./iterations/neb0_image02_iter41_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 03:41:33
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 34 1.10 35 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 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 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 1.69 1 1.86 3 1.87
9 0.231 0.528 0.558- 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 0.246- 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 0.351 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
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 1.69
20 0.435 0.613 0.326- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.319- 12 1.64 14 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 0.721- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 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 1.01 71 1.01 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.345 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 0.491 0.392- 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 0.183 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 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 0.427 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 1.11
54 0.540 0.664 0.377- 21 0.99
55 0.631 0.520 0.505- 5 1.10
56 0.572 0.511 0.522- 5 1.10
57 0.599 0.587 0.551- 5 1.10
58 0.638 0.799 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 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.438 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.299 0.185- 30 1.01
72 0.544 0.241 0.192- 30 1.01
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)
0.360100180 0.551375900 0.413665510
0.355616400 0.439542670 0.559055370
0.452868310 0.481797310 0.394870280
0.630730150 0.641143240 0.349318160
0.598573840 0.546807010 0.501602220
0.643320530 0.746694490 0.502970120
0.336696940 0.524784290 0.524308020
0.421700100 0.562116010 0.409487030
0.231381760 0.527610100 0.558488490
0.189331720 0.441270820 0.700215480
0.212155180 0.381960290 0.517665100
0.587589820 0.578721460 0.386652340
0.625090910 0.729659380 0.385826660
0.582038720 0.453877240 0.246485910
0.550953650 0.319424500 0.313113290
0.649144810 0.350558440 0.314978530
0.349905920 0.581603340 0.600287240
0.281754420 0.523067720 0.517076770
0.434671350 0.597030850 0.508407200
0.434852930 0.613495790 0.326456300
0.537434970 0.614743190 0.381056810
0.588206610 0.514243120 0.319452200
0.570239290 0.744471450 0.374440470
0.652813640 0.779073140 0.315941050
0.211747830 0.449642470 0.592759670
0.206128530 0.403204890 0.407267200
0.138886130 0.480192740 0.720506160
0.594637840 0.375800440 0.289630190
0.690138600 0.396798850 0.263829020
0.527072940 0.276287820 0.225984130
0.350105790 0.515619340 0.361354540
0.344501380 0.599743880 0.396622270
0.379779570 0.599870650 0.590801190
0.346902600 0.401025790 0.509672390
0.339855830 0.425736760 0.622703730
0.391932690 0.438313510 0.569085890
0.488948450 0.491331120 0.391860460
0.443302280 0.457503150 0.331862160
0.446624010 0.446290270 0.449396580
0.465428310 0.611560170 0.514473940
0.466869470 0.615725840 0.315306350
0.229745110 0.571952340 0.638707820
0.202476270 0.555812180 0.486839510
0.182669640 0.368139180 0.714506070
0.220866700 0.470481800 0.766333420
0.255421530 0.345260290 0.523454080
0.174521940 0.337384920 0.544317150
0.233147540 0.417806510 0.371280520
0.178145730 0.426629790 0.385061870
0.138081030 0.529823410 0.735370630
0.110846300 0.466419330 0.686972720
0.664132670 0.622803670 0.368067640
0.629960020 0.641976860 0.275667410
0.539944660 0.663801490 0.376557540
0.630687810 0.520253330 0.504502420
0.572469350 0.511319950 0.522038790
0.599484100 0.587413040 0.551095630
0.638074470 0.799473820 0.521172060
0.678913560 0.735275190 0.512321890
0.624339310 0.716159330 0.550754770
0.559795320 0.790321650 0.371467860
0.670769200 0.814693630 0.341019490
0.534424240 0.451768190 0.217719400
0.611301270 0.469975860 0.169097000
0.570912370 0.268721470 0.374324160
0.514128100 0.357278390 0.356445380
0.658427720 0.356643670 0.412453150
0.653049780 0.279116360 0.286838880
0.703601740 0.437528540 0.294139270
0.693210070 0.399647040 0.196342130
0.504847730 0.299406890 0.185403720
0.544492680 0.240928690 0.192342870
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)
0.36010018 0.55137590 0.41366551
0.35561640 0.43954267 0.55905537
0.45286831 0.48179731 0.39487028
0.63073015 0.64114324 0.34931816
0.59857384 0.54680701 0.50160222
0.64332053 0.74669449 0.50297012
0.33669694 0.52478429 0.52430802
0.42170010 0.56211601 0.40948703
0.23138176 0.52761010 0.55848849
0.18933172 0.44127082 0.70021548
0.21215518 0.38196029 0.51766510
0.58758982 0.57872146 0.38665234
0.62509091 0.72965938 0.38582666
0.58203872 0.45387724 0.24648591
0.55095365 0.31942450 0.31311329
0.64914481 0.35055844 0.31497853
