iterations/neb0_image01_iter49_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 08:23:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.254 0.399 0.257- 35 1.10 34 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 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.66 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 1.49 27 1.73 25 1.75
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 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 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.97 8 1.66
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.75 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 0.556 0.348- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.01 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
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 0.441 0.269- 3 1.10
39 0.146 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 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
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 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.779 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.01
72 0.628 0.218 0.388- 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)
0.202644620 0.529232630 0.305229110
0.254347050 0.398585170 0.257016140
0.124185180 0.458039350 0.206975670
0.657716100 0.637183540 0.507090340
0.561031760 0.578832430 0.508613060
0.607675600 0.773972740 0.506498440
0.256487340 0.491844380 0.263474580
0.155875740 0.537613910 0.224624360
0.348022310 0.541378100 0.339827160
0.437305420 0.476823750 0.340936070
0.362358100 0.424262600 0.464312280
0.618239170 0.572938820 0.459665870
0.655332270 0.723557130 0.461842570
0.648613970 0.420375570 0.456072800
0.583549250 0.319213460 0.385179100
0.578493740 0.364338840 0.580166070
0.268874540 0.524331750 0.165232720
0.296685300 0.511964680 0.334001120
0.180176470 0.563163460 0.130028800
0.120773920 0.598589350 0.252509760
0.616035050 0.581019030 0.349888650
0.638363050 0.498437220 0.484077620
0.652041920 0.712342410 0.351406600
0.702787800 0.765759440 0.477499670
0.382851840 0.478758770 0.381852070
0.332920270 0.461748390 0.549637000
0.459403830 0.556370890 0.347557240
0.603194010 0.368288760 0.473683580
0.613524390 0.383299920 0.667382880
0.618383400 0.256461050 0.347508340
0.190901260 0.500854270 0.363878070
0.210523150 0.580156760 0.329187510
0.243510980 0.545415860 0.134861590
0.249139670 0.375572710 0.322804270
0.286046830 0.379567310 0.230279980
0.227544170 0.381795230 0.212190880
0.097716220 0.464497440 0.156893590
0.108536740 0.440557810 0.269139540
0.146378550 0.417990340 0.183386940
0.161645440 0.586804550 0.087208290
0.092130810 0.585901880 0.277996260
0.364516620 0.561640730 0.250245400
0.346627210 0.600083700 0.400861520
0.461016770 0.424002240 0.393016120
0.439155180 0.459567680 0.244182430
0.330971880 0.375147030 0.423606170
0.401882780 0.389889660 0.503400420
0.301372120 0.478052560 0.538247620
0.348829470 0.492641120 0.593504190
0.482203120 0.571474830 0.300851280
0.465302150 0.578733690 0.406783000
0.653771500 0.638585340 0.580157480
0.691812710 0.618611450 0.494170340
0.628248850 0.623210510 0.327730800
0.560839310 0.569236740 0.580890420
0.538971110 0.541739820 0.477065320
0.546418110 0.628627580 0.497406780
0.606865950 0.824558370 0.477394060
0.609923000 0.779495910 0.579493960
0.575486150 0.749938800 0.491895170
0.659446990 0.749965460 0.313462620
0.703131960 0.800152990 0.522904460
0.660123940 0.415317300 0.359235740
0.687825210 0.399707330 0.510857910
0.541696450 0.287386520 0.418031250
0.575400540 0.361919560 0.305497150
0.540981630 0.413160540 0.586555360
0.561653750 0.294633660 0.591548680
0.620061460 0.432212920 0.681516970
0.640653010 0.354553150 0.680421180
0.642764760 0.267185850 0.303005560
0.627756960 0.218028330 0.388252290
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)
0.20264462 0.52923263 0.30522911
0.25434705 0.39858517 0.25701614
0.12418518 0.45803935 0.20697567
0.65771610 0.63718354 0.50709034
0.56103176 0.57883243 0.50861306
0.60767560 0.77397274 0.50649844
0.25648734 0.49184438 0.26347458
0.15587574 0.53761391 0.22462436
0.34802231 0.54137810 0.33982716
0.43730542 0.47682375 0.34093607
0.36235810 0.42426260 0.46431228
0.61823917 0.57293882 0.45966587
0.65533227 0.72355713 0.46184257
0.64861397 0.42037557 0.45607280
0.58354925 0.31921346 0.38517910
0.57849374 0.36433884 0.58016607
0.26887454 0.52433175 0.16523272
0.29668530 0.51196468 0.33400112
0.18017647 0.56316346 0.13002880
0.12077392 0.59858935 0.25250976
0.61603505 0.58101903 0.34988865
0.63836305 0.49843722 0.48407762
0.65204192 0.71234241 0.35140660
0.70278780 0.76575944 0.47749967
0.38285184 0.47875877 0.38185207
0.33292027 0.46174839 0.54963700
0.45940383 0.55637089 0.34755724
0.60319401 0.36828876 0.47368358
0.61352439 0.38329992 0.66738288
0.61838340 0.25646105 0.34750834
0.19090126 0.50085427 0.36387807
0.21052315 0.58015676 0.32918751
0.24351098 0.54541586 0.13486159
0.24913967 0.37557271 0.32280427
0.28604683 0.37956731 0.23027998
0.22754417 0.38179523 0.21219088
0.09771622 0.46449744 0.15689359
0.10853674 0.44055781 0.26913954
0.14637855 0.41799034 0.18338694
0.16164544 0.58680455 0.08720829
0.09213081 0.58590188 0.27799626
0.36451662 0.56164073 0.25024540
0.34662721 0.60008370 0.40086152
0.46101677 0.42400224 0.39301612
0.43915518 0.45956768 0.24418243
0.33097188 0.37514703 0.42360617
0.40188278 0.38988966 0.50340042
0.30137212 0.47805256 0.53824762
0.34882947 0.49264112 0.59350419
0.48220312 0.57147483 0.30085128
0.46530215 0.57873369 0.40678300
0.65377150 0.63858534 0.58015748
0.69181271 0.61861145 0.49417034
0.62824885 0.62321051 0.32773080
0.56083931 0.56923674 0.58089042
0.53897111 0.54173982 0.47706532
0.54641811 0.62862758 0.49740678
0.60686595 0.82455837 0.47739406
0.60992300 0.77949591 0.57949396
0.57548615 0.74993880 0.49189517
0.65944699 0.74996546 0.31346262
0.70313196 0.80015299 0.52290446
0.66012394 0.41531730 0.35923574
0.68782521 0.39970733 0.51085791
0.54169645 0.28738652 0.41803125
0.57540054 0.36191956 0.30549715
0.54098163 0.41316054 0.58655536
0.56165375 0.29463366 0.59154868
0.62006146 0.43221292 0.68151697
0.64065301 0.35455315 0.68042118
0.64276476 0.26718585 0.30300556
0.62775696 0.21802833 0.38825229
position of ions in cartesian coordinates (Angst):
6.07933860 10.58465260 4.57843665
7.63041150 7.97170340 3.85524210
3.72555540 9.16078700 3.10463505
19.73148300 12.74367080 7.60635510
16.83095280 11.57664860 7.62919590
18.23026800 15.47945480 7.59747660
7.69462020 9.83688760 3.95211870
