./iterations/neb0_image02_iter9_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
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 00:21:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.527 0.559- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.68
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.614 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.320- 14 1.64 12 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.74 10 1.75 11 1.76
26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.492 0.391- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
43 0.202 0.556 0.487- 9 1.49
44 0.182 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.524- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.426 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.10
54 0.540 0.663 0.376- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.573 0.511 0.522- 5 1.10
57 0.600 0.587 0.551- 5 1.10
58 0.638 0.800 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.356 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.703 0.437 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.300 0.185- 30 1.02
72 0.544 0.241 0.192- 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)
0.360026810 0.551466550 0.413626340
0.355664000 0.439599090 0.559059400
0.452899940 0.482010500 0.394606130
0.630814960 0.641148850 0.349314440
0.598767180 0.546725470 0.501603670
0.643338000 0.746723730 0.502990930
0.336620490 0.524810200 0.524389920
0.421658610 0.562311590 0.409304410
0.231244720 0.527413010 0.558658190
0.189169150 0.441226630 0.700149610
0.212147560 0.381907580 0.517740890
0.587741230 0.578725870 0.386794950
0.625140430 0.729713420 0.385835520
0.582087750 0.453936740 0.246586980
0.550977740 0.319483490 0.313352520
0.649197060 0.350370080 0.315005740
0.349876610 0.581589100 0.600340160
0.281810240 0.522993630 0.517318050
0.434594000 0.597274690 0.508168690
0.434674950 0.613690140 0.326137820
0.537450560 0.614400900 0.381258930
0.588462790 0.514137880 0.319565430
0.570327440 0.744499000 0.374284410
0.653006580 0.778998650 0.315999210
0.211653330 0.449512120 0.592818650
0.206124000 0.403143720 0.407372480
0.138743940 0.480219030 0.720392210
0.594574290 0.375701130 0.289661980
0.690240020 0.396564550 0.263822960
0.527006970 0.276238110 0.226252550
0.349990860 0.515724250 0.361365390
0.344388260 0.599793860 0.396658370
0.379722700 0.599981430 0.590757820
0.346917000 0.401035930 0.509704210
0.339917900 0.425811910 0.622742800
0.391979260 0.438391440 0.569020990
0.488954050 0.491665100 0.391476910
0.443293230 0.457763810 0.331611120
0.446733540 0.446472110 0.449129580
0.465336840 0.611847390 0.514345890
0.466657780 0.616332920 0.314914880
0.229606240 0.571809540 0.638869900
0.202456470 0.555744000 0.486955370
0.182475340 0.368094810 0.714521890
0.220716860 0.470392840 0.766299070
0.255474260 0.345261670 0.523532900
0.174595570 0.337114640 0.544325120
0.233107060 0.417654650 0.371243190
0.178095070 0.426392040 0.385103700
0.137966710 0.529818220 0.735397690
0.110706510 0.466478910 0.686840560
0.664207390 0.622863550 0.368101130
0.630075580 0.641994930 0.275692620
0.539766060 0.663462870 0.376420850
0.630884010 0.520180020 0.504349450
0.572666550 0.511201220 0.521971870
0.599686060 0.587264480 0.551217870
0.638073280 0.799508760 0.521210210
0.678933310 0.735338220 0.512406440
0.624351700 0.716190360 0.550784740
0.559899230 0.790357370 0.371432280
0.670857300 0.814751060 0.341091730
0.534455080 0.451880810 0.217985240
0.611318030 0.469883700 0.169198980
0.570942810 0.268710190 0.374368710
0.514223070 0.357385290 0.356455370
0.658442800 0.356475380 0.412481590
0.652954770 0.278972850 0.286862810
0.703463550 0.437397320 0.294165930
0.693193120 0.399543730 0.196448010
0.504901210 0.299592790 0.185321030
0.544494550 0.240864420 0.192354230
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)
0.36002681 0.55146655 0.41362634
0.35566400 0.43959909 0.55905940
0.45289994 0.48201050 0.39460613
0.63081496 0.64114885 0.34931444
0.59876718 0.54672547 0.50160367
0.64333800 0.74672373 0.50299093
0.33662049 0.52481020 0.52438992
0.42165861 0.56231159 0.40930441
0.23124472 0.52741301 0.55865819
0.18916915 0.44122663 0.70014961
0.21214756 0.38190758 0.51774089
0.58774123 0.57872587 0.38679495
0.62514043 0.72971342 0.38583552
0.58208775 0.45393674 0.24658698
0.55097774 0.31948349 0.31335252
0.64919706 0.35037008 0.31500574
0.34987661 0.58158910 0.60034016
0.28181024 0.52299363 0.51731805
0.43459400 0.59727469 0.50816869
0.43467495 0.61369014 0.32613782
0.53745056 0.61440090 0.38125893
0.58846279 0.51413788 0.31956543
0.57032744 0.74449900 0.37428441
0.65300658 0.77899865 0.31599921
0.21165333 0.44951212 0.59281865
0.20612400 0.40314372 0.40737248
0.13874394 0.48021903 0.72039221
