iterations/neb0_image03_iter16_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 01:22:17
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.02 69 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352972260 0.550244250 0.422168260
0.365556000 0.441266000 0.568641450
0.457237820 0.534866620 0.411684960
0.589012170 0.332408230 0.309712020
0.525008500 0.374579790 0.463338680
0.512159350 0.232706440 0.268169870
0.333907560 0.517230510 0.533236390
0.408174420 0.592452110 0.417943030
0.228658000 0.500867950 0.555893530
0.172984020 0.417843130 0.679122830
0.224607550 0.352147350 0.523340260
0.584247110 0.365906660 0.426734270
0.573044150 0.243329370 0.291748030
0.650610680 0.485779140 0.460368760
0.641521730 0.594539640 0.597755990
0.611172890 0.620557350 0.408357750
0.337176320 0.577519380 0.608493500
0.281017850 0.495318730 0.525246930
0.409819540 0.636745760 0.513118390
0.408500390 0.643392240 0.330189080
0.612914570 0.316894300 0.494736750
0.606868220 0.441015020 0.431691570
0.588242600 0.204696070 0.386054940
0.602737130 0.206271550 0.211896580
0.209037570 0.422145840 0.587314210
0.225828230 0.364610020 0.409772060
0.125474220 0.466183640 0.672015090
0.635087380 0.566853180 0.487407570
0.622289200 0.601315470 0.298587150
0.694326950 0.614340890 0.634136070
0.352520960 0.509810540 0.372134940
0.328012520 0.587372260 0.400169830
0.360945120 0.609661110 0.595419130
0.362225590 0.400271690 0.520138440
0.352885530 0.423200160 0.633146530
0.401268800 0.452244560 0.576905450
0.489037090 0.562449450 0.410965160
0.455813900 0.504234360 0.350759740
0.458176150 0.500713010 0.469117020
0.435035740 0.666130840 0.523364380
0.436855210 0.652087350 0.301407280
0.222898140 0.546522130 0.633889120
0.203165010 0.527428160 0.478180330
0.160110390 0.346133160 0.687318910
0.196027770 0.442162340 0.761032590
0.270526190 0.330452130 0.548247410
0.191482820 0.298728210 0.543663860
0.252284640 0.388522950 0.381802840
0.197347590 0.375205940 0.375748700
0.125291920 0.513780630 0.695761670
0.102805550 0.460196300 0.622236430
0.569597950 0.364175350 0.263762820
0.624336310 0.337552700 0.290125430
0.611315630 0.269759140 0.477216070
0.505930430 0.407542200 0.418736730
0.523755920 0.396122610 0.530814440
0.508193050 0.325695440 0.465691210
0.502849380 0.179589340 0.263539180
0.502899630 0.256864170 0.204808290
0.491746930 0.255594100 0.320933610
0.591043990 0.156367330 0.383797230
0.589564930 0.202318030 0.153127050
0.672632380 0.457061970 0.541028980
0.682323420 0.485437460 0.383696570
0.614066210 0.656649890 0.604400880
0.625218600 0.541586030 0.659469280
0.561420550 0.619771330 0.416053690
0.628172440 0.689398480 0.426455640
0.605917550 0.562880500 0.268764200
0.653856340 0.604836340 0.274529340
0.715754370 0.577129490 0.651954700
0.711324940 0.653460560 0.606895250
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)
0.35297226 0.55024425 0.42216826
0.36555600 0.44126600 0.56864145
0.45723782 0.53486662 0.41168496
0.58901217 0.33240823 0.30971202
0.52500850 0.37457979 0.46333868
0.51215935 0.23270644 0.26816987
0.33390756 0.51723051 0.53323639
0.40817442 0.59245211 0.41794303
0.22865800 0.50086795 0.55589353
0.17298402 0.41784313 0.67912283
0.22460755 0.35214735 0.52334026
0.58424711 0.36590666 0.42673427
0.57304415 0.24332937 0.29174803
0.65061068 0.48577914 0.46036876
0.64152173 0.59453964 0.59775599
0.61117289 0.62055735 0.40835775
0.33717632 0.57751938 0.60849350
0.28101785 0.49531873 0.52524693
0.40981954 0.63674576 0.51311839
0.40850039 0.64339224 0.33018908
0.61291457 0.31689430 0.49473675
0.60686822 0.44101502 0.43169157
0.58824260 0.20469607 0.38605494
0.60273713 0.20627155 0.21189658
0.20903757 0.42214584 0.58731421
0.22582823 0.36461002 0.40977206
0.12547422 0.46618364 0.67201509
0.63508738 0.56685318 0.48740757
0.62228920 0.60131547 0.29858715
0.69432695 0.61434089 0.63413607
0.35252096 0.50981054 0.37213494
0.32801252 0.58737226 0.40016983
0.36094512 0.60966111 0.59541913
0.36222559 0.40027169 0.52013844
0.35288553 0.42320016 0.63314653
0.40126880 0.45224456 0.57690545
0.48903709 0.56244945 0.41096516
0.45581390 0.50423436 0.35075974
0.45817615 0.50071301 0.46911702
0.43503574 0.66613084 0.52336438
0.43685521 0.65208735 0.30140728
0.22289814 0.54652213 0.63388912
0.20316501 0.52742816 0.47818033
0.16011039 0.34613316 0.68731891
0.19602777 0.44216234 0.76103259
0.27052619 0.33045213 0.54824741
0.19148282 0.29872821 0.54366386
0.25228464 0.38852295 0.38180284
0.19734759 0.37520594 0.37574870
0.12529192 0.51378063 0.69576167
0.10280555 0.46019630 0.62223643
0.56959795 0.36417535 0.26376282
0.62433631 0.33755270 0.29012543
0.61131563 0.26975914 0.47721607
0.50593043 0.40754220 0.41873673
0.52375592 0.39612261 0.53081444
0.50819305 0.32569544 0.46569121
0.50284938 0.17958934 0.26353918
0.50289963 0.25686417 0.20480829
0.49174693 0.25559410 0.32093361
0.59104399 0.15636733 0.38379723
0.58956493 0.20231803 0.15312705
0.67263238 0.45706197 0.54102898
0.68232342 0.48543746 0.38369657
0.61406621 0.65664989 0.60440088
0.62521860 0.54158603 0.65946928
