150 0.586608660 0.087197530
0.092097400 0.586433670 0.277678680
0.364308930 0.561406840 0.249997860
0.346765970 0.600249480 0.400955030
0.461087820 0.424463120 0.393258690
0.439189570 0.459602380 0.243916940
0.330800420 0.375138210 0.424037250
0.401746320 0.390025590 0.503600810
0.301509160 0.478552800 0.538769830
0.349113540 0.492491510 0.593703680
0.481933650 0.571587230 0.300883290
0.464941050 0.578834350 0.406835750
0.653572690 0.638196600 0.580097590
0.691754470 0.617918570 0.494548050
0.628221820 0.623439730 0.327611750
0.561198100 0.568999080 0.580376520
0.538991870 0.541978460 0.476425890
0.546626790 0.628878190 0.497335850
0.606983360 0.824187640 0.477491860
0.609802260 0.779276020 0.579825170
0.575673920 0.749603970 0.491716040
0.659085910 0.749939180 0.313705860
0.703281890 0.799730210 0.522490040
0.660046040 0.415122130 0.358786250
0.687704760 0.399777600 0.510339250
0.541820950 0.286807980 0.417965800
0.575446290 0.361637810 0.305519530
0.541279610 0.414007710 0.586313860
0.561323090 0.295210830 0.591781140
0.620272270 0.432022640 0.681947830
0.640719760 0.354365320 0.680179880
0.643229910 0.267156890 0.303504550
0.628163090 0.218290580 0.388985750
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)
0.20251441 0.52920132 0.30563345
0.25447494 0.39900366 0.25683431
0.12426434 0.45796481 0.20691904
0.65767894 0.63667654 0.50702018
0.56107715 0.57892314 0.50820490
0.60773725 0.77376006 0.50688447
0.25643940 0.49219196 0.26382431
0.15581605 0.53766269 0.22467051
0.34790889 0.54135250 0.33989434
0.43709608 0.47693355 0.34071445
0.36228204 0.42430324 0.46429258
0.61819667 0.57280213 0.45913268
0.65529521 0.72329145 0.46212015
0.64853056 0.42020987 0.45553982
0.58361133 0.31882438 0.38509098
0.57849864 0.36464935 0.58013581
0.26902235 0.52530146 0.16602505
0.29644395 0.51238421 0.33471446
0.18031592 0.56343143 0.13033273
0.12048774 0.59880498 0.25167180
0.61595803 0.58105983 0.34948376
0.63795111 0.49808301 0.48345948
0.65115621 0.71249125 0.35164697
0.70291356 0.76473771 0.47778138
0.38266664 0.47851957 0.38157071
0.33312960 0.46206847 0.54971508
0.45909652 0.55664326 0.34690492
0.60317713 0.36802184 0.47359307
0.61368245 0.38342945 0.66707443
0.61863227 0.25610729 0.34781458
0.19088845 0.50057852 0.36411022
0.21036161 0.58004545 0.32979214
0.24351118 0.54543250 0.13525552
0.24931676 0.37600210 0.32266490
0.28619198 0.37996806 0.23007550
0.22769300 0.38192192 0.21214098
0.09775056 0.46417728 0.15686615
0.10873031 0.44024520 0.26910848
0.14666580 0.41815655 0.18331005
0.16182015 0.58660866 0.08719753
0.09209740 0.58643367 0.27767868
0.36430893 0.56140684 0.24999786
0.34676597 0.60024948 0.40095503
0.46108782 0.42446312 0.39325869
0.43918957 0.45960238 0.24391694
0.33080042 0.37513821 0.42403725
0.40174632 0.39002559 0.50360081
0.30150916 0.47855280 0.53876983
0.34911354 0.49249151 0.59370368
0.48193365 0.57158723 0.30088329
0.46494105 0.57883435 0.40683575
0.65357269 0.63819660 0.58009759
0.69175447 0.61791857 0.49454805
0.62822182 0.62343973 0.32761175
0.56119810 0.56899908 0.58037652
0.53899187 0.54197846 0.47642589
0.54662679 0.62887819 0.49733585
0.60698336 0.82418764 0.47749186
0.60980226 0.77927602 0.57982517
0.57567392 0.74960397 0.49171604
0.65908591 0.74993918 0.31370586
0.70328189 0.79973021 0.52249004
0.66004604 0.41512213 0.35878625
0.68770476 0.39977760 0.51033925
0.54182095 0.28680798 0.41796580
0.57544629 0.36163781 0.30551953
0.54127961 0.41400771 0.58631386
0.56132309 0.29521083 0.59178114
0.62027227 0.43202264 0.68194783
0.64071976 0.35436532 0.68017988
0.64322991 0.26715689 0.30350455
0.62816309 0.21829058 0.38898575
position of ions in cartesian coordinates (Angst):
6.07543230 10.58402640 4.58450175
7.63424820 7.98007320 3.85251465
3.72793020 9.15929620 3.10378560
19.73036820 12.73353080 7.60530270
16.83231450 11.57846280 7.62307350
18.23211750 15.47520120 7.60326705
7.69318200 9.84383920 3.95736465
4.67448150 10.75325380 3.37005765
10.43726670 10.82705000 5.09841510
13.11288240 9.53867100 5.11071675
10.86846120 8.48606480 6.96438870
18.54590010 11.45604260 6.88699020
19.65885630 14.46582900 6.93180225
19.45591680 8.40419740 6.83309730
17.50833990 6.37648760 5.77636470
17.35495920 7.29298700 8.70203715
8.07067050 10.50602920 2.49037575
8.89331850 10.24768420 5.02071690
5.40947760 11.26862860 1.95499095
3.61463220 11.97609960 3.77507700
18.47874090 11.62119660 5.24225640
19.13853330 9.96166020 7.25189220
19.53468630 14.24982500 5.27470455
21.08740680 15.29475420 7.16672070
11.47999920 9.57039140 5.72356065
9.99388800 9.24136940 8.24572620
13.77289560 11.13286520 5.20357380
18.09531390 7.36043680 7.10389605
18.41047350 7.66858900 10.00611645
18.55896810 5.12214580 5.21721870
5.72665350 10.01157040 5.46165330
6.31084830 11.60090900 4.94688210
7.30533540 10.90865000 2.02883280
7.47950280 7.52004200 4.83997350
8.58575940 7.59936120 3.45113250
6.83079000 7.63843840 3.18211470
2.93251680 9.28354560 2.35299225
3.26190930 8.80490400 4.03662720
4.39997400 8.36313100 2.74965075
4.85460450 11.73217320 1.30796295
2.76292200 11.72867340 4.16518020
10.92926790 11.22813680 3.74996790
10.40297910 12.00498960 6.01432545
13.83263460 8.48926240 5.89888035
13.17568710 9.19204760 3.65875410
9.92401260 7.50276420 6.36055875
12.05238960 7.80051180 7.55401215
9.04527480 9.57105600 8.08154745
10.47340620 9.84983020 8.90555520
14.45800950 11.43174460 4.51324935
13.94823150 11.57668700 6.10253625
19.60718070 12.76393200 8.70146385
20.75263410 12.35837140 7.41822075
18.84665460 12.46879460 4.91417625
16.83594300 11.37998160 8.70564780
16.16975610 10.83956920 7.14638835
16.39880370 12.57756380 7.46003775
18.20950080 16.48375280 7.16237790
18.29406780 15.58552040 8.69737755
17.27021760 14.99207940 7.37574060
19.77257730 14.99878360 4.70558790
21.09845670 15.99460420 7.83735060
19.80138120 8.30244260 5.38179375
20.63114280 7.99555200 7.65508875
16.25462850 5.73615960 6.26948700
17.26338870 7.23275620 4.58279295
16.23838830 8.28015420 8.79470790
16.83969270 5.90421660 8.87671710
18.60816810 8.64045280 10.22921745
19.22159280 7.08730640 10.20269820
19.29689730 5.34313780 4.55256825