0.59457429 0.37570113 0.28966198
0.69024002 0.39656455 0.26382296
0.52700697 0.27623811 0.22625255
0.34999086 0.51572425 0.36136539
0.34438826 0.59979386 0.39665837
0.37972270 0.59998143 0.59075782
0.34691700 0.40103593 0.50970421
0.33991790 0.42581191 0.62274280
0.39197926 0.43839144 0.56902099
0.48895405 0.49166510 0.39147691
0.44329323 0.45776381 0.33161112
0.44673354 0.44647211 0.44912958
0.46533684 0.61184739 0.51434589
0.46665778 0.61633292 0.31491488
0.22960624 0.57180954 0.63886990
0.20245647 0.55574400 0.48695537
0.18247534 0.36809481 0.71452189
0.22071686 0.47039284 0.76629907
0.25547426 0.34526167 0.52353290
0.17459557 0.33711464 0.54432512
0.23310706 0.41765465 0.37124319
0.17809507 0.42639204 0.38510370
0.13796671 0.52981822 0.73539769
0.11070651 0.46647891 0.68684056
0.66420739 0.62286355 0.36810113
0.63007558 0.64199493 0.27569262
0.53976606 0.66346287 0.37642085
0.63088401 0.52018002 0.50434945
0.57266655 0.51120122 0.52197187
0.59968606 0.58726448 0.55121787
0.63807328 0.79950876 0.52121021
0.67893331 0.73533822 0.51240644
0.62435170 0.71619036 0.55078474
0.55989923 0.79035737 0.37143228
0.67085730 0.81475106 0.34109173
0.53445508 0.45188081 0.21798524
0.61131803 0.46988370 0.16919898
0.57094281 0.26871019 0.37436871
0.51422307 0.35738529 0.35645537
0.65844280 0.35647538 0.41248159
0.65295477 0.27897285 0.28686281
0.70346355 0.43739732 0.29416593
0.69319312 0.39954373 0.19644801
0.50490121 0.29959279 0.18532103
0.54449455 0.24086442 0.19235423
position of ions in cartesian coordinates (Angst):
10.80080430 11.02933100 6.20439510
10.66992000 8.79198180 8.38589100
13.58699820 9.64021000 5.91909195
18.92444880 12.82297700 5.23971660
17.96301540 10.93450940 7.52405505
19.30014000 14.93447460 7.54486395
10.09861470 10.49620400 7.86584880
12.64975830 11.24623180 6.13956615
6.93734160 10.54826020 8.37987285
5.67507450 8.82453260 10.50224415
6.36442680 7.63815160 7.76611335
17.63223690 11.57451740 5.80192425
18.75421290 14.59426840 5.78753280
17.46263250 9.07873480 3.69880470
16.52933220 6.38966980 4.70028780
19.47591180 7.00740160 4.72508610
10.49629830 11.63178200 9.00510240
8.45430720 10.45987260 7.75977075
13.03782000 11.94549380 7.62253035
13.04024850 12.27380280 4.89206730
16.12351680 12.28801800 5.71888395
17.65388370 10.28275760 4.79348145
17.10982320 14.88998000 5.61426615
19.59019740 15.57997300 4.73998815
6.34959990 8.99024240 8.89227975
6.18372000 8.06287440 6.11058720
4.16231820 9.60438060 10.80588315
17.83722870 7.51402260 4.34492970
20.70720060 7.93129100 3.95734440
15.81020910 5.52476220 3.39378825
10.49972580 10.31448500 5.42048085
10.33164780 11.99587720 5.94987555
11.39168100 11.99962860 8.86136730
10.40751000 8.02071860 7.64556315
10.19753700 8.51623820 9.34114200
11.75937780 8.76782880 8.53531485
14.66862150 9.83330200 5.87215365
13.29879690 9.15527620 4.97416680
13.40200620 8.92944220 6.73694370
13.96010520 12.23694780 7.71518835
13.99973340 12.32665840 4.72372320
6.88818720 11.43619080 9.58304850
6.07369410 11.11488000 7.30433055
5.47426020 7.36189620 10.71782835
6.62150580 9.40785680 11.49448605
7.66422780 6.90523340 7.85299350
5.23786710 6.74229280 8.16487680
6.99321180 8.35309300 5.56864785
5.34285210 8.52784080 5.77655550
4.13900130 10.59636440 11.03096535
3.32119530 9.32957820 10.30260840
19.92622170 12.45727100 5.52151695
18.90226740 12.83989860 4.13538930
16.19298180 13.26925740 5.64631275
18.92652030 10.40360040 7.56524175
17.17999650 10.22402440 7.82957805
17.99058180 11.74528960 8.26826805
19.14219840 15.99017520 7.81815315
20.36799930 14.70676440 7.68609660
18.73055100 14.32380720 8.26177110
16.79697690 15.80714740 5.57148420
20.12571900 16.29502120 5.11637595
16.03365240 9.03761620 3.26977860
18.33954090 9.39767400 2.53798470
17.12828430 5.37420380 5.61553065
15.42669210 7.14770580 5.34683055
19.75328400 7.12950760 6.18722385
19.58864310 5.57945700 4.30294215
21.10390650 8.74794640 4.41248895
20.79579360 7.99087460 2.94672015
15.14703630 5.99185580 2.77981545
16.33483650 4.81728840 2.88531345
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2383
Maximum index for augmentation-charges 4259 (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 : 322
total energy-change (2. order) : 0.1509805E+04 (-0.4352184E+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 = 15584.59199454
-Hartree energ DENC = -21102.77636565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84901297
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00143853
eigenvalues EBANDS = -1041.70808156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.80507395 eV
energy without entropy = 1509.80651248 energy(sigma->0) = 1509.80555346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255411E+04 (-0.1178421E+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 = 15584.59199454