0.56142055 0.61977133 0.41605369
0.62817244 0.68939848 0.42645564
0.60591755 0.56288050 0.26876420
0.65385634 0.60483634 0.27452934
0.71575437 0.57712949 0.65195470
0.71132494 0.65346056 0.60689525
position of ions in cartesian coordinates (Angst):
10.58916780 11.00488500 6.33252390
10.96668000 8.82532000 8.52962175
13.71713460 10.69733240 6.17527440
17.67036510 6.64816460 4.64568030
15.75025500 7.49159580 6.95008020
15.36478050 4.65412880 4.02254805
10.01722680 10.34461020 7.99854585
12.24523260 11.84904220 6.26914545
6.85974000 10.01735900 8.33840295
5.18952060 8.35686260 10.18684245
6.73822650 7.04294700 7.85010390
17.52741330 7.31813320 6.40101405
17.19132450 4.86658740 4.37622045
19.51832040 9.71558280 6.90553140
19.24565190 11.89079280 8.96633985
18.33518670 12.41114700 6.12536625
10.11528960 11.55038760 9.12740250
8.43053550 9.90637460 7.87870395
12.29458620 12.73491520 7.69677585
12.25501170 12.86784480 4.95283620
18.38743710 6.33788600 7.42105125
18.20604660 8.82030040 6.47537355
17.64727800 4.09392140 5.79082410
18.08211390 4.12543100 3.17844870
6.27112710 8.44291680 8.80971315
6.77484690 7.29220040 6.14658090
3.76422660 9.32367280 10.08022635
19.05262140 11.33706360 7.31111355
18.66867600 12.02630940 4.47880725
20.82980850 12.28681780 9.51204105
10.57562880 10.19621080 5.58202410
9.84037560 11.74744520 6.00254745
10.82835360 12.19322220 8.93128695
10.86676770 8.00543380 7.80207660
10.58656590 8.46400320 9.49719795
12.03806400 9.04489120 8.65358175
14.67111270 11.24898900 6.16447740
13.67441700 10.08468720 5.26139610
13.74528450 10.01426020 7.03675530
13.05107220 13.32261680 7.85046570
13.10565630 13.04174700 4.52110920
6.68694420 10.93044260 9.50833680
6.09495030 10.54856320 7.17270495
4.80331170 6.92266320 10.30978365
5.88083310 8.84324680 11.41548885
8.11578570 6.60904260 8.22371115
5.74448460 5.97456420 8.15495790
7.56853920 7.77045900 5.72704260
5.92042770 7.50411880 5.63623050
3.75875760 10.27561260 10.43642505
3.08416650 9.20392600 9.33354645
17.08793850 7.28350700 3.95644230
18.73008930 6.75105400 4.35188145
18.33946890 5.39518280 7.15824105
15.17791290 8.15084400 6.28105095
15.71267760 7.92245220 7.96221660
15.24579150 6.51390880 6.98536815
15.08548140 3.59178680 3.95308770
15.08698890 5.13728340 3.07212435
14.75240790 5.11188200 4.81400415
17.73131970 3.12734660 5.75695845
17.68694790 4.04636060 2.29690575
20.17897140 9.14123940 8.11543470
20.46970260 9.70874920 5.75544855
18.42198630 13.13299780 9.06601320
18.75655800 10.83172060 9.89203920
16.84261650 12.39542660 6.24080535
18.84517320 13.78796960 6.39683460
18.17752650 11.25761000 4.03146300
19.61569020 12.09672680 4.11794010
21.47263110 11.54258980 9.77932050
21.33974820 13.06921120 9.10342875
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2397
Maximum index for augmentation-charges 4256 (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 : 306
total energy-change (2. order) : 0.1618512E+04 (-0.4227552E+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 = 14649.98677033
-Hartree energ DENC = -20168.30651170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68859149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02688863
eigenvalues EBANDS = -932.67944147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.51247221 eV
energy without entropy = 1618.53936083 energy(sigma->0) = 1618.52143508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320895E+04 (-0.1243642E+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 = 14649.98677033
-Hartree energ DENC = -20168.30651170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68859149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066444
eigenvalues EBANDS = -2253.65217211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.61729464 eV
energy without entropy = 297.56663020 energy(sigma->0) = 297.60040650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549794E+03 (-0.6513730E+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 = 14649.98677033
-Hartree energ DENC = -20168.30651170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68859149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01754315
eigenvalues EBANDS = -2908.59843831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36209286 eV
energy without entropy = -357.37963601 energy(sigma->0) = -357.36794058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7606322E+02 (-0.7574452E+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 = 14649.98677033
-Hartree energ DENC = -20168.30651170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68859149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036579
eigenvalues EBANDS = -2984.67447980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42531170 eV
energy without entropy = -433.45567750 energy(sigma->0) = -433.43543364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738797E+01 (-0.1736592E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2980259 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42659E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20168.30651170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68859149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03059028
