iterations/neb0_image01_iter62_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 10:59:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 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 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.156 0.538 0.224- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.579 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.767 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.549- 48 1.02 49 1.02 11 1.73
27 0.460 0.556 0.348- 51 1.01 50 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.75 16 1.76
29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.257 0.347- 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 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.477 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.466 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 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.01
72 0.627 0.218 0.387- 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)
0.202860270 0.529148490 0.304920010
0.254205310 0.398293570 0.257058010
0.124062460 0.458118920 0.207059700
0.657748720 0.637537460 0.507184060
0.561013910 0.578773060 0.509003520
0.607598630 0.774297740 0.505980490
0.256499580 0.491424910 0.263168460
0.155932490 0.537542710 0.224455960
0.348122860 0.541337280 0.339720870
0.437352230 0.476700000 0.341098340
0.362466310 0.424216930 0.464188920
0.618336440 0.573135390 0.460221480
0.655472660 0.724143070 0.461683050
0.648731670 0.420667670 0.456513140
0.583427200 0.319589540 0.385217630
0.578512630 0.363973170 0.580209340
0.268809080 0.523358490 0.164481140
0.296849320 0.511762050 0.333272480
0.180006360 0.563231060 0.129772810
0.120902330 0.598523340 0.253211280
0.615895940 0.580940400 0.350467580
0.638555900 0.498660100 0.484727370
0.652459220 0.712308270 0.351253040
0.702589770 0.766621470 0.477537730
0.383009980 0.478857260 0.382100610
0.332850220 0.461476690 0.549453230
0.459848650 0.556036640 0.347711550
0.603200130 0.368526350 0.473858030
0.613328700 0.383331350 0.667442020
0.618147300 0.256648230 0.347297950
0.191070300 0.501185470 0.363784220
0.210701130 0.580105180 0.328513610
0.243534170 0.545010970 0.134782320
0.248905620 0.375323740 0.322871450
0.285861350 0.379017050 0.230346320
0.227414520 0.381406900 0.212251730
0.097648960 0.464805400 0.156894110
0.108304050 0.440782400 0.269233910
0.146092260 0.417840380 0.183500330
0.161446370 0.586995490 0.087167140
0.092217380 0.585444940 0.278189080
0.364814310 0.561806460 0.250400200
0.346380020 0.600019870 0.400936520
0.461043920 0.423599340 0.392995550
0.439171700 0.459682640 0.244327530
0.331134860 0.375130860 0.423204660
0.401891580 0.389879100 0.503351880
0.301255880 0.477482680 0.537763710
0.348465280 0.492699350 0.593188060
0.482459090 0.571279470 0.300939970
0.465672940 0.578563190 0.406991150
0.654016720 0.639175870 0.580349800
0.691824070 0.619033940 0.493913400
0.628384580 0.622960580 0.328085590
0.560782530 0.569426710 0.581292360
0.539130380 0.541418080 0.477529990
0.546339890 0.628455300 0.497279500
0.606709250 0.824881190 0.477153960
0.610133170 0.779647980 0.578883780
0.575387950 0.750247390 0.491831550
0.659863810 0.749930810 0.313259680
0.702952510 0.800536660 0.523431220
0.660272550 0.415607600 0.359793810
0.687781120 0.399716500 0.511288730
0.541593610 0.288054670 0.418236290
0.575385510 0.362453070 0.305539510
0.540660210 0.412269730 0.586799830
0.562062230 0.294041450 0.591430350
0.619868260 0.432300950 0.681270830
0.640591080 0.354767200 0.680697410
0.642370770 0.267228170 0.302357910
0.627285720 0.217906850 0.387479550
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)
0.20286027 0.52914849 0.30492001
0.25420531 0.39829357 0.25705801
0.12406246 0.45811892 0.20705970
0.65774872 0.63753746 0.50718406
0.56101391 0.57877306 0.50900352
0.60759863 0.77429774 0.50598049
0.25649958 0.49142491 0.26316846
0.15593249 0.53754271 0.22445596
0.34812286 0.54133728 0.33972087
0.43735223 0.47670000 0.34109834
0.36246631 0.42421693 0.46418892
0.61833644 0.57313539 0.46022148
0.65547266 0.72414307 0.46168305
0.64873167 0.42066767 0.45651314
0.58342720 0.31958954 0.38521763
0.57851263 0.36397317 0.58020934
0.26880908 0.52335849 0.16448114
0.29684932 0.51176205 0.33327248
0.18000636 0.56323106 0.12977281
0.12090233 0.59852334 0.25321128
0.61589594 0.58094040 0.35046758
0.63855590 0.49866010 0.48472737
0.65245922 0.71230827 0.35125304
0.70258977 0.76662147 0.47753773
0.38300998 0.47885726 0.38210061
0.33285022 0.46147669 0.54945323
0.45984865 0.55603664 0.34771155
0.60320013 0.36852635 0.47385803
0.61332870 0.38333135 0.66744202
0.61814730 0.25664823 0.34729795
0.19107030 0.50118547 0.36378422
0.21070113 0.58010518 0.32851361
0.24353417 0.54501097 0.13478232
0.24890562 0.37532374 0.32287145
0.28586135 0.37901705 0.23034632
0.22741452 0.38140690 0.21225173
0.09764896 0.46480540 0.15689411
0.10830405 0.44078240 0.26923391
0.14609226 0.41784038 0.18350033
0.16144637 0.58699549 0.08716714
0.09221738 0.58544494 0.27818908
0.36481431 0.56180646 0.25040020
0.34638002 0.60001987 0.40093652
0.46104392 0.42359934 0.39299555
0.43917170 0.45968264 0.24432753
0.33113486 0.37513086 0.42320466
0.40189158 0.38987910 0.50335188
0.30125588 0.47748268 0.53776371
0.34846528 0.49269935 0.59318806
0.48245909 0.57127947 0.30093997
0.46567294 0.57856319 0.40699115
0.65401672 0.63917587 0.58034980
0.69182407 0.61903394 0.49391340
0.62838458 0.62296058 0.32808559
0.56078253 0.56942671 0.58129236
0.53913038 0.54141808 0.47752999
0.54633989 0.62845530 0.49727950
0.60670925 0.82488119 0.47715396
0.61013317 0.77964798 0.57888378
0.57538795 0.75024739 0.49183155
0.65986381 0.74993081 0.31325968
0.70295251 0.80053666 0.52343122
0.66027255 0.41560760 0.35979381
0.68778112 0.39971650 0.51128873
0.54159361 0.28805467 0.41823629
0.57538551 0.36245307 0.30553951
0.54066021 0.41226973 0.58679983
0.56206223 0.29404145 0.59143035
0.61986826 0.43230095 0.68127083
0.64059108 0.35476720 0.68069741
0.64237077 0.26722817 0.30235791
0.62728572 0.21790685 0.38747955
position of ions in cartesian coordinates (Angst):
6.08580810 10.58296980 4.57380015
7.62615930 7.96587140 3.85587015
3.72187380 9.16237840 3.10589550
19.73246160 12.75074920 7.60776090
16.83041730 11.57546120 7.63505280
18.22795890 15.48595480 7.58970735
7.69498740 9.82849820 3.94752690
4.67797470 10.75085420 3.36683940
10.44368580 10.82674560 5.09581305
13.12056690 9.53400000 5.11647510
10.87398930 8.48433860 6.96283380
18.55009320 11.46270780 6.90332220
19.66417980 14.48286140 6.92524575
19.46195010 8.41335340 6.84769710
17.50281600 6.39179080 5.77826445
17.35537890 7.27946340 8.70314010
8.06427240 10.46716980 2.46721710
8.90547960 10.23524100 4.99908720
5.40019080 11.26462120 1.94659215
3.62706990 11.97046680 3.79816920
18.47687820 11.61880800 5.25701370