-Hartree energ DENC = -21102.77636565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84901297
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03392701
eigenvalues EBANDS = -2297.15404784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.39447321 eV
energy without entropy = 254.36054620 energy(sigma->0) = 254.38316421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087837E+03 (-0.6047193E+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 = 15584.59199454
-Hartree energ DENC = -21102.77636565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84901297
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01868542
eigenvalues EBANDS = -2905.92255326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.38927380 eV
energy without entropy = -354.40795921 energy(sigma->0) = -354.39550227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7882599E+02 (-0.7849821E+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 = 15584.59199454
-Hartree energ DENC = -21102.77636565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84901297
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03341937
eigenvalues EBANDS = -2984.76327715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21526374 eV
energy without entropy = -433.24868311 energy(sigma->0) = -433.22640353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859982E+01 (-0.1856867E+01)
number of electron 183.9999931 magnetization
augmentation part 8.2883848 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21102.77636565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84901297
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03366984
eigenvalues EBANDS = -2986.62350988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07524599 eV
energy without entropy = -435.10891583 energy(sigma->0) = -435.08646927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587217E+02 (-0.1489594E+02)
number of electron 183.9999948 magnetization
augmentation part 6.4044712 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21528.79281272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16427401
PAW double counting = 10126.56119303 -9981.06723514
entropy T*S EENTRO = 0.04266301
eigenvalues EBANDS = -2534.94486008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20307777 eV
energy without entropy = -389.24574078 energy(sigma->0) = -389.21729877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3455445E+01 (-0.1250768E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1089873 magnetization
Broyden mixing:
rms(total) = 0.10374E+01 rms(broyden)= 0.10372E+01
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
1.2902 1.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21668.76296457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37146876
PAW double counting = 15046.03402772 -14901.27194249
entropy T*S EENTRO = 0.04667160
eigenvalues EBANDS = -2398.99859381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74763266 eV
energy without entropy = -385.79430426 energy(sigma->0) = -385.76318986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1414241E+01 (-0.2070280E+00)
number of electron 183.9999949 magnetization
augmentation part 6.2052164 magnetization
Broyden mixing:
rms(total) = 0.42997E+00 rms(broyden)= 0.42987E+00
rms(prec ) = 0.45024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2578 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21740.52973529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33309319
PAW double counting = 17256.52135646 -17111.97906501
entropy T*S EENTRO = 0.05249284
eigenvalues EBANDS = -2329.56523432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33339200 eV
energy without entropy = -384.38588484 energy(sigma->0) = -384.35088962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5253501E+00 (-0.2135210E+00)
number of electron 183.9999950 magnetization
augmentation part 6.1788758 magnetization
Broyden mixing:
rms(total) = 0.12436E+00 rms(broyden)= 0.12414E+00
rms(prec ) = 0.14251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.3282 1.0644 1.0644 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21819.90774752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44805691
PAW double counting = 18894.90855093 -18750.66666479
entropy T*S EENTRO = 0.02404987
eigenvalues EBANDS = -2253.44798739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80804186 eV
energy without entropy = -383.83209173 energy(sigma->0) = -383.81605848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7324103E-01 (-0.1379919E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1659215 magnetization
Broyden mixing:
rms(total) = 0.85104E-01 rms(broyden)= 0.85079E-01
