./iterations/neb0_image01_iter6_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:30:28
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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202494500 0.529195480 0.305677550
0.254476580 0.399033270 0.256813040
0.124274360 0.457979420 0.206923370
0.657681090 0.636627270 0.507007010
0.561079360 0.578929840 0.508182220
0.607746410 0.773755260 0.506889190
0.256418830 0.492195340 0.263838510
0.155810920 0.537675170 0.224648760
0.347906520 0.541433010 0.339859830
0.437101190 0.476924770 0.340700360
0.362277020 0.424272120 0.464307310
0.618183180 0.572829400 0.459105520
0.655341780 0.723286090 0.462153400
0.648511380 0.420195820 0.455502470
0.583591400 0.318778920 0.385118270
0.578513900 0.364680710 0.580044770
0.269052980 0.525380780 0.166062340
0.296435710 0.512437360 0.334805230
0.180316660 0.563467430 0.130376350
0.120470090 0.598831040 0.251590880
0.615938770 0.581058010 0.349454940
0.637910200 0.498035190 0.483408920
0.651053800 0.712519080 0.351684790
0.702905940 0.764655230 0.477830660
0.382665790 0.478499540 0.381520100
0.333143340 0.462102420 0.549728910
0.459071850 0.556646950 0.346860750
0.603158530 0.367989980 0.473634330
0.613697880 0.383441510 0.667075230
0.618653320 0.256084570 0.347830720
0.190899970 0.500575150 0.364133970
0.210345090 0.580012940 0.329840180
0.243506630 0.545414500 0.135311250
0.249325600 0.376048360 0.322659840
0.286201620 0.379997500 0.230043010
0.227708420 0.381917160 0.212134110
0.097755890 0.464148260 0.156868310
0.108741240 0.440211440 0.269108260
0.146686940 0.418162470 0.183300270
0.161832440 0.586594520 0.087189970
0.092092010 0.586472810 0.277651970
0.364287570 0.561364180 0.250033860
0.346769440 0.600225040 0.400935420
0.461086780 0.424528460 0.393265560
0.439190860 0.459622380 0.243916330
0.330783270 0.375131330 0.424065430
0.401729630 0.390044880 0.503625840
0.301519350 0.478583090 0.538803670
0.349140200 0.492484070 0.593730870
0.481912700 0.571595210 0.300893740
0.464910370 0.578825790 0.406812610
0.653555380 0.638178820 0.580111520
0.691741930 0.617856700 0.494575700
0.628224710 0.623449300 0.327625840
0.561243500 0.568979870 0.580290690
0.539005740 0.541997930 0.476376010
0.546656670 0.628890470 0.497319040
0.606989350 0.824163630 0.477498970
0.609800830 0.779255060 0.579836110
0.575674160 0.749567660 0.491688770
0.659059450 0.749927560 0.313735810
0.703290460 0.799681880 0.522447470
0.660048560 0.415112810 0.358743300
0.687695450 0.399784080 0.510298500
0.541846780 0.286778470 0.417958290
0.575451160 0.361637350 0.305502640
0.541302560 0.414068610 0.586293650
0.561296770 0.295244410 0.591803830
0.620288210 0.432034570 0.681993910
0.640731090 0.354333810 0.680160670
0.643269480 0.267148390 0.303542480
0.628196270 0.218311060 0.389044730
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)
0.20249450 0.52919548 0.30567755
0.25447658 0.39903327 0.25681304
0.12427436 0.45797942 0.20692337
0.65768109 0.63662727 0.50700701
0.56107936 0.57892984 0.50818222
0.60774641 0.77375526 0.50688919
0.25641883 0.49219534 0.26383851
0.15581092 0.53767517 0.22464876
0.34790652 0.54143301 0.33985983
0.43710119 0.47692477 0.34070036
0.36227702 0.42427212 0.46430731
0.61818318 0.57282940 0.45910552
0.65534178 0.72328609 0.46215340
0.64851138 0.42019582 0.45550247
0.58359140 0.31877892 0.38511827
0.57851390 0.36468071 0.58004477
0.26905298 0.52538078 0.16606234
0.29643571 0.51243736 0.33480523
0.18031666 0.56346743 0.13037635
0.12047009 0.59883104 0.25159088
0.61593877 0.58105801 0.34945494
0.63791020 0.49803519 0.48340892
0.65105380 0.71251908 0.35168479
0.70290594 0.76465523 0.47783066
0.38266579 0.47849954 0.38152010
0.33314334 0.46210242 0.54972891
0.45907185 0.55664695 0.34686075
0.60315853 0.36798998 0.47363433
0.61369788 0.38344151 0.66707523
0.61865332 0.25608457 0.34783072
0.19089997 0.50057515 0.36413397
0.21034509 0.58001294 0.32984018
0.24350663 0.54541450 0.13531125
0.24932560 0.37604836 0.32265984
0.28620162 0.37999750 0.23004301
0.22770842 0.38191716 0.21213411
0.09775589 0.46414826 0.15686831
0.10874124 0.44021144 0.26910826
0.14668694 0.41816247 0.18330027
0.16183244 0.58659452 0.08718997
0.09209201 0.58647281 0.27765197
0.36428757 0.56136418 0.25003386
0.34676944 0.60022504 0.40093542
0.46108678 0.42452846 0.39326556
0.43919086 0.45962238 0.24391633
0.33078327 0.37513133 0.42406543
0.40172963 0.39004488 0.50362584
0.30151935 0.47858309 0.53880367
0.34914020 0.49248407 0.59373087
0.48191270 0.57159521 0.30089374
0.46491037 0.57882579 0.40681261
0.65355538 0.63817882 0.58011152
0.69174193 0.61785670 0.49457570
0.62822471 0.62344930 0.32762584
0.56124350 0.56897987 0.58029069
0.53900574 0.54199793 0.47637601
0.54665667 0.62889047 0.49731904
0.60698935 0.82416363 0.47749897
0.60980083 0.77925506 0.57983611
0.57567416 0.74956766 0.49168877
0.65905945 0.74992756 0.31373581
0.70329046 0.79968188 0.52244747
0.66004856 0.41511281 0.35874330
0.68769545 0.39978408 0.51029850
0.54184678 0.28677847 0.41795829
0.57545116 0.36163735 0.30550264
0.54130256 0.41406861 0.58629365
0.56129677 0.29524441 0.59180383
0.62028821 0.43203457 0.68199391
0.64073109 0.35433381 0.68016067
0.64326948 0.26714839 0.30354248
0.62819627 0.21831106 0.38904473
position of ions in cartesian coordinates (Angst):
6.07483500 10.58390960 4.58516325
7.63429740 7.98066540 3.85219560
3.72823080 9.15958840 3.10385055
19.73043270 12.73254540 7.60510515
16.83238080 11.57859680 7.62273330
18.23239230 15.47510520 7.60333785
7.69256490 9.84390680 3.95757765
4.67432760 10.75350340 3.36973140
10.43719560 10.82866020 5.09789745
13.11303570 9.53849540 5.11050540
10.86831060 8.48544240 6.96460965
18.54549540 11.45658800 6.88658280
19.66025340 14.46572180 6.93230100
19.45534140 8.40391640 6.83253705
17.50774200 6.37557840 5.77677405
17.35541700 7.29361420 8.70067155
8.07158940 10.50761560 2.49093510
8.89307130 10.24874720 5.02207845
5.40949980 11.26934860 1.95564525
3.61410270 11.97662080 3.77386320
18.47816310 11.62116020 5.24182410
19.13730600 9.96070380 7.25113380
19.53161400 14.25038160 5.27527185
21.08717820 15.29310460 7.16745990
11.47997370 9.56999080 5.72280150
9.99430020 9.24204840 8.24593365
13.77215550 11.13293900 5.20291125
18.09475590 7.35979960 7.10451495
18.41093640 7.66883020 10.00612845