0.34990592 0.58160334 0.60028724
0.28175442 0.52306772 0.51707677
0.43467135 0.59703085 0.50840720
0.43485293 0.61349579 0.32645630
0.53743497 0.61474319 0.38105681
0.58820661 0.51424312 0.31945220
0.57023929 0.74447145 0.37444047
0.65281364 0.77907314 0.31594105
0.21174783 0.44964247 0.59275967
0.20612853 0.40320489 0.40726720
0.13888613 0.48019274 0.72050616
0.59463784 0.37580044 0.28963019
0.69013860 0.39679885 0.26382902
0.52707294 0.27628782 0.22598413
0.35010579 0.51561934 0.36135454
0.34450138 0.59974388 0.39662227
0.37977957 0.59987065 0.59080119
0.34690260 0.40102579 0.50967239
0.33985583 0.42573676 0.62270373
0.39193269 0.43831351 0.56908589
0.48894845 0.49133112 0.39186046
0.44330228 0.45750315 0.33186216
0.44662401 0.44629027 0.44939658
0.46542831 0.61156017 0.51447394
0.46686947 0.61572584 0.31530635
0.22974511 0.57195234 0.63870782
0.20247627 0.55581218 0.48683951
0.18266964 0.36813918 0.71450607
0.22086670 0.47048180 0.76633342
0.25542153 0.34526029 0.52345408
0.17452194 0.33738492 0.54431715
0.23314754 0.41780651 0.37128052
0.17814573 0.42662979 0.38506187
0.13808103 0.52982341 0.73537063
0.11084630 0.46641933 0.68697272
0.66413267 0.62280367 0.36806764
0.62996002 0.64197686 0.27566741
0.53994466 0.66380149 0.37655754
0.63068781 0.52025333 0.50450242
0.57246935 0.51131995 0.52203879
0.59948410 0.58741304 0.55109563
0.63807447 0.79947382 0.52117206
0.67891356 0.73527519 0.51232189
0.62433931 0.71615933 0.55075477
0.55979532 0.79032165 0.37146786
0.67076920 0.81469363 0.34101949
0.53442424 0.45176819 0.21771940
0.61130127 0.46997586 0.16909700
0.57091237 0.26872147 0.37432416
0.51412810 0.35727839 0.35644538
0.65842772 0.35664367 0.41245315
0.65304978 0.27911636 0.28683888
0.70360174 0.43752854 0.29413927
0.69321007 0.39964704 0.19634213
0.50484773 0.29940689 0.18540372
0.54449268 0.24092869 0.19234287
position of ions in cartesian coordinates (Angst):
10.80300540 11.02751800 6.20498265
10.66849200 8.79085340 8.38583055
13.58604930 9.63594620 5.92305420
18.92190450 12.82286480 5.23977240
17.95721520 10.93614020 7.52403330
19.29961590 14.93388980 7.54455180
10.10090820 10.49568580 7.86462030
12.65100300 11.24232020 6.14230545
6.94145280 10.55220200 8.37732735
5.67995160 8.82541640 10.50323220
6.36465540 7.63920580 7.76497650
17.62769460 11.57442920 5.79978510
18.75272730 14.59318760 5.78739990
17.46116160 9.07754480 3.69728865
16.52860950 6.38849000 4.69669935
19.47434430 7.01116880 4.72467795
10.49717760 11.63206680 9.00430860
8.45263260 10.46135440 7.75615155
13.04014050 11.94061700 7.62610800
13.04558790 12.26991580 4.89684450
16.12304910 12.29486380 5.71585215
17.64619830 10.28486240 4.79178300
17.10717870 14.88942900 5.61660705
19.58440920 15.58146280 4.73911575
6.35243490 8.99284940 8.89139505
6.18385590 8.06409780 6.10900800
4.16658390 9.60385480 10.80759240
17.83913520 7.51600880 4.34445285
20.70415800 7.93597700 3.95743530
15.81218820 5.52575640 3.38976195
10.50317370 10.31238680 5.42031810
10.33504140 11.99487760 5.94933405
11.39338710 11.99741300 8.86201785
10.40707800 8.02051580 7.64508585
10.19567490 8.51473520 9.34055595
11.75798070 8.76627020 8.53628835
14.66845350 9.82662240 5.87790690
13.29906840 9.15006300 4.97793240
13.39872030 8.92580540 6.74094870
13.96284930 12.23120340 7.71710910
14.00608410 12.31451680 4.72959525
6.89235330 11.43904680 9.58061730
6.07428810 11.11624360 7.30259265
5.48008920 7.36278360 10.71759105
6.62600100 9.40963600 11.49500130
7.66264590 6.90520580 7.85181120
5.23565820 6.74769840 8.16475725
6.99442620 8.35613020 5.56920780
5.34437190 8.53259580 5.77592805
4.14243090 10.59646820 11.03055945
3.32538900 9.32838660 10.30459080
19.92398010 12.45607340 5.52101460
18.89880060 12.83953720 4.13501115
16.19833980 13.27602980 5.64836310
18.92063430 10.40506660 7.56753630
17.17408050 10.22639900 7.83058185
17.98452300 11.74826080 8.26643445
19.14223410 15.98947640 7.81758090
20.36740680 14.70550380 7.68482835
18.73017930 14.32318660 8.26132155
16.79385960 15.80643300 5.57201790
20.12307600 16.29387260 5.11529235
16.03272720 9.03536380 3.26579100
18.33903810 9.39951720 2.53645500
17.12737110 5.37442940 5.61486240
15.42384300 7.14556780 5.34668070
19.75283160 7.13287340 6.18679725
19.59149340 5.58232720 4.30258320
21.10805220 8.75057080 4.41208905
20.79630210 7.99294080 2.94513195
15.14543190 5.98813780 2.78105580
16.33478040 4.81857380 2.88514305
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2385
Maximum index for augmentation-charges 4255 (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) : 0.1510027E+04 (-0.4352203E+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 = 15594.56819299
-Hartree energ DENC = -21112.54770473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86560871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00262925