4.67627220 10.75227820 3.36936540
10.44066930 10.82756200 5.09740740
13.11916260 9.53647500 5.11404105
10.87074300 8.48525200 6.96468420
18.54717510 11.45877640 6.89498805
19.65996810 14.47114260 6.92763855
19.45841910 8.40751140 6.84109200
17.50647750 6.38426920 5.77768650
17.35481220 7.28677680 8.70249105
8.06623620 10.48663500 2.47849080
8.90055900 10.23929360 5.01001680
5.40529410 11.26326920 1.95043200
3.62321760 11.97178700 3.78764640
18.48105150 11.62038060 5.24832975
19.15089150 9.96874440 7.26116430
19.56125760 14.24684820 5.27109900
21.08363400 15.31518880 7.16249505
11.48555520 9.57517540 5.72778105
9.98760810 9.23496780 8.24455500
13.78211490 11.12741780 5.21335860
18.09582030 7.36577520 7.10525370
18.40573170 7.66599840 10.01074320
18.55150200 5.12922100 5.21262510
5.72703780 10.01708540 5.45817105
6.31569450 11.60313520 4.93781265
7.30532940 10.90831720 2.02292385
7.47419010 7.51145420 4.84206405
8.58140490 7.59134620 3.45419970
6.82632510 7.63590460 3.18286320
2.93148660 9.28994880 2.35340385
3.25610220 8.81115620 4.03709310
4.39135650 8.35980680 2.75080410
4.84936320 11.73609100 1.30812435
2.76392430 11.71803760 4.16994390
10.93549860 11.23281460 3.75368100
10.39881630 12.00167400 6.01292280
13.83050310 8.48004480 5.89524180
13.17465540 9.19135360 3.66273645
9.92915640 7.50294060 6.35409255
12.05648340 7.79779320 7.55100630
9.04116360 9.56105120 8.07371430
10.46488410 9.85282240 8.90256285
14.46609360 11.42949660 4.51276920
13.95906450 11.57467380 6.10174500
19.61314500 12.77170680 8.70236220
20.75438130 12.37222900 7.41255510
18.84746550 12.46421020 4.91596200
16.82517930 11.38473480 8.71335630
16.16913330 10.83479640 7.15597980
16.39254330 12.57255160 7.46110170
18.20597850 16.49116740 7.16091090
18.29769000 15.58991820 8.69240940
17.26458450 14.99877600 7.37842755
19.78340970 14.99930920 4.70193930
21.09395880 16.00305980 7.84356690
19.80371820 8.30634600 5.38853610
20.63475630 7.99414660 7.66286865
16.25089350 5.74773040 6.27046875
17.26201620 7.23839120 4.58245725
16.22944890 8.26321080 8.79833040
16.84961250 5.89267320 8.87323020
18.60184380 8.64425840 10.22275455
19.21959030 7.09106300 10.20631770
19.28294280 5.34371700 4.54508340
18.83270880 4.36056660 5.82378435
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2380
Maximum index for augmentation-charges 1419 (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) : 0.1447037E+04 (-0.4418992E+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 = 13791.02322775
-Hartree energ DENC = -19310.21291923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69022633
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02236428
eigenvalues EBANDS = -1103.33628853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.03656280 eV
energy without entropy = 1447.01419852 energy(sigma->0) = 1447.02910804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219258E+04 (-0.1142199E+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 = 13791.02322775
-Hartree energ DENC = -19310.21291923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69022633
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01764609
eigenvalues EBANDS = -2322.58940285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.77873028 eV
energy without entropy = 227.76108419 energy(sigma->0) = 227.77284825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5905975E+03 (-0.5872000E+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 = 13791.02322775
-Hartree energ DENC = -19310.21291923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69022633
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02765266
eigenvalues EBANDS = -2913.19690283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.81876312 eV
energy without entropy = -362.84641579 energy(sigma->0) = -362.82798068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065622E+02 (-0.7038687E+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 = 13791.02322775
-Hartree energ DENC = -19310.21291923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69022633
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03904190
eigenvalues EBANDS = -2983.86451216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47498322 eV
energy without entropy = -433.51402512 energy(sigma->0) = -433.48799718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585762E+01 (-0.1583414E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2841375 magnetization
Broyden mixing:
rms(total) = 0.42596E+01 rms(broyden)= 0.42571E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -19310.21291923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69022633
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927652
eigenvalues EBANDS = -2985.45050901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06074544 eV
energy without entropy = -435.10002197 energy(sigma->0) = -435.07383762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597076E+02 (-0.1479654E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3907081 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -19738.93199639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00105466
PAW double counting = 10119.99255715 -9974.49742407
entropy T*S EENTRO = 0.04644521
eigenvalues EBANDS = -2530.96555896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08998905 eV
energy without entropy = -389.13643427 energy(sigma->0) = -389.10547079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472930E+01 (-0.1340894E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0980942 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -19881.60951185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22061874
PAW double counting = 15009.92144672 -14865.14647140
entropy T*S EENTRO = 0.02870125
eigenvalues EBANDS = -2392.29677549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61705868 eV
energy without entropy = -385.64575994 energy(sigma->0) = -385.62662577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1472084E+01 (-0.2127718E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1951382 magnetization
Broyden mixing:
rms(total) = 0.43122E+00 rms(broyden)= 0.43114E+00
rms(prec ) = 0.45072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2773 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -19954.66770657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20849199
PAW double counting = 17224.59244468 -17080.02630113
entropy T*S EENTRO = 0.03801847
eigenvalues EBANDS = -2321.55485514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14497435 eV