19.15667700 9.97320200 7.27091055
19.57377660 14.24616540 5.26879560
21.07769310 15.33242940 7.16306595
11.49029940 9.57714520 5.73150915
9.98550660 9.22953380 8.24179845
13.79545950 11.12073280 5.21567325
18.09600390 7.37052700 7.10787045
18.39986100 7.66662700 10.01163030
18.54441900 5.13296460 5.20946925
5.73210900 10.02370940 5.45676330
6.32103390 11.60210360 4.92770415
7.30602510 10.90021940 2.02173480
7.46716860 7.50647480 4.84307175
8.57584050 7.58034100 3.45519480
6.82243560 7.62813800 3.18377595
2.92946880 9.29610800 2.35341165
3.24912150 8.81564800 4.03850865
4.38276780 8.35680760 2.75250495
4.84339110 11.73990980 1.30750710
2.76652140 11.70889880 4.17283620
10.94442930 11.23612920 3.75600300
10.39140060 12.00039740 6.01404780
13.83131760 8.47198680 5.89493325
13.17515100 9.19365280 3.66491295
9.93404580 7.50261720 6.34806990
12.05674740 7.79758200 7.55027820
9.03767640 9.54965360 8.06645565
10.45395840 9.85398700 8.89782090
14.47377270 11.42558940 4.51409955
13.97018820 11.57126380 6.10486725
19.62050160 12.78351740 8.70524700
20.75472210 12.38067880 7.40870100
18.85153740 12.45921160 4.92128385
16.82347590 11.38853420 8.71938540
16.17391140 10.82836160 7.16294985
16.39019670 12.56910600 7.45919250
18.20127750 16.49762380 7.15730940
18.30399510 15.59295960 8.68325670
17.26163850 15.00494780 7.37747325
19.79591430 14.99861620 4.69889520
21.08857530 16.01073320 7.85146830
19.80817650 8.31215200 5.39690715
20.63343360 7.99433000 7.66933095
16.24780830 5.76109340 6.27354435
17.26156530 7.24906140 4.58309265
16.21980630 8.24539460 8.80199745
16.86186690 5.88082900 8.87145525
18.59604780 8.64601900 10.21906245
19.21773240 7.09534400 10.21046115
19.27112310 5.34456340 4.53536865
18.81857160 4.35813700 5.81219325
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2381
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447266E+04 (-0.4419046E+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 = 13785.43853092
-Hartree energ DENC = -19304.36195518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69360334
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02095300
eigenvalues EBANDS = -1103.37515217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.26593209 eV
energy without entropy = 1447.24497908 energy(sigma->0) = 1447.25894775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223264E+04 (-0.1146188E+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 = 13785.43853092
-Hartree energ DENC = -19304.36195518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69360334
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02805435
eigenvalues EBANDS = -2326.64662081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.00156480 eV
energy without entropy = 223.97351045 energy(sigma->0) = 223.99221335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871523E+03 (-0.5837805E+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 = 13785.43853092
-Hartree energ DENC = -19304.36195518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69360334
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024530
eigenvalues EBANDS = -2913.80113755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.15076099 eV
energy without entropy = -363.18100630 energy(sigma->0) = -363.16084276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7036287E+02 (-0.7009099E+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 = 13785.43853092
-Hartree energ DENC = -19304.36195518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69360334
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03894030
eigenvalues EBANDS = -2984.17270502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51363345 eV
energy without entropy = -433.55257376 energy(sigma->0) = -433.52661356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573321E+01 (-0.1570830E+01)
number of electron 184.0000020 magnetization
augmentation part 8.2860990 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -19304.36195518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69360334
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911566
eigenvalues EBANDS = -2985.74620091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08695399 eV
energy without entropy = -435.12606965 energy(sigma->0) = -435.09999255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598775E+02 (-0.1482432E+02)
number of electron 184.0000012 magnetization
augmentation part 6.3912418 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -19733.22487076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01379446
PAW double counting = 10120.05201374 -9974.55893731
entropy T*S EENTRO = 0.04568595
eigenvalues EBANDS = -2531.10712297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09920038 eV
energy without entropy = -389.14488633 energy(sigma->0) = -389.11442903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475440E+01 (-0.1329803E+01)
number of electron 184.0000010 magnetization
augmentation part 6.0990199 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -19875.80236265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22942907
PAW double counting = 15009.25240414 -14864.47770801
entropy T*S EENTRO = 0.02797754
eigenvalues EBANDS = -2392.53373663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62376002 eV
energy without entropy = -385.65173757 energy(sigma->0) = -385.63308587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471259E+01 (-0.2226669E+00)
number of electron 184.0000011 magnetization
augmentation part 6.1952867 magnetization
Broyden mixing:
rms(total) = 0.43178E+00 rms(broyden)= 0.43171E+00
rms(prec ) = 0.45119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2759 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -19949.04000712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.22548242
PAW double counting = 17227.14347455 -17082.57869684
entropy T*S EENTRO = 0.03322390
eigenvalues EBANDS = -2321.61621451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15250110 eV
energy without entropy = -384.18572500 energy(sigma->0) = -384.16357573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5471530E+00 (-0.1564668E+00)
number of electron 184.0000011 magnetization
augmentation part 6.1680893 magnetization
Broyden mixing:
rms(total) = 0.12607E+00 rms(broyden)= 0.12593E+00
rms(prec ) = 0.14438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.2967 1.0780 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20031.81503596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43046831
PAW double counting = 18911.15642766 -18766.89935087
entropy T*S EENTRO = 0.01704970
eigenvalues EBANDS = -2242.17514342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60534806 eV
energy without entropy = -383.62239777 energy(sigma->0) = -383.61103130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7786715E-01 (-0.1499411E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1582376 magnetization