18.55959960 5.12169140 5.21746080
5.72699910 10.01150300 5.46200955
6.31035270 11.60025880 4.94760270
7.30519890 10.90829000 2.02966875
7.47976800 7.52096720 4.83989760
8.58604860 7.59995000 3.45064515
6.83125260 7.63834320 3.18201165
2.93267670 9.28296520 2.35302465
3.26223720 8.80422880 4.03662390
4.40060820 8.36324940 2.74950405
4.85497320 11.73189040 1.30784955
2.76276030 11.72945620 4.16477955
10.92862710 11.22728360 3.75050790
10.40308320 12.00450080 6.01403130
13.83260340 8.49056920 5.89898340
13.17572580 9.19244760 3.65874495
9.92349810 7.50262660 6.36098145
12.05188890 7.80089760 7.55438760
9.04558050 9.57166180 8.08205505
10.47420600 9.84968140 8.90596305
14.45738100 11.43190420 4.51340610
13.94731110 11.57651580 6.10218915
19.60666140 12.76357640 8.70167280
20.75225790 12.35713400 7.41863550
18.84674130 12.46898600 4.91438760
16.83730500 11.37959740 8.70436035
16.17017220 10.83995860 7.14564015
16.39970010 12.57780940 7.45978560
18.20968050 16.48327260 7.16248455
18.29402490 15.58510120 8.69754165
17.27022480 14.99135320 7.37533155
19.77178350 14.99855120 4.70603715
21.09871380 15.99363760 7.83671205
19.80145680 8.30225620 5.38114950
20.63086350 7.99568160 7.65447750
16.25540340 5.73556940 6.26937435
17.26353480 7.23274700 4.58253960
16.23907680 8.28137220 8.79440475
16.83890310 5.90488820 8.87705745
18.60864630 8.64069140 10.22990865
19.22193270 7.08667620 10.20241005
19.29808440 5.34296780 4.55313720
18.84588810 4.36622120 5.83567095
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1420 (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) : 0.1447270E+04 (-0.4419413E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19320.14070876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72777286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02427852
eigenvalues EBANDS = -1103.74296865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.26987907 eV
energy without entropy = 1447.24560055 energy(sigma->0) = 1447.26178623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223097E+04 (-0.1145929E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19320.14070876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72777286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03566963
eigenvalues EBANDS = -2326.85092229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17331653 eV
energy without entropy = 224.13764691 energy(sigma->0) = 224.16142666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872654E+03 (-0.5838291E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19320.14070876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72777286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03458651
eigenvalues EBANDS = -2914.11527605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09212035 eV
energy without entropy = -363.12670685 energy(sigma->0) = -363.10364918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043188E+02 (-0.7015586E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19320.14070876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72777286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917036
eigenvalues EBANDS = -2984.55173914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52399958 eV
energy without entropy = -433.56316994 energy(sigma->0) = -433.53705637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572160E+01 (-0.1569662E+01)
number of electron 184.0000062 magnetization
augmentation part 8.2866632 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19320.14070876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72777286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940673
eigenvalues EBANDS = -2986.12413596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09616003 eV
energy without entropy = -435.13556676 energy(sigma->0) = -435.10929561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599299E+02 (-0.1480781E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3926146 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19748.99902799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04474383
PAW double counting = 10121.64468981 -9976.15388515
entropy T*S EENTRO = 0.04805512
eigenvalues EBANDS = -2531.48100754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10317340 eV
energy without entropy = -389.15122852 energy(sigma->0) = -389.11919178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474921E+01 (-0.1349293E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0999704 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19891.84865026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26680705
PAW double counting = 15015.55095095 -14870.78085988
entropy T*S EENTRO = 0.02850938
eigenvalues EBANDS = -2392.63826849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62825274 eV
energy without entropy = -385.65676212 energy(sigma->0) = -385.63775586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478374E+01 (-0.2078948E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1967532 magnetization
Broyden mixing:
rms(total) = 0.43203E+00 rms(broyden)= 0.43195E+00
rms(prec ) = 0.45160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2750 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -19965.00446420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25778334
PAW double counting = 17232.08383310 -17087.52371587
entropy T*S EENTRO = 0.04147736
eigenvalues EBANDS = -2321.79805128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14987904 eV
energy without entropy = -384.19135640 energy(sigma->0) = -384.16370483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5439959E+00 (-0.1655985E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1676178 magnetization
Broyden mixing:
rms(total) = 0.13835E+00 rms(broyden)= 0.13818E+00
rms(prec ) = 0.15730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.2885 1.0852 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20047.93669090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47006205
PAW double counting = 18917.63575524 -18773.38527761
entropy T*S EENTRO = 0.02629109
eigenvalues EBANDS = -2242.20928148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60588309 eV
energy without entropy = -383.63217419 energy(sigma->0) = -383.61464679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6010836E-01 (-0.4130840E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1601155 magnetization