energy without entropy = -384.18299282 energy(sigma->0) = -384.15764717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5445281E+00 (-0.1619828E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1664118 magnetization
Broyden mixing:
rms(total) = 0.13210E+00 rms(broyden)= 0.13194E+00
rms(prec ) = 0.15073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
2.2945 1.0767 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20037.56460697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42224247
PAW double counting = 18909.23773514 -18764.98083015
entropy T*S EENTRO = 0.02267879
eigenvalues EBANDS = -2242.00259885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60044622 eV
energy without entropy = -383.62312501 energy(sigma->0) = -383.60800582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6988107E-01 (-0.2513555E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1582080 magnetization
Broyden mixing:
rms(total) = 0.10269E+00 rms(broyden)= 0.10251E+00
rms(prec ) = 0.11940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.3087 1.0931 1.0278 0.7683 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20053.96016800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84620936
PAW double counting = 18969.04945986 -18824.76188776
entropy T*S EENTRO = 0.03587389
eigenvalues EBANDS = -2226.00498585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53056515 eV
energy without entropy = -383.56643904 energy(sigma->0) = -383.54252311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1854119E-01 (-0.2736764E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1535170 magnetization
Broyden mixing:
rms(total) = 0.10006E+00 rms(broyden)= 0.99859E-01
rms(prec ) = 0.11771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.2469 1.3151 1.1012 1.1012 0.9209 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20062.81457976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04390646
PAW double counting = 18988.73532535 -18844.42280164
entropy T*S EENTRO = 0.04007922
eigenvalues EBANDS = -2217.35888694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51202395 eV
energy without entropy = -383.55210317 energy(sigma->0) = -383.52538369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2057580E-01 (-0.2812283E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1577451 magnetization
Broyden mixing:
rms(total) = 0.94249E-01 rms(broyden)= 0.93977E-01
rms(prec ) = 0.10766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.1027 1.8250 1.0627 1.0627 0.7330 0.7330 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20077.07566453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25939438
PAW double counting = 18970.31435483 -18825.94459789
entropy T*S EENTRO = 0.04320773
eigenvalues EBANDS = -2203.35307603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49144815 eV
energy without entropy = -383.53465588 energy(sigma->0) = -383.50585073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2006947E-01 (-0.1686547E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1530983 magnetization
Broyden mixing:
rms(total) = 0.66422E-01 rms(broyden)= 0.66138E-01
rms(prec ) = 0.79097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.1519 2.1519 1.0923 1.0923 0.7473 0.7473 0.4393 0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20086.58543273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43862752
PAW double counting = 18963.75988587 -18819.36874925
entropy T*S EENTRO = 0.04504428
eigenvalues EBANDS = -2194.02568772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47137868 eV
energy without entropy = -383.51642296 energy(sigma->0) = -383.48639344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1166930E-01 (-0.2289288E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1513590 magnetization
Broyden mixing:
rms(total) = 0.38993E-01 rms(broyden)= 0.38865E-01
rms(prec ) = 0.49453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.6215 2.6215 1.0975 1.0975 0.9019 0.9019 0.8464 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20099.05245578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64811244
PAW double counting = 18957.78519574 -18813.36578785
entropy T*S EENTRO = 0.04280620
eigenvalues EBANDS = -2181.78251347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45970939 eV
energy without entropy = -383.50251559 energy(sigma->0) = -383.47397812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2655603E-02 (-0.1602677E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1488047 magnetization
Broyden mixing:
rms(total) = 0.25614E-01 rms(broyden)= 0.25490E-01
rms(prec ) = 0.32587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.9268 2.5952 1.1267 1.1267 1.0586 0.8990 0.8990 0.5234 0.4312 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20117.38365977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91608731
PAW double counting = 18935.02715197 -18790.57136586
entropy T*S EENTRO = 0.04271963
eigenvalues EBANDS = -2163.75292041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45705378 eV
energy without entropy = -383.49977342 energy(sigma->0) = -383.47129366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4839927E-02 (-0.6803301E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1478211 magnetization
Broyden mixing:
rms(total) = 0.19162E-01 rms(broyden)= 0.19131E-01
rms(prec ) = 0.24662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
3.3681 2.5261 1.1379 1.1379 0.9624 0.9624 1.0063 0.7278 0.7278 0.4121
0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20124.10171223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99077160
PAW double counting = 18923.73978099 -18779.27859477
entropy T*S EENTRO = 0.04357291
eigenvalues EBANDS = -2157.12064556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46189371 eV
energy without entropy = -383.50546662 energy(sigma->0) = -383.47641801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7837955E-02 (-0.2540987E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1469784 magnetization
Broyden mixing:
rms(total) = 0.13115E-01 rms(broyden)= 0.13086E-01
rms(prec ) = 0.17365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
3.8651 2.4656 1.5164 1.1640 1.1640 0.9964 0.9964 0.8426 0.8426 0.5809
0.4199 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20131.42839471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04918506
PAW double counting = 18907.61580320 -18763.14663690
entropy T*S EENTRO = 0.04441976
eigenvalues EBANDS = -2149.86904142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46973166 eV