rms(prec ) = 0.10136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2540 1.3432 1.0342 1.0342 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21838.21964096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02565927
PAW double counting = 19019.12644389 -18874.86987303
entropy T*S EENTRO = 0.02502535
eigenvalues EBANDS = -2235.65611547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73480083 eV
energy without entropy = -383.75982618 energy(sigma->0) = -383.74314261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3465132E-01 (-0.1134377E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1660166 magnetization
Broyden mixing:
rms(total) = 0.62757E-01 rms(broyden)= 0.62639E-01
rms(prec ) = 0.77441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.1983 1.5437 1.0586 1.0586 0.7809 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21854.90958382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28361796
PAW double counting = 18994.11878739 -18849.78276943
entropy T*S EENTRO = 0.03077481
eigenvalues EBANDS = -2219.27467656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70014951 eV
energy without entropy = -383.73092432 energy(sigma->0) = -383.71040778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1003635E-01 (-0.9659232E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1642131 magnetization
Broyden mixing:
rms(total) = 0.54258E-01 rms(broyden)= 0.54051E-01
rms(prec ) = 0.67107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
2.1261 2.1261 1.0993 1.0993 0.7994 0.7994 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21864.48411746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46098632
PAW double counting = 18987.90525463 -18843.54687744
entropy T*S EENTRO = 0.03536157
eigenvalues EBANDS = -2209.89442091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69011316 eV
energy without entropy = -383.72547473 energy(sigma->0) = -383.70190035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1596066E-01 (-0.1568026E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1628603 magnetization
Broyden mixing:
rms(total) = 0.33467E-01 rms(broyden)= 0.33433E-01
rms(prec ) = 0.46309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.4162 2.4162 1.1577 1.1577 0.9882 0.7816 0.7816 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21876.87265596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67532917
PAW double counting = 18981.93662616 -18837.54704924
entropy T*S EENTRO = 0.04008420
eigenvalues EBANDS = -2197.74018696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67415250 eV
energy without entropy = -383.71423670 energy(sigma->0) = -383.68751390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1611585E-02 (-0.1118801E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1597648 magnetization
Broyden mixing:
rms(total) = 0.86942E-01 rms(broyden)= 0.86704E-01
rms(prec ) = 0.97257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.5275 2.5275 1.1663 1.1663 1.0799 1.0799 0.6199 0.5037 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21892.06343815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90476819
PAW double counting = 18969.30497869 -18824.89014998
entropy T*S EENTRO = 0.04021002
eigenvalues EBANDS = -2182.80583298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67576408 eV
energy without entropy = -383.71597410 energy(sigma->0) = -383.68916742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7234569E-02 (-0.9737791E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1587915 magnetization
Broyden mixing:
rms(total) = 0.28124E-01 rms(broyden)= 0.27752E-01
rms(prec ) = 0.34846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
3.0414 2.5843 1.2638 1.2638 1.0769 1.0769 0.9541 0.5142 0.5142 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21898.92901270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00366077
PAW double counting = 18963.03464104 -18818.60939508
entropy T*S EENTRO = 0.03970613
eigenvalues EBANDS = -2176.04182980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66852951 eV
energy without entropy = -383.70823564 energy(sigma->0) = -383.68176489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8998454E-02 (-0.3418539E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1584874 magnetization
Broyden mixing:
rms(total) = 0.49862E-01 rms(broyden)= 0.49774E-01
rms(prec ) = 0.56412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
3.3821 2.5493 1.3211 1.3211 1.0614 1.0614 1.0431 0.8325 0.5456 0.5456
0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21908.55126383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09854011
PAW double counting = 18949.64005392 -18805.20015788
entropy T*S EENTRO = 0.04036238
eigenvalues EBANDS = -2166.53876281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67752797 eV