Broyden mixing:
rms(total) = 0.10180E+00 rms(broyden)= 0.10162E+00
rms(prec ) = 0.11846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.3087 1.1066 1.0128 0.7698 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20063.96619433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87932870
PAW double counting = 18973.55411998 -18829.27195945
entropy T*S EENTRO = 0.02904917
eigenvalues EBANDS = -2226.56337732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54577473 eV
energy without entropy = -383.57482390 energy(sigma->0) = -383.55545779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453252E-01 (-0.1443847E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1556834 magnetization
Broyden mixing:
rms(total) = 0.87690E-01 rms(broyden)= 0.87551E-01
rms(prec ) = 0.10479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.2461 1.3385 1.1082 1.1082 0.9107 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20073.44493363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09748899
PAW double counting = 18999.54917200 -18855.24203685
entropy T*S EENTRO = 0.04149423
eigenvalues EBANDS = -2217.30568547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51124222 eV
energy without entropy = -383.55273645 energy(sigma->0) = -383.52507363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1765817E-01 (-0.1978477E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1585205 magnetization
Broyden mixing:
rms(total) = 0.89537E-01 rms(broyden)= 0.89293E-01
rms(prec ) = 0.10269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
1.9857 1.9857 1.0639 1.0639 0.7607 0.7607 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20088.86525056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33766448
PAW double counting = 18982.59906397 -18838.23223937
entropy T*S EENTRO = 0.04395181
eigenvalues EBANDS = -2202.17003289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49358405 eV
energy without entropy = -383.53753586 energy(sigma->0) = -383.50823465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1449470E-01 (-0.1817293E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1540308 magnetization
Broyden mixing:
rms(total) = 0.74428E-01 rms(broyden)= 0.74145E-01
rms(prec ) = 0.87339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
2.1357 2.1357 1.0805 1.0805 0.8228 0.8228 0.4186 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20098.57983770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51478764
PAW double counting = 18972.41445104 -18828.02453569
entropy T*S EENTRO = 0.04571178
eigenvalues EBANDS = -2192.64292493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47908935 eV
energy without entropy = -383.52480113 energy(sigma->0) = -383.49432661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1441424E-01 (-0.7311079E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1526405 magnetization
Broyden mixing:
rms(total) = 0.39902E-01 rms(broyden)= 0.39712E-01
rms(prec ) = 0.50232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.5773 2.5773 1.0951 1.0951 0.9380 0.9380 0.8467 0.3976 0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20109.64576896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70052397
PAW double counting = 18967.05628122 -18822.64230138
entropy T*S EENTRO = 0.04402336
eigenvalues EBANDS = -2181.77069183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46467511 eV
energy without entropy = -383.50869847 energy(sigma->0) = -383.47934956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2000395E-02 (-0.2247978E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1502668 magnetization
Broyden mixing:
rms(total) = 0.35870E-01 rms(broyden)= 0.35733E-01
rms(prec ) = 0.42784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.8382 2.6516 1.1295 1.1295 1.0620 0.9216 0.9216 0.5115 0.4308 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20126.99622645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95315086
PAW double counting = 18945.82991290 -18801.38071549
entropy T*S EENTRO = 0.04529658
eigenvalues EBANDS = -2164.70735164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46267471 eV
energy without entropy = -383.50797129 energy(sigma->0) = -383.47777357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3618128E-02 (-0.1454620E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1495892 magnetization
Broyden mixing:
rms(total) = 0.21941E-01 rms(broyden)= 0.21878E-01
rms(prec ) = 0.27482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
3.3172 2.5299 1.1520 1.1520 0.9680 0.9680 1.0350 0.7130 0.6101 0.4304
0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20134.36833673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03757471
PAW double counting = 18932.78962519 -18788.33347549
entropy T*S EENTRO = 0.04652573
eigenvalues EBANDS = -2157.43146477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46629284 eV
energy without entropy = -383.51281857 energy(sigma->0) = -383.48180142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6695708E-02 (-0.2736190E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1487506 magnetization
Broyden mixing:
rms(total) = 0.16974E-01 rms(broyden)= 0.16937E-01
rms(prec ) = 0.21144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
3.5897 2.5060 1.4064 1.1738 1.1738 1.0162 1.0162 0.8147 0.8147 0.4411
0.4411 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20141.12792543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09518726
PAW double counting = 18918.94132089 -18774.47887398
entropy T*S EENTRO = 0.04852511
eigenvalues EBANDS = -2150.74448091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47298855 eV
energy without entropy = -383.52151366 energy(sigma->0) = -383.48916359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9452452E-02 (-0.3619440E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1475798 magnetization
Broyden mixing:
rms(total) = 0.14961E-01 rms(broyden)= 0.14909E-01
rms(prec ) = 0.17999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
3.6920 2.5295 1.3942 1.3942 1.0469 1.0469 0.9878 0.9878 0.7463 0.7463
0.4377 0.4377 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20147.38017745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13703657