energy without entropy = -383.51415142 energy(sigma->0) = -383.48453825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1025710E-01 (-0.2374911E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1465922 magnetization
Broyden mixing:
rms(total) = 0.80976E-02 rms(broyden)= 0.80662E-02
rms(prec ) = 0.10920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
4.4975 2.4931 2.2208 1.2258 1.0205 1.0205 1.0044 1.0044 0.8941 0.8941
0.5749 0.4198 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20138.30885969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09666318
PAW double counting = 18899.95643398 -18755.48621563
entropy T*S EENTRO = 0.04600135
eigenvalues EBANDS = -2143.04894531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47998877 eV
energy without entropy = -383.52599012 energy(sigma->0) = -383.49532255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1032472E-01 (-0.2177481E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1466271 magnetization
Broyden mixing:
rms(total) = 0.79945E-02 rms(broyden)= 0.79672E-02
rms(prec ) = 0.96436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
4.6704 2.5061 2.2857 1.2106 1.0205 1.0205 1.0344 1.0344 0.8935 0.8935
0.5708 0.4194 0.4194 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20143.15877291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10851062
PAW double counting = 18896.05931954 -18751.58877916
entropy T*S EENTRO = 0.04865689
eigenvalues EBANDS = -2138.22418182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49031348 eV
energy without entropy = -383.53897037 energy(sigma->0) = -383.50653244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2481343E-02 (-0.9944006E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1466306 magnetization
Broyden mixing:
rms(total) = 0.88138E-02 rms(broyden)= 0.88035E-02
rms(prec ) = 0.10387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
4.6643 2.5031 2.3457 1.0198 1.0198 1.1727 1.0381 1.0381 0.8650 0.8650
0.5672 0.4200 0.4200 0.5022 0.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20143.97459267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10950152
PAW double counting = 18896.84566071 -18752.37497385
entropy T*S EENTRO = 0.04978925
eigenvalues EBANDS = -2137.41311312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49279482 eV
energy without entropy = -383.54258407 energy(sigma->0) = -383.50939124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1267276E-03 (-0.1104434E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1467365 magnetization
Broyden mixing:
rms(total) = 0.89215E-02 rms(broyden)= 0.89206E-02
rms(prec ) = 0.10518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
4.6752 2.5006 2.3631 1.0363 1.0363 1.1629 1.0346 1.0346 0.8606 0.8606
0.5687 0.4200 0.4200 0.5176 0.5176 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20144.01532219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10981463
PAW double counting = 18897.58614542 -18753.11567402
entropy T*S EENTRO = 0.04994690
eigenvalues EBANDS = -2137.37276563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49292155 eV
energy without entropy = -383.54286845 energy(sigma->0) = -383.50957052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2057637E-04 (-0.4353539E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1467289 magnetization
Broyden mixing:
rms(total) = 0.91992E-02 rms(broyden)= 0.91991E-02
rms(prec ) = 0.10733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
5.1275 1.9526 2.6183 2.3767 1.0840 1.0840 1.1919 1.0764 1.0764 0.8604
0.8604 0.5816 0.5816 0.4202 0.4202 0.6125 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20144.03003612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10988190
PAW double counting = 18897.46091865 -18752.99044742
entropy T*S EENTRO = 0.04986004
eigenvalues EBANDS = -2137.35801136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49290098 eV
energy without entropy = -383.54276101 energy(sigma->0) = -383.50952099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.5210187E-03 (-0.6702103E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470414 magnetization
Broyden mixing:
rms(total) = 0.10524E-01 rms(broyden)= 0.10499E-01
rms(prec ) = 0.11424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
5.4584 2.5468 2.7072 2.4990 1.0704 1.0704 1.1144 1.1144 1.1507 0.8448
0.8448 0.6878 0.6878 0.5534 0.4202 0.4202 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20144.71070879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11364496
PAW double counting = 18892.33228410 -18747.86058963
entropy T*S EENTRO = 0.04666935
eigenvalues EBANDS = -2136.67861330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49237996 eV
energy without entropy = -383.53904930 energy(sigma->0) = -383.50793641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2250806E-02 (-0.8036724E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1466835 magnetization
Broyden mixing:
rms(total) = 0.10634E-01 rms(broyden)= 0.10626E-01
rms(prec ) = 0.11282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
5.6002 2.9145 2.7072 2.4871 1.1912 1.0911 1.0911 1.0756 1.0756 0.7213
0.7213 0.8728 0.8728 0.6670 0.6670 0.4202 0.4202 0.5858 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20145.51987327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11870750
PAW double counting = 18894.00866809 -18749.53792485
entropy T*S EENTRO = 0.04485929
eigenvalues EBANDS = -2135.87400087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49463076 eV
energy without entropy = -383.53949005 energy(sigma->0) = -383.50958386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1007257E-02 (-0.3189472E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1467799 magnetization
Broyden mixing:
rms(total) = 0.98309E-02 rms(broyden)= 0.98266E-02
rms(prec ) = 0.10484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
5.7719 3.1665 2.7348 2.4706 0.9580 0.9580 1.0903 1.0903 1.1558 1.1558
1.1475 0.8599 0.8599 0.6243 0.6243 0.6884 0.6884 0.4202 0.4202 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20145.73117155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11747717
PAW double counting = 18893.87829156 -18749.40710980
entropy T*S EENTRO = 0.04365585
eigenvalues EBANDS = -2135.66171458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49563802 eV
energy without entropy = -383.53929387 energy(sigma->0) = -383.51018997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.2651754E-02 (-0.1814369E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1466093 magnetization