eigenvalues EBANDS = -1041.70667498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.02674493 eV
energy without entropy = 1510.02937417 energy(sigma->0) = 1510.02762134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255663E+04 (-0.1178642E+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 = 15594.56819299
-Hartree energ DENC = -21112.54770473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86560871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03253880
eigenvalues EBANDS = -2297.40474010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.36384785 eV
energy without entropy = 254.33130905 energy(sigma->0) = 254.35300159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6088031E+03 (-0.6047254E+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 = 15594.56819299
-Hartree energ DENC = -21112.54770473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86560871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01975972
eigenvalues EBANDS = -2906.19507471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.43926584 eV
energy without entropy = -354.45902556 energy(sigma->0) = -354.44585241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7877798E+02 (-0.7845080E+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 = 15594.56819299
-Hartree energ DENC = -21112.54770473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86560871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03357469
eigenvalues EBANDS = -2984.98686639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21724254 eV
energy without entropy = -433.25081724 energy(sigma->0) = -433.22843411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859912E+01 (-0.1856796E+01)
number of electron 183.9999937 magnetization
augmentation part 8.2890057 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21112.54770473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86560871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03381870
eigenvalues EBANDS = -2986.84702199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07715415 eV
energy without entropy = -435.11097284 energy(sigma->0) = -435.08842705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587483E+02 (-0.1489658E+02)
number of electron 183.9999953 magnetization
augmentation part 6.4055665 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21538.53943613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18071056
PAW double counting = 10127.58434768 -9982.09106822
entropy T*S EENTRO = 0.04351980
eigenvalues EBANDS = -2535.19029149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20231922 eV
energy without entropy = -389.24583901 energy(sigma->0) = -389.21682581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3454499E+01 (-0.1251770E+01)
number of electron 183.9999955 magnetization
augmentation part 6.1096711 magnetization
Broyden mixing:
rms(total) = 0.10372E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21678.73825664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39186997
PAW double counting = 15049.58987423 -14904.83026182
entropy T*S EENTRO = 0.04849138
eigenvalues EBANDS = -2399.01943610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74782038 eV
energy without entropy = -385.79631176 energy(sigma->0) = -385.76398418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412164E+01 (-0.2242697E+00)
number of electron 183.9999954 magnetization
augmentation part 6.2064034 magnetization
Broyden mixing:
rms(total) = 0.42250E+00 rms(broyden)= 0.42246E+00
rms(prec ) = 0.44106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
2.2997 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21749.54924423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34553711
PAW double counting = 17258.28653660 -17113.74590609
entropy T*S EENTRO = 0.02833400
eigenvalues EBANDS = -2330.51081209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33565612 eV
energy without entropy = -384.36399013 energy(sigma->0) = -384.34510079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5581787E+00 (-0.7883999E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1767521 magnetization
Broyden mixing:
rms(total) = 0.12254E+00 rms(broyden)= 0.12225E+00
rms(prec ) = 0.14183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.3132 1.0513 1.0513 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21833.21656069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63255117
PAW double counting = 18961.07721191 -18816.84985585
entropy T*S EENTRO = 0.03892208
eigenvalues EBANDS = -2250.26964458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77747737 eV
energy without entropy = -383.81639946 energy(sigma->0) = -383.79045140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4056522E-01 (-0.4740812E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1668012 magnetization