eigenvalues EBANDS = -2986.41350120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16410862 eV
energy without entropy = -435.19469890 energy(sigma->0) = -435.17430538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606713E+02 (-0.1514327E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3940904 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20595.44701253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05669208
PAW double counting = 10129.15699582 -9983.67726479
entropy T*S EENTRO = 0.04234860
eigenvalues EBANDS = -2533.45721483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09697973 eV
energy without entropy = -389.13932832 energy(sigma->0) = -389.11109593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3498789E+01 (-0.1232572E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1022728 magnetization
Broyden mixing:
rms(total) = 0.10435E+01 rms(broyden)= 0.10432E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20734.86035682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23271885
PAW double counting = 15027.15226674 -14882.38589234
entropy T*S EENTRO = 0.04326399
eigenvalues EBANDS = -2398.00866685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59819051 eV
energy without entropy = -385.64145450 energy(sigma->0) = -385.61261184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446765E+01 (-0.2512682E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1982811 magnetization
Broyden mixing:
rms(total) = 0.43003E+00 rms(broyden)= 0.42996E+00
rms(prec ) = 0.44848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.2648 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20805.81490301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24662875
PAW double counting = 17262.64402884 -17118.08990733
entropy T*S EENTRO = 0.02663592
eigenvalues EBANDS = -2329.39238416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15142506 eV
energy without entropy = -384.17806098 energy(sigma->0) = -384.16030370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5725703E+00 (-0.6170354E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1689881 magnetization
Broyden mixing:
rms(total) = 0.96867E-01 rms(broyden)= 0.96793E-01
rms(prec ) = 0.11662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
2.2794 1.0303 1.0303 1.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20885.91386373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41897067
PAW double counting = 18933.18045906 -18788.92787391
entropy T*S EENTRO = 0.03508602
eigenvalues EBANDS = -2252.60010880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57885477 eV
energy without entropy = -383.61394079 energy(sigma->0) = -383.59055011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5727318E-01 (-0.1407126E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1559156 magnetization
Broyden mixing:
rms(total) = 0.78342E-01 rms(broyden)= 0.78250E-01
rms(prec ) = 0.93269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
2.2542 1.3199 0.9990 0.9990 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20907.84538941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03535714
PAW double counting = 19011.19848529 -18866.89877116
entropy T*S EENTRO = 0.04433659
eigenvalues EBANDS = -2231.28407596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52158158 eV
energy without entropy = -383.56591818 energy(sigma->0) = -383.53636045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1019237E-01 (-0.1206948E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1542526 magnetization
Broyden mixing:
rms(total) = 0.87479E-01 rms(broyden)= 0.87199E-01
rms(prec ) = 0.10431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.1776 1.6034 1.1383 1.1383 0.9162 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20916.57766913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18971124
PAW double counting = 19001.78677409 -18857.44612610
entropy T*S EENTRO = 0.04321069
eigenvalues EBANDS = -2222.73576593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51138921 eV
energy without entropy = -383.55459990 energy(sigma->0) = -383.52579277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1962087E-01 (-0.1536200E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1562274 magnetization
Broyden mixing:
rms(total) = 0.48340E-01 rms(broyden)= 0.47924E-01
rms(prec ) = 0.61763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.2808 2.2808 1.1133 1.1133 0.9363 0.9363 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20927.97903487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39628202
PAW double counting = 18990.83711466 -18846.44878097
entropy T*S EENTRO = 0.04312539
eigenvalues EBANDS = -2211.56895049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49176834 eV
energy without entropy = -383.53489372 energy(sigma->0) = -383.50614346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1037827E-01 (-0.4333631E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1546756 magnetization