18.84489270 4.36581160 5.83478625
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2377
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447273E+04 (-0.4419370E+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 = 13800.86722536
-Hartree energ DENC = -19319.49468292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72521047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02366014
eigenvalues EBANDS = -1103.69859075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27277447 eV
energy without entropy = 1447.24911433 energy(sigma->0) = 1447.26488776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223123E+04 (-0.1145975E+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 = 13800.86722536
-Hartree energ DENC = -19319.49468292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72521047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03578529
eigenvalues EBANDS = -2326.83374361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.14974677 eV
energy without entropy = 224.11396148 energy(sigma->0) = 224.13781834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872423E+03 (-0.5838090E+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 = 13800.86722536
-Hartree energ DENC = -19319.49468292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72521047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03447639
eigenvalues EBANDS = -2914.07477698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09259551 eV
energy without entropy = -363.12707190 energy(sigma->0) = -363.10408764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042570E+02 (-0.7015054E+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 = 13800.86722536
-Hartree energ DENC = -19319.49468292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72521047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922820
eigenvalues EBANDS = -2984.50522471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51829143 eV
energy without entropy = -433.55751963 energy(sigma->0) = -433.53136750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571998E+01 (-0.1569503E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2867596 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -19319.49468292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72521047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940794
eigenvalues EBANDS = -2986.07740240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09028938 eV
energy without entropy = -435.12969731 energy(sigma->0) = -435.10342535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598805E+02 (-0.1480833E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3927199 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21187E+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 = 13800.86722536
-Hartree energ DENC = -19748.31026782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04081228
PAW double counting = 10121.91212340 -9976.42115008
entropy T*S EENTRO = 0.04851583
eigenvalues EBANDS = -2531.48120674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10224217 eV
energy without entropy = -389.15075800 energy(sigma->0) = -389.11841411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472003E+01 (-0.1357245E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0999145 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -19891.14054373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26076978
PAW double counting = 15015.25686012 -14870.48632149
entropy T*S EENTRO = 0.02777567
eigenvalues EBANDS = -2392.65771049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63023918 eV
energy without entropy = -385.65801486 energy(sigma->0) = -385.63949774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477714E+01 (-0.2128830E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1965374 magnetization
Broyden mixing:
rms(total) = 0.43322E+00 rms(broyden)= 0.43315E+00
rms(prec ) = 0.45282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2735 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -19964.23739991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24790391
PAW double counting = 17230.11511096 -17085.55419683
entropy T*S EENTRO = 0.03959368
eigenvalues EBANDS = -2321.87246762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15252485 eV
energy without entropy = -384.19211854 energy(sigma->0) = -384.16572275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5422184E+00 (-0.1742925E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1680991 magnetization
Broyden mixing:
rms(total) = 0.13693E+00 rms(broyden)= 0.13677E+00
rms(prec ) = 0.15542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.2901 1.0833 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20047.06375036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45719306
PAW double counting = 18917.34347170 -18773.09184399
entropy T*S EENTRO = 0.02314707
eigenvalues EBANDS = -2242.38745486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61030643 eV
energy without entropy = -383.63345349 energy(sigma->0) = -383.61802212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7137581E-01 (-0.2689664E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1602622 magnetization
Broyden mixing:
rms(total) = 0.10393E+00 rms(broyden)= 0.10375E+00
rms(prec ) = 0.12080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.3089 1.0859 1.0370 0.7681 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20063.26468017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87703233
PAW double counting = 18977.38131962 -18833.09910865
entropy T*S EENTRO = 0.03460368
eigenvalues EBANDS = -2226.57702838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53893062 eV
energy without entropy = -383.57353430 energy(sigma->0) = -383.55046518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1936629E-01 (-0.2922321E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1555271 magnetization
Broyden mixing:
rms(total) = 0.99158E-01 rms(broyden)= 0.98965E-01
rms(prec ) = 0.11663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.2461 1.3278 1.0937 1.0937 0.9086 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20072.44973396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08791841