Broyden mixing:
rms(total) = 0.81553E-01 rms(broyden)= 0.81279E-01
rms(prec ) = 0.98120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.2534 1.4435 1.0407 1.0407 0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21848.21282669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02058983
PAW double counting = 19007.99303395 -18863.73436222
entropy T*S EENTRO = 0.03400293
eigenvalues EBANDS = -2235.64724853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73691216 eV
energy without entropy = -383.77091508 energy(sigma->0) = -383.74824647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3471902E-01 (-0.2396343E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1651158 magnetization
Broyden mixing:
rms(total) = 0.63534E-01 rms(broyden)= 0.63489E-01
rms(prec ) = 0.78338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.2070 1.5980 1.1297 1.1297 0.9205 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21863.24886814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28363812
PAW double counting = 18999.82136257 -18855.50112543
entropy T*S EENTRO = 0.04131947
eigenvalues EBANDS = -2220.90841831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70219314 eV
energy without entropy = -383.74351261 energy(sigma->0) = -383.71596629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2009616E-01 (-0.1145048E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1628706 magnetization
Broyden mixing:
rms(total) = 0.74805E-01 rms(broyden)= 0.74501E-01
rms(prec ) = 0.86362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.4186 2.4186 1.1359 1.1359 0.9658 0.5951 0.5951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21880.62895001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59949985
PAW double counting = 18992.10561532 -18847.74364784
entropy T*S EENTRO = 0.04252137
eigenvalues EBANDS = -2203.86703426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68209698 eV
energy without entropy = -383.72461835 energy(sigma->0) = -383.69627077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1367038E-01 (-0.1172750E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1626990 magnetization
Broyden mixing:
rms(total) = 0.51891E-01 rms(broyden)= 0.51621E-01
rms(prec ) = 0.61958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.4567 2.4567 1.1572 1.1572 0.9824 0.6593 0.6593 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21897.43159990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85719736
PAW double counting = 18973.68177890 -18829.26719929
entropy T*S EENTRO = 0.04367974
eigenvalues EBANDS = -2187.36218199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66842659 eV
energy without entropy = -383.71210633 energy(sigma->0) = -383.68298651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1005719E-02 (-0.3197540E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1627919 magnetization
Broyden mixing:
rms(total) = 0.38878E-01 rms(broyden)= 0.38605E-01
rms(prec ) = 0.46661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.6323 2.6323 1.0604 1.0604 1.0628 1.0628 0.5982 0.5982 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21901.32075175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91099354
PAW double counting = 18971.58033493 -18827.16075268
entropy T*S EENTRO = 0.04562157
eigenvalues EBANDS = -2183.53477651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66943231 eV
energy without entropy = -383.71505388 energy(sigma->0) = -383.68463950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2112836E-02 (-0.2677651E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1601164 magnetization
Broyden mixing:
rms(total) = 0.28780E-01 rms(broyden)= 0.28578E-01
rms(prec ) = 0.35389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
3.1617 2.5698 1.2455 1.2455 1.0957 1.0957 0.9636 0.5758 0.5758 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21909.80368312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03198768
PAW double counting = 18961.48613555 -18817.05873281
entropy T*S EENTRO = 0.04382781
eigenvalues EBANDS = -2175.18097885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67154515 eV
energy without entropy = -383.71537296 energy(sigma->0) = -383.68615442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9426222E-02 (-0.7213513E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1589250 magnetization
Broyden mixing:
rms(total) = 0.11605E-01 rms(broyden)= 0.11553E-01
rms(prec ) = 0.16344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
3.7188 2.4996 1.7926 1.3736 1.0166 1.0166 0.8950 0.8950 0.5724 0.5724
0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21921.59028203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15345574
PAW double counting = 18946.92207766 -18802.48228723
entropy T*S EENTRO = 0.04597112