Broyden mixing:
rms(total) = 0.94692E-01 rms(broyden)= 0.94652E-01
rms(prec ) = 0.11152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.2667 1.2089 0.9617 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20048.83178646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87971306
PAW double counting = 18976.00703355 -18831.72046319
entropy T*S EENTRO = 0.03639323
eigenvalues EBANDS = -2225.57860761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52748091 eV
energy without entropy = -383.56387414 energy(sigma->0) = -383.53961198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2387052E-01 (-0.1755081E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1581787 magnetization
Broyden mixing:
rms(total) = 0.84616E-01 rms(broyden)= 0.84428E-01
rms(prec ) = 0.99157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
2.2304 1.4711 1.0297 1.0297 0.7765 0.7765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20063.68451484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13861237
PAW double counting = 18973.76033764 -18829.41732006
entropy T*S EENTRO = 0.03970784
eigenvalues EBANDS = -2211.02066985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50361038 eV
energy without entropy = -383.54331822 energy(sigma->0) = -383.51684633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2126427E-01 (-0.1668657E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1535298 magnetization
Broyden mixing:
rms(total) = 0.68736E-01 rms(broyden)= 0.68518E-01
rms(prec ) = 0.82734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.2581 1.3905 0.9610 0.9610 0.8891 0.8891 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20073.68739796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34471596
PAW double counting = 18975.64341752 -18831.27828585
entropy T*S EENTRO = 0.04260648
eigenvalues EBANDS = -2201.22763878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48234611 eV
energy without entropy = -383.52495259 energy(sigma->0) = -383.49654827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4761037E-02 (-0.8364558E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1501874 magnetization
Broyden mixing:
rms(total) = 0.65580E-01 rms(broyden)= 0.65393E-01
rms(prec ) = 0.79491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.2643 2.2643 1.1048 1.1048 0.7906 0.7906 0.5059 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20077.12931043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40980395
PAW double counting = 18979.61085588 -18835.24033486
entropy T*S EENTRO = 0.04186137
eigenvalues EBANDS = -2197.85069750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47758508 eV
energy without entropy = -383.51944645 energy(sigma->0) = -383.49153887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1445794E-01 (-0.9425874E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1526499 magnetization
Broyden mixing:
rms(total) = 0.45613E-01 rms(broyden)= 0.45343E-01
rms(prec ) = 0.55542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.7090 2.7090 1.0886 1.0886 0.9268 0.8896 0.8896 0.3370 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20096.86825046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71222845
PAW double counting = 18953.98628753 -18809.55674034
entropy T*S EENTRO = 0.04216324
eigenvalues EBANDS = -2178.45905209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46312714 eV
energy without entropy = -383.50529038 energy(sigma->0) = -383.47718155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4686040E-02 (-0.1258864E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1506645 magnetization
Broyden mixing:
rms(total) = 0.27450E-01 rms(broyden)= 0.27445E-01
rms(prec ) = 0.33982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
3.2756 2.5136 1.0316 1.0316 1.1133 1.0957 1.0957 0.6311 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20112.45622222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94114007
PAW double counting = 18933.62517057 -18789.16565156
entropy T*S EENTRO = 0.04174162
eigenvalues EBANDS = -2163.12485610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45844110 eV
energy without entropy = -383.50018272 energy(sigma->0) = -383.47235497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8977633E-02 (-0.8001291E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1474860 magnetization
Broyden mixing:
rms(total) = 0.14324E-01 rms(broyden)= 0.14234E-01
rms(prec ) = 0.19141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
3.8153 2.4638 1.6048 0.9757 0.9757 1.1621 1.0574 0.9602 0.7830 0.3530
0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20123.24524600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05842426
PAW double counting = 18916.82239276 -18772.35915191
entropy T*S EENTRO = 0.04225494
eigenvalues EBANDS = -2152.46632929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46741873 eV
energy without entropy = -383.50967368 energy(sigma->0) = -383.48150371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1358047E-01 (-0.5620390E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1463429 magnetization
Broyden mixing:
rms(total) = 0.25972E-01 rms(broyden)= 0.25921E-01
rms(prec ) = 0.29389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
4.0285 2.3441 2.3441 1.0926 1.0926 1.1399 1.1399 0.8614 0.8614 0.7811
0.3529 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20132.19933353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11639199
PAW double counting = 18901.64847033 -18757.18177556
entropy T*S EENTRO = 0.04303679
eigenvalues EBANDS = -2143.58802573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48099920 eV
energy without entropy = -383.52403599 energy(sigma->0) = -383.49534480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8565969E-02 (-0.3482596E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1472655 magnetization
Broyden mixing:
rms(total) = 0.92114E-02 rms(broyden)= 0.91321E-02
rms(prec ) = 0.10684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
4.6519 2.3947 2.3947 1.1248 1.1248 1.1003 1.0770 1.0770 0.8619 0.8619
0.6481 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20136.17197296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12788566
PAW double counting = 18902.67638026 -18758.20893598
entropy T*S EENTRO = 0.04306585
eigenvalues EBANDS = -2139.63622452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48956517 eV
energy without entropy = -383.53263102 energy(sigma->0) = -383.50392046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4645273E-02 (-0.6575973E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1475379 magnetization
Broyden mixing:
rms(total) = 0.66701E-02 rms(broyden)= 0.66664E-02
rms(prec ) = 0.78955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