PAW double counting = 18911.83912738 -18767.37680926
entropy T*S EENTRO = 0.05098535
eigenvalues EBANDS = -2144.54586210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48244100 eV
energy without entropy = -383.53342635 energy(sigma->0) = -383.49943612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6344119E-02 (-0.3796826E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1483941 magnetization
Broyden mixing:
rms(total) = 0.12940E-01 rms(broyden)= 0.12912E-01
rms(prec ) = 0.14628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
3.9854 2.5467 1.8456 1.4227 1.0424 1.0424 1.0044 1.0044 0.8107 0.8107
0.4386 0.4386 0.4802 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20150.06289365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13887908
PAW double counting = 18909.43448088 -18764.97064571
entropy T*S EENTRO = 0.04985432
eigenvalues EBANDS = -2141.87171855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48878512 eV
energy without entropy = -383.53863944 energy(sigma->0) = -383.50540323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4711130E-02 (-0.1087333E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1484488 magnetization
Broyden mixing:
rms(total) = 0.16398E-01 rms(broyden)= 0.16390E-01
rms(prec ) = 0.17752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
4.4500 2.5208 1.9891 0.9598 0.9598 1.2465 1.0516 1.0516 0.8317 0.8317
0.7635 0.7635 0.4368 0.4368 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20152.54086335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14926733
PAW double counting = 18909.33746580 -18764.87267160
entropy T*S EENTRO = 0.04946359
eigenvalues EBANDS = -2139.40941654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49349625 eV
energy without entropy = -383.54295984 energy(sigma->0) = -383.50998411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1038484E-02 (-0.2255962E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1485088 magnetization
Broyden mixing:
rms(total) = 0.14112E-01 rms(broyden)= 0.14088E-01
rms(prec ) = 0.16012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
4.8078 2.7178 2.3082 1.4753 1.1760 1.1760 1.1134 1.1134 0.8398 0.8398
0.6848 0.6848 0.6513 0.4399 0.4399 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20153.88501855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16022307
PAW double counting = 18907.29940864 -18762.83327898
entropy T*S EENTRO = 0.05066295
eigenvalues EBANDS = -2138.07979037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49453473 eV
energy without entropy = -383.54519769 energy(sigma->0) = -383.51142238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7818498E-02 (-0.2212961E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1478518 magnetization
Broyden mixing:
rms(total) = 0.92217E-02 rms(broyden)= 0.91794E-02
rms(prec ) = 0.10181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
5.8225 2.8343 2.4183 1.3919 1.1962 1.1962 0.9977 0.9977 1.0165 1.0165
0.7143 0.7143 0.6213 0.6213 0.4396 0.4396 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20155.92941924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15974026
PAW double counting = 18914.25325977 -18769.78825926
entropy T*S EENTRO = 0.04954001
eigenvalues EBANDS = -2136.04047329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50235323 eV
energy without entropy = -383.55189324 energy(sigma->0) = -383.51886657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2470314E-02 (-0.2649339E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1477914 magnetization
Broyden mixing:
rms(total) = 0.71804E-02 rms(broyden)= 0.71756E-02
rms(prec ) = 0.80233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
6.0358 2.9531 2.3926 1.3923 1.2016 1.2016 1.1311 1.1311 1.0740 1.0740
0.6344 0.6344 0.7178 0.7178 0.6493 0.4395 0.4395 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20156.93877868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16205143
PAW double counting = 18914.48780847 -18770.02171279
entropy T*S EENTRO = 0.04955930
eigenvalues EBANDS = -2135.03700980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50482354 eV
energy without entropy = -383.55438285 energy(sigma->0) = -383.52134331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2199950E-02 (-0.1056748E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1479296 magnetization
Broyden mixing:
rms(total) = 0.31684E-02 rms(broyden)= 0.31580E-02
rms(prec ) = 0.36330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
6.7105 3.1201 2.2187 2.2187 1.4297 1.4297 1.1671 1.1671 1.0069 1.0069
0.9657 0.6617 0.6617 0.7476 0.6658 0.6658 0.4395 0.4395 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20157.31443328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15879510
PAW double counting = 18914.81342606 -18770.34668167
entropy T*S EENTRO = 0.04982888
eigenvalues EBANDS = -2134.66121711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50702349 eV
energy without entropy = -383.55685238 energy(sigma->0) = -383.52363312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3387073E-02 (-0.3591481E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1481167 magnetization
Broyden mixing:
rms(total) = 0.45109E-02 rms(broyden)= 0.44921E-02
rms(prec ) = 0.49823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
7.2054 3.5229 2.4019 2.4019 1.3303 1.3303 1.1342 1.1342 1.0881 1.0881
0.6534 0.6534 0.9029 0.9029 0.8240 0.7000 0.7000 0.4395 0.4395 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20157.86586182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15422433
PAW double counting = 18916.12616460 -18771.65823550
entropy T*S EENTRO = 0.05018831
eigenvalues EBANDS = -2134.11014900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51041057 eV
energy without entropy = -383.56059888 energy(sigma->0) = -383.52714000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1330430E-02 (-0.7835515E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1479042 magnetization
Broyden mixing:
rms(total) = 0.21900E-02 rms(broyden)= 0.21817E-02
rms(prec ) = 0.23884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
7.5395 3.6487 2.3427 2.3427 1.5950 1.2804 1.2804 0.9748 0.9748 1.0350
1.0350 1.0061 1.0061 0.6591 0.6591 0.6946 0.6946 0.6767 0.4395 0.4395
0.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.05452163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15263719
