./iterations/neb0_image03_iter15_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 2024.09.29 01:22:55
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207673180 0.528236750 0.314026100
0.259635080 0.398083700 0.265195420
0.129439000 0.457017000 0.215282550
0.652522210 0.637587910 0.498649900
0.556028000 0.579908270 0.500029320
0.602586840 0.774691650 0.498523080
0.261600360 0.491255600 0.272249180
0.160990630 0.536721090 0.233011230
0.353093630 0.540473810 0.348332120
0.442183840 0.475921960 0.348906700
0.367437300 0.423343490 0.472684110
0.613064280 0.573770780 0.450753200
0.650174690 0.724235940 0.453797550
0.643322730 0.421141440 0.447138880
0.578451050 0.319680140 0.376723280
0.573290570 0.365615100 0.571591320
0.274184410 0.524325210 0.174422720
0.301617300 0.511514160 0.343130240
0.185508390 0.562542830 0.138751370
0.125661020 0.597869400 0.259988690
0.610672920 0.582049460 0.341063270
0.632773460 0.499036860 0.475031650
0.645924010 0.713461180 0.343297950
0.697771980 0.765602420 0.469467600
0.387821070 0.477548340 0.389919860
0.338302990 0.461132500 0.558106590
0.464073400 0.555651270 0.354984010
0.598014060 0.368956740 0.465346720
0.608542550 0.384392260 0.658678010
0.613451710 0.257038280 0.339404930
0.196073610 0.499622160 0.372498790
0.215528020 0.579066640 0.338186040
0.248679350 0.544473280 0.143645340
0.254486270 0.375080980 0.331019210
0.291353700 0.379038650 0.238441660
0.232868600 0.380967930 0.220505610
0.102925800 0.463217250 0.165226630
0.113901870 0.439272550 0.277472860
0.151849900 0.417211670 0.191671240
0.166994010 0.585647000 0.095576780
0.097266440 0.585512780 0.286027070
0.369458970 0.560430970 0.258456880
0.351937580 0.599293930 0.409330700
0.466261760 0.423614020 0.401601670
0.444353700 0.458624550 0.252233610
0.335959820 0.374183130 0.432424360
0.406902890 0.389083260 0.511978450
0.306687770 0.477633830 0.547166500
0.354298360 0.491549100 0.602095920
0.487079320 0.570626310 0.309291930
0.469917020 0.577876350 0.414851730
0.648389630 0.639126220 0.571730570
0.686585550 0.618833270 0.486191770
0.623048860 0.624384900 0.319253040
0.556111530 0.569980610 0.572136020
0.534075710 0.542882470 0.468179560
0.541532210 0.629826720 0.489004660
0.601814700 0.825115610 0.469112540
0.604625230 0.780217530 0.571470290
0.570510340 0.750539960 0.483326160
0.653887270 0.750880920 0.305331770
0.698118100 0.800645170 0.514074590
0.654873600 0.416080410 0.350384340
0.682528660 0.400762120 0.501941760
0.536668570 0.287747400 0.409593410
0.570271470 0.362592060 0.297152660
0.536131670 0.415009430 0.578001460
0.556143510 0.296176440 0.583473250
0.615117170 0.433008190 0.673631520
0.635577820 0.355291400 0.671829560
0.638069380 0.268104020 0.295167440
0.622999430 0.219266180 0.380631210
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)
0.20767318 0.52823675 0.31402610
0.25963508 0.39808370 0.26519542
0.12943900 0.45701700 0.21528255
0.65252221 0.63758791 0.49864990
0.55602800 0.57990827 0.50002932
0.60258684 0.77469165 0.49852308
0.26160036 0.49125560 0.27224918
0.16099063 0.53672109 0.23301123
0.35309363 0.54047381 0.34833212
0.44218384 0.47592196 0.34890670
0.36743730 0.42334349 0.47268411
0.61306428 0.57377078 0.45075320
0.65017469 0.72423594 0.45379755
0.64332273 0.42114144 0.44713888
0.57845105 0.31968014 0.37672328
0.57329057 0.36561510 0.57159132
0.27418441 0.52432521 0.17442272
0.30161730 0.51151416 0.34313024
0.18550839 0.56254283 0.13875137
0.12566102 0.59786940 0.25998869
0.61067292 0.58204946 0.34106327
0.63277346 0.49903686 0.47503165
0.64592401 0.71346118 0.34329795
0.69777198 0.76560242 0.46946760
0.38782107 0.47754834 0.38991986
0.33830299 0.46113250 0.55810659
0.46407340 0.55565127 0.35498401
0.59801406 0.36895674 0.46534672
0.60854255 0.38439226 0.65867801
0.61345171 0.25703828 0.33940493
0.19607361 0.49962216 0.37249879
0.21552802 0.57906664 0.33818604
0.24867935 0.54447328 0.14364534
0.25448627 0.37508098 0.33101921
0.29135370 0.37903865 0.23844166
0.23286860 0.38096793 0.22050561
0.10292580 0.46321725 0.16522663
0.11390187 0.43927255 0.27747286
0.15184990 0.41721167 0.19167124
0.16699401 0.58564700 0.09557678
0.09726644 0.58551278 0.28602707
0.36945897 0.56043097 0.25845688
0.35193758 0.59929393 0.40933070
0.46626176 0.42361402 0.40160167
0.44435370 0.45862455 0.25223361
0.33595982 0.37418313 0.43242436
0.40690289 0.38908326 0.51197845
0.30668777 0.47763383 0.54716650
0.35429836 0.49154910 0.60209592
0.48707932 0.57062631 0.30929193
0.46991702 0.57787635 0.41485173
0.64838963 0.63912622 0.57173057
0.68658555 0.61883327 0.48619177
0.62304886 0.62438490 0.31925304
0.55611153 0.56998061 0.57213602
0.53407571 0.54288247 0.46817956
0.54153221 0.62982672 0.48900466
0.60181470 0.82511561 0.46911254
0.60462523 0.78021753 0.57147029
0.57051034 0.75053996 0.48332616
0.65388727 0.75088092 0.30533177
0.69811810 0.80064517 0.51407459
0.65487360 0.41608041 0.35038434
0.68252866 0.40076212 0.50194176
0.53666857 0.28774740 0.40959341
0.57027147 0.36259206 0.29715266
0.53613167 0.41500943 0.57800146
0.55614351 0.29617644 0.58347325
0.61511717 0.43300819 0.67363152
0.63557782 0.35529140 0.67182956
0.63806938 0.26810402 0.29516744
0.62299943 0.21926618 0.38063121
position of ions in cartesian coordinates (Angst):