eigenvalues EBANDS = -2163.53980521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68097137 eV
energy without entropy = -383.72694249 energy(sigma->0) = -383.69629508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9887097E-02 (-0.4423540E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1580448 magnetization
Broyden mixing:
rms(total) = 0.10013E-01 rms(broyden)= 0.99737E-02
rms(prec ) = 0.12959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
4.2491 2.4739 1.9820 1.2754 1.0373 1.0373 0.9808 0.9808 0.8615 0.5703
0.5703 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21928.66949549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20507185
PAW double counting = 18938.57630041 -18794.13509070
entropy T*S EENTRO = 0.04876328
eigenvalues EBANDS = -2156.52630640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69085847 eV
energy without entropy = -383.73962175 energy(sigma->0) = -383.70711289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7312678E-02 (-0.1977529E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1588350 magnetization
Broyden mixing:
rms(total) = 0.10972E-01 rms(broyden)= 0.10958E-01
rms(prec ) = 0.13376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
4.3786 2.4268 2.1508 1.0728 1.0728 1.2290 1.0142 1.0142 0.7753 0.7753
0.5756 0.5756 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21932.35289766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21341947
PAW double counting = 18933.33454286 -18788.88961113
entropy T*S EENTRO = 0.05200015
eigenvalues EBANDS = -2152.86552342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69817115 eV
energy without entropy = -383.75017130 energy(sigma->0) = -383.71550453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.5000483E-02 (-0.9498069E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1583804 magnetization
Broyden mixing:
rms(total) = 0.11398E-01 rms(broyden)= 0.11385E-01
rms(prec ) = 0.13565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
4.3893 2.4463 2.1548 1.2430 1.0376 1.0376 1.0128 1.0128 0.6951 0.6951
0.5920 0.5920 0.2257 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21934.14335732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21773618
PAW double counting = 18936.15690920 -18791.71303297
entropy T*S EENTRO = 0.05485335
eigenvalues EBANDS = -2151.08617866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70317163 eV
energy without entropy = -383.75802497 energy(sigma->0) = -383.72145608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8751129E-03 (-0.4101596E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1583753 magnetization
Broyden mixing:
rms(total) = 0.10192E-01 rms(broyden)= 0.10190E-01
rms(prec ) = 0.12369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
4.3884 2.4338 2.1747 1.2541 0.9800 0.9800 0.9879 0.9879 0.7697 0.7697
0.5770 0.5770 0.2257 0.5097 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21934.41662178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21630099
PAW double counting = 18936.23977803 -18791.79580353
entropy T*S EENTRO = 0.05566061
eigenvalues EBANDS = -2150.81325967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70404674 eV
energy without entropy = -383.75970736 energy(sigma->0) = -383.72260028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2455636E-03 (-0.3404835E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1583902 magnetization
Broyden mixing:
rms(total) = 0.10662E-01 rms(broyden)= 0.10661E-01
rms(prec ) = 0.12837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
4.3759 2.4126 2.2085 1.2517 0.9664 0.9664 0.9845 0.9845 0.8079 0.8079
0.5736 0.5736 0.6190 0.6190 0.2257 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21934.48447759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21609300
PAW double counting = 18936.64445303 -18792.20040485
entropy T*S EENTRO = 0.05596474
eigenvalues EBANDS = -2150.74581921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70429230 eV
energy without entropy = -383.76025704 energy(sigma->0) = -383.72294722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.6303831E-05 (-0.7170510E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1583902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.56819299
-Hartree energ DENC = -21934.49784687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21597380
PAW double counting = 18936.49222772 -18792.04810276
entropy T*S EENTRO = 0.05603363
eigenvalues EBANDS = -2150.73247011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70428600 eV
energy without entropy = -383.76031963 energy(sigma->0) = -383.72296388
--------------------------------------------------------------------------------------------------------
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 -57.2874 2 -57.3100 3 -57.4133 4 -57.9598 5 -57.8721
6 -58.2801 7 -92.9600 8 -92.9941 9 -93.2033 10 -93.0183