PAW double counting = 18916.54035405 -18772.07276480
entropy T*S EENTRO = 0.05015082
eigenvalues EBANDS = -2133.92085513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51174100 eV
energy without entropy = -383.56189182 energy(sigma->0) = -383.52845794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5652776E-03 (-0.3980752E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1477971 magnetization
Broyden mixing:
rms(total) = 0.12067E-02 rms(broyden)= 0.12025E-02
rms(prec ) = 0.13710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
7.5697 3.9604 2.3240 2.3240 1.7271 1.3516 1.3516 1.0508 1.0508 1.1327
1.1327 0.8945 0.8945 0.6605 0.6605 0.7720 0.7720 0.6855 0.6855 0.4395
0.4395 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.15004951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15239086
PAW double counting = 18916.50872896 -18772.04130600
entropy T*S EENTRO = 0.05006464
eigenvalues EBANDS = -2133.82539375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51230628 eV
energy without entropy = -383.56237092 energy(sigma->0) = -383.52899449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4725477E-03 (-0.1819432E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1478386 magnetization
Broyden mixing:
rms(total) = 0.77696E-03 rms(broyden)= 0.77323E-03
rms(prec ) = 0.89172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
8.0705 4.2961 2.3460 2.3460 2.2839 1.3394 1.3394 1.3085 1.1225 1.1225
0.9727 0.9727 1.0036 1.0036 0.6599 0.6599 0.6946 0.6946 0.7223 0.7223
0.4395 0.4395 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.16854842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15116896
PAW double counting = 18916.92168543 -18772.45441593
entropy T*S EENTRO = 0.04999229
eigenvalues EBANDS = -2133.80591967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51277882 eV
energy without entropy = -383.56277111 energy(sigma->0) = -383.52944292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4022264E-03 (-0.2162353E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1478433 magnetization
Broyden mixing:
rms(total) = 0.10072E-02 rms(broyden)= 0.10053E-02
rms(prec ) = 0.11095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
8.2015 4.7041 2.5161 2.5161 2.4720 1.4111 1.4111 1.0999 1.0130 1.0130
1.0246 1.0246 0.9014 0.9014 0.6596 0.6596 0.9844 0.8961 0.7864 0.6919
0.6919 0.4395 0.4395 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.23966404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15070994
PAW double counting = 18916.75401808 -18772.28682824
entropy T*S EENTRO = 0.04993134
eigenvalues EBANDS = -2133.73460665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51318105 eV
energy without entropy = -383.56311239 energy(sigma->0) = -383.52982483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1569434E-03 (-0.6418142E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1478231 magnetization
Broyden mixing:
rms(total) = 0.43982E-03 rms(broyden)= 0.43790E-03
rms(prec ) = 0.47984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
8.4179 5.0235 2.6815 2.6815 1.7969 1.7969 1.3260 1.3260 1.3300 1.3300
1.0497 1.0497 0.9577 0.9577 0.6596 0.6596 0.9682 0.9682 0.6921 0.6921
0.7478 0.7478 0.4395 0.4395 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.25677487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15086209
PAW double counting = 18916.73356143 -18772.26645098
entropy T*S EENTRO = 0.04999330
eigenvalues EBANDS = -2133.71778747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51333799 eV
energy without entropy = -383.56333129 energy(sigma->0) = -383.53000243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1043301E-03 (-0.9320361E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477902 magnetization
Broyden mixing:
rms(total) = 0.78309E-03 rms(broyden)= 0.78149E-03
rms(prec ) = 0.84462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
8.4801 5.4314 2.7635 2.5797 1.9461 1.9461 1.4014 1.4014 1.2027 1.2027
1.0579 1.0579 0.6595 0.6595 1.0326 1.0326 0.8914 0.8914 0.4395 0.4395
0.6863 0.6863 0.4881 0.7944 0.7389 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.26881550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15075823
PAW double counting = 18916.67283817 -18772.20569507
entropy T*S EENTRO = 0.05002223
eigenvalues EBANDS = -2133.70580890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51344232 eV
energy without entropy = -383.56346455 energy(sigma->0) = -383.53011640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2836193E-04 (-0.2418261E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477883 magnetization
Broyden mixing:
rms(total) = 0.34241E-03 rms(broyden)= 0.34148E-03
rms(prec ) = 0.37018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
8.4551 5.4965 2.6764 2.6764 1.9732 1.9732 1.4363 1.4363 1.2150 1.2150
1.0434 1.0434 0.8860 0.8860 0.6595 0.6595 1.0264 1.0264 0.4395 0.4395
0.6972 0.6972 0.7693 0.7693 0.7730 0.7730 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.26692695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15059664
PAW double counting = 18916.69884835 -18772.23169461
entropy T*S EENTRO = 0.04999327
eigenvalues EBANDS = -2133.70754590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347068 eV
energy without entropy = -383.56346395 energy(sigma->0) = -383.53013511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1593726E-04 (-0.1013323E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477876 magnetization
Broyden mixing:
rms(total) = 0.25953E-03 rms(broyden)= 0.25921E-03
rms(prec ) = 0.28498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5702
8.5197 5.6269 2.6270 2.6270 2.4837 2.4837 1.4992 1.4992 1.0357 1.0357
1.0358 1.0358 1.1455 1.1455 0.6595 0.6595 0.9040 0.9040 0.4395 0.4395
0.9214 0.9214 0.9065 0.6907 0.6907 0.7704 0.7704 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.26877920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15056443
PAW double counting = 18916.64325197 -18772.17609112
entropy T*S EENTRO = 0.04998894
eigenvalues EBANDS = -2133.70568017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51348662 eV
energy without entropy = -383.56347557 energy(sigma->0) = -383.53014960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3773617E-04 (-0.8156274E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1477944 magnetization