5.2953 2.6986 2.4692 1.1099 1.1099 1.1740 1.1152 1.1152 0.9674 0.9674
0.7421 0.7421 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20138.33869210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13257171
PAW double counting = 18901.32796177 -18756.85822711
entropy T*S EENTRO = 0.04345182
eigenvalues EBANDS = -2137.48151305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49421045 eV
energy without entropy = -383.53766227 energy(sigma->0) = -383.50869439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6232414E-02 (-0.4076722E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1472527 magnetization
Broyden mixing:
rms(total) = 0.59406E-02 rms(broyden)= 0.59333E-02
rms(prec ) = 0.68626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
6.2333 2.8572 2.4040 1.2959 1.2959 1.2346 1.0549 1.0549 0.9668 0.9668
0.8647 0.8647 0.6500 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20140.20641050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13390321
PAW double counting = 18905.00333513 -18760.53354026
entropy T*S EENTRO = 0.04417938
eigenvalues EBANDS = -2135.62214633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50044286 eV
energy without entropy = -383.54462224 energy(sigma->0) = -383.51516932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4538451E-02 (-0.3133821E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1473338 magnetization
Broyden mixing:
rms(total) = 0.37088E-02 rms(broyden)= 0.36934E-02
rms(prec ) = 0.46305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
6.3851 2.9502 2.3980 1.3118 1.3118 1.2502 1.0602 1.0602 1.0026 1.0026
0.8142 0.8142 0.3530 0.3530 0.6083 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.28031743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12980261
PAW double counting = 18906.79802388 -18762.32685588
entropy T*S EENTRO = 0.04502501
eigenvalues EBANDS = -2134.55089603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50498131 eV
energy without entropy = -383.55000632 energy(sigma->0) = -383.51998965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1895963E-02 (-0.1390288E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1473011 magnetization
Broyden mixing:
rms(total) = 0.29373E-02 rms(broyden)= 0.29307E-02
rms(prec ) = 0.37349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
6.3889 2.9569 2.3949 1.3112 1.3112 1.2750 1.0588 1.0588 0.9991 0.9991
0.8197 0.8197 0.6506 0.6506 0.3530 0.3530 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.46418888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12629449
PAW double counting = 18907.83982672 -18763.36870087
entropy T*S EENTRO = 0.04569417
eigenvalues EBANDS = -2134.36603940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50687727 eV
energy without entropy = -383.55257144 energy(sigma->0) = -383.52210866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.6101537E-04 (-0.1820206E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1473369 magnetization
Broyden mixing:
rms(total) = 0.30951E-02 rms(broyden)= 0.30948E-02
rms(prec ) = 0.38393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
6.3800 2.9535 2.3920 1.2960 1.2960 1.2848 1.0606 1.0606 1.0123 1.0123
0.8131 0.8131 0.6649 0.6649 0.3530 0.3530 0.4080 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.46228631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12632669
PAW double counting = 18907.80762855 -18763.33649930
entropy T*S EENTRO = 0.04561935
eigenvalues EBANDS = -2134.36784175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50681626 eV
energy without entropy = -383.55243561 energy(sigma->0) = -383.52202271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.3258562E-04 (-0.1211905E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1473386 magnetization
Broyden mixing:
rms(total) = 0.31047E-02 rms(broyden)= 0.31047E-02
rms(prec ) = 0.38614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
6.5550 2.9450 1.9107 2.4311 1.4330 1.4330 1.1286 1.0696 1.0696 0.9720
0.9720 0.8586 0.8586 0.7926 0.7926 0.6201 0.3530 0.3530 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.46181010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12646576
PAW double counting = 18907.78287258 -18763.31175066
entropy T*S EENTRO = 0.04556583
eigenvalues EBANDS = -2134.36836359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50678367 eV
energy without entropy = -383.55234950 energy(sigma->0) = -383.52197228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1000858E-03 (-0.1129212E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1472701 magnetization
Broyden mixing:
rms(total) = 0.27726E-02 rms(broyden)= 0.27677E-02
rms(prec ) = 0.34027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
6.7520 2.7607 3.0848 2.3753 1.4452 1.4452 1.3267 1.0920 1.0920 0.9955
0.9955 0.7951 0.7951 0.8131 0.8131 0.7680 0.7141 0.3530 0.3530 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.62529802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12894305
PAW double counting = 18908.40753387 -18763.93665463
entropy T*S EENTRO = 0.04450738
eigenvalues EBANDS = -2134.20615191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50688376 eV
energy without entropy = -383.55139114 energy(sigma->0) = -383.52171955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1529016E-02 (-0.2295481E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1472925 magnetization
Broyden mixing:
rms(total) = 0.31165E-02 rms(broyden)= 0.31107E-02
rms(prec ) = 0.34522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
6.8199 3.1984 3.1370 2.3591 1.4414 1.4414 1.3053 1.0809 1.0809 0.9216
0.9216 1.0048 1.0048 0.7803 0.7803 0.7979 0.7979 0.6452 0.3530 0.3530
0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.77549782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12546926
PAW double counting = 18909.22758156 -18764.75657605
entropy T*S EENTRO = 0.04334328
eigenvalues EBANDS = -2134.05296952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50841277 eV
energy without entropy = -383.55175606 energy(sigma->0) = -383.52286054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8510745E-03 (-0.1356220E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1472120 magnetization
Broyden mixing:
rms(total) = 0.38760E-02 rms(broyden)= 0.38730E-02
rms(prec ) = 0.41089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
6.8658 3.5904 3.1202 2.3071 1.5785 1.5785 1.1644 1.1644 1.1660 0.9927
0.9927 1.0131 1.0131 0.7975 0.7975 0.7298 0.7298 0.7193 0.7193 0.3530
0.3530 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.84044973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12405043
PAW double counting = 18909.24927735 -18764.77833644
entropy T*S EENTRO = 0.04267621
eigenvalues EBANDS = -2133.98671818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50926385 eV