11 -92.9936 12 -93.5809 13 -93.8543 14 -93.3913 15 -93.0538
16 -93.0855 17 -79.2383 18 -79.7734 19 -79.9406 20 -79.5525
21 -80.0518 22 -80.1234 23 -80.8152 24 -80.5359 25 -72.1957
26 -72.4120 27 -72.5461 28 -72.1420 29 -72.5005 30 -72.4888
31 -41.4004 32 -41.3141 33 -43.3530 34 -41.1396 35 -41.1003
36 -41.1569 37 -41.2389 38 -41.2264 39 -41.2298 40 -44.2619
41 -43.7624 42 -39.9639 43 -39.8753 44 -40.0302 45 -40.0171
46 -39.9430 47 -40.0058 48 -43.0915 49 -43.1038 50 -43.2138
51 -43.2271 52 -42.0546 53 -41.9806 54 -43.9339 55 -41.6647
56 -41.6290 57 -41.7069 58 -42.0900 59 -42.0607 60 -42.0379
61 -45.1214 62 -44.9556 63 -40.1589 64 -40.1135 65 -40.1155
66 -40.0859 67 -40.0464 68 -40.0142 69 -43.2860 70 -43.2443
71 -43.2087 72 -43.2285
E-fermi : -5.4041 XC(G=0): -1.1823 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3353 2.00000
2 -24.8028 2.00000
3 -24.5587 2.00000
4 -24.4399 2.00000
5 -24.0394 2.00000
6 -24.0248 2.00000
7 -23.8269 2.00000
8 -23.4900 2.00000
9 -20.7430 2.00000
10 -20.7128 2.00000
11 -20.5854 2.00000
12 -20.5367 2.00000
13 -19.7903 2.00000
14 -19.7488 2.00000
15 -17.5674 2.00000
16 -17.0958 2.00000
17 -16.8548 2.00000
18 -16.6945 2.00000
19 -16.3718 2.00000
20 -16.0542 2.00000
21 -14.1239 2.00000
22 -13.7278 2.00000
23 -13.5772 2.00000
24 -12.9863 2.00000
25 -12.9559 2.00000
26 -12.8820 2.00000
27 -12.7845 2.00000
28 -12.5868 2.00000
29 -12.2904 2.00000
30 -12.0331 2.00000
31 -11.7840 2.00000
32 -11.6860 2.00000
33 -11.6490 2.00000
34 -11.6282 2.00000
35 -11.5336 2.00000
36 -11.5104 2.00000
37 -10.8865 2.00000
38 -10.5371 2.00000
39 -10.5173 2.00000
40 -10.3376 2.00000
41 -10.1282 2.00000
42 -10.0093 2.00000
43 -9.8716 2.00000
44 -9.8218 2.00000
45 -9.7803 2.00000
46 -9.7353 2.00000
47 -9.6736 2.00000
48 -9.6227 2.00000
49 -9.4723 2.00000
50 -9.4580 2.00000
51 -9.3979 2.00000
52 -9.2966 2.00000
53 -9.1990 2.00000
54 -9.1184 2.00000
55 -9.0769 2.00000
56 -8.9989 2.00000
57 -8.8518 2.00000
58 -8.7960 2.00000
59 -8.7780 2.00000
60 -8.6155 2.00000
61 -8.5932 2.00000
62 -8.4943 2.00000
63 -8.3672 2.00000
64 -8.2860 2.00000
65 -8.2611 2.00000
66 -8.1837 2.00000
67 -8.1226 2.00000
68 -7.9330 2.00000
69 -7.8324 2.00000
70 -7.7168 2.00000
71 -7.5862 2.00000
72 -7.5302 2.00000
73 -7.5213 2.00000
74 -7.4399 2.00000
75 -7.4240 2.00000
76 -7.3055 2.00000
77 -7.1775 2.00000
78 -7.1541 2.00000
79 -7.0121 2.00000
80 -6.9965 2.00000
81 -6.8356 2.00000
82 -6.6530 2.00000
83 -6.5286 2.00000
84 -6.4114 2.00000
85 -6.3130 2.00000
86 -6.2611 2.00000
87 -6.2351 2.00000
88 -5.7934 2.01893
89 -5.6881 2.06204
90 -5.6035 2.04962
91 -5.5728 2.00076
92 -5.5308 1.86865
93 -1.0540 -0.00000
94 -0.5634 -0.00000
95 -0.4638 -0.00000
96 -0.3901 -0.00000
97 -0.3498 -0.00000
98 -0.2382 -0.00000
99 -0.1480 -0.00000
100 0.0571 0.00000
101 0.0907 0.00000
102 0.1375 0.00000
103 0.1819 0.00000
104 0.2348 0.00000
105 0.2702 0.00000
106 0.2957 0.00000
107 0.3358 0.00000
108 0.4033 0.00000
109 0.4295 0.00000
110 0.4679 0.00000
111 0.4719 0.00000
112 0.5198 0.00000
113 0.5387 0.00000
114 0.5641 0.00000
115 0.5948 0.00000
116 0.6331 0.00000
117 0.6522 0.00000
118 0.6747 0.00000
119 0.7265 0.00000
120 0.7354 0.00000
121 0.7958 0.00000
122 0.8048 0.00000
123 0.8731 0.00000
124 0.8838 0.00000
125 0.8966 0.00000
126 0.9247 0.00000
127 0.9413 0.00000
128 0.9609 0.00000
129 0.9872 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
10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405
-0.002 -0.003 8.416 0.004 -0.002 -18.603 -0.008 0.004
0.009 0.012 0.004 8.407 0.003 -0.008 -18.586 -0.007
0.005 0.006 -0.002 0.003 8.405 0.004 -0.007 -18.581
total augmentation occupancy for first ion, spin component: 1
7.276 -3.086 0.058 -0.175 -0.108 0.008 -0.027 -0.017
-3.086 1.334 -0.042 0.140 0.082 -0.004 0.015 0.009
0.058 -0.042 1.591 -0.002 0.001 0.139 0.005 -0.003
-0.175 0.140 -0.002 1.598 -0.007 0.005 0.129 0.003
-0.108 0.082 0.001 -0.007 1.599 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-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 4830.92089 5211.31525 5552.31965 1999.89275 932.42428 -2158.08780
Hartree 6591.63577 7287.68365 8062.28546 1725.62537 761.29807 -1977.99420
E(xc) -723.05048 -723.78491 -724.96331 0.69307 0.41536 -0.18617
Local -13356.42224-14476.41009-15650.79970 -3698.53407 -1666.50817 4140.87529
n-local -65.00187 -63.19556 -66.68809 0.79830 0.45427 0.52634
augment 8.16043 9.83238 13.58011 -1.45763 -1.08294 -0.17760
Kinetic 2689.61940 2730.51352 2789.91171 -27.09314 -26.75457 -4.86210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3753639 -11.2830114 -11.5914200 -0.0753427 0.2462992 0.0937676
in kB -2.0250389 -2.0085984 -2.0635012 -0.0134125 0.0438461 0.0166925
external PRESSURE = -2.0323795 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 -.282E+02 0.113E+03 -.109E+03 0.275E+02 -.110E+03 -.149E+01 0.653E+00 -.303E+01 -.375E-01 -.566E-03 -.294E-01