Broyden mixing:
rms(total) = 0.16297E-03 rms(broyden)= 0.16240E-03
rms(prec ) = 0.18126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
8.7149 6.2681 3.5093 2.6256 2.2789 2.2789 1.5299 1.5299 1.2729 1.2729
0.9538 0.9538 1.0388 1.0388 1.1173 1.0758 1.0758 0.6595 0.6595 0.8680
0.8680 0.4395 0.4395 0.4881 0.6918 0.6918 0.8199 0.7700 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.27777453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15054152
PAW double counting = 18916.56017777 -18772.09300496
entropy T*S EENTRO = 0.04998189
eigenvalues EBANDS = -2133.69670456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352436 eV
energy without entropy = -383.56350625 energy(sigma->0) = -383.53018499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2152687E-04 (-0.1009501E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1478058 magnetization
Broyden mixing:
rms(total) = 0.10606E-03 rms(broyden)= 0.10580E-03
rms(prec ) = 0.11466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
8.7212 6.2861 3.5576 2.5146 2.3929 2.3929 1.4117 1.4117 1.3089 1.3089
1.3004 1.1037 1.1037 0.9578 0.9578 1.0653 1.0653 0.6595 0.6595 0.8449
0.8449 0.4395 0.4395 0.4881 0.6900 0.6900 0.7871 0.7871 0.8085 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.28642689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15058485
PAW double counting = 18916.43434341 -18771.96715446
entropy T*S EENTRO = 0.04999314
eigenvalues EBANDS = -2133.68814446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51354588 eV
energy without entropy = -383.56353902 energy(sigma->0) = -383.53021026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6355043E-05 (-0.3342140E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1478058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.55155292
-Hartree energ DENC = -20158.28666438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15056808
PAW double counting = 18916.43873693 -18771.97152928
entropy T*S EENTRO = 0.04999729
eigenvalues EBANDS = -2133.68791940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51355224 eV
energy without entropy = -383.56354953 energy(sigma->0) = -383.53021800
--------------------------------------------------------------------------------------------------------
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 -57.5928 2 -57.4335 3 -57.9737 4 -57.6507 5 -57.5630
6 -58.0239 7 -93.0775 8 -93.5293 9 -93.0571 10 -92.7900
11 -92.7827 12 -93.1737 13 -93.5772 14 -93.1372 15 -92.8335
16 -92.7982 17 -79.3765 18 -79.7167 19 -80.4398 20 -80.2495
21 -79.4968 22 -79.8067 23 -80.5026 24 -80.3047 25 -71.9806
26 -72.2363 27 -72.2512 28 -71.9480 29 -72.1599 30 -72.3392
31 -41.7111 32 -41.6169 33 -43.4219 34 -41.2297 35 -41.1837
36 -41.2906 37 -41.7701 38 -41.8043 39 -41.7398 40 -44.7635
41 -44.6948 42 -39.7687 43 -39.7405 44 -39.7000 45 -39.7687
46 -39.7318 47 -39.8141 48 -42.9269 49 -42.9481 50 -42.9268
51 -42.9610 52 -41.7653 53 -41.6815 54 -43.5315 55 -41.3738
56 -41.3067 57 -41.4453 58 -41.8220 59 -41.8479 60 -41.7933
61 -44.8256 62 -44.7496 63 -39.9179 64 -39.8460 65 -39.8611
66 -39.8349 67 -39.7443 68 -39.8017 69 -42.9161 70 -42.9181
71 -43.0410 72 -43.0633
E-fermi : -5.1910 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0685 2.00000
2 -25.0149 2.00000
3 -24.5222 2.00000
4 -24.4568 2.00000
5 -24.1506 2.00000
6 -24.0674 2.00000
7 -23.6414 2.00000
8 -23.5357 2.00000
9 -20.5240 2.00000
10 -20.5095 2.00000
11 -20.3375 2.00000
12 -20.3240 2.00000
13 -19.5591 2.00000
14 -19.5367 2.00000
15 -17.2950 2.00000
16 -17.2356 2.00000
17 -16.7991 2.00000
18 -16.7083 2.00000
19 -16.3923 2.00000
20 -16.2849 2.00000
21 -13.7148 2.00000
22 -13.5995 2.00000
23 -13.3728 2.00000
24 -13.2347 2.00000
25 -12.8107 2.00000
26 -12.7706 2.00000
27 -12.5704 2.00000
28 -12.5183 2.00000
29 -12.2659 2.00000
30 -12.1400 2.00000
31 -11.7023 2.00000
32 -11.6267 2.00000
33 -11.4509 2.00000
34 -11.3606 2.00000
35 -11.3158 2.00000
36 -11.3124 2.00000
37 -10.5629 2.00000
38 -10.5209 2.00000
39 -10.2447 2.00000
40 -10.1815 2.00000
41 -10.0081 2.00000
42 -9.9304 2.00000
43 -9.8531 2.00000
44 -9.7901 2.00000
45 -9.6592 2.00000
46 -9.6304 2.00000
47 -9.5591 2.00000
48 -9.4858 2.00000
49 -9.4581 2.00000
50 -9.3923 2.00000
51 -9.2728 2.00000
52 -9.1700 2.00000
53 -9.1604 2.00000
54 -9.1007 2.00000
55 -9.0871 2.00000
56 -8.9521 2.00000
57 -8.8019 2.00000
58 -8.7268 2.00000
59 -8.6497 2.00000
60 -8.6351 2.00000
61 -8.4750 2.00000
62 -8.4496 2.00000
63 -8.2248 2.00000
64 -8.1964 2.00000
65 -8.1079 2.00000
66 -8.0789 2.00000
67 -7.9337 2.00000
68 -7.9283 2.00000
69 -7.8618 2.00000
70 -7.7974 2.00000
71 -7.5341 2.00000
72 -7.4725 2.00000
73 -7.4310 2.00000
74 -7.3570 2.00000
75 -7.1982 2.00000
76 -7.1049 2.00000
77 -7.0790 2.00000
78 -7.0488 2.00000
79 -6.8753 2.00000
80 -6.8625 2.00000
81 -6.7660 2.00000
82 -6.7382 2.00000
83 -6.7051 2.00000
84 -6.5720 2.00000
85 -6.0988 2.00000
86 -6.0427 2.00000
87 -5.9609 2.00000
88 -5.9005 2.00001
89 -5.4008 2.05895
90 -5.3981 2.05687
91 -5.3489 1.97465
92 -5.3282 1.90952
93 -0.8353 -0.00000
94 -0.7691 -0.00000
95 -0.3723 -0.00000
96 -0.3466 -0.00000
97 -0.2076 -0.00000
98 -0.1102 -0.00000
99 -0.0655 -0.00000
100 -0.0435 -0.00000
101 0.1388 0.00000
102 0.2364 0.00000
103 0.2841 0.00000
104 0.3340 0.00000
105 0.3719 0.00000
106 0.4075 0.00000
107 0.5100 0.00000
108 0.5218 0.00000
109 0.5410 0.00000
110 0.5972 0.00000
111 0.6347 0.00000
112 0.6607 0.00000
113 0.6708 0.00000
114 0.6971 0.00000
115 0.7498 0.00000
116 0.7578 0.00000
117 0.7991 0.00000
118 0.8161 0.00000
119 0.8291 0.00000
120 0.8437 0.00000
121 0.9050 0.00000
122 0.9158 0.00000
123 0.9238 0.00000
124 1.0292 0.00000
125 1.0489 0.00000
126 1.0794 0.00000
127 1.0985 0.00000
128 1.1119 0.00000
129 1.1403 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.250 -3.071 0.101 0.204 -0.038 0.015 0.032 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.45356 3577.85642 5158.22868 590.39526 -453.09876 1366.81336
Hartree 7063.07675 5705.87207 7389.33871 491.38456 -380.11481 1323.88947
E(xc) -723.81668 -724.03490 -723.85743 0.27807 -0.29818 -0.11156
Local -14120.35687-11272.73986-14514.54165 -1073.67323 811.55664 -2692.51678
n-local -65.33823 -63.04251 -64.63693 0.07027 -0.26588 -1.24832