Broyden mixing:
rms(total) = 0.42517E-01 rms(broyden)= 0.42396E-01
rms(prec ) = 0.52163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.2732 2.2732 1.1612 1.1612 0.9432 0.9432 0.4115 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20945.20798088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72507453
PAW double counting = 18986.71823092 -18842.28691073
entropy T*S EENTRO = 0.04218008
eigenvalues EBANDS = -2194.70045992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48139006 eV
energy without entropy = -383.52357014 energy(sigma->0) = -383.49545009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5475097E-03 (-0.3583610E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1520711 magnetization
Broyden mixing:
rms(total) = 0.24128E-01 rms(broyden)= 0.23961E-01
rms(prec ) = 0.33896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.8212 2.6266 1.0435 1.0435 1.0652 1.0652 0.8056 0.3696 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20949.52952705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80160354
PAW double counting = 18987.18651882 -18842.75314376
entropy T*S EENTRO = 0.04138721
eigenvalues EBANDS = -2190.45615724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48084255 eV
energy without entropy = -383.52222976 energy(sigma->0) = -383.49463829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2026098E-02 (-0.1285489E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1509623 magnetization
Broyden mixing:
rms(total) = 0.16161E-01 rms(broyden)= 0.16122E-01
rms(prec ) = 0.23254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
3.2553 2.4759 1.3234 1.3234 1.1257 1.1257 1.0296 0.7886 0.3401 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20962.05908610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98233694
PAW double counting = 18962.34443570 -18817.88198945
entropy T*S EENTRO = 0.04016048
eigenvalues EBANDS = -2178.13720215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48286865 eV
energy without entropy = -383.52302913 energy(sigma->0) = -383.49625548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1469554E-01 (-0.8572949E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1491553 magnetization
Broyden mixing:
rms(total) = 0.99348E-02 rms(broyden)= 0.99261E-02
rms(prec ) = 0.14366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
3.9285 2.4934 1.9106 1.2290 1.0121 1.0121 0.9812 0.9812 0.8367 0.2569
0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20972.63907504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09083198
PAW double counting = 18951.30589768 -18806.84070278
entropy T*S EENTRO = 0.03951763
eigenvalues EBANDS = -2167.68250960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49756420 eV
energy without entropy = -383.53708183 energy(sigma->0) = -383.51073674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1048904E-01 (-0.4053004E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1486210 magnetization
Broyden mixing:
rms(total) = 0.10859E-01 rms(broyden)= 0.10836E-01
rms(prec ) = 0.13109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
4.7619 2.4750 2.2533 1.2142 1.2142 1.1654 1.1654 0.9287 0.8378 0.8378
0.2569 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20979.51526351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13626417
PAW double counting = 18935.12427693 -18790.65501905
entropy T*S EENTRO = 0.03939473
eigenvalues EBANDS = -2160.86618244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50805324 eV
energy without entropy = -383.54744796 energy(sigma->0) = -383.52118481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9900487E-02 (-0.1909930E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1486593 magnetization
Broyden mixing:
rms(total) = 0.98312E-02 rms(broyden)= 0.98248E-02
rms(prec ) = 0.11082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
5.2779 2.5625 2.4430 1.1981 1.1981 0.9041 0.9041 1.1108 1.1108 1.0125
0.7504 0.2569 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20983.47828768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15289470
PAW double counting = 18933.41142696 -18788.93988263
entropy T*S EENTRO = 0.03961660
eigenvalues EBANDS = -2156.93219760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51795372 eV
energy without entropy = -383.55757033 energy(sigma->0) = -383.53115926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4436022E-02 (-0.5706983E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488412 magnetization
Broyden mixing:
rms(total) = 0.50410E-02 rms(broyden)= 0.50329E-02
rms(prec ) = 0.60617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
5.5743 2.5151 2.5151 1.3253 1.3253 1.0198 1.0198 1.0675 1.0675 1.0427
0.8034 0.8034 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20984.68714772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15250772
PAW double counting = 18934.70608302 -18790.23449912
entropy T*S EENTRO = 0.03954674