energy without entropy = -383.55194006 energy(sigma->0) = -383.52348925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6799680E-03 (-0.5051962E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1471972 magnetization
Broyden mixing:
rms(total) = 0.44667E-02 rms(broyden)= 0.44647E-02
rms(prec ) = 0.46266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
7.1880 4.4024 3.3234 2.0089 2.0089 1.8304 1.8304 1.2547 1.2547 1.1294
1.1294 1.0015 1.0015 0.7444 0.7444 0.7974 0.7974 0.7597 0.7597 0.6731
0.3530 0.3530 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20141.90439019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12301821
PAW double counting = 18908.35861882 -18763.88748757
entropy T*S EENTRO = 0.04189547
eigenvalues EBANDS = -2133.92183507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50994382 eV
energy without entropy = -383.55183929 energy(sigma->0) = -383.52390897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1770332E-02 (-0.3765143E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1472354 magnetization
Broyden mixing:
rms(total) = 0.51940E-02 rms(broyden)= 0.51892E-02
rms(prec ) = 0.52940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
7.2926 4.7497 3.3884 2.0772 2.0772 2.0677 1.8567 1.2107 1.2107 1.1359
1.1359 1.0163 1.0163 0.7213 0.7213 0.8334 0.8334 0.3530 0.3530 0.6989
0.6989 0.6544 0.6544 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.08658208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12010667
PAW double counting = 18907.95676420 -18763.48558717
entropy T*S EENTRO = 0.04020847
eigenvalues EBANDS = -2133.73686076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51171415 eV
energy without entropy = -383.55192262 energy(sigma->0) = -383.52511697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3778867E-03 (-0.3939455E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1471301 magnetization
Broyden mixing:
rms(total) = 0.61918E-02 rms(broyden)= 0.61906E-02
rms(prec ) = 0.63709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
7.2892 4.7757 3.3836 2.0911 2.0911 2.0631 1.8520 1.2136 1.2136 1.1342
1.1342 1.0158 1.0158 0.7190 0.7190 0.8334 0.8334 0.3530 0.3530 0.6992
0.6992 0.6426 0.6426 0.4080 0.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.13851920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12007295
PAW double counting = 18907.85033442 -18763.37928920
entropy T*S EENTRO = 0.03946750
eigenvalues EBANDS = -2133.68439502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51209204 eV
energy without entropy = -383.55155954 energy(sigma->0) = -383.52524787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2551293E-04 (-0.8106012E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1471326 magnetization
Broyden mixing:
rms(total) = 0.71988E-02 rms(broyden)= 0.71986E-02
rms(prec ) = 0.73629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
7.3605 4.5646 3.5115 2.1888 2.1888 1.8773 1.8773 1.1579 1.1579 1.1071
1.1071 1.0256 1.0256 0.4269 0.8453 0.8453 0.6644 0.6644 0.7612 0.6771
0.6771 0.3530 0.3530 0.5019 0.5019 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.13553932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11996943
PAW double counting = 18907.97271939 -18763.50166506
entropy T*S EENTRO = 0.03964356
eigenvalues EBANDS = -2133.68743103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51206652 eV
energy without entropy = -383.55171008 energy(sigma->0) = -383.52528104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1105676E-04 (-0.5393345E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1471141 magnetization
Broyden mixing:
rms(total) = 0.65545E-02 rms(broyden)= 0.65543E-02
rms(prec ) = 0.67073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
7.3984 4.1152 3.5509 2.2312 2.2312 1.8672 1.8672 1.1627 1.1479 1.1479
1.1108 1.1108 1.0149 1.0149 0.7680 0.7680 0.8352 0.8352 0.7816 0.6990
0.6990 0.6628 0.3530 0.3530 0.5095 0.5095 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.13381305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11947552
PAW double counting = 18908.39770380 -18763.92659068
entropy T*S EENTRO = 0.04008208
eigenvalues EBANDS = -2133.68917176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51207758 eV
energy without entropy = -383.55215966 energy(sigma->0) = -383.52543827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2969725E-03 (-0.1870817E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1471876 magnetization
Broyden mixing:
rms(total) = 0.46917E-02 rms(broyden)= 0.46909E-02
rms(prec ) = 0.48323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
7.5065 3.4723 3.8750 1.9589 2.3452 2.3452 1.7609 1.7609 1.2898 1.2898
1.0942 1.0942 1.0256 0.9296 0.9296 0.9313 0.9313 0.8401 0.8401 0.7029
0.7029 0.6463 0.6463 0.3530 0.3530 0.5303 0.5303 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.12954041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11805609
PAW double counting = 18908.48333279 -18764.01200929
entropy T*S EENTRO = 0.04088960
eigenvalues EBANDS = -2133.69333985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51237455 eV
energy without entropy = -383.55326415 energy(sigma->0) = -383.52600442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5703967E-03 (-0.1807722E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1472822 magnetization
Broyden mixing:
rms(total) = 0.28649E-02 rms(broyden)= 0.28614E-02
rms(prec ) = 0.30001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
7.8521 4.3939 2.8441 2.8441 2.5229 2.5229 1.8466 1.8466 1.4272 1.4272
1.1955 1.0216 1.0216 0.9676 0.9676 0.9525 0.9525 0.8169 0.8169 0.7445
0.7445 0.6954 0.6954 0.6402 0.3530 0.3530 0.5275 0.5275 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.16629363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11680879
PAW double counting = 18909.61438023 -18765.14313091
entropy T*S EENTRO = 0.04183318
eigenvalues EBANDS = -2133.65677912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51294495 eV
energy without entropy = -383.55477813 energy(sigma->0) = -383.52688934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4974814E-03 (-0.4880246E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1471475 magnetization
Broyden mixing:
rms(total) = 0.39307E-02 rms(broyden)= 0.39146E-02
rms(prec ) = 0.41002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
8.0622 4.7107 2.9209 2.9209 2.5542 2.5542 1.6734 1.6734 1.4158 1.4158
1.2082 1.0315 1.0315 1.0732 1.0732 0.8658 0.8658 0.8039 0.8039 0.7950
0.7950 0.7106 0.7106 0.5288 0.5288 0.6631 0.3530 0.3530 0.5735 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.20545252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11593737
PAW double counting = 18910.49039695 -18766.01907839
entropy T*S EENTRO = 0.04425683
eigenvalues EBANDS = -2133.61973919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51344243 eV