6.23019540 10.56473500 4.71039150
7.78905240 7.96167400 3.97793130
3.88317000 9.14034000 3.22923825
19.57566630 12.75175820 7.47974850
16.68084000 11.59816540 7.50043980
18.07760520 15.49383300 7.47784620
7.84801080 9.82511200 4.08373770
4.82971890 10.73442180 3.49516845
10.59280890 10.80947620 5.22498180
13.26551520 9.51843920 5.23360050
11.02311900 8.46686980 7.09026165
18.39192840 11.47541560 6.76129800
19.50524070 14.48471880 6.80696325
19.29968190 8.42282880 6.70708320
17.35353150 6.39360280 5.65084920
17.19871710 7.31230200 8.57386980
8.22553230 10.48650420 2.61634080
9.04851900 10.23028320 5.14695360
5.56525170 11.25085660 2.08127055
3.76983060 11.95738800 3.89983035
18.32018760 11.64098920 5.11594905
18.98320380 9.98073720 7.12547475
19.37772030 14.26922360 5.14946925
20.93315940 15.31204840 7.04201400
11.63463210 9.55096680 5.84879790
10.14908970 9.22265000 8.37159885
13.92220200 11.11302540 5.32476015
17.94042180 7.37913480 6.98020080
18.25627650 7.68784520 9.88017015
18.40355130 5.14076560 5.09107395
5.88220830 9.99244320 5.58748185
6.46584060 11.58133280 5.07279060
7.46038050 10.88946560 2.15468010
7.63458810 7.50161960 4.96528815
8.74061100 7.58077300 3.57662490
6.98605800 7.61935860 3.30758415
3.08777400 9.26434500 2.47839945
3.41705610 8.78545100 4.16209290
4.55549700 8.34423340 2.87506860
5.00982030 11.71294000 1.43365170
2.91799320 11.71025560 4.29040605
11.08376910 11.20861940 3.87685320
10.55812740 11.98587860 6.13996050
13.98785280 8.47228040 6.02402505
13.33061100 9.17249100 3.78350415
10.07879460 7.48366260 6.48636540
12.20708670 7.78166520 7.67967675
9.20063310 9.55267660 8.20749750
10.62895080 9.83098200 9.03143880
14.61237960 11.41252620 4.63937895
14.09751060 11.55752700 6.22277595
19.45168890 12.78252440 8.57595855
20.59756650 12.37666540 7.29287655
18.69146580 12.48769800 4.78879560
16.68334590 11.39961220 8.58204030
16.02227130 10.85764940 7.02269340
16.24596630 12.59653440 7.33506990
18.05444100 16.50231220 7.03668810
18.13875690 15.60435060 8.57205435
17.11531020 15.01079920 7.24989240
19.61661810 15.01761840 4.57997655
20.94354300 16.01290340 7.71111885
19.64620800 8.32160820 5.25576510
20.47585980 8.01524240 7.52912640
16.10005710 5.75494800 6.14390115
17.10814410 7.25184120 4.45728990
16.08395010 8.30018860 8.67002190
16.68430530 5.92352880 8.75209875
18.45351510 8.66016380 10.10447280
19.06733460 7.10582800 10.07744340
19.14208140 5.36208040 4.42751160
18.68998290 4.38532360 5.70946815
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2385
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) : 0.1448868E+04 (-0.4419537E+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 = 14194.43905503
-Hartree energ DENC = -19712.61162167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85295988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00198171
eigenvalues EBANDS = -1102.66472590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.86760124 eV
energy without entropy = 1448.86561953 energy(sigma->0) = 1448.86694067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224114E+04 (-0.1148313E+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 = 14194.43905503
-Hartree energ DENC = -19712.61162167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85295988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03528558
eigenvalues EBANDS = -2326.81199856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.75363245 eV
energy without entropy = 224.71834687 energy(sigma->0) = 224.74187059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872153E+03 (-0.5835836E+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 = 14194.43905503
-Hartree energ DENC = -19712.61162167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85295988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02612185
eigenvalues EBANDS = -2914.01809301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.46162573 eV
energy without entropy = -362.48774758 energy(sigma->0) = -362.47033301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7092798E+02 (-0.7069672E+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 = 14194.43905503
-Hartree energ DENC = -19712.61162167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85295988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930130
eigenvalues EBANDS = -2984.95925110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38960436 eV
energy without entropy = -433.42890566 energy(sigma->0) = -433.40270480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590705E+01 (-0.1587990E+01)
number of electron 183.9999990 magnetization
augmentation part 8.2855977 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -19712.61162167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85295988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03952068
eigenvalues EBANDS = -2986.55017502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98030891 eV
energy without entropy = -435.01982959 energy(sigma->0) = -434.99348247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593074E+02 (-0.1479348E+02)
number of electron 183.9999995 magnetization
augmentation part 6.3927452 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20141.19362173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15124563