eigenvalues EBANDS = -2155.72735632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52238975 eV
energy without entropy = -383.56193648 energy(sigma->0) = -383.53557199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5681594E-02 (-0.4872104E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1490275 magnetization
Broyden mixing:
rms(total) = 0.24661E-02 rms(broyden)= 0.24539E-02
rms(prec ) = 0.33639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
6.4337 2.9814 2.3865 1.5711 1.5711 0.9836 0.9836 1.0454 1.0454 1.1086
0.9409 0.9409 0.7894 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20985.50940081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14716459
PAW double counting = 18939.03791798 -18794.56507009
entropy T*S EENTRO = 0.03947962
eigenvalues EBANDS = -2154.90663855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52807134 eV
energy without entropy = -383.56755096 energy(sigma->0) = -383.54123121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5542654E-02 (-0.2971217E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1489062 magnetization
Broyden mixing:
rms(total) = 0.23776E-02 rms(broyden)= 0.23722E-02
rms(prec ) = 0.28307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
6.8946 3.2205 2.2765 2.1766 1.0258 1.0258 1.2357 1.2357 1.1117 1.1117
0.9289 0.9289 0.9054 0.8004 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.36102454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13929850
PAW double counting = 18941.97303976 -18797.49935643
entropy T*S EENTRO = 0.03946863
eigenvalues EBANDS = -2154.05351583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53361399 eV
energy without entropy = -383.57308262 energy(sigma->0) = -383.54677020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2604193E-02 (-0.1092874E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488690 magnetization
Broyden mixing:
rms(total) = 0.16777E-02 rms(broyden)= 0.16774E-02
rms(prec ) = 0.19922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
7.5331 3.8909 2.3442 2.3442 1.4684 1.4684 1.0323 1.0323 1.0065 1.0065
1.0513 1.0513 0.9564 0.9564 0.7841 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.62669191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13518504
PAW double counting = 18942.78072156 -18798.30666268
entropy T*S EENTRO = 0.03945193
eigenvalues EBANDS = -2153.78669805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53621819 eV
energy without entropy = -383.57567012 energy(sigma->0) = -383.54936883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2077213E-02 (-0.1230433E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1487091 magnetization
Broyden mixing:
rms(total) = 0.66256E-03 rms(broyden)= 0.65925E-03
rms(prec ) = 0.84531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
7.8090 4.1952 2.3724 2.3724 1.5021 1.5021 1.0385 1.0385 1.1656 1.1656
1.0374 1.0374 0.9606 0.9606 0.8759 0.7978 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.77647832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13106384
PAW double counting = 18942.96664380 -18798.49293607
entropy T*S EENTRO = 0.03942271
eigenvalues EBANDS = -2153.63448730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53829540 eV
energy without entropy = -383.57771811 energy(sigma->0) = -383.55143631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5823768E-03 (-0.1549295E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1486928 magnetization
Broyden mixing:
rms(total) = 0.42096E-03 rms(broyden)= 0.41996E-03
rms(prec ) = 0.56081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
8.3710 4.6471 2.6506 2.6506 1.7835 1.7835 1.0433 1.0433 1.2398 1.2398
1.0139 1.0139 1.0449 0.9726 0.9726 0.8127 0.8127 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.82154205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13045982
PAW double counting = 18942.90019131 -18798.42654434
entropy T*S EENTRO = 0.03941297
eigenvalues EBANDS = -2153.58933142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53887778 eV
energy without entropy = -383.57829075 energy(sigma->0) = -383.55201544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5754647E-03 (-0.3500337E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487534 magnetization
Broyden mixing:
rms(total) = 0.45421E-03 rms(broyden)= 0.45278E-03
rms(prec ) = 0.51558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
8.4331 5.1220 2.8244 2.4998 1.7055 1.7055 1.2545 1.2545 1.0356 1.0356
1.0221 1.0221 1.1778 0.9741 0.9741 0.8996 0.8996 0.7878 0.2569 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.83538190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12941440
PAW double counting = 18941.80057347 -18797.32682256
entropy T*S EENTRO = 0.03941441
eigenvalues EBANDS = -2153.57512700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53945324 eV
energy without entropy = -383.57886766 energy(sigma->0) = -383.55259138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9487126E-04 (-0.3666949E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487268 magnetization
Broyden mixing:
rms(total) = 0.19874E-03 rms(broyden)= 0.19829E-03
rms(prec ) = 0.25297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
8.7015 5.2290 3.0900 2.5284 1.9236 1.6822 1.6822 1.0400 1.0400 1.2502
1.2502 1.1935 0.9966 0.9966 0.9631 0.9631 0.8729 0.8729 0.8043 0.2569
0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.84150702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12994454
PAW double counting = 18942.10040411 -18797.62683262
entropy T*S EENTRO = 0.03941806
eigenvalues EBANDS = -2153.56945112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53954811 eV
energy without entropy = -383.57896617 energy(sigma->0) = -383.55268747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1268702E-03 (-0.5533325E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1486756 magnetization
Broyden mixing:
rms(total) = 0.22919E-03 rms(broyden)= 0.22899E-03
rms(prec ) = 0.25185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
8.7647 5.5552 3.1818 2.4067 2.1122 1.6308 1.6308 1.0385 1.0385 1.1963
1.1963 0.2569 0.3419 0.9901 0.9901 1.1760 0.8839 0.8839 0.9879 0.9879
0.8134 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.84852057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13013603
PAW double counting = 18941.91559441 -18797.44211777
entropy T*S EENTRO = 0.03941144
eigenvalues EBANDS = -2153.56265445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53967498 eV
energy without entropy = -383.57908642 energy(sigma->0) = -383.55281213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2349685E-04 (-0.1022159E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1486752 magnetization
Broyden mixing:
rms(total) = 0.16296E-03 rms(broyden)= 0.16295E-03
rms(prec ) = 0.18292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
8.8165 5.6710 3.3051 2.3794 2.0740 2.0740 1.5481 1.2408 1.2408 1.0393
1.0393 0.2569 0.3419 1.1233 1.1233 0.9872 0.9872 1.1039 1.1039 0.8913
0.8913 0.8175 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.84554998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12997908
PAW double counting = 18941.91447873 -18797.44097316
entropy T*S EENTRO = 0.03941258
eigenvalues EBANDS = -2153.56552166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53969848 eV
energy without entropy = -383.57911107 energy(sigma->0) = -383.55283601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2975446E-04 (-0.1667593E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487111 magnetization
Broyden mixing:
rms(total) = 0.10163E-03 rms(broyden)= 0.10148E-03
rms(prec ) = 0.11594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
8.8763 6.1203 3.9056 2.6730 2.4576 1.8379 1.8379 1.1076 1.1076 1.0480
1.0480 0.2569 0.3419 1.1992 1.1992 1.0178 1.0178 1.0952 1.0952 0.9099
0.9099 0.8067 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.83960262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12974964
PAW double counting = 18941.88316844 -18797.40957262
entropy T*S EENTRO = 0.03941273
eigenvalues EBANDS = -2153.57135973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53972824 eV
energy without entropy = -383.57914097 energy(sigma->0) = -383.55286581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2018562E-04 (-0.7739520E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1487106 magnetization
Broyden mixing:
rms(total) = 0.75424E-04 rms(broyden)= 0.75405E-04
rms(prec ) = 0.83409E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8079
8.9110 6.3499 4.1636 2.7273 2.4610 1.7588 1.7588 1.0637 1.0637 1.3414
1.3414 1.0403 1.0403 0.2569 0.3419 0.9960 0.9960 1.1739 1.0258 1.0258
0.7987 0.9095 0.9095 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.83844002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12981595
PAW double counting = 18941.89396380 -18797.42038539
entropy T*S EENTRO = 0.03941097
eigenvalues EBANDS = -2153.57258966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53974842 eV
energy without entropy = -383.57915939 energy(sigma->0) = -383.55288541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6438331E-05 (-0.2655991E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1487106 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.98677033
-Hartree energ DENC = -20986.83718839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12981499
PAW double counting = 18941.92143715 -18797.44785701
entropy T*S EENTRO = 0.03941053
eigenvalues EBANDS = -2153.57384806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53975486 eV
energy without entropy = -383.57916539 energy(sigma->0) = -383.55289170
--------------------------------------------------------------------------------------------------------
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 -57.6004 2 -57.5232 3 -57.9128 4 -57.7076 5 -57.6279
6 -58.0350 7 -93.1674 8 -93.4704 9 -93.2821 10 -92.9955
11 -92.9500 12 -93.2491 13 -93.6034 14 -93.2879 15 -93.0201
16 -93.1700 17 -79.4727 18 -79.9088 19 -80.4046 20 -80.1601
21 -79.5682 22 -79.9270 23 -80.5191 24 -80.2975 25 -72.1604
26 -72.3438 27 -72.4851 28 -72.1475 29 -72.6421 30 -72.3851