PAW double counting = 19001.08559911 -18856.77890711
entropy T*S EENTRO = 0.03911383
eigenvalues EBANDS = -2217.61248556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51956432 eV
energy without entropy = -383.55867815 energy(sigma->0) = -383.53260227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2629577E-01 (-0.2282725E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1592857 magnetization
Broyden mixing:
rms(total) = 0.93154E-01 rms(broyden)= 0.92883E-01
rms(prec ) = 0.10667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.1048 1.8231 1.0616 1.0616 0.7323 0.7323 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20086.84598202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30860863
PAW double counting = 18982.98915267 -18838.62524043
entropy T*S EENTRO = 0.04549683
eigenvalues EBANDS = -2203.47423517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49326855 eV
energy without entropy = -383.53876538 energy(sigma->0) = -383.50843416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1692058E-01 (-0.1799614E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1543802 magnetization
Broyden mixing:
rms(total) = 0.66434E-01 rms(broyden)= 0.66135E-01
rms(prec ) = 0.79190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
2.1344 2.1344 1.0957 1.0957 0.7528 0.7528 0.4383 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20096.28481881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48542846
PAW double counting = 18975.88561348 -18831.50017633
entropy T*S EENTRO = 0.04545369
eigenvalues EBANDS = -2194.21677941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47634797 eV
energy without entropy = -383.52180166 energy(sigma->0) = -383.49149920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1201039E-01 (-0.2019653E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1527305 magnetization
Broyden mixing:
rms(total) = 0.32067E-01 rms(broyden)= 0.31877E-01
rms(prec ) = 0.43087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.6327 2.6327 1.1001 1.1001 0.8953 0.8953 0.8690 0.3996 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20108.63410368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69184039
PAW double counting = 18969.55268866 -18825.13949641
entropy T*S EENTRO = 0.04358791
eigenvalues EBANDS = -2182.08778540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46433758 eV
energy without entropy = -383.50792548 energy(sigma->0) = -383.47886688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2617003E-02 (-0.1332191E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1504961 magnetization
Broyden mixing:
rms(total) = 0.18505E-01 rms(broyden)= 0.18470E-01
rms(prec ) = 0.26017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.9501 2.6017 1.1437 1.1437 1.0789 0.9234 0.9234 0.6070 0.4113 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20127.62515628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96935856
PAW double counting = 18945.51556582 -18801.06479260
entropy T*S EENTRO = 0.04477619
eigenvalues EBANDS = -2163.41040323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46172057 eV
energy without entropy = -383.50649677 energy(sigma->0) = -383.47664597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6160402E-02 (-0.6050112E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1489405 magnetization
Broyden mixing:
rms(total) = 0.19452E-01 rms(broyden)= 0.19439E-01
rms(prec ) = 0.24681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
3.4351 2.5463 1.1965 1.1965 0.9985 0.9985 0.9745 0.7570 0.7570 0.4038
0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20135.19612024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04864662
PAW double counting = 18931.60228076 -18787.14577617
entropy T*S EENTRO = 0.04680508
eigenvalues EBANDS = -2155.93264798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46788097 eV
energy without entropy = -383.51468605 energy(sigma->0) = -383.48348267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8258494E-02 (-0.2832247E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1486291 magnetization
Broyden mixing:
rms(total) = 0.16237E-01 rms(broyden)= 0.16178E-01
rms(prec ) = 0.19932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
3.7096 2.5128 1.2582 1.2337 1.2337 1.0227 1.0227 0.7546 0.7546 0.6372
0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20142.76621291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10123537
PAW double counting = 18912.97274974 -18768.50734925
entropy T*S EENTRO = 0.04940142
eigenvalues EBANDS = -2148.43489479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47613947 eV
energy without entropy = -383.52554088 energy(sigma->0) = -383.49260661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6576212E-02 (-0.2694460E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1480158 magnetization
Broyden mixing:
rms(total) = 0.12626E-01 rms(broyden)= 0.12604E-01
rms(prec ) = 0.15573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
3.8073 2.5583 1.4944 1.4944 1.0753 1.0753 0.9950 0.9950 0.8460 0.8460
0.6066 0.4066 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20147.06097148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13105010
PAW double counting = 18910.09645953 -18765.63147773
entropy T*S EENTRO = 0.05088679
eigenvalues EBANDS = -2144.17759384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48271568 eV
energy without entropy = -383.53360247 energy(sigma->0) = -383.49967794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8192390E-02 (-0.4330972E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1481568 magnetization
Broyden mixing:
rms(total) = 0.16168E-01 rms(broyden)= 0.16135E-01
rms(prec ) = 0.18095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
4.0413 2.5148 1.9082 0.9876 0.9876 1.0721 1.0721 0.7843 0.7843 0.9299
0.6974 0.6974 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20150.04179724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13392513