PAW double counting = 10122.58382210 -9977.09191255
entropy T*S EENTRO = 0.05055141
eigenvalues EBANDS = -2532.23041177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04956629 eV
energy without entropy = -389.10011770 energy(sigma->0) = -389.06641676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447571E+01 (-0.1359057E+01)
number of electron 183.9999995 magnetization
augmentation part 6.0997501 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20284.23291600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36286845
PAW double counting = 15018.58193983 -14873.81249560
entropy T*S EENTRO = 0.03013032
eigenvalues EBANDS = -2393.21228276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60199513 eV
energy without entropy = -385.63212545 energy(sigma->0) = -385.61203857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476201E+01 (-0.1967598E+00)
number of electron 183.9999994 magnetization
augmentation part 6.1956221 magnetization
Broyden mixing:
rms(total) = 0.42927E+00 rms(broyden)= 0.42921E+00
rms(prec ) = 0.44843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2743 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20357.22230094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33342489
PAW double counting = 17236.58382728 -17092.02332540
entropy T*S EENTRO = 0.04919435
eigenvalues EBANDS = -2322.52737478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12579398 eV
energy without entropy = -384.17498833 energy(sigma->0) = -384.14219209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5448654E+00 (-0.9309639E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1677694 magnetization
Broyden mixing:
rms(total) = 0.12223E+00 rms(broyden)= 0.12204E+00
rms(prec ) = 0.14218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.3210 1.0615 1.0615 0.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20440.38370121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53034641
PAW double counting = 18923.42694904 -18779.17410758
entropy T*S EENTRO = 0.03624567
eigenvalues EBANDS = -2242.69742157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58092861 eV
energy without entropy = -383.61717428 energy(sigma->0) = -383.59301050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5378003E-01 (-0.3742822E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1568318 magnetization
Broyden mixing:
rms(total) = 0.11895E+00 rms(broyden)= 0.11873E+00
rms(prec ) = 0.13681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
2.2826 1.2017 0.9389 0.9389 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20457.45101378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01602827
PAW double counting = 19004.50999721 -18860.23521021
entropy T*S EENTRO = 0.04535748
eigenvalues EBANDS = -2226.09306817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52714858 eV
energy without entropy = -383.57250605 energy(sigma->0) = -383.54226774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3422703E-01 (-0.2048156E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1573977 magnetization
Broyden mixing:
rms(total) = 0.80065E-01 rms(broyden)= 0.79815E-01
rms(prec ) = 0.96851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.2380 1.3940 1.0553 1.0553 0.8284 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20464.81000048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11241099
PAW double counting = 18984.94315209 -18840.63357166
entropy T*S EENTRO = 0.05431927
eigenvalues EBANDS = -2218.83999238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49292154 eV
energy without entropy = -383.54724082 energy(sigma->0) = -383.51102797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1980510E-01 (-0.6024747E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1572885 magnetization
Broyden mixing:
rms(total) = 0.84787E-01 rms(broyden)= 0.84569E-01
rms(prec ) = 0.98274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.1467 1.7481 1.0621 1.0621 0.6170 0.6170 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20479.29639766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36662606
PAW double counting = 18981.49211586 -18837.13163713
entropy T*S EENTRO = 0.05192393
eigenvalues EBANDS = -2204.63650813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47311644 eV
energy without entropy = -383.52504037 energy(sigma->0) = -383.49042442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1437871E-01 (-0.1709110E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1542417 magnetization
Broyden mixing:
rms(total) = 0.48433E-01 rms(broyden)= 0.48134E-01
rms(prec ) = 0.62138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.3380 2.3380 1.1168 1.1168 0.9183 0.5578 0.5578 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20487.26352304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51383878
PAW double counting = 18977.22149685 -18832.84235840
entropy T*S EENTRO = 0.05136542
eigenvalues EBANDS = -2196.82031798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45873773 eV
energy without entropy = -383.51010315 energy(sigma->0) = -383.47585954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1344521E-01 (-0.1730630E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1524295 magnetization
Broyden mixing:
rms(total) = 0.31021E-01 rms(broyden)= 0.30900E-01