-.535E+01 0.156E+03 -.735E+02 0.430E+01 -.153E+03 0.726E+02 0.107E+01 -.290E+01 0.874E+00 -.505E-01 -.444E-01 0.261E-01
0.106E+02 0.129E+03 0.256E+02 -.121E+02 -.126E+03 -.250E+02 0.154E+01 -.255E+01 -.505E+00 -.148E-01 -.132E-01 -.123E-01
-.176E+03 -.217E+02 0.528E+02 0.173E+03 0.219E+02 -.506E+02 0.293E+01 -.230E+00 -.217E+01 0.356E-02 0.540E-01 0.846E-02
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-.119E+03 -.948E+02 -.136E+03 0.118E+03 0.941E+02 0.134E+03 0.911E+00 0.671E+00 0.268E+01 0.672E-02 0.252E-01 0.174E-01
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0.259E+02 -.494E+02 -.380E+02 -.260E+02 0.513E+02 0.405E+02 0.504E-01 -.186E+01 -.246E+01 -.228E-01 -.200E-01 0.210E-02
0.536E+02 -.401E+02 0.319E+02 -.553E+02 0.412E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.111E-01 -.123E-01 0.135E-01
0.221E+02 0.527E+02 -.278E+02 -.225E+02 -.558E+02 0.282E+02 0.421E+00 0.304E+01 -.492E+00 -.816E-02 0.269E-01 -.611E-02
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0.476E+02 0.504E+02 -.462E+01 -.499E+02 -.522E+02 0.541E+01 0.231E+01 0.188E+01 -.804E+00 0.323E-02 0.154E-01 0.112E-01
-.314E+02 -.276E+01 0.686E+02 0.371E+02 0.473E+01 -.725E+02 -.576E+01 -.198E+01 0.388E+01 0.118E-01 0.708E-02 -.787E-02
0.877E+02 -.224E+02 0.491E+02 -.936E+02 0.256E+02 -.515E+02 0.596E+01 -.323E+01 0.240E+01 -.255E-01 0.151E-01 0.415E-03
0.331E+02 -.792E+02 -.319E+02 -.333E+02 0.863E+02 0.336E+02 0.174E+00 -.700E+01 -.169E+01 0.366E-02 -.604E-01 -.135E-01
0.926E+02 0.174E+02 0.230E+02 -.986E+02 -.194E+02 -.265E+02 0.596E+01 0.199E+01 0.346E+01 0.531E-01 0.145E-01 0.274E-01
-.967E+02 0.146E+02 -.748E+01 0.101E+03 -.164E+02 0.877E+01 -.480E+01 0.177E+01 -.129E+01 0.236E-02 0.158E-01 0.412E-02
-.352E+02 -.944E+01 0.826E+02 0.352E+02 0.947E+01 -.879E+02 0.624E-01 -.481E-01 0.529E+01 0.521E-03 0.145E-01 -.115E-02
0.175E+02 -.934E+02 0.946E+01 -.171E+02 0.101E+03 -.100E+02 -.394E+00 -.781E+01 0.546E+00 0.342E-03 0.869E-02 0.734E-03
-.770E+02 0.363E+02 -.384E+02 0.817E+02 -.390E+02 0.386E+02 -.468E+01 0.263E+01 -.259E+00 -.752E-03 0.848E-02 0.162E-01
0.177E+02 0.479E+02 -.561E+02 -.215E+02 -.514E+02 0.576E+02 0.382E+01 0.350E+01 -.153E+01 -.148E-02 0.388E-02 0.133E-01
-.227E+02 -.316E+02 -.763E+02 0.228E+02 0.355E+02 0.800E+02 -.128E+00 -.391E+01 -.366E+01 0.147E-02 0.639E-02 0.123E-01
-.137E+02 -.760E+02 -.407E+02 0.130E+02 0.812E+02 0.421E+02 0.758E+00 -.511E+01 -.140E+01 0.270E-03 0.817E-02 0.413E-02
-.851E+02 -.580E+01 -.327E+02 0.904E+02 0.468E+01 0.335E+02 -.521E+01 0.111E+01 -.748E+00 0.548E-02 0.545E-02 0.467E-02
0.269E+01 0.643E+01 -.701E+02 -.546E+01 -.939E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 0.741E-03 0.546E-02 0.775E-02
0.433E+02 -.121E+03 0.799E+01 -.462E+02 0.129E+03 -.843E+01 0.288E+01 -.779E+01 0.441E+00 -.790E-03 0.125E-01 0.258E-03
-.811E+02 -.955E+02 -.180E+02 0.858E+02 0.102E+03 0.210E+02 -.470E+01 -.617E+01 -.298E+01 0.452E-02 0.920E-02 0.247E-03
0.333E+02 0.690E+01 0.467E+02 -.363E+02 -.694E+01 -.476E+02 0.295E+01 0.449E-01 0.903E+00 -.165E-01 -.212E-02 -.120E-01
-.318E+02 -.616E+01 0.639E+02 0.336E+02 0.682E+01 -.663E+02 -.182E+01 -.667E+00 0.241E+01 -.164E-01 0.115E-01 -.210E-01
-.140E+02 0.543E+02 -.348E+02 0.152E+02 -.564E+02 0.367E+02 -.118E+01 0.211E+01 -.191E+01 -.199E-01 -.163E-01 0.154E-02
0.294E+02 0.203E+02 -.221E+02 -.317E+02 -.187E+02 0.235E+02 0.232E+01 -.157E+01 -.139E+01 -.138E-01 -.125E-01 -.422E-02
-.375E+02 0.235E+02 -.495E+02 0.381E+02 -.233E+02 0.525E+02 -.571E+00 -.223E+00 -.300E+01 -.634E-02 -.732E-02 0.290E-01
-.325E+02 0.596E+02 0.878E+01 0.328E+02 -.625E+02 -.961E+01 -.281E+00 0.293E+01 0.847E+00 -.999E-02 -.306E-01 -.189E-02
-.751E+02 -.489E+02 -.252E+02 0.780E+02 0.545E+02 0.284E+02 -.293E+01 -.571E+01 -.325E+01 0.238E-01 0.338E-01 0.150E-01
-.472E+02 0.551E+01 0.873E+02 0.479E+02 -.517E+01 -.943E+02 -.705E+00 -.348E+00 0.713E+01 0.888E-02 0.345E-02 -.460E-01
0.587E+02 -.423E+01 0.621E+02 -.636E+02 0.755E+01 -.665E+02 0.486E+01 -.327E+01 0.430E+01 -.110E-01 -.116E-01 -.651E-02
-.322E+02 0.787E+02 0.510E+02 0.360E+02 -.840E+02 -.547E+02 -.370E+01 0.515E+01 0.356E+01 -.192E-01 -.693E-02 -.468E-02
-----------------------------------------------------------------------------------------------
-.102E+03 -.614E+02 0.483E+01 0.639E-12 -.995E-13 0.369E-12 0.103E+03 0.612E+02 -.524E+01 -.153E+01 0.194E+00 0.389E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80301 11.02752 6.20498 -0.040394 -0.005685 0.017571
10.66849 8.79085 8.38583 -0.028708 0.028800 -0.006596
13.58605 9.63595 5.92305 -0.020325 0.002691 0.008862
18.92190 12.82286 5.23977 -0.005361 0.006619 0.002433
17.95722 10.93614 7.52403 -0.011097 0.007290 -0.002153
19.29962 14.93389 7.54455 -0.000457 0.000226 0.000723