PAW double counting = 18911.47612921 -18767.01156355
entropy T*S EENTRO = 0.04940841
eigenvalues EBANDS = -2141.20594098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49090807 eV
energy without entropy = -383.54031648 energy(sigma->0) = -383.50737754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1527286E-02 (-0.1641236E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1483344 magnetization
Broyden mixing:
rms(total) = 0.90353E-02 rms(broyden)= 0.90160E-02
rms(prec ) = 0.10483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
4.5102 2.4835 2.3890 1.0050 1.0050 1.1029 1.1029 1.1103 0.8498 0.8498
0.7882 0.7882 0.4062 0.4062 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20151.50427860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14574052
PAW double counting = 18910.97057788 -18766.50546335
entropy T*S EENTRO = 0.05008390
eigenvalues EBANDS = -2139.75802665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49243536 eV
energy without entropy = -383.54251925 energy(sigma->0) = -383.50912999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4652495E-02 (-0.6542485E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1480535 magnetization
Broyden mixing:
rms(total) = 0.99504E-02 rms(broyden)= 0.99373E-02
rms(prec ) = 0.11362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
5.0461 2.6282 2.3844 1.3377 1.2095 1.2095 1.0181 1.0181 0.8374 0.8374
0.8481 0.8481 0.4069 0.4069 0.6011 0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20153.75405106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15669773
PAW double counting = 18912.16717242 -18767.70215935
entropy T*S EENTRO = 0.05025501
eigenvalues EBANDS = -2137.52393355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49708785 eV
energy without entropy = -383.54734286 energy(sigma->0) = -383.51383952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4494800E-02 (-0.5341072E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1481343 magnetization
Broyden mixing:
rms(total) = 0.39106E-02 rms(broyden)= 0.38719E-02
rms(prec ) = 0.47990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
5.8867 2.8577 2.3753 1.3263 1.3263 1.3459 0.8973 0.8973 1.0605 1.0605
0.8689 0.8689 0.4069 0.4069 0.5755 0.5755 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20155.09821083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15538884
PAW double counting = 18913.16797440 -18768.70195279
entropy T*S EENTRO = 0.04992581
eigenvalues EBANDS = -2136.18363903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50158265 eV
energy without entropy = -383.55150846 energy(sigma->0) = -383.51822459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4288229E-02 (-0.2706650E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1478647 magnetization
Broyden mixing:
rms(total) = 0.59388E-02 rms(broyden)= 0.59324E-02
rms(prec ) = 0.66722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
6.2062 2.8805 2.4152 1.5946 1.1954 1.1954 1.2650 1.2650 0.8184 0.8184
0.9357 0.9357 0.7755 0.7755 0.4070 0.4070 0.6117 0.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20156.29017799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15438120
PAW double counting = 18914.72013088 -18770.25373524
entropy T*S EENTRO = 0.04967908
eigenvalues EBANDS = -2134.99507977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50587088 eV
energy without entropy = -383.55554996 energy(sigma->0) = -383.52243057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2868678E-02 (-0.2185401E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1479858 magnetization
Broyden mixing:
rms(total) = 0.28263E-02 rms(broyden)= 0.28065E-02
rms(prec ) = 0.32529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
6.9432 3.2842 2.3713 2.0250 1.3164 1.3164 1.2516 1.0398 1.0398 0.8160
0.8160 0.9060 0.9060 0.6632 0.6632 0.6433 0.4069 0.4069 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20156.76700254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15199367
PAW double counting = 18916.72375764 -18772.25657668
entropy T*S EENTRO = 0.04992335
eigenvalues EBANDS = -2134.51976595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50873956 eV
energy without entropy = -383.55866290 energy(sigma->0) = -383.52538067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2084691E-02 (-0.1112341E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1479697 magnetization
Broyden mixing:
rms(total) = 0.22890E-02 rms(broyden)= 0.22864E-02
rms(prec ) = 0.25748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
7.4577 3.3833 2.2041 2.2041 1.3362 1.3362 1.4123 1.1157 0.8408 0.8408
0.8933 0.8933 0.9219 0.8097 0.8097 0.7340 0.6895 0.4069 0.4069 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.17734810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14936435
PAW double counting = 18917.76321343 -18773.29558903
entropy T*S EENTRO = 0.04992910
eigenvalues EBANDS = -2134.10932495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51082425 eV
energy without entropy = -383.56075335 energy(sigma->0) = -383.52746728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1158730E-02 (-0.6049868E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1479342 magnetization
Broyden mixing:
rms(total) = 0.10874E-02 rms(broyden)= 0.10809E-02
rms(prec ) = 0.12821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
7.6061 3.7087 2.2937 2.2937 1.3613 1.3613 1.3119 1.3119 0.8295 0.8295
0.9863 0.9863 0.9341 0.8262 0.8262 0.7676 0.7676 0.4069 0.4069 0.6413
0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.30756636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14707580
PAW double counting = 18917.02954216 -18772.56153275
entropy T*S EENTRO = 0.05004134
eigenvalues EBANDS = -2133.97847413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51198298 eV
energy without entropy = -383.56202432 energy(sigma->0) = -383.52866343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8441094E-03 (-0.3390576E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1478843 magnetization
Broyden mixing:
rms(total) = 0.11960E-02 rms(broyden)= 0.11948E-02
rms(prec ) = 0.13346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