energy without entropy = -383.71789035 energy(sigma->0) = -383.69098210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4608479E-02 (-0.1532509E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1578163 magnetization
Broyden mixing:
rms(total) = 0.14182E-01 rms(broyden)= 0.13883E-01
rms(prec ) = 0.17381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
3.6148 2.4907 1.2255 1.2255 1.2460 1.2460 0.9472 0.9308 0.9308 0.5528
0.5528 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21914.32992511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14905561
PAW double counting = 18938.30204019 -18793.85918692
entropy T*S EENTRO = 0.04184854
eigenvalues EBANDS = -2160.81966888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68213645 eV
energy without entropy = -383.72398498 energy(sigma->0) = -383.69608596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8938553E-02 (-0.2229515E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1577867 magnetization
Broyden mixing:
rms(total) = 0.15122E-01 rms(broyden)= 0.15109E-01
rms(prec ) = 0.18132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
3.8614 2.4737 1.7517 1.7517 1.2951 1.0919 1.0919 0.9370 0.9370 0.8521
0.5556 0.5556 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21918.17741182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16728390
PAW double counting = 18935.70090525 -18791.25599786
entropy T*S EENTRO = 0.04174586
eigenvalues EBANDS = -2157.00130046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69107500 eV
energy without entropy = -383.73282086 energy(sigma->0) = -383.70499029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1032995E-01 (-0.1420137E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1578220 magnetization
Broyden mixing:
rms(total) = 0.64807E-02 rms(broyden)= 0.64230E-02
rms(prec ) = 0.82237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
5.0514 2.6291 2.3295 1.4554 1.4554 1.0915 1.0915 0.9450 0.9450 0.9860
0.7319 0.5586 0.5586 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21923.05274295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18820537
PAW double counting = 18933.18504140 -18788.73862285
entropy T*S EENTRO = 0.04379976
eigenvalues EBANDS = -2152.16078581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70140495 eV
energy without entropy = -383.74520471 energy(sigma->0) = -383.71600487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7188424E-02 (-0.1503294E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1574903 magnetization
Broyden mixing:
rms(total) = 0.51798E-02 rms(broyden)= 0.51554E-02
rms(prec ) = 0.61135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
5.9038 2.7143 2.4228 1.3312 1.3312 1.2784 1.0656 1.0656 0.9950 0.9950
0.7976 0.7976 0.5595 0.5595 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21926.86452843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20186530
PAW double counting = 18930.12006669 -18785.67288604
entropy T*S EENTRO = 0.04524635
eigenvalues EBANDS = -2148.37205737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70859337 eV
energy without entropy = -383.75383972 energy(sigma->0) = -383.72367549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3051452E-02 (-0.5600063E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1576436 magnetization
Broyden mixing:
rms(total) = 0.63763E-02 rms(broyden)= 0.63681E-02
rms(prec ) = 0.72441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
6.2099 2.8366 2.4687 1.3526 1.3526 1.2294 1.1515 1.1515 1.0111 1.0111
0.7659 0.7659 0.6645 0.5561 0.5561 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21927.94596416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20238197
PAW double counting = 18930.38415651 -18785.93628722
entropy T*S EENTRO = 0.04641727
eigenvalues EBANDS = -2147.29604932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71164482 eV
energy without entropy = -383.75806209 energy(sigma->0) = -383.72711725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2365955E-02 (-0.1085313E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1574924 magnetization
Broyden mixing:
rms(total) = 0.53142E-02 rms(broyden)= 0.53126E-02
rms(prec ) = 0.61540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
6.5110 3.1246 2.4363 1.6488 1.6488 1.1767 1.1092 1.1092 1.0296 1.0296
0.9566 0.9566 0.7357 0.7357 0.5589 0.5589 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21928.49181017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20164144
PAW double counting = 18933.53621905 -18789.08843866
entropy T*S EENTRO = 0.04715416
eigenvalues EBANDS = -2146.75247673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71401078 eV
energy without entropy = -383.76116494 energy(sigma->0) = -383.72972883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2998205E-02 (-0.3025474E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1574999 magnetization