augment 10.96471 10.21366 10.06978 -0.36970 1.46673 -0.06092
Kinetic 2745.99092 2742.02999 2721.38426 -7.83192 20.69045 3.21659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2631028 -11.0823743 -11.2518406 0.2533008 -0.0638059 -0.0181712
in kB -2.0050542 -1.9728810 -2.0030493 0.0450925 -0.0113587 -0.0032348
external PRESSURE = -1.9936615 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+02 -.309E+02 -.107E+03 -.924E+02 0.295E+02 0.103E+03 -.114E+01 0.136E+01 0.328E+01 0.742E-04 0.146E-04 0.553E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.309E+00 -.303E+01 -.265E+00 0.174E-03 -.251E-04 -.527E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.249E+00 0.304E-04 0.162E-04 0.837E-05
-.123E+03 -.278E+02 -.104E+03 0.121E+03 0.280E+02 0.102E+03 0.267E+01 -.166E+00 0.259E+01 -.143E-03 0.315E-04 -.223E-04
0.884E+02 -.527E+02 -.857E+02 -.856E+02 0.521E+02 0.844E+02 -.284E+01 0.553E+00 0.124E+01 -.394E-03 0.105E-03 -.185E-03
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.125E+01 -.119E-03 -.145E-03 0.732E-04
0.785E+02 0.547E+02 -.166E+01 -.807E+02 -.565E+02 0.722E-01 0.219E+01 0.184E+01 0.159E+01 0.162E-03 -.556E-05 -.905E-04
0.112E+03 0.230E+02 -.219E+02 -.113E+03 -.259E+02 0.235E+02 0.151E+00 0.288E+01 -.162E+01 0.583E-04 0.279E-05 0.430E-04
-.317E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.249E+01 0.120E+01 0.850E-03 -.698E-04 -.580E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.100E+01 0.868E+00 0.224E-03 0.985E-03 0.102E-03
0.906E+01 0.161E+03 -.741E+02 -.924E+01 -.164E+03 0.755E+02 0.179E+00 0.219E+01 -.138E+01 0.624E-03 0.105E-03 -.804E-03
-.240E+02 -.477E+02 -.467E+02 0.222E+02 0.505E+02 0.471E+02 0.177E+01 -.280E+01 -.363E+00 -.296E-03 0.263E-03 -.186E-03
-.372E+02 -.866E+02 -.564E+02 0.351E+02 0.862E+02 0.590E+02 0.202E+01 0.383E+00 -.263E+01 -.129E-03 -.104E-03 0.435E-05
-.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.216E+01 0.147E+01 0.179E-03 0.197E-03 -.148E-03
0.599E+02 0.958E+02 0.863E+02 -.618E+02 -.961E+02 -.879E+02 0.184E+01 0.348E+00 0.158E+01 -.635E-03 0.536E-03 0.401E-04
0.831E+02 0.107E+03 -.978E+02 -.844E+02 -.107E+03 0.997E+02 0.138E+01 0.194E+00 -.191E+01 -.337E-03 0.966E-04 -.440E-04
-.934E+02 -.654E+02 0.260E+03 0.129E+03 0.628E+02 -.270E+03 -.360E+02 0.256E+01 0.104E+02 0.367E-03 -.148E-04 -.739E-04
0.663E+02 -.556E+02 -.104E+03 -.732E+02 0.526E+02 0.121E+03 0.692E+01 0.293E+01 -.177E+02 0.568E-03 0.339E-04 -.165E-03
0.581E+02 -.111E+03 0.242E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.877E+01 -.167E+01 0.140E-03 -.427E-04 -.969E-04
0.227E+03 -.228E+03 -.516E+02 -.211E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.859E+01 0.263E-04 -.515E-04 0.142E-03
-.201E+02 0.263E+02 0.288E+03 0.502E+01 -.551E+02 -.307E+03 0.151E+02 0.288E+02 0.187E+02 -.396E-03 0.577E-04 -.187E-03
-.193E+03 0.454E+02 -.829E+02 0.198E+03 -.435E+02 0.977E+02 -.530E+01 -.185E+01 -.147E+02 -.865E-04 0.437E-03 -.183E-03
-.791E+02 -.116E+03 0.249E+03 0.684E+02 0.831E+02 -.254E+03 0.107E+02 0.328E+02 0.559E+01 -.178E-03 -.180E-03 -.121E-03
-.304E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.477E+01 -.263E+02 0.139E+02 0.234E+02 -.227E-03 -.150E-03 0.572E-04
-.183E+02 0.486E+02 -.586E+01 0.182E+02 -.502E+02 0.620E+01 0.114E+00 0.163E+01 -.340E+00 0.104E-02 0.444E-03 -.414E-03
0.900E+02 0.406E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.289E-03 0.390E-03 -.371E-03
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0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.324E-05 0.637E-05 0.294E-04
0.791E+01 -.737E+02 -.428E+02 -.678E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.195E-04 0.891E-05 0.225E-04
0.443E+02 -.462E+02 0.773E+02 -.505E+02 0.495E+02 -.812E+02 0.615E+01 -.334E+01 0.395E+01 0.671E-04 -.134E-04 -.973E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.360E-04 -.693E-05 -.112E-04
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0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.390E-04 -.128E-04 -.159E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 -.132E-04 0.729E-05 -.256E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.825E-05 0.754E-06 0.402E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.305E-04 -.163E-04 -.167E-04
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.989E+02 0.458E+01 -.402E+01 0.566E+01 0.826E-05 0.221E-05 -.375E-04
0.112E+03 0.307E+00 -.449E+02 -.119E+03 -.218E+01 0.483E+02 0.737E+01 0.187E+01 -.337E+01 -.148E-04 -.641E-05 0.369E-04
-.141E+02 -.342E+02 0.481E+02 0.152E+02 0.351E+02 -.510E+02 -.102E+01 -.865E+00 0.287E+01 0.157E-03 -.233E-04 0.732E-04
0.636E+01 -.625E+02 -.270E+02 -.643E+01 0.649E+02 0.289E+02 0.607E-01 -.245E+01 -.190E+01 0.138E-03 -.293E-04 -.527E-04
-.169E+02 0.409E+02 -.861E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.901E-04 0.193E-03 -.924E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.727E+00 0.299E+01 0.192E-04 0.154E-03 0.164E-03
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.216E+00 0.195E+01 0.205E+01 0.125E+01 0.707E-04 -.142E-05 -.943E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.920E-04 0.499E-04 -.126E-03
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.226E-03 0.126E-03 -.707E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.421E+01 -.474E+01 0.175E-03 0.212E-03 0.130E-03
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.216E+01 0.494E+01 -.435E-03 -.165E-03 0.361E-03
-.569E+01 -.537E+02 -.598E+02 0.685E+01 0.569E+02 0.661E+02 -.116E+01 -.319E+01 -.632E+01 -.142E-03 -.249E-03 -.521E-03
-.194E+02 -.999E+01 -.855E+02 0.188E+02 0.101E+02 0.908E+02 0.549E+00 -.103E+00 -.523E+01 -.367E-04 0.147E-04 0.247E-05
-.926E+02 0.164E+02 -.781E+01 0.975E+02 -.182E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.331E-04 0.910E-05 -.946E-05
-.349E+02 -.622E+02 0.740E+02 0.378E+02 0.690E+02 -.769E+02 -.296E+01 -.688E+01 0.288E+01 -.738E-04 -.641E-04 -.640E-05
0.162E+02 -.332E+01 -.800E+02 -.163E+02 0.232E+01 0.853E+02 0.264E-01 0.999E+00 -.529E+01 -.727E-04 0.464E-04 -.432E-04
0.465E+02 0.254E+02 0.763E+01 -.498E+02 -.290E+02 -.996E+01 0.326E+01 0.364E+01 0.233E+01 -.142E-03 0.638E-04 -.848E-04
0.424E+02 -.632E+02 -.927E+01 -.446E+02 0.680E+02 0.849E+01 0.214E+01 -.482E+01 0.779E+00 -.814E-04 -.474E-04 -.392E-04
0.115E+02 -.816E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.258E-04 -.362E-04 0.135E-04