31 -41.7052 32 -41.6235 33 -43.5307 34 -41.3348 35 -41.2814
36 -41.3658 37 -41.7094 38 -41.7433 39 -41.6828 40 -44.7555
41 -44.5862 42 -40.0416 43 -39.9411 44 -40.0006 45 -39.9916
46 -39.9063 47 -39.9856 48 -43.0573 49 -43.0716 50 -43.1816
51 -43.1957 52 -41.8343 53 -41.7377 54 -43.6409 55 -41.4617
56 -41.4049 57 -41.4734 58 -41.8199 59 -41.8719 60 -41.8045
61 -44.8293 62 -44.7309 63 -40.0587 64 -40.0140 65 -40.0894
66 -40.0612 67 -40.1262 68 -40.1475 69 -43.3553 70 -43.3391
71 -43.0932 72 -43.1035
E-fermi : -5.3344 XC(G=0): -1.0409 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 2.00000
2 -24.9172 2.00000
3 -24.5150 2.00000
4 -24.4131 2.00000
5 -24.2665 2.00000
6 -24.2032 2.00000
7 -23.7393 2.00000
8 -23.6783 2.00000
9 -20.8335 2.00000
10 -20.6708 2.00000
11 -20.5380 2.00000
12 -20.4862 2.00000
13 -19.7948 2.00000
14 -19.7212 2.00000
15 -17.3330 2.00000
16 -17.2201 2.00000
17 -16.8412 2.00000
18 -16.7334 2.00000
19 -16.4401 2.00000
20 -16.3444 2.00000
21 -13.7493 2.00000
22 -13.7302 2.00000
23 -13.4682 2.00000
24 -13.3301 2.00000
25 -13.0136 2.00000
26 -12.9618 2.00000
27 -12.5506 2.00000
28 -12.4138 2.00000
29 -12.4117 2.00000
30 -12.3262 2.00000
31 -11.8285 2.00000
32 -11.7512 2.00000
33 -11.7363 2.00000
34 -11.5997 2.00000
35 -11.5069 2.00000
36 -11.4689 2.00000
37 -10.7233 2.00000
38 -10.6282 2.00000
39 -10.3227 2.00000
40 -10.2264 2.00000
41 -10.0447 2.00000
42 -9.9838 2.00000
43 -9.8881 2.00000
44 -9.8090 2.00000
45 -9.8031 2.00000
46 -9.7782 2.00000
47 -9.7118 2.00000
48 -9.6313 2.00000
49 -9.5542 2.00000
50 -9.5013 2.00000
51 -9.3728 2.00000
52 -9.3345 2.00000
53 -9.2783 2.00000
54 -9.1772 2.00000
55 -9.1678 2.00000
56 -9.1032 2.00000
57 -8.8470 2.00000
58 -8.8045 2.00000
59 -8.7544 2.00000
60 -8.7053 2.00000
61 -8.6375 2.00000
62 -8.4810 2.00000
63 -8.3195 2.00000
64 -8.2526 2.00000
65 -8.2259 2.00000
66 -8.1418 2.00000
67 -8.0317 2.00000
68 -8.0204 2.00000
69 -7.8633 2.00000
70 -7.7883 2.00000
71 -7.7401 2.00000
72 -7.5557 2.00000
73 -7.4864 2.00000
74 -7.3984 2.00000
75 -7.3265 2.00000
76 -7.2447 2.00000
77 -7.2048 2.00000
78 -7.1299 2.00000
79 -7.0804 2.00000
80 -7.0125 2.00000
81 -6.8811 2.00000
82 -6.8451 2.00000
83 -6.7230 2.00000
84 -6.6693 2.00000
85 -6.2633 2.00000
86 -6.2484 2.00000
87 -6.0506 2.00001
88 -6.0255 2.00001
89 -5.8207 2.00312
90 -5.5603 2.06777
91 -5.5181 2.02901
92 -5.4689 1.90008
93 -0.9401 -0.00000
94 -0.7320 -0.00000
95 -0.5454 -0.00000
96 -0.4636 -0.00000
97 -0.2895 -0.00000
98 -0.2773 -0.00000
99 -0.1179 -0.00000
100 -0.0494 -0.00000
101 0.0350 0.00000
102 0.1932 0.00000
103 0.2165 0.00000
104 0.2417 0.00000
105 0.2922 0.00000
106 0.3492 0.00000
107 0.4052 0.00000
108 0.4292 0.00000
109 0.4705 0.00000
110 0.4803 0.00000
111 0.5279 0.00000
112 0.5798 0.00000
113 0.6064 0.00000
114 0.6614 0.00000
115 0.7101 0.00000
116 0.7132 0.00000
117 0.7424 0.00000
118 0.7720 0.00000
119 0.8144 0.00000
120 0.8342 0.00000
121 0.8497 0.00000
122 0.8804 0.00000
123 0.9170 0.00000
124 0.9236 0.00000
125 0.9945 0.00000
126 1.0131 0.00000
127 1.0612 0.00000
128 1.0689 0.00000
129 1.0889 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3042.51031 5492.39499 6115.06904 998.26265 1052.55539 -875.76907
Hartree 5123.09824 7516.72884 8347.00239 768.96238 889.17344 -834.80379
E(xc) -724.04850 -723.58205 -724.06788 0.71014 0.40416 0.00784
Local -10146.34431-14971.52782-16466.61679 -1724.71361 -1928.69515 1723.09028
n-local -63.44277 -63.59132 -66.46613 0.27606 0.49547 1.15621
augment 10.07107 9.31353 11.92460 -2.13018 -0.59233 -0.49970
Kinetic 2734.16852 2716.44077 2758.91037 -41.29871 -13.14269 -13.05245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2246933 -11.0603113 -11.4816602 0.0687338 0.1982932 0.1293190
in kB -1.9982166 -1.9689533 -2.0439617 0.0122360 0.0353001 0.0230213
external PRESSURE = -2.0037105 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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-.216E+02 0.126E+03 -.138E+02 0.225E+02 -.134E+03 0.137E+02 -.807E+00 0.825E+01 0.911E-01 -.149E-06 -.340E-04 0.268E-04
0.162E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.118E+03 0.317E+01 0.800E+00 0.763E+01 0.340E-04 0.125E-04 0.907E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.445E-05 -.685E-05 -.697E-05
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.357E+02 -.197E+01 0.173E-01 0.237E+01 -.187E-05 0.195E-04 -.240E-05
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.168E+01 -.255E+01 -.271E+00 -.439E-04 -.114E-04 -.300E-04
0.194E+01 0.145E+02 -.518E+02 -.298E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.195E+01 -.458E-04 -.168E-04 -.156E-04
0.254E+02 -.327E+02 0.127E+01 -.284E+02 0.326E+02 -.103E+01 0.299E+01 0.168E-01 -.243E+00 -.989E-06 0.374E-05 -.121E-04
-.228E+02 -.640E+02 0.670E+00 0.239E+02 0.668E+02 -.139E+00 -.102E+01 -.285E+01 -.545E+00 -.229E-04 -.271E-04 -.184E-04
0.199E+02 0.337E+02 0.656E+02 -.235E+02 -.391E+02 -.688E+02 0.355E+01 0.540E+01 0.324E+01 -.774E-05 0.342E-04 0.246E-05
-.891E+02 -.244E+02 0.532E+02 0.959E+02 0.250E+02 -.558E+02 -.672E+01 -.588E+00 0.263E+01 -.496E-04 -.106E-05 0.151E-04