Broyden mixing:
rms(total) = 0.32621E-02 rms(broyden)= 0.32476E-02
rms(prec ) = 0.40461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
6.5492 3.0838 2.3933 0.9879 1.6542 1.6542 1.3002 1.1457 1.1457 1.0019
1.0019 0.8856 0.8856 0.8853 0.7350 0.5587 0.5587 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21929.14879621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19745479
PAW double counting = 18937.04803057 -18792.60011368
entropy T*S EENTRO = 0.04903668
eigenvalues EBANDS = -2146.09632126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71700898 eV
energy without entropy = -383.76604566 energy(sigma->0) = -383.73335454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4132492E-03 (-0.1019910E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1574301 magnetization
Broyden mixing:
rms(total) = 0.29705E-02 rms(broyden)= 0.29687E-02
rms(prec ) = 0.36691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
6.6600 3.0613 1.4310 2.3732 1.6385 1.6385 1.4203 1.0256 1.0256 1.1278
1.1278 0.8865 0.8865 0.8567 0.7473 0.5588 0.5588 0.2732 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21929.04579849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19733755
PAW double counting = 18936.46754583 -18792.01925394
entropy T*S EENTRO = 0.04794614
eigenvalues EBANDS = -2146.19807296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71659573 eV
energy without entropy = -383.76454188 energy(sigma->0) = -383.73257778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2392822E-03 (-0.5207090E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1575067 magnetization
Broyden mixing:
rms(total) = 0.28266E-02 rms(broyden)= 0.28261E-02
rms(prec ) = 0.34724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
6.7139 2.7506 3.0609 2.4396 1.6148 1.6148 1.2178 1.2178 1.1698 1.0652
1.0652 0.9406 0.9406 0.7945 0.7945 0.5587 0.5587 0.7532 0.7335 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21929.04699659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19631820
PAW double counting = 18936.16453208 -18791.71568940
entropy T*S EENTRO = 0.04751967
eigenvalues EBANDS = -2146.19621911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71683502 eV
energy without entropy = -383.76435468 energy(sigma->0) = -383.73267491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.2144436E-03 (-0.1494289E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1574371 magnetization
Broyden mixing:
rms(total) = 0.30444E-02 rms(broyden)= 0.30396E-02
rms(prec ) = 0.35783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
7.1569 4.1989 3.4815 2.2805 1.8899 1.8899 1.2082 1.2082 1.2660 1.0563
1.0563 0.9262 0.9262 0.9762 0.9762 0.5587 0.5587 0.7802 0.7802 0.6969
0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21928.88862239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19603056
PAW double counting = 18936.35417180 -18791.90498930
entropy T*S EENTRO = 0.04591186
eigenvalues EBANDS = -2146.35325212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71704946 eV
energy without entropy = -383.76296132 energy(sigma->0) = -383.73235341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1450738E-02 (-0.6617867E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1573850 magnetization
Broyden mixing:
rms(total) = 0.42307E-02 rms(broyden)= 0.42239E-02
rms(prec ) = 0.45573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
7.1614 4.0554 3.4865 2.2830 1.8886 1.8886 1.2209 1.2209 1.2603 1.0572
1.0572 0.9102 0.9102 0.9811 0.9811 0.5587 0.5587 0.7781 0.7781 0.6955
0.2732 0.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21928.71765330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18947638
PAW double counting = 18936.43656963 -18791.98629911
entropy T*S EENTRO = 0.04356699
eigenvalues EBANDS = -2146.51786092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71850020 eV
energy without entropy = -383.76206719 energy(sigma->0) = -383.73302253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4302603E-04 (-0.2555832E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1574962 magnetization
Broyden mixing:
rms(total) = 0.55859E-02 rms(broyden)= 0.55852E-02
rms(prec ) = 0.59148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
7.1542 4.0443 3.4915 2.2961 1.8779 1.8779 1.1992 1.1992 1.2532 1.0632
1.0632 0.9138 0.9138 0.9838 0.9838 0.5587 0.5587 0.7779 0.7779 0.6974
0.2732 0.1873 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21928.74488832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18963882
PAW double counting = 18936.54782902 -18792.09758993
entropy T*S EENTRO = 0.04371925
eigenvalues EBANDS = -2146.49095220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71854322 eV