energy without entropy = -383.55769926 energy(sigma->0) = -383.52819471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8170791E-04 (-0.4164762E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1471731 magnetization
Broyden mixing:
rms(total) = 0.54173E-02 rms(broyden)= 0.54131E-02
rms(prec ) = 0.56065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
8.0595 4.7073 2.9328 2.9328 2.5552 2.5552 1.6683 1.6683 1.4049 1.4049
1.2034 1.0317 1.0317 1.0843 1.0843 0.8708 0.8708 0.8085 0.8085 0.7903
0.7903 0.7042 0.7042 0.5289 0.5289 0.6614 0.3530 0.3530 0.5832 0.4066
0.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.21941360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11608019
PAW double counting = 18910.44162168 -18765.97029862
entropy T*S EENTRO = 0.04516530
eigenvalues EBANDS = -2133.60691561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352414 eV
energy without entropy = -383.55868944 energy(sigma->0) = -383.52857924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6245980E-05 (-0.4444386E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1471731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.43853092
-Hartree energ DENC = -20142.22041103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11607958
PAW double counting = 18910.43491786 -18765.96359736
entropy T*S EENTRO = 0.04507179
eigenvalues EBANDS = -2133.60582774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353038 eV
energy without entropy = -383.55860217 energy(sigma->0) = -383.52855431
--------------------------------------------------------------------------------------------------------
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 -57.5741 2 -57.4103 3 -57.9665 4 -57.6680 5 -57.5835
6 -58.0336 7 -93.0581 8 -93.5124 9 -93.0419 10 -92.7632
11 -92.7524 12 -93.2010 13 -93.5878 14 -93.1526 15 -92.8233
16 -92.8545 17 -79.3652 18 -79.6997 19 -80.4324 20 -80.2423
21 -79.5127 22 -79.8228 23 -80.5033 24 -80.3141 25 -71.9535
26 -72.1980 27 -72.2359 28 -71.9435 29 -72.3151 30 -72.3002
31 -41.6969 32 -41.6066 33 -43.4174 34 -41.2074 35 -41.1669
36 -41.2670 37 -41.7681 38 -41.7999 39 -41.7347 40 -44.7398
41 -44.6270 42 -39.7603 43 -39.7225 44 -39.6732 45 -39.7488
46 -39.6955 47 -39.7913 48 -42.9139 49 -42.8923 50 -42.8575
51 -43.0074 52 -41.7763 53 -41.6892 54 -43.5636 55 -41.3824
56 -41.3139 57 -41.4547 58 -41.8239 59 -41.8667 60 -41.8022
61 -44.8294 62 -44.7846 63 -39.9181 64 -39.8710 65 -39.8618
66 -39.8213 67 -39.7665 68 -39.8473 69 -43.0189 70 -43.0554
71 -43.0458 72 -43.0080
E-fermi : -5.1643 XC(G=0): -1.0641 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0790 2.00000
2 -24.9963 2.00000
3 -24.5330 2.00000
4 -24.4362 2.00000
5 -24.1666 2.00000
6 -24.0481 2.00000
7 -23.6561 2.00000
8 -23.5208 2.00000
9 -20.5602 2.00000
10 -20.4850 2.00000
11 -20.3888 2.00000
12 -20.2971 2.00000
13 -19.5661 2.00000
14 -19.5154 2.00000
15 -17.3007 2.00000
16 -17.2245 2.00000
17 -16.8045 2.00000
18 -16.6992 2.00000
19 -16.4039 2.00000
20 -16.2714 2.00000
21 -13.7270 2.00000
22 -13.5808 2.00000
23 -13.3859 2.00000
24 -13.2255 2.00000
25 -12.7884 2.00000
26 -12.7836 2.00000
27 -12.5716 2.00000
28 -12.4924 2.00000
29 -12.2838 2.00000
30 -12.1310 2.00000
31 -11.7273 2.00000
32 -11.6186 2.00000
33 -11.4491 2.00000
34 -11.4133 2.00000
35 -11.3286 2.00000
36 -11.2777 2.00000
37 -10.5873 2.00000
38 -10.5050 2.00000
39 -10.2638 2.00000
40 -10.1718 2.00000
41 -10.0098 2.00000
42 -9.9272 2.00000
43 -9.8496 2.00000
44 -9.7854 2.00000
45 -9.6612 2.00000
46 -9.6399 2.00000
47 -9.5549 2.00000
48 -9.4851 2.00000
49 -9.4586 2.00000
50 -9.3712 2.00000
51 -9.2807 2.00000
52 -9.1856 2.00000
53 -9.1443 2.00000
54 -9.1018 2.00000
55 -9.0711 2.00000
56 -8.9392 2.00000
57 -8.8063 2.00000
58 -8.7169 2.00000
59 -8.6506 2.00000
60 -8.6245 2.00000
61 -8.4770 2.00000
62 -8.4457 2.00000
63 -8.2505 2.00000
64 -8.1781 2.00000
65 -8.1063 2.00000
66 -8.0611 2.00000
67 -7.9401 2.00000
68 -7.9113 2.00000
69 -7.8509 2.00000
70 -7.8045 2.00000
71 -7.5646 2.00000
72 -7.4630 2.00000
73 -7.4492 2.00000
74 -7.3449 2.00000
75 -7.2122 2.00000
76 -7.1048 2.00000
77 -7.0525 2.00000
78 -7.0298 2.00000
79 -6.8865 2.00000
80 -6.8375 2.00000
81 -6.7806 2.00000
82 -6.7259 2.00000
83 -6.7120 2.00000
84 -6.5594 2.00000
85 -6.1094 2.00000
86 -6.0603 2.00000
87 -5.9480 2.00000
88 -5.8831 2.00000
89 -5.5139 2.03301
90 -5.3721 2.05741
91 -5.3293 1.99228
92 -5.3036 1.91729
93 -0.8364 -0.00000
94 -0.7651 -0.00000
95 -0.3816 -0.00000
96 -0.3338 -0.00000
97 -0.2020 -0.00000
98 -0.1114 -0.00000
99 -0.0621 -0.00000
100 -0.0354 -0.00000
101 0.1545 -0.00000
102 0.2219 0.00000
103 0.2830 0.00000
104 0.3479 0.00000
105 0.3662 0.00000
106 0.3912 0.00000
107 0.4942 0.00000
108 0.5062 0.00000
109 0.5511 0.00000
110 0.5939 0.00000
111 0.6227 0.00000
112 0.6352 0.00000
113 0.6506 0.00000
114 0.6863 0.00000
115 0.7188 0.00000
116 0.7403 0.00000
117 0.7946 0.00000
118 0.8079 0.00000
119 0.8154 0.00000
120 0.8264 0.00000
121 0.8876 0.00000
122 0.8967 0.00000
123 0.9166 0.00000
124 1.0114 0.00000
125 1.0304 0.00000
126 1.0376 0.00000
127 1.0716 0.00000
128 1.0980 0.00000
129 1.1078 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 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.105 0.203 -0.041 0.016 0.032 -0.007
-3.077 1.332 -0.080 -0.160 0.038 -0.009 -0.018 0.004
0.105 -0.080 1.591 0.000 -0.006 0.137 -0.003 0.005
0.203 -0.160 0.000 1.587 0.000 -0.003 0.131 -0.002
-0.041 0.038 -0.006 0.000 1.601 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5050.38530 3575.35513 5159.68540 601.92512 -444.60590 1357.03620
Hartree 7052.95431 5701.84335 7387.42725 500.90417 -374.38341 1316.61603
E(xc) -723.80636 -723.98331 -723.82363 0.28081 -0.29698 -0.11742
Local -14096.39144-11265.36380-14513.70539 -1094.93698 797.52057 -2675.98520
n-local -65.33102 -63.17081 -64.59662 0.14584 -0.23562 -1.46675
augment 11.01759 10.18725 10.06010 -0.33674 1.46347 -0.01221
Kinetic 2746.89978 2740.95929 2721.09854 -7.95344 20.61025 4.20893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5090875 -11.4101511 -11.0916086 0.0287921 0.0723730 0.2795810
in kB -2.0488443 -2.0312317 -1.9745249 0.0051256 0.0128838 0.0497709
external PRESSURE = -2.0182003 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
-----------------------------------------------------------------------------------------------
0.916E+02 -.316E+02 -.106E+03 -.905E+02 0.302E+02 0.103E+03 -.120E+01 0.142E+01 0.329E+01 0.438E-02 -.284E-03 0.149E-02
0.527E+02 0.182E+03 0.257E+02 -.524E+02 -.179E+03 -.254E+02 -.326E+00 -.304E+01 -.301E+00 0.518E-02 0.107E-02 0.133E-02
0.150E+03 0.112E+03 0.244E+02 -.148E+03 -.109E+03 -.241E+02 -.174E+01 -.254E+01 -.268E+00 0.169E-02 -.358E-03 -.192E-04
-.122E+03 -.288E+02 -.105E+03 0.119E+03 0.290E+02 0.102E+03 0.277E+01 -.190E+00 0.255E+01 -.207E-02 0.440E-02 -.306E-02