7.8248 4.3863 2.3953 2.3953 2.1725 1.3229 1.3229 0.8462 0.8462 1.1438
1.0428 0.9491 0.9491 0.8045 0.8045 0.8423 0.7809 0.7809 0.4069 0.4069
0.6568 0.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.35388405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14526047
PAW double counting = 18917.36715481 -18772.89946605
entropy T*S EENTRO = 0.05003415
eigenvalues EBANDS = -2133.93085737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51282709 eV
energy without entropy = -383.56286124 energy(sigma->0) = -383.52950514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5841114E-03 (-0.2682353E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1478235 magnetization
Broyden mixing:
rms(total) = 0.65337E-03 rms(broyden)= 0.65054E-03
rms(prec ) = 0.74404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
8.1722 4.8947 2.5309 2.5309 1.8345 1.3302 1.3302 1.4518 1.1104 1.1104
0.8472 0.8472 0.8441 0.8441 0.9755 0.9755 0.7680 0.7680 0.4069 0.4069
0.7016 0.6796 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.40134256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14450480
PAW double counting = 18917.53808702 -18773.07060778
entropy T*S EENTRO = 0.04998745
eigenvalues EBANDS = -2133.88297109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51341120 eV
energy without entropy = -383.56339865 energy(sigma->0) = -383.53007368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2104579E-03 (-0.9098802E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478494 magnetization
Broyden mixing:
rms(total) = 0.39131E-03 rms(broyden)= 0.38893E-03
rms(prec ) = 0.44622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
8.2114 5.1746 2.6655 2.6655 1.8106 1.8106 1.2645 1.2645 1.1935 1.1935
0.8501 0.8501 1.1858 0.8406 0.8406 0.7892 0.7892 0.8553 0.8553 0.4069
0.4069 0.7614 0.6626 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.42770912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14398083
PAW double counting = 18917.43140223 -18772.96387190
entropy T*S EENTRO = 0.04996736
eigenvalues EBANDS = -2133.85632201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362166 eV
energy without entropy = -383.56358902 energy(sigma->0) = -383.53027744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1307611E-03 (-0.6198773E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478636 magnetization
Broyden mixing:
rms(total) = 0.32611E-03 rms(broyden)= 0.32496E-03
rms(prec ) = 0.36894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
8.4874 5.3654 2.9647 2.7922 2.0716 2.0716 1.3090 1.3090 1.1207 1.1207
0.8500 0.8500 1.0751 1.0751 0.8358 0.8358 0.4069 0.4069 0.8056 0.8056
0.8423 0.7716 0.7716 0.6558 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.45164603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14399185
PAW double counting = 18917.10862489 -18772.64111478
entropy T*S EENTRO = 0.05001465
eigenvalues EBANDS = -2133.83255395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51375242 eV
energy without entropy = -383.56376707 energy(sigma->0) = -383.53042397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8040748E-04 (-0.3779824E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478728 magnetization
Broyden mixing:
rms(total) = 0.21643E-03 rms(broyden)= 0.21635E-03
rms(prec ) = 0.24120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
8.5391 5.8646 3.3618 2.4464 2.1423 1.9132 1.4110 1.4110 1.1429 1.1429
1.2067 0.8495 0.8495 1.0402 0.8199 0.8199 0.8627 0.8627 0.8944 0.7766
0.7766 0.4069 0.4069 0.7386 0.6615 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.47876411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14408698
PAW double counting = 18916.91213364 -18772.44467847
entropy T*S EENTRO = 0.04999981
eigenvalues EBANDS = -2133.80554162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51383283 eV
energy without entropy = -383.56383263 energy(sigma->0) = -383.53049943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2294613E-04 (-0.1038730E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478679 magnetization
Broyden mixing:
rms(total) = 0.10634E-03 rms(broyden)= 0.10598E-03
rms(prec ) = 0.12370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
8.6330 6.1031 3.5698 2.4000 2.4000 1.7936 1.7936 1.2419 1.2419 1.2381
1.2381 1.2489 0.8499 0.8499 0.9770 0.9770 0.8179 0.8179 0.4069 0.4069
0.7809 0.7809 0.8010 0.8010 0.7810 0.6593 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.48025202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14414437
PAW double counting = 18916.99006330 -18772.52259119
entropy T*S EENTRO = 0.04999088
eigenvalues EBANDS = -2133.80414206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51385577 eV
energy without entropy = -383.56384665 energy(sigma->0) = -383.53051940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2675718E-04 (-0.1000895E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1478599 magnetization
Broyden mixing:
rms(total) = 0.10593E-03 rms(broyden)= 0.10577E-03
rms(prec ) = 0.11743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
8.7754 6.3933 3.8730 2.5782 2.3634 2.3634 1.4618 1.4618 1.1702 1.1702
0.8500 0.8500 1.1875 1.1875 1.0440 1.0440 1.0638 0.8267 0.8267 0.4069
0.4069 0.8001 0.8001 0.7916 0.7916 0.7346 0.6593 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.48641670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14420015
PAW double counting = 18917.06728143 -18772.59976808
entropy T*S EENTRO = 0.04999225
eigenvalues EBANDS = -2133.79810253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51388253 eV
energy without entropy = -383.56387478 energy(sigma->0) = -383.53054661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1025865E-04 (-0.4261974E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1478605 magnetization
Broyden mixing:
rms(total) = 0.82660E-04 rms(broyden)= 0.82592E-04
rms(prec ) = 0.94125E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
8.8551 6.5424 4.1758 2.6663 2.4258 2.4258 1.6083 1.6083 1.2206 1.2206
1.2964 1.2964 0.8500 0.8500 1.0267 1.0267 0.8241 0.8241 0.4069 0.4069