Broyden mixing:
rms(total) = 0.80072E-02 rms(broyden)= 0.80011E-02
rms(prec ) = 0.86017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
6.6295 3.6486 3.1110 2.2489 2.0508 1.1698 1.1698 1.1684 1.1684 1.1555
1.1555 0.8343 0.8343 0.6699 0.6699 0.7543 0.7543 0.7220 0.5634 0.4202
0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20146.23189520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11723274
PAW double counting = 18895.96418582 -18751.49307219
entropy T*S EENTRO = 0.04227011
eigenvalues EBANDS = -2135.16194440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49828977 eV
energy without entropy = -383.54055989 energy(sigma->0) = -383.51237981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.7720351E-02 (-0.2039487E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1465531 magnetization
Broyden mixing:
rms(total) = 0.62282E-02 rms(broyden)= 0.62174E-02
rms(prec ) = 0.65704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
6.6697 3.7169 3.0888 2.2683 1.9935 1.2293 1.2293 1.1469 1.1469 1.1420
1.1420 0.6737 0.6737 0.8299 0.8299 0.7337 0.7337 0.7351 0.4202 0.4202
0.5643 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.32412266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10675107
PAW double counting = 18902.49437262 -18758.02300249
entropy T*S EENTRO = 0.03912246
eigenvalues EBANDS = -2134.06406446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50601012 eV
energy without entropy = -383.54513258 energy(sigma->0) = -383.51905094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2865514E-03 (-0.1058754E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1464290 magnetization
Broyden mixing:
rms(total) = 0.75451E-02 rms(broyden)= 0.75435E-02
rms(prec ) = 0.79616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
6.6669 3.7986 3.0709 2.2695 1.9972 1.2735 1.2735 1.1630 1.1630 1.0979
1.0979 0.8337 0.8337 0.6765 0.6765 0.7370 0.7370 0.7288 0.5642 0.4202
0.4202 0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.34509297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10672212
PAW double counting = 18902.20621148 -18757.73476565
entropy T*S EENTRO = 0.03885868
eigenvalues EBANDS = -2134.04316368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50629668 eV
energy without entropy = -383.54515536 energy(sigma->0) = -383.51924957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4169866E-04 (-0.4051833E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1464477 magnetization
Broyden mixing:
rms(total) = 0.81325E-02 rms(broyden)= 0.81324E-02
rms(prec ) = 0.85438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
6.7216 3.7479 3.0564 2.2556 1.9283 1.3501 1.3501 1.0832 1.0832 1.1284
1.1284 0.6809 0.6809 0.8282 0.8282 0.7610 0.7278 0.7278 0.5633 0.4202
0.4202 0.4831 0.2270 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.34801265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10672492
PAW double counting = 18902.19477286 -18757.72330334
entropy T*S EENTRO = 0.03879980
eigenvalues EBANDS = -2134.04025331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50633837 eV
energy without entropy = -383.54513817 energy(sigma->0) = -383.51927164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3441463E-03 (-0.2110559E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1464210 magnetization
Broyden mixing:
rms(total) = 0.97927E-02 rms(broyden)= 0.97922E-02
rms(prec ) = 0.10205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
7.0251 3.1451 3.2947 2.3622 2.1299 1.1039 1.2590 1.2590 1.2219 1.2219
0.9137 0.9137 0.8922 0.8922 0.7010 0.7010 0.7938 0.7938 0.7593 0.7593
0.7149 0.4202 0.4202 0.5627 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.38230497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10631253
PAW double counting = 18902.23863427 -18757.76721402
entropy T*S EENTRO = 0.03887147
eigenvalues EBANDS = -2134.00591514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50668252 eV
energy without entropy = -383.54555399 energy(sigma->0) = -383.51963968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1652704E-02 (-0.1036886E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1461372 magnetization
Broyden mixing:
rms(total) = 0.16403E-01 rms(broyden)= 0.16399E-01
rms(prec ) = 0.16763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
7.1325 3.3915 2.4043 2.3255 2.3255 1.7365 1.2376 1.2376 1.2293 1.2293
0.9536 0.9536 0.9341 0.8945 0.8945 0.7686 0.7686 0.7024 0.7024 0.7015
0.7015 0.4202 0.4202 0.6577 0.5635 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.54326319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10545111
PAW double counting = 18906.26452430 -18761.79404350
entropy T*S EENTRO = 0.04155617
eigenvalues EBANDS = -2133.84749346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50833523 eV
energy without entropy = -383.54989140 energy(sigma->0) = -383.52218728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2366517E-03 (-0.1182154E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1461942 magnetization
Broyden mixing:
rms(total) = 0.16300E-01 rms(broyden)= 0.16297E-01
rms(prec ) = 0.16544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
7.1378 3.4301 2.3758 2.3099 2.3099 1.7810 1.2217 1.2217 1.2289 1.2289
1.0055 1.0055 0.9430 0.8773 0.8773 0.7029 0.7029 0.7165 0.7165 0.7186
0.7186 0.6528 0.5636 0.4202 0.4202 0.3702 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.56362995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10463397
PAW double counting = 18907.21653939 -18762.74570897
entropy T*S EENTRO = 0.04374472
eigenvalues EBANDS = -2133.82908438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50857188 eV
energy without entropy = -383.55231660 energy(sigma->0) = -383.52315345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1022623E-03 (-0.2701308E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1462372 magnetization
Broyden mixing:
rms(total) = 0.14194E-01 rms(broyden)= 0.14193E-01
rms(prec ) = 0.14416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
7.1400 3.4087 2.2730 2.3050 2.3050 1.8764 1.2067 1.2067 1.2312 1.2312
1.0134 1.0134 0.9483 0.8730 0.8730 0.6882 0.6882 0.7137 0.7137 0.7027
0.7027 0.6502 0.5640 0.4202 0.4202 0.1642 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.57139743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10429827
PAW double counting = 18907.05439385 -18762.58346782
entropy T*S EENTRO = 0.04379668
eigenvalues EBANDS = -2133.82123103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50867414 eV