energy without entropy = -383.76226248 energy(sigma->0) = -383.73311631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3332623E-05 (-0.3686790E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1574962 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.59199454
-Hartree energ DENC = -21928.74556674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18966180
PAW double counting = 18936.56970538 -18792.11947333
entropy T*S EENTRO = 0.04372421
eigenvalues EBANDS = -2146.49029134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71853989 eV
energy without entropy = -383.76226410 energy(sigma->0) = -383.73311463
--------------------------------------------------------------------------------------------------------
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 -57.2460 2 -57.2658 3 -57.3773 4 -57.9662 5 -57.8747
6 -58.2849 7 -92.8991 8 -92.9568 9 -93.1563 10 -92.9598
11 -92.9311 12 -93.5870 13 -93.8602 14 -93.3924 15 -93.0149
16 -93.1436 17 -79.2138 18 -79.7141 19 -79.9125 20 -79.5259
21 -80.0555 22 -80.1255 23 -80.8167 24 -80.5379 25 -72.1095
26 -72.3174 27 -72.4710 28 -72.1586 29 -72.6585 30 -72.3637
31 -41.3466 32 -41.2618 33 -43.3029 34 -41.0778 35 -41.0418
36 -41.1024 37 -41.2005 38 -41.1858 39 -41.1864 40 -44.2276
41 -43.7454 42 -39.9130 43 -39.8333 44 -39.9746 45 -39.9601
46 -39.8743 47 -39.9416 48 -43.0319 49 -43.0449 50 -43.1564
51 -43.1692 52 -42.0666 53 -41.9903 54 -43.9411 55 -41.6706
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61 -45.1257 62 -44.9597 63 -40.1533 64 -40.1312 65 -40.0998
66 -40.0782 67 -40.0865 68 -40.0819 69 -43.3940 70 -43.3592
71 -43.0941 72 -43.1130
E-fermi : -5.3311 XC(G=0): -1.0909 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3386 2.00000
2 -24.8054 2.00000
3 -24.5582 2.00000
4 -24.4093 2.00000
5 -24.0313 2.00000
6 -23.9822 2.00000
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19 -16.3236 2.00000
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22 -13.7319 2.00000
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89 -5.7418 2.01339
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91 -5.5146 2.02865
92 -5.4657 1.90039
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94 -0.5854 -0.00000
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96 -0.3549 -0.00000
97 -0.3222 -0.00000
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112 0.5795 0.00000
113 0.5860 0.00000
114 0.6125 0.00000
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122 0.8673 0.00000
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124 0.9474 0.00000
125 0.9637 0.00000
126 0.9870 0.00000
127 0.9884 0.00000
128 1.0360 0.00000
129 1.0554 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
10.159 13.509 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.509 17.961 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.299 -0.002 0.001 8.412 0.004 -0.002
-0.003 -0.004 -0.002 -4.294 -0.002 0.004 8.403 0.003
-0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.401
-0.002 -0.003 8.412 0.004 -0.002 -18.595 -0.008 0.004
0.009 0.013 0.004 8.403 0.003 -0.008 -18.579 -0.007
0.005 0.006 -0.002 0.003 8.401 0.004 -0.007 -18.574
total augmentation occupancy for first ion, spin component: 1
7.262 -3.077 0.059 -0.177 -0.110 0.008 -0.027 -0.017
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0.059 -0.043 1.592 -0.001 0.001 0.139 0.005 -0.003
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-0.110 0.083 0.001 -0.006 1.597 -0.003 0.003 0.126
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-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4829.76702 5207.86306 5546.94943 1999.13752 930.93590 -2156.51173
Hartree 6591.07638 7282.25693 8056.09459 1725.40274 760.14709 -1976.38583
E(xc) -723.03839 -723.76748 -724.94329 0.69830 0.41166 -0.19263
Local -13355.04809-14467.25359-15639.14754 -3697.63767 -1664.03176 4137.68374
n-local -64.96713 -63.16038 -66.70327 0.67904 0.50949 0.57750
augment 8.17224 9.82867 13.57828 -1.44465 -1.08408 -0.18216
Kinetic 2689.60025 2730.12329 2789.77593 -26.68358 -26.72612 -4.89144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6749794 -11.3467639 -11.6331253 0.1517023 0.1621738 0.0974640
in kB -2.0783764 -2.0199475 -2.0709255 0.0270060 0.0288701 0.0173505
external PRESSURE = -2.0564165 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80080 11.02933 6.20440 -0.017691 -0.012383 0.041265
10.66992 8.79198 8.38589 -0.037037 0.011384 -0.010837
13.58700 9.64021 5.91909 -0.030602 0.023984 0.015919
18.92445 12.82298 5.23972 -0.016413 0.035176 0.016770
17.96302 10.93451 7.52406 -0.011783 0.010774 0.018047
19.30014 14.93447 7.54486 -0.003477 0.007986 0.013448
10.09861 10.49620 7.86585 0.171299 0.016298 -0.010632
12.64976 11.24623 6.13957 0.008878 -0.028878 -0.015604
6.93734 10.54826 8.37987 0.158406 0.121168 -0.060126