0.872E+02 -.526E+02 -.861E+02 -.843E+02 0.520E+02 0.849E+02 -.285E+01 0.557E+00 0.123E+01 -.129E-01 0.551E-02 -.101E-01
0.575E+02 -.146E+03 -.605E+02 -.553E+02 0.145E+03 0.591E+02 -.215E+01 0.169E+01 0.141E+01 -.338E-02 0.151E-02 -.572E-03
0.778E+02 0.539E+02 -.243E+01 -.801E+02 -.558E+02 0.880E+00 0.231E+01 0.188E+01 0.156E+01 0.611E-02 -.165E-03 -.124E-03
0.111E+03 0.229E+02 -.206E+02 -.112E+03 -.257E+02 0.223E+02 0.213E+00 0.276E+01 -.167E+01 0.182E-02 0.130E-02 0.140E-03
-.310E+02 -.160E+03 0.258E+02 0.327E+02 0.162E+03 -.269E+02 -.166E+01 -.255E+01 0.119E+01 0.140E-01 -.442E-02 0.121E-02
-.604E+02 0.936E+02 0.732E+02 0.619E+02 -.947E+02 -.741E+02 -.150E+01 0.107E+01 0.951E+00 -.172E-02 0.119E-01 0.824E-03
0.885E+01 0.161E+03 -.742E+02 -.907E+01 -.163E+03 0.755E+02 0.180E+00 0.218E+01 -.130E+01 0.554E-02 0.732E-02 -.980E-02
-.233E+02 -.487E+02 -.484E+02 0.216E+02 0.514E+02 0.487E+02 0.168E+01 -.272E+01 -.277E+00 -.443E-02 0.268E-02 -.657E-02
-.352E+02 -.863E+02 -.556E+02 0.331E+02 0.859E+02 0.581E+02 0.202E+01 0.352E+00 -.254E+01 -.330E-02 0.103E-02 -.513E-03
-.201E+03 0.101E+03 0.492E+02 0.203E+03 -.103E+03 -.507E+02 -.206E+01 0.224E+01 0.156E+01 -.884E-03 -.387E-03 -.263E-01
0.591E+02 0.948E+02 0.861E+02 -.610E+02 -.952E+02 -.877E+02 0.194E+01 0.348E+00 0.162E+01 0.580E-02 -.132E-01 -.152E-01
0.823E+02 0.108E+03 -.971E+02 -.837E+02 -.109E+03 0.989E+02 0.135E+01 0.211E+00 -.192E+01 -.308E-01 -.666E-02 -.469E-01
-.924E+02 -.586E+02 0.262E+03 0.128E+03 0.542E+02 -.273E+03 -.356E+02 0.439E+01 0.112E+02 0.915E-02 -.619E-03 0.121E-02
0.638E+02 -.546E+02 -.992E+02 -.705E+02 0.514E+02 0.116E+03 0.662E+01 0.317E+01 -.170E+02 0.196E-01 -.149E-02 0.479E-02
0.589E+02 -.111E+03 0.243E+03 -.252E+02 0.101E+03 -.242E+03 -.337E+02 0.935E+01 -.105E+01 0.533E-02 -.832E-04 -.304E-02
0.226E+03 -.229E+03 -.560E+02 -.210E+03 0.263E+03 0.490E+02 -.160E+02 -.336E+02 0.710E+01 0.168E-02 0.360E-02 0.114E-02
-.187E+02 0.258E+02 0.287E+03 0.318E+01 -.547E+02 -.305E+03 0.155E+02 0.289E+02 0.183E+02 -.105E-01 0.211E-02 -.881E-02
-.195E+03 0.448E+02 -.856E+02 0.201E+03 -.428E+02 0.100E+03 -.589E+01 -.198E+01 -.148E+02 -.160E-02 0.168E-01 -.306E-01
-.849E+02 -.111E+03 0.249E+03 0.757E+02 0.771E+02 -.255E+03 0.914E+01 0.335E+02 0.561E+01 -.392E-02 0.302E-02 -.470E-02
-.301E+03 -.174E+03 -.276E+02 0.327E+03 0.161E+03 0.311E+01 -.261E+02 0.126E+02 0.244E+02 -.341E-02 0.440E-02 0.685E-03
-.180E+02 0.454E+02 -.763E+01 0.180E+02 -.468E+02 0.824E+01 -.212E-01 0.137E+01 -.612E+00 0.170E-01 0.778E-02 -.336E-02
0.903E+02 0.417E+02 -.200E+03 -.889E+02 -.572E+02 0.204E+03 -.126E+01 0.155E+02 -.346E+01 0.535E-02 0.444E-02 -.122E-01
-.134E+02 -.119E+03 0.600E+02 0.133E+00 0.119E+03 -.646E+02 0.134E+02 0.219E+00 0.433E+01 -.228E-01 -.301E-02 -.736E-02
-.294E+02 0.122E+03 0.100E+01 0.284E+02 -.123E+03 -.730E+00 0.103E+01 0.539E+00 -.140E+00 -.610E-02 -.123E-01 -.611E-01
-.590E+02 0.765E+02 -.209E+03 0.456E+02 -.818E+02 0.215E+03 0.135E+02 0.545E+01 -.627E+01 0.175E-01 0.941E-02 -.332E-01
-.677E+02 0.179E+03 0.977E+02 0.541E+02 -.179E+03 -.103E+03 0.135E+02 0.576E+00 0.537E+01 -.834E-02 -.553E-02 -.123E-01
0.427E+02 0.269E+02 -.722E+02 -.443E+02 -.296E+02 0.764E+02 0.165E+01 0.263E+01 -.424E+01 0.105E-02 0.853E-04 0.263E-03
0.732E+01 -.740E+02 -.422E+02 -.617E+01 0.789E+02 0.439E+02 -.113E+01 -.487E+01 -.175E+01 0.101E-02 -.315E-03 0.307E-03
0.439E+02 -.489E+02 0.760E+02 -.500E+02 0.524E+02 -.798E+02 0.609E+01 -.359E+01 0.382E+01 0.193E-02 -.598E-03 0.529E-03
0.255E+02 0.628E+02 -.497E+02 -.262E+02 -.651E+02 0.545E+02 0.739E+00 0.229E+01 -.482E+01 0.129E-02 0.566E-03 -.135E-03
-.374E+02 0.601E+02 0.333E+02 0.421E+02 -.620E+02 -.353E+02 -.465E+01 0.192E+01 0.196E+01 0.970E-03 0.736E-03 0.624E-03
0.484E+02 0.581E+02 0.409E+02 -.523E+02 -.598E+02 -.442E+02 0.386E+01 0.170E+01 0.328E+01 0.130E-02 0.228E-03 0.387E-03
0.708E+02 0.138E+02 0.469E+02 -.746E+02 -.132E+02 -.506E+02 0.386E+01 -.597E+00 0.368E+01 0.769E-03 -.667E-04 0.273E-03
0.558E+02 0.401E+02 -.475E+02 -.581E+02 -.419E+02 0.520E+02 0.230E+01 0.175E+01 -.450E+01 0.561E-03 0.121E-03 -.155E-03
0.240E+01 0.680E+02 0.275E+02 0.810E+00 -.719E+02 -.292E+02 -.320E+01 0.398E+01 0.175E+01 0.350E-03 0.256E-03 0.887E-04
0.633E+02 -.613E+02 0.921E+02 -.678E+02 0.654E+02 -.976E+02 0.456E+01 -.409E+01 0.554E+01 0.110E-02 -.399E-03 0.145E-03
0.112E+03 0.127E+01 -.434E+02 -.119E+03 -.313E+01 0.464E+02 0.726E+01 0.194E+01 -.316E+01 0.177E-02 0.676E-03 -.353E-03
-.141E+02 -.347E+02 0.479E+02 0.151E+02 0.356E+02 -.508E+02 -.104E+01 -.888E+00 0.285E+01 0.248E-02 -.145E-02 0.230E-02
0.678E+01 -.624E+02 -.270E+02 -.689E+01 0.649E+02 0.289E+02 0.976E-01 -.244E+01 -.190E+01 0.225E-02 -.217E-02 -.905E-03
-.166E+02 0.413E+02 -.830E+01 0.181E+02 -.434E+02 0.988E+01 -.147E+01 0.217E+01 -.157E+01 -.340E-02 0.420E-02 -.282E-02
-.877E+01 0.223E+02 0.552E+02 0.887E+01 -.230E+02 -.582E+02 -.971E-01 0.721E+00 0.300E+01 -.535E-03 0.264E-02 0.441E-02
0.244E+02 0.595E+02 -.112E+01 -.263E+02 -.616E+02 -.138E+00 0.193E+01 0.204E+01 0.127E+01 0.170E-02 0.201E-02 -.736E-03
-.186E+02 0.434E+02 -.308E+02 0.211E+02 -.449E+02 0.320E+02 -.247E+01 0.147E+01 -.123E+01 -.593E-03 0.248E-02 -.332E-02
0.852E+02 -.184E+02 -.250E+02 -.921E+02 0.206E+02 0.238E+02 0.679E+01 -.219E+01 0.121E+01 0.119E-02 0.350E-03 -.136E-02
-.187E+02 -.442E+02 -.776E+02 0.219E+02 0.485E+02 0.822E+02 -.327E+01 -.428E+01 -.467E+01 0.370E-03 0.382E-03 -.209E-02
-.443E+02 -.387E+02 0.672E+02 0.488E+02 0.407E+02 -.720E+02 -.464E+01 -.215E+01 0.491E+01 -.665E-02 -.311E-02 0.401E-02
-.560E+01 -.544E+02 -.597E+02 0.683E+01 0.578E+02 0.663E+02 -.119E+01 -.331E+01 -.641E+01 -.364E-02 -.408E-02 -.682E-02
-.199E+02 -.102E+02 -.854E+02 0.194E+02 0.103E+02 0.907E+02 0.495E+00 -.112E+00 -.524E+01 -.436E-03 0.179E-02 -.392E-03
-.926E+02 0.160E+02 -.723E+01 0.975E+02 -.178E+02 0.634E+01 -.488E+01 0.179E+01 0.905E+00 0.134E-03 0.862E-03 -.984E-03
-.353E+02 -.621E+02 0.745E+02 0.383E+02 0.690E+02 -.775E+02 -.303E+01 -.686E+01 0.297E+01 -.761E-03 0.144E-02 -.180E-02
0.166E+02 -.389E+01 -.799E+02 -.167E+02 0.295E+01 0.852E+02 0.893E-01 0.936E+00 -.529E+01 -.313E-02 0.254E-02 -.115E-02
0.461E+02 0.258E+02 0.717E+01 -.493E+02 -.295E+02 -.948E+01 0.324E+01 0.368E+01 0.231E+01 -.498E-02 0.348E-03 -.397E-02
0.425E+02 -.631E+02 -.864E+01 -.447E+02 0.679E+02 0.780E+01 0.218E+01 -.479E+01 0.842E+00 -.319E-02 0.115E-02 -.203E-02
0.119E+02 -.814E+02 0.138E+02 -.120E+02 0.864E+02 -.160E+02 0.185E+00 -.495E+01 0.209E+01 -.758E-03 0.126E-02 -.564E-03
0.433E+01 -.348E+02 -.733E+02 -.404E+01 0.354E+02 0.787E+02 -.296E+00 -.541E+00 -.532E+01 -.671E-03 0.618E-03 0.123E-02
0.627E+02 -.137E+02 -.739E+00 -.675E+02 0.114E+02 -.308E+00 0.477E+01 0.232E+01 0.103E+01 -.234E-02 -.420E-03 -.605E-03