rms(prec ) = 0.40844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.6759 2.6759 1.0973 1.0973 0.9921 0.9921 0.5361 0.5361 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20507.35991172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84767243
PAW double counting = 18967.90731135 -18823.48200393
entropy T*S EENTRO = 0.05005644
eigenvalues EBANDS = -2177.08917771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44529252 eV
energy without entropy = -383.49534896 energy(sigma->0) = -383.46197800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3287392E-03 (-0.1162904E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1490676 magnetization
Broyden mixing:
rms(total) = 0.14643E-01 rms(broyden)= 0.14598E-01
rms(prec ) = 0.22731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
3.2595 2.5239 1.2278 1.2278 0.9956 0.9503 0.9503 0.5303 0.5303 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20522.46834757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06508022
PAW double counting = 18953.65575557 -18809.20946543
entropy T*S EENTRO = 0.04961764
eigenvalues EBANDS = -2162.21836483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44496378 eV
energy without entropy = -383.49458142 energy(sigma->0) = -383.46150299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1011285E-01 (-0.5848011E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1492211 magnetization
Broyden mixing:
rms(total) = 0.16015E-01 rms(broyden)= 0.15991E-01
rms(prec ) = 0.20318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
3.5947 2.4895 1.3551 1.3551 1.0783 0.9598 0.9598 0.7480 0.5359 0.5359
0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20532.95391953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14328609
PAW double counting = 18926.23645680 -18781.77732142
entropy T*S EENTRO = 0.04991292
eigenvalues EBANDS = -2151.83425212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45507663 eV
energy without entropy = -383.50498955 energy(sigma->0) = -383.47171427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8418596E-02 (-0.2449373E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1488074 magnetization
Broyden mixing:
rms(total) = 0.10299E-01 rms(broyden)= 0.10264E-01
rms(prec ) = 0.13703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
4.0940 2.4565 1.9189 1.1346 1.1346 1.0294 1.0294 0.8406 0.5434 0.5434
0.3188 0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20539.14098528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18727841
PAW double counting = 18918.48210941 -18774.02071135
entropy T*S EENTRO = 0.04946550
eigenvalues EBANDS = -2145.70141255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46349523 eV
energy without entropy = -383.51296073 energy(sigma->0) = -383.47998373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7562793E-02 (-0.1633957E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1489027 magnetization
Broyden mixing:
rms(total) = 0.72312E-02 rms(broyden)= 0.72068E-02
rms(prec ) = 0.94788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
4.8389 2.5606 2.1509 1.2091 1.2091 1.2161 0.9449 0.9449 0.9113 0.5395
0.5395 0.3188 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20544.12236772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21620308
PAW double counting = 18915.57024800 -18771.10760377
entropy T*S EENTRO = 0.05015883
eigenvalues EBANDS = -2140.75845707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47105802 eV
energy without entropy = -383.52121685 energy(sigma->0) = -383.48777763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7997619E-02 (-0.8774729E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1484963 magnetization
Broyden mixing:
rms(total) = 0.41825E-02 rms(broyden)= 0.41792E-02
rms(prec ) = 0.56936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
5.9185 2.7363 2.4298 1.3336 1.2314 1.2314 0.9982 0.9982 0.8670 0.8670
0.5405 0.5405 0.3188 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20547.72298540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22658642
PAW double counting = 18914.93821883 -18770.47467103
entropy T*S EENTRO = 0.04990169
eigenvalues EBANDS = -2137.17686679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47905564 eV
energy without entropy = -383.52895733 energy(sigma->0) = -383.49568954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7635332E-02 (-0.5175478E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1481978 magnetization
Broyden mixing:
rms(total) = 0.28592E-02 rms(broyden)= 0.28483E-02
rms(prec ) = 0.37196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
6.3864 3.0995 2.4346 1.5145 1.3247 1.3247 0.9618 0.9618 1.0241 1.0241
0.7835 0.5411 0.5411 0.3188 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20549.95924489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22859591
PAW double counting = 18918.87836590 -18774.41523897
entropy T*S EENTRO = 0.04993774
eigenvalues EBANDS = -2134.94986729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48669097 eV
energy without entropy = -383.53662872 energy(sigma->0) = -383.50333689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6456777E-02 (-0.4073453E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1480348 magnetization
Broyden mixing:
rms(total) = 0.33437E-02 rms(broyden)= 0.33395E-02
rms(prec ) = 0.38115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
7.1120 3.4501 2.3988 2.1421 1.2227 1.2227 1.0474 1.0474 0.9983 0.9983
0.8535 0.8535 0.5406 0.5406 0.3188 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20550.82815187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22065166
PAW double counting = 18924.30780726 -18779.84482964
entropy T*S EENTRO = 0.04997595
eigenvalues EBANDS = -2134.07936174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49314775 eV
energy without entropy = -383.54312371 energy(sigma->0) = -383.50980640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2989708E-02 (-0.1345447E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1481297 magnetization
Broyden mixing:
rms(total) = 0.11607E-02 rms(broyden)= 0.11523E-02
rms(prec ) = 0.14823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
7.6514 3.9313 2.4641 2.4641 1.2858 1.2858 0.9837 0.9837 1.0134 1.0134
0.9730 0.9422 0.9422 0.5406 0.5406 0.3188 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.23860402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21526785
PAW double counting = 18925.92513354 -18781.46121382
entropy T*S EENTRO = 0.04992534
eigenvalues EBANDS = -2133.66740699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49613746 eV
energy without entropy = -383.54606280 energy(sigma->0) = -383.51277924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1741031E-02 (-0.9843830E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1481879 magnetization
Broyden mixing:
rms(total) = 0.13775E-02 rms(broyden)= 0.13727E-02
rms(prec ) = 0.15568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
7.7312 4.0195 2.4800 2.4800 1.2770 1.2770 1.0183 1.0183 1.1837 0.9675
0.9675 1.0457 0.7970 0.7970 0.5406 0.5406 0.3188 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.35724864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21094552
PAW double counting = 18925.85711578 -18781.39271301
entropy T*S EENTRO = 0.04993333
eigenvalues EBANDS = -2133.54667209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49787849 eV
energy without entropy = -383.54781182 energy(sigma->0) = -383.51452293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4666380E-03 (-0.8864640E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1481255 magnetization
Broyden mixing:
rms(total) = 0.56803E-03 rms(broyden)= 0.56616E-03
rms(prec ) = 0.73721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6741
8.1148 4.5532 2.6033 2.6033 1.8907 1.0839 1.0839 0.9891 0.9891 1.1275
1.1275 1.0292 1.0292 0.8678 0.8678 0.5406 0.5406 0.3188 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.39758073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21098224
PAW double counting = 18925.38694795 -18780.92277523
entropy T*S EENTRO = 0.04993832
eigenvalues EBANDS = -2133.50661831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49834513 eV
energy without entropy = -383.54828345 energy(sigma->0) = -383.51499124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7174007E-03 (-0.3817570E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1480757 magnetization
Broyden mixing:
rms(total) = 0.37232E-03 rms(broyden)= 0.37136E-03
rms(prec ) = 0.46575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
8.1997 5.0128 2.6682 2.6682 1.8238 1.3754 1.0518 1.0518 0.9981 0.9981
1.1435 1.0757 1.0757 0.8523 0.8523 0.7782 0.5406 0.5406 0.3188 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.45559285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21000912
PAW double counting = 18924.80004821 -18780.33608764
entropy T*S EENTRO = 0.04993028
eigenvalues EBANDS = -2133.44813028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49906253 eV
energy without entropy = -383.54899281 energy(sigma->0) = -383.51570596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1864606E-03 (-0.3618105E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1480593 magnetization
Broyden mixing:
rms(total) = 0.28079E-03 rms(broyden)= 0.28067E-03
rms(prec ) = 0.35305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7412
8.3809 5.4138 3.0716 2.6180 2.0671 2.0671 1.1477 1.1477 0.9813 0.9813
1.1094 1.1094 1.0499 0.9590 0.9590 0.8338 0.8214 0.5406 0.5406 0.3188
0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.47221288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20995736
PAW double counting = 18924.84321735 -18780.37933229
entropy T*S EENTRO = 0.04992898
eigenvalues EBANDS = -2133.43156814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49924899 eV
energy without entropy = -383.54917797 energy(sigma->0) = -383.51589198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2152335E-03 (-0.9559763E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1480902 magnetization
Broyden mixing:
rms(total) = 0.26558E-03 rms(broyden)= 0.26525E-03
rms(prec ) = 0.29612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
8.5472 5.8052 3.2741 2.4853 2.4853 1.5133 1.5133 1.0774 1.0774 0.9736
0.9736 1.0997 1.0997 0.9025 0.9025 0.9818 0.8594 0.8594 0.5406 0.5406
0.3188 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.49974723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20984924
PAW double counting = 18924.48677495 -18780.02288543