10.10091 10.49569 7.86462 0.092346 0.026940 0.017027
12.65100 11.24232 6.14231 0.040041 -0.007727 -0.005640
6.94145 10.55220 8.37733 0.029728 0.123848 -0.033147
5.67995 8.82542 10.50323 0.070554 -0.056130 0.067455
6.36466 7.63921 7.76498 0.005169 -0.049581 -0.018609
17.62769 11.57443 5.79979 0.022035 -0.027333 -0.017773
18.75273 14.59319 5.78740 0.002047 -0.002376 -0.001524
17.46116 9.07754 3.69729 0.047771 -0.085958 0.011133
16.52861 6.38849 4.69670 0.068415 0.080670 0.018351
19.47434 7.01117 4.72468 0.116168 0.031553 -0.088393
10.49718 11.63207 9.00431 -0.072539 -0.049917 -0.015861
8.45263 10.46135 7.75615 -0.047357 -0.010280 0.002692
13.04014 11.94062 7.62611 -0.021697 -0.018554 -0.002107
13.04559 12.26992 4.89684 -0.000747 -0.014226 0.010717
16.12305 12.29486 5.71585 -0.025121 -0.001032 -0.000278
17.64620 10.28486 4.79178 -0.016092 0.052823 0.033224
17.10718 14.88943 5.61661 -0.007126 0.002013 0.003802
19.58441 15.58146 4.73912 -0.010656 -0.005832 -0.001387
6.35243 8.99285 8.89140 -0.014947 -0.041858 0.003031
6.18386 8.06410 6.10901 -0.020329 0.034194 -0.008254
4.16658 9.60385 10.80759 -0.018776 0.007871 -0.020854
17.83914 7.51601 4.34445 -0.153163 -0.012843 -0.020891
20.70416 7.93598 3.95744 0.026437 0.038078 -0.029949
15.81219 5.52576 3.38976 0.024829 0.059776 0.158266
10.50317 10.31239 5.42032 0.007149 0.001808 -0.003133
10.33504 11.99488 5.94933 0.008682 -0.009305 -0.002057
11.39339 11.99741 8.86202 0.049799 0.015730 -0.008356
10.40708 8.02052 7.64509 -0.000517 -0.014872 -0.006008
10.19567 8.51474 9.34056 -0.002301 -0.007787 0.005080
11.75798 8.76627 8.53629 0.008506 -0.003665 0.003735
14.66845 9.82662 5.87791 0.009259 -0.010662 0.007546
13.29907 9.15006 4.97793 0.001431 -0.008293 0.004148
13.39872 8.92581 6.74095 -0.001194 -0.011082 0.007093
13.96285 12.23120 7.71711 0.023464 0.000342 0.007201
14.00608 12.31452 4.72960 0.018687 -0.006387 0.004778
6.89235 11.43905 9.58062 0.002871 -0.008982 -0.010497
6.07429 11.11624 7.30259 0.003394 -0.009764 0.011284
5.48009 7.36278 10.71759 0.007680 0.018039 -0.006978
6.62600 9.40964 11.49500 0.000687 -0.001805 -0.019570
7.66265 6.90521 7.85181 -0.010710 0.011938 0.005849
5.23566 6.74770 8.16476 0.000313 0.016465 -0.004111
6.99443 8.35613 5.56921 -0.005188 -0.002486 0.002412
5.34437 8.53260 5.77593 0.023744 -0.009233 0.006913
4.14243 10.59647 11.03056 0.002793 0.032171 0.014297
3.32539 9.32839 10.30459 -0.017383 -0.011232 -0.005509
19.92398 12.45607 5.52101 -0.003019 -0.002656 -0.001675
18.89880 12.83954 4.13501 -0.002543 -0.001475 -0.001477
16.19834 13.27603 5.64836 -0.001323 0.017362 -0.001358
18.92063 10.40507 7.56754 -0.006199 0.000064 0.000091
17.17408 10.22640 7.83058 -0.011282 0.000598 0.001359
17.98452 11.74826 8.26643 -0.008736 0.003345 -0.002040
19.14223 15.98948 7.81758 0.000141 -0.003920 -0.000900
20.36741 14.70550 7.68483 -0.002911 -0.001165 -0.001486
18.73018 14.32319 8.26132 0.000675 0.000562 -0.001109
16.79386 15.80643 5.57202 -0.002590 -0.001128 0.000771
20.12308 16.29387 5.11529 0.001716 0.006161 0.000379
16.03273 9.03536 3.26579 -0.017168 -0.002927 -0.009379
18.33904 9.39952 2.53646 -0.005741 0.007518 -0.003771
17.12737 5.37443 5.61486 -0.008159 -0.007623 -0.003351
15.42384 7.14557 5.34668 -0.005655 -0.015115 -0.008861
19.75283 7.13287 6.18680 0.001285 0.002721 0.016184
19.59149 5.58233 4.30258 -0.013050 0.014024 0.014205
21.10805 8.75057 4.41209 -0.041788 -0.050858 -0.033352
20.79630 7.99294 2.94513 -0.014049 -0.002325 0.107069
15.14543 5.98814 2.78106 -0.088521 0.045653 -0.084288
16.33478 4.81857 2.88514 0.067103 -0.103812 -0.082998
-----------------------------------------------------------------------------------
total drift: 0.006043 -0.000430 -0.019855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7042860011 eV
energy without entropy= -383.7603196314 energy(sigma->0) = -383.72296388
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.958 0.332 1.956
8 0.673 0.961 0.316 1.951
9 0.673 0.966 0.275 1.914
10 0.679 0.981 0.235 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.915
15 0.678 0.981 0.236 1.895
16 0.679 0.980 0.241 1.899
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.941 0.011 4.198
21 1.243 2.946 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.206
24 1.245 2.945 0.010 4.200
25 0.976 2.186 0.006 3.168
26 0.962 2.242 0.014 3.218
27 0.965 2.225 0.014 3.204
28 0.974 2.198 0.006 3.178
29 0.958 2.247 0.013 3.219
30 0.964 2.239 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
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 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 236.833
User time (sec): 233.190
System time (sec): 3.643
Elapsed time (sec): 236.876
Maximum memory used (kb): 2811300.
Average memory used (kb): N/A
Minor page faults: 191904
Major page faults: 0
Voluntary context switches: 2840