energy without entropy = -383.55247082 energy(sigma->0) = -383.52327303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4660886E-05 (-0.4322242E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1462372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.02322775
-Hartree energ DENC = -20147.57135015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10430319
PAW double counting = 18907.04420679 -18762.57327824
entropy T*S EENTRO = 0.04380676
eigenvalues EBANDS = -2133.82130050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50867880 eV
energy without entropy = -383.55248556 energy(sigma->0) = -383.52328105
--------------------------------------------------------------------------------------------------------
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 -57.5788 2 -57.4124 3 -57.9593 4 -57.6644 5 -57.5914
6 -58.0323 7 -93.0609 8 -93.5076 9 -93.0369 10 -92.7719
11 -92.7637 12 -93.2051 13 -93.5805 14 -93.1604 15 -92.8239
16 -92.8707 17 -79.3712 18 -79.7103 19 -80.4283 20 -80.2505
21 -79.5074 22 -79.8377 23 -80.5001 24 -80.2627 25 -71.9483
26 -72.2097 27 -72.2247 28 -71.9543 29 -72.3723 30 -72.2730
31 -41.6884 32 -41.5976 33 -43.3952 34 -41.2093 35 -41.1692
36 -41.2663 37 -41.7641 38 -41.7990 39 -41.7334 40 -44.7296
41 -44.6395 42 -39.7535 43 -39.7312 44 -39.6928 45 -39.7597
46 -39.7056 47 -39.7926 48 -42.9252 49 -42.8881 50 -42.8393
51 -43.0327 52 -41.7869 53 -41.6879 54 -43.5759 55 -41.3890
56 -41.3248 57 -41.4655 58 -41.8125 59 -41.8531 60 -41.8000
61 -44.8377 62 -44.7248 63 -39.9169 64 -39.8662 65 -39.8477
66 -39.8263 67 -39.7941 68 -39.8592 69 -43.0337 70 -43.0877
71 -43.0498 72 -42.9860
E-fermi : -5.1663 XC(G=0): -1.0980 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0597 2.00000
2 -24.9967 2.00000
3 -24.4894 2.00000
4 -24.4410 2.00000
5 -24.1698 2.00000
6 -24.0524 2.00000
7 -23.6615 2.00000
8 -23.5229 2.00000
9 -20.5804 2.00000
10 -20.4871 2.00000
11 -20.3934 2.00000
12 -20.3009 2.00000
13 -19.5839 2.00000
14 -19.5077 2.00000
15 -17.3019 2.00000
16 -17.2221 2.00000
17 -16.8077 2.00000
18 -16.6927 2.00000
19 -16.4111 2.00000
20 -16.2670 2.00000
21 -13.7231 2.00000
22 -13.5813 2.00000
23 -13.3805 2.00000
24 -13.2245 2.00000
25 -12.8038 2.00000
26 -12.7850 2.00000
27 -12.5457 2.00000
28 -12.5038 2.00000
29 -12.2869 2.00000
30 -12.1357 2.00000
31 -11.7330 2.00000
32 -11.6256 2.00000
33 -11.4724 2.00000
34 -11.4090 2.00000
35 -11.3334 2.00000
36 -11.2799 2.00000
37 -10.5892 2.00000
38 -10.5048 2.00000
39 -10.2570 2.00000
40 -10.1719 2.00000
41 -10.0085 2.00000
42 -9.9230 2.00000
43 -9.8463 2.00000
44 -9.7818 2.00000
45 -9.6704 2.00000
46 -9.6359 2.00000
47 -9.5502 2.00000
48 -9.4865 2.00000
49 -9.4561 2.00000
50 -9.3703 2.00000
51 -9.2851 2.00000
52 -9.1958 2.00000
53 -9.1484 2.00000
54 -9.1064 2.00000
55 -9.0733 2.00000
56 -8.9395 2.00000
57 -8.8017 2.00000
58 -8.7204 2.00000
59 -8.6608 2.00000
60 -8.6277 2.00000
61 -8.4737 2.00000
62 -8.4490 2.00000
63 -8.2522 2.00000
64 -8.1831 2.00000
65 -8.1043 2.00000
66 -8.0688 2.00000
67 -7.9469 2.00000
68 -7.9162 2.00000
69 -7.8476 2.00000
70 -7.7969 2.00000
71 -7.5574 2.00000
72 -7.4545 2.00000
73 -7.4370 2.00000
74 -7.3456 2.00000
75 -7.2146 2.00000
76 -7.1032 2.00000
77 -7.0606 2.00000
78 -7.0289 2.00000
79 -6.8888 2.00000
80 -6.8417 2.00000
81 -6.7824 2.00000
82 -6.7253 2.00000
83 -6.7161 2.00000
84 -6.5646 2.00000
85 -6.1180 2.00000
86 -6.0673 2.00000
87 -5.9446 2.00000
88 -5.8811 2.00001
89 -5.5342 2.02594
90 -5.3792 2.06115
91 -5.3316 1.99298
92 -5.3064 1.91992
93 -0.8192 -0.00000
94 -0.7483 -0.00000
95 -0.3731 -0.00000
96 -0.3281 -0.00000
97 -0.1961 -0.00000
98 -0.0872 -0.00000
99 -0.0510 -0.00000
100 -0.0192 -0.00000
101 0.1614 0.00000
102 0.2007 0.00000
103 0.2821 0.00000
104 0.3423 0.00000
105 0.3562 0.00000
106 0.3893 0.00000
107 0.4667 0.00000
108 0.4891 0.00000
109 0.5479 0.00000
110 0.5710 0.00000
111 0.5969 0.00000
112 0.6027 0.00000
113 0.6318 0.00000
114 0.6775 0.00000
115 0.6986 0.00000
116 0.7310 0.00000
117 0.7729 0.00000
118 0.7907 0.00000
119 0.7969 0.00000
120 0.8208 0.00000
121 0.8581 0.00000
122 0.8868 0.00000
123 0.9155 0.00000
124 0.9661 0.00000
125 0.9998 0.00000
126 1.0244 0.00000
127 1.0389 0.00000
128 1.0625 0.00000
129 1.0891 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.103 0.200 -0.042 0.015 0.031 -0.007
-3.069 1.328 -0.077 -0.159 0.039 -0.008 -0.017 0.004
0.103 -0.077 1.589 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.159 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.042 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5057.55297 3574.51663 5158.94099 595.37745 -448.43945 1359.83953
Hartree 7060.10348 5700.68049 7387.22237 497.68132 -376.21435 1318.81740
E(xc) -723.77478 -723.97777 -723.80973 0.28017 -0.29934 -0.11342
Local -14110.48402-11263.67533-14512.81492 -1085.53134 802.99455 -2680.92978
n-local -65.36893 -62.96843 -64.50153 -0.01288 -0.31047 -1.43703
augment 11.02049 10.17856 10.05834 -0.31934 1.47849 -0.02214
Kinetic 2746.44514 2741.21190 2720.82193 -7.51151 20.92090 4.00986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7429067 -11.2712095 -11.3198141 -0.0361195 0.1303248 0.1644131
in kB -2.0904688 -2.0064974 -2.0151499 -0.0064300 0.0232004 0.0292688
external PRESSURE = -2.0373720 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
-----------------------------------------------------------------------------------------------
0.921E+02 -.314E+02 -.107E+03 -.909E+02 0.300E+02 0.103E+03 -.115E+01 0.139E+01 0.333E+01 -.406E-02 -.481E-03 -.117E-02
0.525E+02 0.182E+03 0.264E+02 -.522E+02 -.179E+03 -.261E+02 -.318E+00 -.298E+01 -.308E+00 -.360E-02 -.201E-02 -.332E-02
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.171E+01 -.256E+01 -.248E+00 0.145E-03 0.176E-02 0.568E-03
-.122E+03 -.281E+02 -.105E+03 0.120E+03 0.283E+02 0.102E+03 0.270E+01 -.226E+00 0.255E+01 -.132E-02 0.152E-02 -.502E-02
0.873E+02 -.525E+02 -.857E+02 -.844E+02 0.519E+02 0.845E+02 -.289E+01 0.553E+00 0.126E+01 0.113E-01 -.452E-02 0.109E-03
0.567E+02 -.147E+03 -.617E+02 -.545E+02 0.145E+03 0.604E+02 -.223E+01 0.170E+01 0.133E+01 0.436E-02 0.542E-03 -.473E-03
0.782E+02 0.541E+02 -.216E+01 -.804E+02 -.560E+02 0.601E+00 0.220E+01 0.182E+01 0.159E+01 -.104E-01 -.420E-02 -.534E-02
0.112E+03 0.230E+02 -.210E+02 -.112E+03 -.258E+02 0.227E+02 0.195E+00 0.275E+01 -.173E+01 -.587E-02 0.277E-02 0.425E-03
-.311E+02 -.160E+03 0.260E+02 0.328E+02 0.162E+03 -.271E+02 -.169E+01 -.252E+01 0.115E+01 -.276E-02 0.574E-02 -.105E-02
-.607E+02 0.939E+02 0.733E+02 0.623E+02 -.949E+02 -.741E+02 -.163E+01 0.104E+01 0.880E+00 0.827E-02 -.584E-02 -.320E-02