-.780E+02 0.418E+02 -.378E+02 0.824E+02 -.469E+02 0.398E+02 -.448E+01 0.520E+01 -.198E+01 0.132E-04 -.653E-04 -.201E-04
-.669E+02 -.725E+02 0.137E+02 0.705E+02 0.779E+02 -.164E+02 -.355E+01 -.553E+01 0.277E+01 -.251E-06 0.269E-04 -.619E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.221E+02 0.926E+02 0.526E-12 -.853E-13 0.000E+00 0.433E+02 -.220E+02 -.926E+02 -.116E-04 0.190E-04 0.277E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58917 11.00488 6.33252 0.001198 0.003361 -0.004089
10.96668 8.82532 8.52962 0.000066 -0.000096 0.002554
13.71713 10.69733 6.17527 -0.003515 0.006076 0.001258
17.67037 6.64816 4.64568 0.001755 -0.001552 0.002534
15.75025 7.49160 6.95008 -0.000231 -0.007963 -0.002538
15.36478 4.65413 4.02255 -0.002434 -0.000720 -0.000639
10.01723 10.34461 7.99855 0.007473 0.002606 0.006596
12.24523 11.84904 6.26915 -0.003894 0.008445 0.002991
6.85974 10.01736 8.33840 0.021532 -0.010951 -0.002211
5.18952 8.35686 10.18684 0.001581 0.008265 -0.004886
6.73823 7.04295 7.85010 -0.004842 0.009113 -0.002361
17.52741 7.31813 6.40101 -0.002232 -0.002184 -0.001961
17.19132 4.86659 4.37622 -0.001059 -0.004677 -0.008857
19.51832 9.71558 6.90553 0.014949 0.001778 0.015289
19.24565 11.89079 8.96634 0.030419 0.019342 0.026083
18.33519 12.41115 6.12537 -0.011798 -0.008786 0.057445
10.11529 11.55039 9.12740 -0.003124 -0.006841 0.000997
8.43054 9.90637 7.87870 -0.026505 0.001580 0.001707
12.29459 12.73492 7.69678 0.001043 -0.001510 -0.000687
12.25501 12.86784 4.95284 -0.004061 0.007660 0.007745
18.38744 6.33789 7.42105 0.008655 -0.010150 -0.002410
18.20605 8.82030 6.47537 -0.009456 -0.008885 -0.004222
17.64728 4.09392 5.79082 -0.005021 -0.001408 0.006034
18.08211 4.12543 3.17845 -0.006268 -0.002729 -0.003646
6.27113 8.44292 8.80971 -0.001023 0.003776 0.001331
6.77485 7.29220 6.14658 -0.005380 0.004961 -0.001514
3.76423 9.32367 10.08023 -0.000415 0.000468 -0.002662
19.05262 11.33706 7.31111 -0.025503 0.006807 -0.070742
18.66868 12.02631 4.47881 -0.035369 0.016666 0.062659
20.82981 12.28682 9.51204 0.087209 0.016943 0.007659
10.57563 10.19621 5.58202 0.003238 -0.001163 0.001193
9.84038 11.74745 6.00255 -0.001927 -0.004646 0.001394
10.82835 12.19322 8.93129 0.006889 0.005927 -0.001419
10.86677 8.00543 7.80208 -0.000852 -0.001773 0.001503
10.58657 8.46400 9.49720 0.001838 -0.000712 0.000247
12.03806 9.04489 8.65358 0.000044 -0.001773 0.000688
14.67111 11.24899 6.16448 0.001909 0.006770 0.000957
13.67442 10.08469 5.26140 -0.002441 0.001644 -0.005497
13.74528 10.01426 7.03676 -0.008757 0.008444 0.001864
13.05107 13.32262 7.85047 -0.001545 0.004093 0.000630
13.10566 13.04175 4.52111 0.000939 0.003579 -0.002662
6.68694 10.93044 9.50834 0.001475 0.002170 0.000761
6.09495 10.54856 7.17270 -0.000565 0.003557 -0.005209
4.80331 6.92266 10.30978 0.000896 0.000199 0.001079
5.88083 8.84325 11.41549 0.002884 0.003696 0.000705
8.11579 6.60904 8.22371 0.002629 -0.002874 -0.002882
5.74448 5.97456 8.15496 -0.001481 -0.000158 -0.000946
7.56854 7.77046 5.72704 -0.001537 0.001759 -0.002151
5.92043 7.50412 5.63623 0.003750 0.004000 -0.000056
3.75876 10.27561 10.43643 0.001609 0.002064 -0.003141
3.08417 9.20393 9.33355 0.004428 0.003841 0.007271
17.08794 7.28351 3.95644 -0.000231 0.002035 0.000453
18.73009 6.75105 4.35188 0.003019 -0.000607 -0.001044
18.33947 5.39518 7.15824 0.003390 0.004007 0.002660
15.17791 8.15084 6.28105 0.007819 -0.009014 -0.003021
15.71268 7.92245 7.96222 -0.000473 -0.004611 0.001961
15.24579 6.51391 6.98537 0.004064 -0.004672 0.000983
15.08548 3.59179 3.95309 0.004547 -0.002970 0.002068
15.08699 5.13728 3.07212 -0.005553 -0.002201 0.000496
14.75241 5.11188 4.81400 -0.000000 -0.003229 0.003615
17.73132 3.12735 5.75696 0.005567 0.002684 -0.002892
17.68695 4.04636 2.29691 0.002178 0.001423 0.003329
20.17897 9.14124 8.11543 0.000330 -0.001751 -0.004228
20.46970 9.70875 5.75545 -0.002561 -0.001237 -0.002354
18.42199 13.13300 9.06601 -0.007388 0.000054 -0.012564
18.75656 10.83172 9.89204 -0.010402 -0.017831 -0.002940
16.84262 12.39543 6.24081 0.009671 0.005246 -0.005235
18.84517 13.78797 6.39683 -0.000564 -0.008226 -0.013223
18.17753 11.25761 4.03146 -0.042160 -0.041567 -0.036951
19.61569 12.09673 4.11794 0.077108 0.004834 -0.030334
21.47263 11.54259 9.77932 -0.045644 0.047521 -0.019526
21.33975 13.06921 9.10343 -0.039886 -0.057931 0.034958
-----------------------------------------------------------------------------------
total drift: -0.001200 0.027324 0.002704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5397548592 eV
energy without entropy= -383.5791653854 energy(sigma->0) = -383.55289170
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 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 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 307.608
User time (sec): 303.317
System time (sec): 4.291
Elapsed time (sec): 307.730
Maximum memory used (kb): 2891340.
Average memory used (kb): N/A
Minor page faults: 232121
Major page faults: 0
Voluntary context switches: 4491