entropy T*S EENTRO = 0.04992992
eigenvalues EBANDS = -2133.40414631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49946422 eV
energy without entropy = -383.54939415 energy(sigma->0) = -383.51610753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3708424E-04 (-0.2187821E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1480899 magnetization
Broyden mixing:
rms(total) = 0.21089E-03 rms(broyden)= 0.21070E-03
rms(prec ) = 0.23186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
8.5206 5.9051 3.4410 2.5096 2.5096 1.5317 1.5317 1.1105 1.1105 0.9015
0.9015 0.9836 0.9836 1.0708 1.0708 1.0567 0.3188 0.5406 0.5406 0.8682
0.8682 0.4473 0.7385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.50944813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20996396
PAW double counting = 18924.57930634 -18780.11548709
entropy T*S EENTRO = 0.04993141
eigenvalues EBANDS = -2133.39452843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49950131 eV
energy without entropy = -383.54943272 energy(sigma->0) = -383.51614511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2261052E-04 (-0.1151851E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1480867 magnetization
Broyden mixing:
rms(total) = 0.13676E-03 rms(broyden)= 0.13671E-03
rms(prec ) = 0.15794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
8.5763 6.1322 3.5322 2.4821 2.4821 1.3129 1.3129 1.4049 1.3387 1.3387
1.0491 1.0491 1.0029 1.0029 1.0435 1.0435 0.3188 0.5406 0.5406 0.8991
0.8991 0.8362 0.8362 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.51442245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21000941
PAW double counting = 18924.53009679 -18780.06628036
entropy T*S EENTRO = 0.04993232
eigenvalues EBANDS = -2133.38962026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49952392 eV
energy without entropy = -383.54945624 energy(sigma->0) = -383.51616803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2416398E-04 (-0.1279390E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1480604 magnetization
Broyden mixing:
rms(total) = 0.16653E-03 rms(broyden)= 0.16625E-03
rms(prec ) = 0.17977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
8.6783 6.3658 3.9098 2.6141 2.4119 1.8021 1.8021 1.1033 1.1033 1.2736
1.1874 1.1874 0.9954 0.9954 1.0024 1.0024 0.3188 0.5406 0.5406 0.9144
0.9144 0.8275 0.8275 0.8400 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.52259402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21004927
PAW double counting = 18924.55349973 -18780.08967234
entropy T*S EENTRO = 0.04993299
eigenvalues EBANDS = -2133.38152434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49954808 eV
energy without entropy = -383.54948108 energy(sigma->0) = -383.51619241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1723715E-04 (-0.5844426E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1480640 magnetization
Broyden mixing:
rms(total) = 0.13465E-03 rms(broyden)= 0.13462E-03
rms(prec ) = 0.14307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7731
8.7941 6.7121 4.4392 2.8288 2.5128 2.2383 1.2048 1.2048 1.3236 1.3236
1.0273 1.0273 1.2568 0.9903 0.9903 0.3188 0.5406 0.5406 0.4473 0.9540
0.9540 1.0158 1.0158 0.8166 0.8166 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.52786748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20998760
PAW double counting = 18924.55884779 -18780.09496509
entropy T*S EENTRO = 0.04993232
eigenvalues EBANDS = -2133.37626108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49956532 eV
energy without entropy = -383.54949764 energy(sigma->0) = -383.51620943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7946153E-05 (-0.4604084E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1480640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.43905503
-Hartree energ DENC = -20551.52950367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20994001
PAW double counting = 18924.59858633 -18780.13468066
entropy T*S EENTRO = 0.04993112
eigenvalues EBANDS = -2133.37460702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49957327 eV
energy without entropy = -383.54950438 energy(sigma->0) = -383.51621697
--------------------------------------------------------------------------------------------------------
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 -57.5857 2 -57.4224 3 -57.9688 4 -57.6534 5 -57.5696
6 -58.0281 7 -93.0672 8 -93.5240 9 -93.0512 10 -92.7866
11 -92.7731 12 -93.1827 13 -93.5809 14 -93.1342 15 -92.8257
16 -92.7909 17 -79.3673 18 -79.7113 19 -80.4343 20 -80.2457
21 -79.5152 22 -79.8124 23 -80.5035 24 -80.3018 25 -71.9778
26 -72.2233 27 -72.2474 28 -71.9387 29 -72.1546 30 -72.3277
31 -41.7033 32 -41.6083 33 -43.4112 34 -41.2201 35 -41.1746
36 -41.2807 37 -41.7663 38 -41.8006 39 -41.7350 40 -44.7566
41 -44.6885 42 -39.7557 43 -39.7379 44 -39.7014 45 -39.7709
46 -39.7217 47 -39.8010 48 -42.9180 49 -42.9344 50 -42.9114
51 -42.9688 52 -41.7720 53 -41.6853 54 -43.5466 55 -41.3903
56 -41.3299 57 -41.4750 58 -41.8215 59 -41.8517 60 -41.7996
61 -44.8265 62 -44.7443 63 -39.9158 64 -39.8364 65 -39.8485
66 -39.8279 67 -39.7404 68 -39.7988 69 -42.9047 70 -42.9086
71 -43.0366 72 -43.0545
E-fermi : -5.1838 XC(G=0): -1.0345 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0667 2.00000
2 -25.0091 2.00000