0.876E+01 0.161E+03 -.743E+02 -.899E+01 -.163E+03 0.756E+02 0.248E+00 0.218E+01 -.131E+01 -.584E-02 -.476E-02 0.101E-01
-.229E+02 -.482E+02 -.474E+02 0.212E+02 0.509E+02 0.477E+02 0.170E+01 -.270E+01 -.357E+00 -.464E-02 0.306E-02 -.958E-02
-.359E+02 -.870E+02 -.563E+02 0.339E+02 0.866E+02 0.589E+02 0.213E+01 0.586E+00 -.256E+01 0.472E-02 0.403E-02 -.450E-02
-.201E+03 0.100E+03 0.493E+02 0.203E+03 -.103E+03 -.509E+02 -.191E+01 0.231E+01 0.156E+01 -.165E-01 -.315E-01 -.103E-01
0.596E+02 0.952E+02 0.859E+02 -.615E+02 -.956E+02 -.876E+02 0.179E+01 0.376E+00 0.169E+01 0.422E-01 -.364E-01 -.840E-02
0.824E+02 0.107E+03 -.974E+02 -.840E+02 -.108E+03 0.992E+02 0.148E+01 0.223E+00 -.188E+01 -.126E-01 -.894E-02 -.652E-01
-.927E+02 -.618E+02 0.261E+03 0.128E+03 0.582E+02 -.272E+03 -.356E+02 0.363E+01 0.108E+02 -.841E-02 -.600E-03 -.712E-02
0.650E+02 -.546E+02 -.101E+03 -.717E+02 0.514E+02 0.119E+03 0.670E+01 0.322E+01 -.173E+02 -.139E-01 0.670E-03 -.533E-02
0.588E+02 -.110E+03 0.243E+03 -.252E+02 0.101E+03 -.242E+03 -.336E+02 0.930E+01 -.125E+01 -.556E-03 -.164E-02 -.222E-02
0.227E+03 -.229E+03 -.542E+02 -.211E+03 0.262E+03 0.466E+02 -.159E+02 -.334E+02 0.768E+01 -.782E-03 0.698E-02 0.146E-02
-.197E+02 0.264E+02 0.287E+03 0.459E+01 -.554E+02 -.306E+03 0.151E+02 0.290E+02 0.184E+02 0.736E-02 -.105E-01 -.355E-02
-.195E+03 0.453E+02 -.843E+02 0.200E+03 -.434E+02 0.991E+02 -.586E+01 -.192E+01 -.147E+02 -.112E-01 -.267E-01 -.143E-01
-.834E+02 -.113E+03 0.249E+03 0.741E+02 0.794E+02 -.255E+03 0.927E+01 0.333E+02 0.566E+01 0.984E-03 -.960E-02 -.118E-02
-.302E+03 -.172E+03 -.277E+02 0.328E+03 0.159E+03 0.359E+01 -.261E+02 0.132E+02 0.241E+02 0.101E-01 -.146E-02 -.533E-02
-.183E+02 0.469E+02 -.692E+01 0.183E+02 -.484E+02 0.743E+01 -.265E-02 0.147E+01 -.482E+00 -.102E-01 -.864E-02 -.852E-03
0.901E+02 0.413E+02 -.200E+03 -.888E+02 -.566E+02 0.204E+03 -.112E+01 0.154E+02 -.334E+01 -.945E-02 0.512E-04 0.155E-01
-.134E+02 -.120E+03 0.602E+02 -.151E+00 0.120E+03 -.651E+02 0.137E+02 -.336E-01 0.444E+01 0.188E-01 -.105E-02 -.413E-03
-.288E+02 0.123E+03 0.362E+00 0.277E+02 -.123E+03 -.845E-01 0.106E+01 0.640E+00 -.147E+00 0.114E-01 -.158E-01 -.246E-02
-.594E+02 0.765E+02 -.208E+03 0.460E+02 -.817E+02 0.215E+03 0.134E+02 0.542E+01 -.616E+01 0.345E-02 -.353E-02 -.335E-01
-.677E+02 0.179E+03 0.979E+02 0.540E+02 -.180E+03 -.103E+03 0.137E+02 0.850E+00 0.565E+01 -.760E-02 -.772E-02 -.907E-02
0.427E+02 0.274E+02 -.719E+02 -.443E+02 -.301E+02 0.761E+02 0.164E+01 0.266E+01 -.421E+01 -.134E-02 -.748E-03 0.118E-02
0.753E+01 -.738E+02 -.425E+02 -.640E+01 0.786E+02 0.442E+02 -.113E+01 -.484E+01 -.176E+01 -.994E-03 0.132E-02 0.396E-03
0.436E+02 -.479E+02 0.766E+02 -.496E+02 0.513E+02 -.804E+02 0.606E+01 -.347E+01 0.387E+01 -.302E-02 0.848E-03 -.215E-02
0.254E+02 0.630E+02 -.496E+02 -.261E+02 -.653E+02 0.544E+02 0.725E+00 0.230E+01 -.482E+01 -.104E-02 -.111E-02 0.918E-03
-.376E+02 0.598E+02 0.335E+02 0.422E+02 -.618E+02 -.355E+02 -.467E+01 0.190E+01 0.197E+01 0.665E-03 -.127E-02 -.167E-02
0.484E+02 0.580E+02 0.410E+02 -.522E+02 -.597E+02 -.443E+02 0.387E+01 0.168E+01 0.328E+01 -.149E-02 -.691E-03 -.157E-02
0.708E+02 0.141E+02 0.469E+02 -.747E+02 -.135E+02 -.506E+02 0.388E+01 -.576E+00 0.367E+01 0.344E-03 0.889E-04 0.546E-03
0.557E+02 0.403E+02 -.476E+02 -.580E+02 -.421E+02 0.521E+02 0.229E+01 0.177E+01 -.451E+01 -.924E-04 0.480E-03 -.329E-03
0.215E+01 0.679E+02 0.276E+02 0.109E+01 -.718E+02 -.293E+02 -.323E+01 0.396E+01 0.175E+01 -.118E-03 0.650E-03 0.941E-04
0.632E+02 -.610E+02 0.924E+02 -.676E+02 0.650E+02 -.979E+02 0.454E+01 -.406E+01 0.556E+01 -.551E-03 0.145E-03 -.716E-03
0.112E+03 0.618E+00 -.439E+02 -.119E+03 -.243E+01 0.471E+02 0.725E+01 0.188E+01 -.322E+01 0.298E-02 0.169E-02 -.107E-02
-.141E+02 -.345E+02 0.480E+02 0.151E+02 0.354E+02 -.509E+02 -.103E+01 -.879E+00 0.286E+01 -.123E-02 0.874E-03 -.317E-02
0.658E+01 -.625E+02 -.270E+02 -.666E+01 0.650E+02 0.289E+02 0.739E-01 -.245E+01 -.190E+01 -.174E-02 0.183E-02 0.140E-02
-.167E+02 0.412E+02 -.842E+01 0.182E+02 -.434E+02 0.100E+02 -.147E+01 0.217E+01 -.159E+01 0.473E-02 -.425E-02 0.144E-02
-.882E+01 0.224E+02 0.551E+02 0.893E+01 -.232E+02 -.581E+02 -.969E-01 0.731E+00 0.299E+01 0.142E-02 -.248E-02 -.414E-02
0.245E+02 0.596E+02 -.128E+01 -.264E+02 -.616E+02 0.182E-01 0.194E+01 0.204E+01 0.126E+01 -.171E-02 -.148E-02 0.629E-03
-.186E+02 0.434E+02 -.307E+02 0.211E+02 -.449E+02 0.319E+02 -.246E+01 0.146E+01 -.122E+01 0.516E-03 -.166E-02 0.216E-02
0.851E+02 -.190E+02 -.254E+02 -.920E+02 0.212E+02 0.242E+02 0.678E+01 -.224E+01 0.118E+01 -.552E-03 -.189E-04 0.230E-02
-.192E+02 -.436E+02 -.776E+02 0.225E+02 0.478E+02 0.822E+02 -.331E+01 -.421E+01 -.465E+01 -.198E-02 -.269E-03 0.164E-02
-.445E+02 -.385E+02 0.669E+02 0.489E+02 0.405E+02 -.716E+02 -.463E+01 -.212E+01 0.486E+01 0.127E-02 -.550E-03 0.397E-03
-.590E+01 -.544E+02 -.599E+02 0.716E+01 0.578E+02 0.667E+02 -.121E+01 -.332E+01 -.645E+01 0.182E-02 -.690E-03 -.188E-02
-.196E+02 -.997E+01 -.856E+02 0.191E+02 0.101E+02 0.908E+02 0.526E+00 -.877E-01 -.525E+01 -.444E-03 0.470E-03 0.203E-03
-.926E+02 0.161E+02 -.752E+01 0.975E+02 -.179E+02 0.665E+01 -.489E+01 0.179E+01 0.877E+00 0.348E-03 0.161E-03 -.135E-02
-.347E+02 -.625E+02 0.745E+02 0.377E+02 0.695E+02 -.774E+02 -.299E+01 -.693E+01 0.296E+01 -.453E-05 -.293E-02 0.734E-03
0.166E+02 -.365E+01 -.798E+02 -.166E+02 0.269E+01 0.851E+02 0.851E-01 0.957E+00 -.528E+01 0.166E-02 -.380E-03 -.186E-02
0.463E+02 0.255E+02 0.732E+01 -.496E+02 -.292E+02 -.964E+01 0.326E+01 0.365E+01 0.231E+01 0.523E-02 -.133E-02 0.125E-02
0.425E+02 -.631E+02 -.900E+01 -.446E+02 0.679E+02 0.818E+01 0.217E+01 -.480E+01 0.801E+00 0.353E-02 -.147E-02 0.857E-03
0.116E+02 -.814E+02 0.138E+02 -.118E+02 0.863E+02 -.159E+02 0.173E+00 -.492E+01 0.210E+01 0.740E-03 -.172E-02 0.111E-02
0.457E+01 -.349E+02 -.733E+02 -.431E+01 0.355E+02 0.785E+02 -.253E+00 -.557E+00 -.530E+01 0.479E-03 0.195E-03 -.196E-02
0.626E+02 -.139E+02 -.589E+00 -.674E+02 0.116E+02 -.480E+00 0.475E+01 0.231E+01 0.106E+01 0.331E-02 0.112E-02 0.527E-03
-.335E+02 -.889E+02 0.867E+02 0.354E+02 0.953E+02 -.918E+02 -.191E+01 -.634E+01 0.507E+01 -.525E-03 -.364E-02 0.199E-02
-.364E+02 -.892E+02 -.723E+02 0.368E+02 0.952E+02 0.782E+02 -.337E+00 -.597E+01 -.581E+01 0.534E-03 -.376E-02 -.436E-02
-.453E+02 0.148E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.720E+00 0.159E+00 0.298E+01 -.267E-02 -.439E-02 0.305E-03
-.700E+02 0.256E+02 -.191E+02 0.724E+02 -.264E+02 0.208E+02 -.243E+01 0.849E+00 -.169E+01 -.284E-02 -.272E-02 -.344E-02