5.67507 8.82453 10.50224 0.024276 -0.031901 0.073719
6.36443 7.63815 7.76611 0.031229 -0.081041 0.005168
17.63224 11.57452 5.80192 -0.019047 -0.063356 -0.060431
18.75421 14.59427 5.78753 0.019621 -0.031266 -0.011388
17.46263 9.07873 3.69880 0.006208 -0.127960 0.014537
16.52933 6.38967 4.70029 -0.021690 -0.068422 -0.132612
19.47591 7.00740 4.72509 -0.064256 0.027280 -0.025324
10.49630 11.63178 9.00510 -0.033324 -0.021718 -0.008149
8.45431 10.45987 7.75977 -0.245342 -0.003412 0.036419
13.03782 11.94549 7.62253 -0.007796 -0.003932 0.006021
13.04025 12.27380 4.89207 -0.010109 -0.007927 0.020098
16.12352 12.28802 5.71888 0.007902 0.024471 -0.003020
17.65388 10.28276 4.79348 -0.004493 0.107627 0.077239
17.10982 14.88998 5.61427 -0.018225 0.000343 0.002332
19.59020 15.57997 4.73999 -0.009999 0.004025 0.000544
6.34960 8.99024 8.89228 -0.016990 -0.040445 -0.003174
6.18372 8.06287 6.11059 -0.026799 0.015043 -0.008818
4.16232 9.60438 10.80588 -0.009967 -0.001380 -0.010212
17.83723 7.51402 4.34493 0.048260 0.066850 -0.006647
20.70720 7.93129 3.95734 0.005279 0.011974 -0.000130
15.81021 5.52476 3.39379 0.016707 0.040277 0.082930
10.49973 10.31448 5.42048 0.007953 -0.004194 -0.006821
10.33165 11.99588 5.94988 0.005636 0.001368 -0.004095
11.39168 11.99963 8.86137 0.022517 0.001403 -0.005915
10.40751 8.02072 7.64556 0.005324 0.004460 0.007690
10.19754 8.51624 9.34114 0.003061 -0.006168 -0.001991
11.75938 8.76783 8.53531 0.009144 -0.002397 0.002724
14.66862 9.83330 5.87215 0.015141 -0.010806 0.006784
13.29880 9.15528 4.97417 0.001046 -0.012518 0.000191
13.40201 8.92944 6.73694 -0.002719 -0.007368 0.004829
13.96011 12.23695 7.71519 0.017755 -0.004544 0.004436
13.99973 12.32666 4.72372 0.021655 -0.020423 0.006401
6.88819 11.43619 9.58305 0.003497 -0.014458 -0.018851
6.07369 11.11488 7.30433 0.003992 -0.008759 0.002385
5.47426 7.36190 10.71783 0.009014 0.021195 -0.009481
6.62151 9.40786 11.49449 -0.005226 -0.002327 -0.015930
7.66423 6.90523 7.85299 -0.027645 0.019910 0.000255
5.23787 6.74229 8.16488 0.003478 0.023550 -0.003097
6.99321 8.35309 5.56865 0.019684 0.007982 -0.010455
5.34285 8.52784 5.77656 0.002398 0.005502 -0.004218
4.13900 10.59636 11.03097 0.003722 0.010636 0.002706
3.32120 9.32958 10.30261 0.003964 -0.000603 0.004899
19.92622 12.45727 5.52152 0.010946 -0.007529 0.003273
18.90227 12.83990 4.13539 -0.006599 -0.002619 -0.013063
16.19298 13.26926 5.64631 0.008841 -0.000527 0.004252
18.92652 10.40360 7.56524 -0.003442 -0.000791 0.003546
17.18000 10.22402 7.82958 -0.007140 0.003813 -0.000491
17.99058 11.74529 8.26827 -0.007694 -0.002342 -0.007159
19.14220 15.99018 7.81815 0.001193 -0.007204 -0.002255
20.36800 14.70676 7.68610 -0.001842 -0.002070 -0.003883
18.73055 14.32381 8.26177 0.001297 0.001064 -0.004222
16.79698 15.80715 5.57148 -0.007483 0.003384 0.000357
20.12572 16.29502 5.11638 -0.004520 -0.002153 -0.002394
16.03365 9.03762 3.26978 -0.015077 0.002751 -0.012481
18.33954 9.39767 2.53798 0.012004 0.010982 -0.022606
17.12828 5.37420 5.61553 0.004150 -0.008262 0.017511
15.42669 7.14771 5.34683 -0.029817 0.015548 0.022578
19.75328 7.12951 6.18722 0.008105 0.004808 0.013186
19.58864 5.57946 4.30294 0.013199 -0.003330 -0.000018
21.10391 8.74795 4.41249 0.003707 -0.004612 -0.007798
20.79579 7.99087 2.94672 -0.002748 0.003114 0.007030
15.14704 5.99186 2.77982 -0.003705 -0.001018 -0.005512
16.33484 4.81729 2.88531 0.010211 -0.005087 -0.009647
-----------------------------------------------------------------------------------
total drift: -0.026270 -0.015034 -0.016661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7185398918 eV
energy without entropy= -383.7622641001 energy(sigma->0) = -383.73311463
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.666 0.958 0.334 1.959
8 0.673 0.960 0.316 1.949
9 0.673 0.964 0.274 1.911
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.237 1.897
12 0.664 0.955 0.333 1.952
13 0.672 0.959 0.317 1.948
14 0.672 0.966 0.278 1.916
15 0.678 0.982 0.236 1.897
16 0.679 0.979 0.238 1.896
17 1.245 2.949 0.011 4.204
18 1.233 2.980 0.004 4.217
19 1.244 2.946 0.010 4.199
20 1.246 2.941 0.011 4.198
21 1.244 2.945 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.961 2.240 0.014 3.215
27 0.964 2.230 0.014 3.209
28 0.974 2.196 0.006 3.175
29 0.959 2.244 0.014 3.217
30 0.963 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
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 0.161 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 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 315.069
User time (sec): 310.538
System time (sec): 4.531
Elapsed time (sec): 315.371
Maximum memory used (kb): 2868676.
Average memory used (kb): N/A
Minor page faults: 236254
Major page faults: 0
Voluntary context switches: 4391