-.336E+02 -.887E+02 0.868E+02 0.355E+02 0.950E+02 -.919E+02 -.191E+01 -.633E+01 0.506E+01 -.271E-03 0.135E-02 -.157E-02
-.364E+02 -.886E+02 -.733E+02 0.368E+02 0.946E+02 0.793E+02 -.342E+00 -.594E+01 -.591E+01 -.270E-03 0.180E-02 0.138E-02
-.454E+02 0.149E+02 0.509E+02 0.462E+02 -.150E+02 -.538E+02 -.724E+00 0.162E+00 0.299E+01 -.106E-02 -.184E-02 -.263E-02
-.700E+02 0.257E+02 -.192E+02 0.725E+02 -.266E+02 0.209E+02 -.243E+01 0.868E+00 -.170E+01 0.337E-02 -.235E-03 -.653E-02
0.384E+02 0.421E+02 -.548E+00 -.411E+02 -.434E+02 0.155E+01 0.264E+01 0.133E+01 -.986E+00 0.482E-03 -.153E-02 -.451E-02
0.799E+01 0.298E+00 0.514E+02 -.852E+01 0.150E+01 -.538E+02 0.531E+00 -.178E+01 0.249E+01 0.814E-04 -.231E-02 -.108E-02
0.398E+02 -.301E+01 -.262E+02 -.421E+02 0.496E+01 0.264E+02 0.235E+01 -.196E+01 -.202E+00 -.101E-01 0.333E-02 -.772E-02
0.188E+02 0.565E+02 -.243E+02 -.198E+02 -.594E+02 0.247E+02 0.106E+01 0.288E+01 -.367E+00 -.603E-02 -.691E-02 -.712E-02
-.269E+02 -.582E+02 -.536E+02 0.281E+02 0.649E+02 0.551E+02 -.130E+01 -.683E+01 -.153E+01 0.264E-02 0.140E-01 0.103E-02
-.752E+02 0.562E+02 -.447E+02 0.810E+02 -.603E+02 0.462E+02 -.573E+01 0.407E+01 -.149E+01 0.116E-01 -.759E-02 0.543E-03
-.689E+02 0.117E+02 0.656E+02 0.742E+02 -.102E+02 -.706E+02 -.515E+01 -.149E+01 0.492E+01 -.371E-02 -.149E-02 0.177E-02
-.333E+02 0.836E+02 -.319E+02 0.351E+02 -.890E+02 0.360E+02 -.185E+01 0.548E+01 -.417E+01 -.170E-02 0.224E-02 -.469E-02
-----------------------------------------------------------------------------------------------
0.410E+02 -.598E+02 -.321E+02 0.924E-13 0.711E-13 0.441E-12 -.409E+02 0.598E+02 0.324E+02 -.119E-01 0.527E-01 -.330E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08581 10.58297 4.57380 -0.020846 -0.000842 -0.011864
7.62616 7.96587 3.85587 -0.008363 -0.023576 -0.002712
3.72187 9.16238 3.10590 -0.017063 0.003983 -0.004197
19.73246 12.75075 7.60776 0.022751 0.034093 -0.003118
16.83042 11.57546 7.63505 0.031976 -0.003693 0.003785
18.22796 15.48595 7.58971 0.012399 0.006995 -0.000785
7.69499 9.82850 3.94753 0.040817 0.005875 0.002393
4.67797 10.75085 3.36684 0.038854 -0.043230 0.038716
10.44369 10.82675 5.09581 -0.008445 -0.040165 0.032942
13.12057 9.53400 5.11648 0.012106 0.011686 0.013776
10.87399 8.48434 6.96283 -0.038442 0.010449 0.000602
18.55009 11.46271 6.90332 -0.033717 0.002437 -0.029331
19.66418 14.48286 6.92525 -0.065834 -0.055789 -0.022063
19.46195 8.41335 6.84770 -0.054883 -0.021988 -0.036631
17.50282 6.39179 5.77826 0.079733 -0.029574 -0.072174
17.35538 7.27946 8.70314 -0.112126 -0.032579 -0.150538
8.06427 10.46717 2.46722 -0.010518 0.011923 0.007544
8.90548 10.23524 4.99909 -0.011888 0.003127 -0.000906
5.40019 11.26462 1.94659 -0.025580 0.059332 -0.065077
3.62707 11.97047 3.79817 -0.265905 -0.034397 0.090818
18.47688 11.61881 5.25701 -0.014174 -0.009684 0.028398
19.15668 9.97320 7.27091 -0.007615 -0.014549 0.020391
19.57378 14.24617 5.26880 -0.039441 -0.006809 0.038020
21.07769 15.33243 7.16307 0.024454 -0.096373 -0.073259
11.49030 9.57715 5.73151 -0.036767 -0.001626 -0.005766
9.98551 9.22953 8.24180 0.121667 0.019123 0.052239
13.79546 11.12073 5.21567 0.112920 -0.029279 -0.356929
18.09600 7.37053 7.10787 0.034888 0.040641 0.068347
18.39986 7.66663 10.01163 0.111538 0.159787 0.092637
18.54442 5.13296 5.20947 -0.138962 -0.055098 0.168353
5.73211 10.02371 5.45676 0.009516 -0.019526 0.007585
6.32103 11.60210 4.92770 0.018197 0.019311 -0.005652
7.30603 10.90022 2.02173 0.004586 -0.022362 -0.009258
7.46717 7.50647 4.84307 0.002375 0.009070 -0.000774
8.57584 7.58034 3.45519 0.005683 -0.011114 0.001131
6.82244 7.62814 3.18378 -0.002843 -0.003278 0.001848
2.92947 9.29611 2.35341 -0.010919 -0.006175 -0.000971
3.24912 8.81565 4.03851 0.001844 0.001562 -0.003286
4.38277 8.35681 2.75250 0.008492 0.001828 0.002680
4.84339 11.73991 1.30751 0.040410 -0.037959 0.048941
2.76652 11.70890 4.17284 0.215212 0.077968 -0.097121
10.94443 11.23613 3.75600 0.019146 0.006519 -0.028916
10.39140 12.00040 6.01405 -0.005771 0.011983 0.009398
13.83132 8.47199 5.89493 0.003427 0.002529 0.007575
13.17515 9.19365 3.66491 0.009540 -0.000830 -0.035831
9.93405 7.50262 6.34807 0.007204 0.000811 0.004573
12.05675 7.79758 7.55028 0.009648 -0.004291 0.014774
9.03768 9.54965 8.06646 -0.087694 0.019313 -0.016705
10.45396 9.85399 8.89782 -0.028806 -0.052579 -0.051544
14.47377 11.42559 4.51410 -0.130078 -0.070987 0.137818
13.97019 11.57126 6.10487 0.035672 0.085433 0.211799
19.62050 12.78352 8.70525 0.007375 0.005340 -0.002623
20.75472 12.38068 7.40870 -0.009039 -0.016745 0.018732
18.85154 12.45921 4.92128 0.017318 0.022248 -0.008978
16.82348 11.38853 8.71939 0.021595 0.003292 0.003948
16.17391 10.82836 7.16295 0.016331 -0.004766 -0.011730
16.39020 12.56911 7.45919 0.001306 0.009264 -0.003328
18.20128 16.49762 7.15731 -0.001278 0.003949 -0.019807
18.30400 15.59296 8.68326 -0.005418 0.006742 0.019422
17.26164 15.00495 7.37747 0.009448 -0.012258 -0.021672
19.79591 14.99862 4.69890 0.011417 0.021279 -0.026869
21.08858 16.01073 7.85147 0.000215 0.090672 0.098072
19.80818 8.31215 5.39691 0.008649 0.013389 0.001591
20.63343 7.99433 7.66933 0.001001 0.005913 0.019013
16.24781 5.76109 6.27354 -0.025366 -0.008940 0.013250
17.26157 7.24906 4.58309 -0.000467 0.010355 0.022133
16.21981 8.24539 8.80200 0.013248 -0.011007 0.009627
16.86187 5.88083 8.87146 0.020500 0.011532 0.019218
18.59605 8.64602 10.21906 -0.032197 -0.115979 -0.009372
19.21773 7.09534 10.21046 0.002575 -0.011308 0.006024
19.27112 5.34456 4.53537 0.107294 0.029303 -0.096541
18.81857 4.35814 5.81219 -0.022882 0.070301 -0.051785
-----------------------------------------------------------------------------------
total drift: 0.022885 -0.025903 -0.018782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135303840 eV
energy without entropy= -383.5586021708 energy(sigma->0) = -383.52855431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.491 0.013 2.176
5 0.672 1.503 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.673 0.960 0.319 1.951
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.665 0.958 0.333 1.956
13 0.672 0.958 0.318 1.948
14 0.673 0.965 0.274 1.912
15 0.678 0.980 0.236 1.894
16 0.680 0.980 0.237 1.897
17 1.244 2.949 0.010 4.203
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.941 0.010 4.196
21 1.244 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.963 2.236 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.237 0.014 3.214
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 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 0.165
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 743.282
User time (sec): 653.392
System time (sec): 89.890
Elapsed time (sec): 743.324
Maximum memory used (kb): 1291984.
Average memory used (kb): N/A
Minor page faults: 454528
Major page faults: 0
Voluntary context switches: 11689