0.384E+02 0.422E+02 -.535E+00 -.410E+02 -.435E+02 0.152E+01 0.263E+01 0.133E+01 -.974E+00 0.848E-02 -.128E-02 -.271E-02
0.815E+01 0.403E+00 0.514E+02 -.869E+01 0.141E+01 -.539E+02 0.539E+00 -.178E+01 0.250E+01 0.503E-02 -.624E-02 0.254E-02
0.396E+02 -.331E+01 -.262E+02 -.419E+02 0.531E+01 0.264E+02 0.234E+01 -.199E+01 -.194E+00 0.191E-02 -.188E-02 -.532E-02
0.192E+02 0.563E+02 -.244E+02 -.203E+02 -.592E+02 0.248E+02 0.108E+01 0.287E+01 -.371E+00 0.141E-02 0.166E-03 -.738E-02
-.270E+02 -.581E+02 -.538E+02 0.282E+02 0.648E+02 0.554E+02 -.130E+01 -.684E+01 -.156E+01 0.576E-02 0.289E-01 0.265E-02
-.752E+02 0.566E+02 -.445E+02 0.810E+02 -.608E+02 0.460E+02 -.575E+01 0.413E+01 -.148E+01 0.245E-01 -.178E-01 0.119E-02
-.693E+02 0.116E+02 0.652E+02 0.747E+02 -.100E+02 -.702E+02 -.519E+01 -.151E+01 0.488E+01 -.263E-01 -.831E-02 0.233E-01
-.338E+02 0.830E+02 -.323E+02 0.356E+02 -.883E+02 0.364E+02 -.188E+01 0.539E+01 -.419E+01 -.102E-01 0.264E-01 -.223E-01
-----------------------------------------------------------------------------------------------
0.407E+02 -.600E+02 -.324E+02 0.995E-13 -.114E-12 0.306E-12 -.407E+02 0.601E+02 0.326E+02 0.112E-01 -.166E+00 -.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07934 10.58465 4.57844 0.034596 -0.002448 0.048610
7.63041 7.97170 3.85524 -0.014550 0.047579 -0.007285
3.72556 9.16079 3.10464 -0.009252 0.017730 -0.000277
19.73148 12.74367 7.60636 0.000308 -0.069260 -0.017518
16.83095 11.57665 7.62920 -0.017814 -0.007885 0.026026
18.23027 15.47945 7.59748 -0.019981 0.043721 0.002855
7.69462 9.83689 3.95212 -0.015289 -0.039447 0.020886
4.67627 10.75228 3.36937 0.049027 -0.077554 -0.026395
10.44067 10.82756 5.09741 0.003541 -0.048216 -0.000461
13.11916 9.53648 5.11404 -0.076777 0.018569 0.020831
10.87074 8.48525 6.96468 0.005152 0.016885 -0.022215
18.54718 11.45878 6.89499 0.032506 0.036792 -0.040837
19.65997 14.47114 6.92764 0.093119 0.123878 0.016170
19.45842 8.40751 6.84109 0.035796 0.031263 -0.045110
17.50648 6.38427 5.77769 -0.004087 -0.051385 -0.047822
17.35481 7.28678 8.70249 -0.075151 -0.055139 -0.142541
8.06624 10.48664 2.47849 -0.043484 0.038742 -0.050636
8.90056 10.23929 5.01002 -0.012321 0.016418 -0.003350
5.40529 11.26327 1.95043 -0.052125 0.071967 -0.076583
3.62322 11.97179 3.78765 -0.285297 0.008557 0.111048
18.48105 11.62038 5.24833 -0.056395 -0.088661 0.072395
19.15089 9.96874 7.26116 -0.008847 -0.049360 0.013272
19.56126 14.24685 5.27110 -0.054957 -0.049566 0.016817
21.08363 15.31519 7.16250 -0.074398 -0.098712 -0.041043
11.48556 9.57518 5.72778 0.006024 -0.039758 0.019625
9.98761 9.23497 8.24455 0.172626 0.038968 0.090655
13.78211 11.12742 5.21336 0.173154 -0.023124 -0.507344
18.09582 7.36578 7.10525 -0.000854 0.035775 0.127971
18.40573 7.66600 10.01074 0.020823 0.197415 0.023674
18.55150 5.12922 5.21263 -0.097408 -0.163690 0.216901
5.72704 10.01709 5.45817 0.020935 0.012731 -0.016932
6.31569 11.60314 4.93781 -0.002854 -0.023587 -0.013346
7.30533 10.90832 2.02292 0.054706 -0.054609 0.045438
7.47419 7.51145 4.84206 -0.005500 0.003405 0.003966
8.58140 7.59135 3.45420 0.012300 -0.020785 -0.010575
6.82633 7.63590 3.18286 0.001822 -0.016648 0.002466
2.93149 9.28995 2.35340 -0.009176 0.000100 -0.005711
3.25610 8.81116 4.03709 -0.008685 -0.008994 0.012968
4.39136 8.35981 2.75080 0.010227 -0.006495 -0.000727
4.84936 11.73609 1.30812 0.053124 -0.047060 0.061181
2.76392 11.71804 4.16994 0.213731 0.066963 -0.097445
10.93550 11.23281 3.75368 0.013109 0.006745 -0.022478
10.39882 12.00167 6.01292 -0.013083 0.033407 0.025853
13.83050 8.48004 5.89524 0.021338 -0.023918 0.022149
13.17466 9.19135 3.66274 0.014560 0.010241 -0.019357
9.92916 7.50294 6.35409 0.005668 -0.000171 0.003105
12.05648 7.79779 7.55101 -0.021460 0.013899 0.002295
9.04116 9.56105 8.07371 -0.086683 0.026449 -0.015159
10.46488 9.85282 8.90256 -0.070783 -0.079499 -0.087634
14.46609 11.42950 4.51277 -0.187269 -0.089413 0.197778
13.95906 11.57467 6.10174 0.049579 0.119704 0.286482
19.61314 12.77171 8.70236 0.005244 0.018491 0.024185
20.75438 12.37223 7.41256 -0.019391 -0.008156 0.008559
18.84747 12.46421 4.91596 0.045478 0.079610 -0.023522
16.82518 11.38473 8.71336 0.028003 0.001601 -0.014611
16.16913 10.83480 7.15598 0.015316 -0.005587 -0.011215
16.39254 12.57255 7.46110 0.008523 0.010336 -0.011201
18.20598 16.49117 7.16091 0.000783 -0.037138 0.001061
18.29769 15.58992 8.69241 0.008698 -0.008095 -0.025195
17.26458 14.99878 7.37843 0.010851 0.001784 -0.010273
19.78341 14.99931 4.70194 0.019803 0.040327 -0.025682
21.09396 16.00306 7.84357 -0.006561 0.039392 0.048329
19.80372 8.30635 5.38854 0.003475 0.009333 0.025750
20.63476 7.99415 7.66287 -0.030356 0.012449 -0.003261
16.25089 5.74773 6.27047 0.005355 0.011511 0.010091
17.26202 7.23839 4.58246 -0.001645 0.025403 0.004446
16.22945 8.26321 8.79833 0.003608 0.000715 0.017849
16.84961 5.89267 8.87323 0.016763 0.012326 0.018356
18.60184 8.64426 10.22275 -0.022656 -0.133126 -0.007758
19.21959 7.09106 10.20632 0.051500 -0.034913 0.022144
19.28294 5.34372 4.54508 0.133745 0.045520 -0.129881
18.83271 4.36057 5.82378 -0.049829 0.115699 -0.090809
-----------------------------------------------------------------------------------
total drift: 0.008231 -0.042116 -0.008227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5086788000 eV
energy without entropy= -383.5524855583 energy(sigma->0) = -383.52328105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.958
8 0.673 0.960 0.319 1.953
9 0.677 0.962 0.266 1.906
10 0.679 0.984 0.239 1.901
11 0.679 0.980 0.234 1.893
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.274 1.911
15 0.679 0.982 0.236 1.897
16 0.680 0.979 0.236 1.894
17 1.244 2.949 0.010 4.203
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.245 2.942 0.010 4.197
21 1.243 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.942 0.010 4.198
25 0.974 2.194 0.006 3.173
26 0.964 2.233 0.014 3.210
27 0.963 2.236 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.240 0.014 3.217
30 0.963 2.231 0.014 3.208
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.162 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 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.166
71 0.162 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.76 3.03 91.88
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 706.774
User time (sec): 628.772
System time (sec): 78.002
Elapsed time (sec): 707.835
Maximum memory used (kb): 1303372.
Average memory used (kb): N/A
Minor page faults: 392065
Major page faults: 0
Voluntary context switches: 12104