0.9749 0.8909 0.8909 0.7868 0.7868 0.7701 0.7701 0.6581 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.48835854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14414002
PAW double counting = 18917.06943112 -18772.60192715
entropy T*S EENTRO = 0.04999527
eigenvalues EBANDS = -2133.79610446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51389279 eV
energy without entropy = -383.56388806 energy(sigma->0) = -383.53055788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7192408E-05 (-0.3630225E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1478605 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.86722536
-Hartree energ DENC = -20157.48947412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14408743
PAW double counting = 18917.06972633 -18772.60222233
entropy T*S EENTRO = 0.04998864
eigenvalues EBANDS = -2133.79493688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51389998 eV
energy without entropy = -383.56388862 energy(sigma->0) = -383.53056286
--------------------------------------------------------------------------------------------------------
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 -57.5918 2 -57.4293 3 -57.9714 4 -57.6494 5 -57.5665
6 -58.0268 7 -93.0741 8 -93.5277 9 -93.0601 10 -92.7961
11 -92.7833 12 -93.1751 13 -93.5768 14 -93.1397 15 -92.8337
16 -92.8036 17 -79.3760 18 -79.7227 19 -80.4354 20 -80.2500
21 -79.4983 22 -79.8114 23 -80.5030 24 -80.2906 25 -71.9866
26 -72.2377 27 -72.2564 28 -71.9491 29 -72.1639 30 -72.3440
31 -41.7056 32 -41.6130 33 -43.4201 34 -41.2259 35 -41.1822
36 -41.2846 37 -41.7687 38 -41.8042 39 -41.7407 40 -44.7574
41 -44.6946 42 -39.7588 43 -39.7317 44 -39.6978 45 -39.7706
46 -39.7296 47 -39.8102 48 -42.9288 49 -42.9476 50 -42.9263
51 -42.9667 52 -41.7674 53 -41.6768 54 -43.5356 55 -41.3689
56 -41.3067 57 -41.4449 58 -41.8219 59 -41.8522 60 -41.8012
61 -44.8256 62 -44.7307 63 -39.9211 64 -39.8502 65 -39.8526
66 -39.8405 67 -39.7526 68 -39.8109 69 -42.9223 70 -42.9264
71 -43.0480 72 -43.0666
E-fermi : -5.1950 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0621 2.00000
2 -25.0106 2.00000
3 -24.5080 2.00000
4 -24.4557 2.00000
5 -24.1543 2.00000
6 -24.0722 2.00000
7 -23.6450 2.00000
8 -23.5397 2.00000
9 -20.5288 2.00000
10 -20.5139 2.00000
11 -20.3450 2.00000
12 -20.3264 2.00000
13 -19.5585 2.00000
14 -19.5463 2.00000
15 -17.2974 2.00000
16 -17.2335 2.00000
17 -16.7996 2.00000
18 -16.7054 2.00000
19 -16.3913 2.00000
20 -16.2812 2.00000
21 -13.7131 2.00000
22 -13.5980 2.00000
23 -13.3713 2.00000
24 -13.2372 2.00000
25 -12.8142 2.00000
26 -12.7729 2.00000
27 -12.5598 2.00000
28 -12.5165 2.00000
29 -12.2684 2.00000
30 -12.1431 2.00000
31 -11.7071 2.00000
32 -11.6300 2.00000
33 -11.4565 2.00000
34 -11.3620 2.00000
35 -11.3216 2.00000
36 -11.3138 2.00000
37 -10.5648 2.00000
38 -10.5225 2.00000
39 -10.2443 2.00000
40 -10.1808 2.00000
41 -10.0080 2.00000
42 -9.9294 2.00000
43 -9.8549 2.00000
44 -9.7891 2.00000
45 -9.6621 2.00000
46 -9.6311 2.00000
47 -9.5588 2.00000
48 -9.4877 2.00000
49 -9.4586 2.00000
50 -9.3896 2.00000
51 -9.2728 2.00000
52 -9.1715 2.00000
53 -9.1602 2.00000
54 -9.0991 2.00000
55 -9.0863 2.00000
56 -8.9521 2.00000
57 -8.8002 2.00000
58 -8.7266 2.00000
59 -8.6500 2.00000
60 -8.6375 2.00000
61 -8.4761 2.00000
62 -8.4512 2.00000
63 -8.2276 2.00000
64 -8.1990 2.00000
65 -8.1036 2.00000
66 -8.0790 2.00000
67 -7.9337 2.00000
68 -7.9290 2.00000
69 -7.8593 2.00000
70 -7.7950 2.00000
71 -7.5335 2.00000
72 -7.4727 2.00000
73 -7.4283 2.00000
74 -7.3556 2.00000
75 -7.2007 2.00000
76 -7.1035 2.00000
77 -7.0776 2.00000
78 -7.0460 2.00000
79 -6.8775 2.00000
80 -6.8611 2.00000
81 -6.7687 2.00000
82 -6.7362 2.00000
83 -6.7073 2.00000
84 -6.5733 2.00000
85 -6.1010 2.00000
86 -6.0442 2.00000
87 -5.9616 2.00000
88 -5.9012 2.00001
89 -5.4047 2.05888
90 -5.4026 2.05721
91 -5.3524 1.97327
92 -5.3325 1.91063
93 -0.8346 -0.00000
94 -0.7683 -0.00000
95 -0.3741 -0.00000
96 -0.3486 -0.00000
97 -0.2086 -0.00000
98 -0.1102 -0.00000
99 -0.0659 -0.00000
100 -0.0431 -0.00000
101 0.1391 0.00000
102 0.2365 0.00000
103 0.2832 0.00000
104 0.3333 0.00000
105 0.3709 0.00000
106 0.4078 0.00000
107 0.5088 0.00000
108 0.5210 0.00000
109 0.5400 0.00000
110 0.5974 0.00000
111 0.6339 0.00000
112 0.6599 0.00000
113 0.6724 0.00000
114 0.6974 0.00000
115 0.7517 0.00000
116 0.7592 0.00000
117 0.7984 0.00000
118 0.8160 0.00000
119 0.8279 0.00000
120 0.8442 0.00000
121 0.9055 0.00000
122 0.9151 0.00000
123 0.9248 0.00000
124 1.0299 0.00000
125 1.0489 0.00000
126 1.0811 0.00000
127 1.0975 0.00000
128 1.1133 0.00000
129 1.1420 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 -0.005 -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 -0.005 8.447 -0.003 0.005 -18.664 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 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 5065.27519 3577.07153 5158.50764 590.14233 -453.08096 1366.52644
Hartree 7063.09955 5705.01376 7389.38038 491.89210 -379.88480 1323.43484
E(xc) -723.80941 -724.02802 -723.84762 0.27902 -0.29804 -0.11496
Local -14120.23785-11271.04415-14514.87759 -1074.10082 811.26173 -2691.77571
n-local -65.34036 -63.01093 -64.66620 0.01510 -0.28208 -1.19533
augment 10.97059 10.21055 10.07367 -0.35848 1.46978 -0.06284
Kinetic 2745.99570 2741.93578 2721.35538 -7.69383 20.73202 3.23892
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2838267 -11.0887336 -11.3115824 0.1754191 -0.0823362 0.0513504
in kB -2.0087435 -1.9740131 -2.0136845 0.0312281 -0.0146575 0.0091414
external PRESSURE = -1.9988137 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.934E-04 0.113E-04 0.560E-05
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.271E+02 -.315E+00 -.303E+01 -.269E+00 -.408E-04 -.752E-04 -.658E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.243E+00 -.430E-04 0.234E-04 -.442E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.176E+00 0.258E+01 0.212E-05 -.538E-04 -.424E-05
0.883E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.845E+02 -.286E+01 0.550E+00 0.125E+01 0.117E-03 -.507E-04 0.294E-04
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.124E+01 0.540E-04 -.807E-04 0.487E-04