3 -24.5197 2.00000
4 -24.4513 2.00000
5 -24.1617 2.00000
6 -24.0614 2.00000
7 -23.6528 2.00000
8 -23.5292 2.00000
9 -20.5175 2.00000
10 -20.5131 2.00000
11 -20.3267 2.00000
12 -20.3217 2.00000
13 -19.5516 2.00000
14 -19.5396 2.00000
15 -17.3015 2.00000
16 -17.2294 2.00000
17 -16.8121 2.00000
18 -16.7012 2.00000
19 -16.4081 2.00000
20 -16.2764 2.00000
21 -13.7170 2.00000
22 -13.5940 2.00000
23 -13.3739 2.00000
24 -13.2312 2.00000
25 -12.8105 2.00000
26 -12.7628 2.00000
27 -12.5674 2.00000
28 -12.5129 2.00000
29 -12.2678 2.00000
30 -12.1383 2.00000
31 -11.7057 2.00000
32 -11.6253 2.00000
33 -11.4449 2.00000
34 -11.3503 2.00000
35 -11.3049 2.00000
36 -11.3014 2.00000
37 -10.5633 2.00000
38 -10.5175 2.00000
39 -10.2491 2.00000
40 -10.1763 2.00000
41 -10.0146 2.00000
42 -9.9248 2.00000
43 -9.8575 2.00000
44 -9.7854 2.00000
45 -9.6592 2.00000
46 -9.6374 2.00000
47 -9.5536 2.00000
48 -9.5050 2.00000
49 -9.4533 2.00000
50 -9.3895 2.00000
51 -9.2810 2.00000
52 -9.1861 2.00000
53 -9.1583 2.00000
54 -9.1005 2.00000
55 -9.0809 2.00000
56 -8.9446 2.00000
57 -8.8075 2.00000
58 -8.7190 2.00000
59 -8.6431 2.00000
60 -8.6338 2.00000
61 -8.4763 2.00000
62 -8.4452 2.00000
63 -8.2255 2.00000
64 -8.1863 2.00000
65 -8.1069 2.00000
66 -8.0731 2.00000
67 -7.9279 2.00000
68 -7.9269 2.00000
69 -7.8631 2.00000
70 -7.7919 2.00000
71 -7.5337 2.00000
72 -7.4673 2.00000
73 -7.4353 2.00000
74 -7.3515 2.00000
75 -7.1975 2.00000
76 -7.1102 2.00000
77 -7.0705 2.00000
78 -7.0384 2.00000
79 -6.8796 2.00000
80 -6.8537 2.00000
81 -6.7726 2.00000
82 -6.7326 2.00000
83 -6.7112 2.00000
84 -6.5656 2.00000
85 -6.0988 2.00000
86 -6.0485 2.00000
87 -5.9533 2.00000
88 -5.8950 2.00001
89 -5.3928 2.05840
90 -5.3878 2.05419
91 -5.3444 1.98167
92 -5.3199 1.90574
93 -0.8346 -0.00000
94 -0.7648 -0.00000
95 -0.3726 -0.00000
96 -0.3239 -0.00000
97 -0.2007 -0.00000
98 -0.1084 -0.00000
99 -0.0520 -0.00000
100 -0.0274 -0.00000
101 0.1457 0.00000
102 0.2460 0.00000
103 0.2861 0.00000
104 0.3409 0.00000
105 0.3809 0.00000
106 0.4070 0.00000
107 0.5201 0.00000
108 0.5287 0.00000
109 0.5525 0.00000
110 0.6089 0.00000
111 0.6435 0.00000
112 0.6648 0.00000
113 0.6773 0.00000
114 0.7025 0.00000
115 0.7513 0.00000
116 0.7734 0.00000
117 0.8030 0.00000
118 0.8195 0.00000
119 0.8351 0.00000
120 0.8522 0.00000
121 0.9072 0.00000
122 0.9223 0.00000
123 0.9269 0.00000
124 1.0467 0.00000
125 1.0555 0.00000
126 1.0839 0.00000
127 1.0968 0.00000
128 1.1153 0.00000
129 1.1590 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 0.003
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.071 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -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 5023.37003 3841.22440 5329.83173 626.21886 -454.61465 1361.89614
Hartree 7007.55764 5973.18285 7570.79092 526.98723 -382.12301 1314.47152
E(xc) -723.83697 -724.10167 -723.90628 0.27776 -0.29715 -0.07823
Local -14022.57080-11803.41466-14867.85808 -1145.29430 815.05084 -2678.24611
n-local -65.30172 -62.95939 -64.65924 -0.03273 -0.29341 -1.37263
augment 10.96320 10.20273 10.07416 -0.36012 1.46462 -0.05207
Kinetic 2746.13951 2742.12059 2721.84826 -7.56383 20.75643 3.45517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9163593 -10.9823948 -11.1157841 0.2328565 -0.0563231 0.0737894
in kB -1.9433270 -1.9550827 -1.9788286 0.0414531 -0.0100266 0.0131360
external PRESSURE = -1.9590794 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
-----------------------------------------------------------------------------------------------
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0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 -.109E-03 0.448E-04 -.135E-04
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0.145E+02 -.408E+01 -.813E+02 -.145E+02 0.309E+01 0.866E+02 0.399E-01 0.100E+01 -.529E+01 0.208E-04 -.186E-04 0.367E-04
0.416E+02 0.249E+02 0.519E+01 -.448E+02 -.285E+02 -.753E+01 0.324E+01 0.367E+01 0.235E+01 0.355E-04 -.364E-04 0.132E-04
0.403E+02 -.652E+02 -.103E+02 -.425E+02 0.701E+02 0.950E+01 0.213E+01 -.481E+01 0.784E+00 0.134E-04 0.145E-04 0.147E-04
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.213E+01 0.303E-05 -.317E-04 0.188E-04
0.425E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.227E+00 -.558E+00 -.532E+01 0.156E-05 -.144E-04 0.268E-04
0.620E+02 -.147E+02 -.418E+00 -.668E+02 0.124E+02 -.685E+00 0.474E+01 0.232E+01 0.111E+01 0.142E-04 -.112E-04 0.164E-04
-.354E+02 -.889E+02 0.867E+02 0.374E+02 0.952E+02 -.918E+02 -.204E+01 -.628E+01 0.504E+01 0.175E-04 0.509E-05 -.482E-04
-.371E+02 -.903E+02 -.711E+02 0.375E+02 0.963E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.638E-05 -.438E-04 -.279E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.157E+00 0.298E+01 -.180E-04 -.186E-04 0.340E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.841E+00 -.170E+01 -.461E-04 -.159E-04 -.893E-05
0.374E+02 0.436E+02 -.230E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.983E+00 0.478E-04 0.223E-04 0.176E-04
0.705E+01 0.131E+01 0.522E+02 -.758E+01 0.469E+00 -.547E+02 0.539E+00 -.179E+01 0.249E+01 0.359E-04 -.848E-05 0.482E-04
0.374E+02 -.279E+01 -.277E+02 -.398E+02 0.480E+01 0.279E+02 0.231E+01 -.202E+01 -.201E+00 0.618E-04 -.200E-04 -.215E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.397E+00 0.488E-04 0.302E-04 -.494E-04