0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.230E+00 -.554E+00 -.532E+01 -.269E-04 -.252E-04 0.447E-04
0.626E+02 -.139E+02 -.373E+00 -.673E+02 0.116E+02 -.727E+00 0.473E+01 0.232E+01 0.110E+01 -.456E-04 -.456E-04 0.593E-05
-.349E+02 -.886E+02 0.866E+02 0.369E+02 0.949E+02 -.916E+02 -.204E+01 -.627E+01 0.504E+01 -.235E-04 -.288E-04 -.338E-04
-.367E+02 -.901E+02 -.711E+02 0.371E+02 0.962E+02 0.768E+02 -.347E+00 -.605E+01 -.569E+01 -.250E-04 -.163E-04 0.330E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.725E+00 0.157E+00 0.298E+01 0.403E-04 0.794E-04 -.395E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.688E-04 0.285E-04 -.836E-05
0.384E+02 0.423E+02 -.576E+00 -.410E+02 -.437E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 -.152E-03 0.452E-04 0.350E-05
0.819E+01 0.483E+00 0.514E+02 -.873E+01 0.130E+01 -.539E+02 0.537E+00 -.179E+01 0.249E+01 -.116E-03 0.127E-03 -.361E-04
0.395E+02 -.360E+01 -.263E+02 -.418E+02 0.561E+01 0.265E+02 0.231E+01 -.201E+01 -.197E+00 -.116E-03 0.873E-04 -.207E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.250E+02 0.110E+01 0.286E+01 -.393E+00 -.653E-04 -.224E-04 0.445E-05
-.273E+02 -.581E+02 -.546E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.167E+01 0.253E-04 0.179E-03 0.456E-04
-.748E+02 0.570E+02 -.444E+02 0.805E+02 -.611E+02 0.459E+02 -.566E+01 0.414E+01 -.147E+01 0.125E-03 -.477E-04 0.339E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.693E+02 -.514E+01 -.153E+01 0.477E+01 0.286E-03 0.104E-03 -.231E-03
-.344E+02 0.828E+02 -.332E+02 0.364E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.111E-03 -.264E-03 0.229E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.584E+02 -.319E+02 0.213E-12 -.497E-12 0.455E-12 -.393E+02 0.584E+02 0.319E+02 0.763E-03 0.429E-02 -.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07484 10.58391 4.58516 0.005297 -0.001157 -0.015328
7.63430 7.98067 3.85220 0.007827 -0.011303 0.002703
3.72823 9.15959 3.10385 0.000924 -0.011768 -0.001114
19.73043 12.73255 7.60511 -0.004602 0.016392 0.012259
16.83238 11.57860 7.62273 0.002097 0.002535 -0.012362
18.23239 15.47511 7.60334 -0.004820 -0.017367 0.001826
7.69256 9.84391 3.95758 0.020662 0.012987 0.002856
4.67433 10.75350 3.36973 -0.003703 0.004782 0.011309
10.43720 10.82866 5.09790 0.001862 -0.028097 0.011550
13.11304 9.53850 5.11051 -0.003963 0.005795 -0.000902
10.86831 8.48544 6.96461 -0.002882 0.015532 -0.003390
18.54550 11.45659 6.88658 0.005397 -0.023777 0.007107
19.66025 14.46572 6.93230 -0.038144 -0.011884 -0.005566
19.45534 8.40392 6.83254 0.004415 -0.007642 0.000929
17.50774 6.37558 5.77677 0.017899 0.008983 -0.010550
17.35542 7.29361 8.70067 -0.007055 -0.002774 0.029265
8.07159 10.50762 2.49094 0.000850 -0.015660 0.008514
8.89307 10.24875 5.02208 -0.013429 -0.009298 -0.017029
5.40950 11.26935 1.95565 0.005432 -0.006878 -0.000746
3.61410 11.97662 3.77386 0.016836 -0.002595 -0.000780
18.47816 11.62116 5.24182 0.007641 0.013515 -0.004441
19.13731 9.96070 7.25113 -0.001214 0.028218 0.002908
19.53161 14.25038 5.27527 0.018696 0.000306 -0.002457
21.08718 15.29310 7.16746 0.022648 0.015394 -0.004182
11.47997 9.56999 5.72280 -0.006458 0.004549 0.005691
9.99430 9.24205 8.24593 -0.010133 -0.012791 -0.013363
13.77216 11.13294 5.20291 -0.010924 0.000865 0.039353
18.09476 7.35980 7.10451 0.010410 0.003296 -0.019656
18.41094 7.66883 10.00613 -0.001763 -0.015191 -0.006765
18.55960 5.12169 5.21746 -0.004466 0.020490 -0.015483
5.72700 10.01150 5.46201 -0.005524 -0.003591 0.005241
6.31035 11.60026 4.94760 0.003301 0.008611 -0.001582
7.30520 10.90829 2.02967 -0.007025 0.006551 -0.009828
7.47977 7.52097 4.83990 -0.001777 -0.004035 0.000432
8.58605 7.59995 3.45065 -0.006539 0.000636 0.004302
6.83125 7.63834 3.18201 -0.006190 -0.000728 -0.002592
2.93268 9.28297 2.35302 -0.001302 0.003152 -0.000509
3.26224 8.80423 4.03662 -0.000232 0.005417 -0.002548
4.40061 8.36325 2.74950 -0.007452 0.004290 0.002633
4.85497 11.73189 1.30785 -0.006451 0.005525 -0.005350
2.76276 11.72946 4.16478 -0.009545 -0.007355 0.006709
10.92863 11.22728 3.75051 0.006901 0.008667 -0.013246
10.40308 12.00450 6.01403 -0.000156 0.010765 0.006575
13.83260 8.49057 5.89898 0.003436 -0.011133 0.002537
13.17573 9.19245 3.65874 0.000192 -0.003590 -0.002725
9.92350 7.50263 6.36098 0.001469 -0.001036 -0.002765
12.05189 7.80090 7.55439 0.005758 -0.004509 -0.000417
9.04558 9.57166 8.08206 0.002357 -0.004401 -0.002320
10.47421 9.84968 8.90596 0.002415 0.008447 0.006240
14.45738 11.43190 4.51341 0.021731 0.006539 -0.021192
13.94731 11.57652 6.10219 0.000845 -0.006984 -0.013007
19.60666 12.76358 8.70167 0.003387 0.001015 -0.009432
20.75226 12.35713 7.41864 0.009019 0.002106 -0.003580
18.84674 12.46899 4.91439 -0.005452 -0.012193 0.003046
16.83731 11.37960 8.70436 -0.007270 -0.000379 0.019203
16.17017 10.83996 7.14564 -0.002468 -0.002926 0.003875
16.39970 12.57781 7.45979 -0.005445 -0.000381 0.002079
18.20968 16.48327 7.16248 -0.001170 0.012023 -0.003744
18.29402 15.58510 8.69754 0.000114 0.003287 -0.001530
17.27022 14.99135 7.37533 0.008861 0.007764 0.003628
19.77178 14.99855 4.70604 0.003011 -0.001376 -0.001166
21.09871 15.99364 7.83671 -0.000757 0.008793 0.006709
19.80146 8.30226 5.38115 -0.001425 0.000289 0.004975
20.63086 7.99568 7.65448 0.000326 -0.001129 0.002084
16.25540 5.73557 6.26937 -0.011869 -0.001061 0.003816
17.26353 7.23275 4.58254 -0.000361 -0.002870 0.005700
16.23908 8.28137 8.79440 -0.001671 -0.007916 0.001081
16.83890 5.90489 8.87706 0.005248 -0.000144 -0.002484
18.60865 8.64069 10.22991 -0.000675 0.004163 -0.002300
19.22193 7.08668 10.20241 -0.008709 0.009341 -0.000253
19.29808 5.34297 4.55314 -0.014140 -0.001515 0.005030
18.84589 4.36622 5.83567 -0.000104 -0.013588 0.004519
-----------------------------------------------------------------------------------
total drift: -0.001588 -0.009741 -0.005584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135522400 eV
energy without entropy= -383.5635495309 energy(sigma->0) = -383.53021800
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 730.447
User time (sec): 652.525
System time (sec): 77.922
Elapsed time (sec): 731.997
Maximum memory used (kb): 1308040.
Average memory used (kb): N/A
Minor page faults: 395099
Major page faults: 0
Voluntary context switches: 13428