0.786E+02 0.546E+02 -.167E+01 -.808E+02 -.565E+02 0.839E-01 0.216E+01 0.181E+01 0.158E+01 -.215E-04 0.660E-05 -.340E-04
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.234E+02 0.150E+00 0.288E+01 -.165E+01 -.369E-04 0.519E-05 0.112E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.243E+01 0.117E+01 -.236E-03 0.254E-03 -.181E-03
-.611E+02 0.938E+02 0.731E+02 0.627E+02 -.948E+02 -.740E+02 -.163E+01 0.996E+00 0.878E+00 0.510E-03 -.230E-04 -.799E-04
0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.756E+02 0.194E+00 0.216E+01 -.136E+01 0.116E-03 -.411E-03 -.148E-04
-.238E+02 -.478E+02 -.467E+02 0.221E+02 0.506E+02 0.471E+02 0.175E+01 -.276E+01 -.365E+00 0.115E-03 -.159E-03 0.686E-04
-.371E+02 -.869E+02 -.564E+02 0.350E+02 0.864E+02 0.591E+02 0.208E+01 0.434E+00 -.262E+01 -.181E-04 -.110E-03 0.410E-04
-.201E+03 0.100E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.196E+01 0.221E+01 0.149E+01 -.806E-04 -.156E-03 0.109E-04
0.599E+02 0.957E+02 0.862E+02 -.618E+02 -.960E+02 -.878E+02 0.180E+01 0.320E+00 0.161E+01 0.372E-03 -.216E-03 0.392E-04
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.139E+01 0.198E+00 -.200E+01 0.170E-03 -.243E-04 -.260E-03
-.933E+02 -.652E+02 0.260E+03 0.129E+03 0.625E+02 -.270E+03 -.360E+02 0.266E+01 0.104E+02 -.575E-05 -.117E-04 -.163E-03
0.661E+02 -.555E+02 -.104E+03 -.730E+02 0.526E+02 0.121E+03 0.690E+01 0.293E+01 -.176E+02 -.307E-03 0.669E-04 -.118E-03
0.582E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.883E+01 -.163E+01 -.383E-04 -.410E-04 -.464E-04
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.853E+01 -.596E-04 -.244E-04 0.882E-04
-.201E+02 0.263E+02 0.288E+03 0.502E+01 -.551E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.164E-03 -.878E-04 0.513E-04
-.193E+03 0.455E+02 -.831E+02 0.198E+03 -.437E+02 0.979E+02 -.536E+01 -.182E+01 -.148E+02 0.414E-04 -.286E-03 -.280E-04
-.796E+02 -.116E+03 0.249E+03 0.692E+02 0.827E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 0.506E-04 -.842E-04 -.659E-05
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.466E+01 -.263E+02 0.139E+02 0.234E+02 -.135E-03 -.129E-03 0.602E-04
-.185E+02 0.484E+02 -.595E+01 0.184E+02 -.500E+02 0.632E+01 0.882E-01 0.162E+01 -.365E+00 0.206E-03 -.809E-04 -.188E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.310E+01 -.204E-04 0.966E-04 0.131E-03
-.130E+02 -.120E+03 0.601E+02 -.771E+00 0.121E+03 -.647E+02 0.138E+02 -.187E+00 0.465E+01 0.261E-03 0.980E-04 -.209E-04
-.285E+02 0.124E+03 0.243E+00 0.274E+02 -.124E+03 0.204E+00 0.108E+01 0.625E+00 -.427E+00 0.180E-03 -.196E-03 -.114E-03
-.603E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.530E+01 -.608E+01 0.291E-04 -.439E-04 -.306E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.589E+01 -.151E-04 0.894E-04 0.957E-04
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.304E+02 0.760E+02 0.162E+01 0.269E+01 -.421E+01 -.285E-04 0.513E-05 0.119E-04
0.790E+01 -.737E+02 -.428E+02 -.677E+01 0.785E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.226E-04 0.869E-05 0.887E-05
0.442E+02 -.464E+02 0.773E+02 -.503E+02 0.497E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 0.161E-04 -.116E-04 -.802E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.111E-04 -.200E-04 -.179E-04
-.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 -.102E-04 -.284E-04 -.189E-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 0.162E-05 -.154E-04 -.114E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.250E-04 0.573E-05 -.181E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.212E-04 0.138E-05 0.237E-04
0.188E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.266E-05 -.946E-05 -.116E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.712E-05 -.551E-05 -.124E-04
0.112E+03 0.326E+00 -.449E+02 -.119E+03 -.220E+01 0.482E+02 0.737E+01 0.187E+01 -.336E+01 -.236E-04 -.533E-05 0.229E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.867E+00 0.286E+01 0.103E-04 0.375E-04 -.472E-04
0.638E+01 -.625E+02 -.269E+02 -.644E+01 0.649E+02 0.288E+02 0.601E-01 -.244E+01 -.189E+01 -.486E-05 0.643E-04 0.251E-05
-.168E+02 0.409E+02 -.858E+01 0.183E+02 -.430E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 0.874E-04 -.326E-04 0.348E-05
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.729E+00 0.299E+01 0.571E-04 -.137E-04 -.250E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.617E+02 0.211E+00 0.194E+01 0.205E+01 0.125E+01 -.101E-04 -.812E-04 -.372E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.773E-04 -.672E-04 0.978E-05
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.199E-03 0.730E-04 -.711E-05
-.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.338E+01 -.421E+01 -.473E+01 0.950E-04 0.129E-03 0.154E-03
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.407E+02 -.718E+02 -.478E+01 -.216E+01 0.494E+01 0.358E-04 0.879E-05 0.129E-05
-.569E+01 -.537E+02 -.598E+02 0.685E+01 0.569E+02 0.661E+02 -.116E+01 -.319E+01 -.632E+01 0.499E-04 0.132E-04 0.193E-05
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.995E-01 -.523E+01 -.818E-06 -.824E-05 -.152E-05
-.926E+02 0.163E+02 -.779E+01 0.975E+02 -.181E+02 0.695E+01 -.489E+01 0.182E+01 0.845E+00 -.126E-04 -.204E-04 -.409E-05
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.307E-04 0.138E-04 -.690E-05
0.163E+02 -.335E+01 -.799E+02 -.163E+02 0.236E+01 0.852E+02 0.335E-01 0.993E+00 -.528E+01 0.229E-04 -.998E-05 0.120E-04
0.465E+02 0.254E+02 0.760E+01 -.498E+02 -.290E+02 -.992E+01 0.326E+01 0.363E+01 0.233E+01 0.343E-04 -.225E-04 0.636E-05
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.778E+00 0.222E-04 -.269E-05 0.126E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 0.942E-05 -.743E-05 0.541E-05
0.472E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.231E+00 -.557E+00 -.532E+01 0.972E-05 -.145E-04 0.375E-04
0.626E+02 -.139E+02 -.372E+00 -.674E+02 0.116E+02 -.731E+00 0.474E+01 0.232E+01 0.110E+01 0.289E-05 -.241E-04 0.942E-05
-.347E+02 -.887E+02 0.866E+02 0.367E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 0.111E-04 0.571E-05 -.271E-04