-.282E+02 -.579E+02 -.550E+02 0.295E+02 0.648E+02 0.567E+02 -.132E+01 -.686E+01 -.167E+01 0.155E-05 -.366E-04 -.469E-04
-.756E+02 0.572E+02 -.448E+02 0.813E+02 -.613E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 -.215E-04 0.231E-04 -.590E-04
-.702E+02 0.116E+02 0.648E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.478E+01 0.574E-05 0.390E-04 0.330E-04
-.350E+02 0.832E+02 -.331E+02 0.370E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.869E-06 0.504E-04 0.266E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.320E+02 -.142E-12 0.995E-13 0.995E-13 -.395E+02 0.588E+02 0.320E+02 0.114E-02 -.170E-02 0.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23020 10.56473 4.71039 0.007491 -0.001399 -0.002188
7.78905 7.96167 3.97793 -0.000994 -0.006943 0.004812
3.88317 9.14034 3.22924 0.000031 0.000251 -0.001448
19.57567 12.75176 7.47975 0.010115 0.012466 -0.000693
16.68084 11.59817 7.50044 0.013568 0.003477 0.010208
18.07761 15.49383 7.47785 -0.001688 0.000805 -0.001108
7.84801 9.82511 4.08374 0.003696 -0.004164 -0.007395
4.82972 10.73442 3.49517 0.000215 -0.001272 0.004900
10.59281 10.80948 5.22498 -0.008230 -0.008394 -0.005444
13.26552 9.51844 5.23360 0.004290 -0.007097 0.003246
11.02312 8.46687 7.09026 -0.002117 -0.003937 0.005498
18.39193 11.47542 6.76130 0.009518 -0.000206 0.005158
19.50524 14.48472 6.80696 -0.007493 -0.002068 -0.006515
19.29968 8.42283 6.70708 0.020808 0.006586 0.017210
17.35353 6.39360 5.65085 -0.010718 0.042567 0.014501
17.19872 7.31230 8.57387 0.036697 0.004726 0.088465
8.22553 10.48650 2.61634 -0.000816 -0.011432 -0.009477
9.04852 10.23028 5.14695 -0.001874 0.000413 -0.002207
5.56525 11.25086 2.08127 -0.000559 0.000702 -0.001432
3.76983 11.95739 3.89983 0.003468 -0.001122 0.003818
18.32019 11.64099 5.11595 -0.010742 0.007483 0.013197
18.98320 9.98074 7.12547 0.007432 0.003612 -0.005283
19.37772 14.26922 5.14947 0.013406 -0.000542 0.002087
20.93316 15.31205 7.04201 0.010428 0.005620 -0.000574
11.63463 9.55097 5.84880 -0.009928 -0.002728 0.006804
10.14909 9.22265 8.37160 -0.003379 0.001267 0.000321
13.92220 11.11303 5.32476 -0.012272 0.017366 -0.017887
17.94042 7.37913 6.98020 -0.006823 -0.020794 -0.062036
18.25628 7.68785 9.88017 -0.017466 -0.004195 -0.022381
18.40355 5.14077 5.09107 0.000974 -0.009504 -0.006880
5.88221 9.99244 5.58748 -0.002732 0.000780 0.001454
6.46584 11.58133 5.07279 0.000372 0.002835 -0.003200
7.46038 10.88947 2.15468 -0.001164 -0.000079 -0.002325
7.63459 7.50162 4.96529 -0.004867 -0.005868 0.006000
8.74061 7.58077 3.57662 -0.001966 -0.000222 0.000825
6.98606 7.61936 3.30758 -0.004715 0.002347 -0.001659
3.08777 9.26434 2.47840 -0.000818 0.002270 -0.001416
3.41706 8.78545 4.16209 -0.001810 0.004236 -0.002883
4.55550 8.34423 2.87507 -0.004264 -0.001653 -0.000602
5.00982 11.71294 1.43365 -0.002269 0.002519 -0.001214
2.91799 11.71026 4.29041 0.002413 -0.003771 0.000162
11.08377 11.20862 3.87685 0.006380 0.006743 -0.002741
10.55813 11.98588 6.13996 -0.000137 0.011306 0.012360
13.98785 8.47228 6.02403 -0.001523 -0.000582 -0.006409
13.33061 9.17249 3.78350 -0.007044 -0.016120 -0.023948
10.07879 7.48366 6.48637 0.001206 0.000381 -0.003049
12.20709 7.78167 7.67968 -0.000032 -0.000130 -0.003217
9.20063 9.55268 8.20750 -0.001853 -0.003678 -0.004198
10.62895 9.83098 9.03144 -0.002392 0.000642 -0.001692
14.61238 11.41253 4.63938 0.003440 -0.010410 -0.023039
14.09751 11.55753 6.22278 -0.034858 0.001161 -0.001082
19.45169 12.78252 8.57596 0.001801 -0.000565 -0.001517
20.59757 12.37667 7.29288 0.010515 0.005097 -0.001278
18.69147 12.48770 4.78880 -0.003674 -0.005036 0.000266
16.68335 11.39961 8.58204 0.010824 0.007933 0.023364
16.02227 10.85765 7.02269 0.021759 -0.015848 0.014628
16.24597 12.59653 7.33507 0.005705 -0.003148 0.007470
18.05444 16.50231 7.03669 0.001292 0.000987 0.000812
18.13876 15.60435 8.57205 0.001500 0.002628 -0.002648
17.11531 15.01080 7.24989 0.002822 0.002118 0.002144
19.61662 15.01762 4.57998 0.001793 -0.001366 -0.000198
20.94354 16.01290 7.71112 -0.000056 0.006642 0.004422
19.64621 8.32161 5.25577 -0.004119 0.001098 0.003989
20.47586 8.01524 7.52913 -0.003075 0.003111 -0.003002
16.10006 5.75495 6.14390 -0.002005 0.001076 0.002222
17.10814 7.25184 4.45729 0.001079 -0.003504 0.008912
16.08395 8.30019 8.67002 -0.011873 -0.000771 0.000205
16.68431 5.92353 8.75210 0.000016 -0.004688 -0.004505
18.45352 8.66016 10.10447 -0.005046 -0.014913 -0.007365
19.06733 7.10583 10.07744 -0.014465 0.012936 -0.004622
19.14208 5.36208 4.42751 -0.000525 0.002505 -0.008768
18.68998 4.38532 5.70947 -0.002671 -0.010541 0.000063
-----------------------------------------------------------------------------------
total drift: 0.025589 -0.042453 0.014718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4995732653 eV
energy without entropy= -383.5495043839 energy(sigma->0) = -383.51621697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
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 91.91
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 702.348
User time (sec): 625.413
System time (sec): 76.935
Elapsed time (sec): 704.826
Maximum memory used (kb): 1304540.
Average memory used (kb): N/A
Minor page faults: 385280
Major page faults: 0
Voluntary context switches: 12695