-.366E+02 -.900E+02 -.711E+02 0.370E+02 0.960E+02 0.768E+02 -.343E+00 -.603E+01 -.569E+01 -.144E-04 0.843E-05 0.436E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 -.821E-05 -.439E-04 0.346E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.303E-04 -.236E-04 -.274E-04
0.383E+02 0.423E+02 -.575E+00 -.410E+02 -.436E+02 0.155E+01 0.262E+01 0.134E+01 -.981E+00 0.878E-04 -.111E-05 -.114E-04
0.821E+01 0.473E+00 0.514E+02 -.876E+01 0.132E+01 -.539E+02 0.541E+00 -.179E+01 0.249E+01 0.588E-04 -.558E-04 0.591E-04
0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.559E+01 0.264E+02 0.231E+01 -.201E+01 -.195E+00 0.609E-04 -.223E-04 -.254E-04
0.196E+02 0.561E+02 -.245E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 0.499E-04 0.212E-04 -.573E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.153E-04 0.289E-04 -.382E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.567E+01 0.414E+01 -.148E+01 0.324E-04 -.189E-04 -.555E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.155E-03 -.286E-04 0.179E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.590E-04 0.200E-03 -.122E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.587E+02 -.318E+02 0.291E-12 -.185E-12 -.924E-13 -.396E+02 0.587E+02 0.318E+02 0.147E-02 -.166E-02 -.906E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07543 10.58403 4.58450 0.002031 0.001488 0.007421
7.63425 7.98007 3.85251 -0.005445 -0.001750 0.000782
3.72793 9.15930 3.10379 0.001343 0.007542 0.001099
19.73037 12.73353 7.60530 0.000945 -0.004060 -0.004201
16.83231 11.57846 7.62307 -0.005678 -0.001392 0.007943
18.23212 15.47520 7.60327 -0.000643 0.007039 -0.004204
7.69318 9.84384 3.95736 -0.013339 -0.013770 -0.007105
4.67448 10.75325 3.37006 0.002877 0.001095 -0.009137
10.43727 10.82705 5.09842 0.005093 0.028467 -0.013061
13.11288 9.53867 5.11072 0.009724 -0.006168 0.001409
10.86846 8.48606 6.96439 0.002681 -0.014546 0.010470
18.54590 11.45604 6.88699 -0.000852 0.012951 0.007462
19.65886 14.46583 6.93180 0.032133 0.015634 0.002298
19.45592 8.40420 6.83310 0.002350 0.001573 0.003082
17.50834 6.37649 5.77636 -0.015952 -0.005385 0.013737
17.35496 7.29299 8.70204 0.007657 0.000644 -0.024244
8.07067 10.50603 2.49038 0.006443 -0.005975 -0.008443
8.89332 10.24768 5.02072 0.007094 -0.001895 0.005097
5.40948 11.26863 1.95499 -0.005793 -0.003518 0.004705
3.61463 11.97610 3.77508 0.010701 0.000696 0.001071
18.47874 11.62120 5.24226 0.001152 0.001816 -0.002128
19.13853 9.96166 7.25189 0.007040 -0.005811 0.004192
19.53469 14.24982 5.27470 0.005368 -0.001917 -0.002844
21.08741 15.29475 7.16672 -0.018788 0.007678 0.005051
11.48000 9.57039 5.72356 0.010437 -0.002489 -0.000013
9.99389 9.24137 8.24573 -0.007709 -0.002148 -0.003267
13.77290 11.13287 5.20357 -0.001391 -0.001056 0.018799
18.09531 7.36044 7.10390 -0.009811 0.001217 0.020054
18.41047 7.66859 10.00612 -0.000879 -0.006548 0.005475
18.55897 5.12215 5.21722 -0.001102 0.007413 -0.009923
5.72665 10.01157 5.46165 0.002789 0.006298 -0.005864
6.31085 11.60091 4.94688 -0.000409 -0.004040 -0.004718
7.30534 10.90865 2.02883 -0.004668 0.001089 -0.003235
7.47950 7.52004 4.83997 -0.002323 -0.002795 0.002095
8.58576 7.59936 3.45113 -0.000192 -0.003314 -0.000410
6.83079 7.63844 3.18211 0.000045 -0.000117 0.000816
2.93252 9.28355 2.35299 -0.001618 0.001904 -0.000893
3.26191 8.80490 4.03663 -0.004192 0.000337 0.002477
4.39997 8.36313 2.74965 -0.001529 -0.004530 -0.001056
4.85460 11.73217 1.30796 -0.002222 0.001728 -0.000599
2.76292 11.72867 4.16518 -0.007002 -0.006059 0.004836
10.92927 11.22814 3.74997 -0.001518 -0.003436 0.012947
10.40298 12.00499 6.01433 -0.002487 -0.010691 -0.005846
13.83263 8.48926 5.89888 -0.004659 0.001524 -0.004124
13.17569 9.19205 3.65875 -0.001520 0.000675 0.002997
9.92401 7.50276 6.36056 0.002591 0.001634 -0.002694
12.05239 7.80051 7.55401 -0.002769 0.002557 -0.003792
9.04527 9.57106 8.08155 -0.000353 -0.005228 -0.003279
10.47341 9.84983 8.90556 0.000091 0.003880 0.002358
14.45801 11.43174 4.51325 0.008716 0.001261 -0.006786
13.94823 11.57669 6.10254 0.001962 -0.005171 -0.008615
19.60718 12.76393 8.70146 0.001195 0.003681 0.004579
20.75263 12.35837 7.41822 -0.002832 0.007512 -0.002340
18.84665 12.46879 4.91418 -0.000366 -0.004744 0.002723
16.83594 11.37998 8.70565 -0.002686 0.002955 -0.006057
16.16976 10.83957 7.14639 0.002046 0.000197 0.005081
16.39880 12.57756 7.46004 0.000559 -0.005620 0.000378
18.20950 16.48375 7.16238 -0.000930 0.001780 0.000107
18.29407 15.58552 8.69738 0.002427 0.001273 -0.000876
17.27022 14.99208 7.37574 -0.009173 -0.000076 0.000207
19.77258 14.99878 4.70559 0.004325 -0.000152 -0.000006
21.09846 15.99460 7.83735 -0.002749 -0.007045 -0.006754
19.80138 8.30244 5.38179 0.002324 0.002430 0.001539
20.63114 7.99555 7.65509 0.001617 0.000187 0.002906
16.25463 5.73616 6.26949 0.007988 0.009392 -0.003255
17.26339 7.23276 4.58279 -0.000748 0.006555 -0.007274
16.23839 8.28015 8.79471 -0.004522 -0.005724 0.001617
16.83969 5.90422 8.87672 0.002455 -0.007765 -0.000284
18.60817 8.64045 10.22922 -0.001564 0.011477 -0.000265
19.22159 7.08731 10.20270 0.001187 -0.001642 0.001600
19.29690 5.34314 4.55257 -0.004718 -0.001237 -0.002705
18.84489 4.36581 5.83479 -0.002253 -0.007765 0.000887
-----------------------------------------------------------------------------------
total drift: -0.001048 -0.016880 -0.002430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5138999806 eV
energy without entropy= -383.5638886226 energy(sigma->0) = -383.53056286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.178
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
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 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
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 0.164
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 0.151 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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 703.721
User time (sec): 620.242
System time (sec): 83.479
Elapsed time (sec): 704.578
Maximum memory used (kb): 1304712.
Average memory used (kb): N/A
Minor page faults: 402147
Major page faults: 0
Voluntary context switches: 12447