iterations/neb0_image09_iter53_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 09:11:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.345- 31 1.10 32 1.10 8 1.84 7 1.87
2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.149 0.453 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.645 0.468- 53 1.09 52 1.10 12 1.86 13 1.90
5 0.567 0.583 0.526- 55 1.08 56 1.15 57 1.20 12 1.86
6 0.585 0.776 0.467- 59 1.11 60 1.11 58 1.11 13 1.93
7 0.279 0.488 0.303- 17 1.65 18 1.65 2 1.87 1 1.87
8 0.180 0.533 0.264- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.367 0.534 0.378- 43 1.53 42 1.55 18 1.62 25 1.73
10 0.445 0.463 0.343- 45 1.53 44 1.55 25 1.73 27 1.94
11 0.384 0.417 0.503- 46 1.50 47 1.50 26 1.72 25 1.74
12 0.611 0.581 0.437- 22 1.60 21 1.67 4 1.86 5 1.86
13 0.636 0.730 0.421- 23 1.68 24 1.68 4 1.90 6 1.93
14 0.626 0.423 0.416- 64 1.49 63 1.50 22 1.67 28 1.75
15 0.559 0.323 0.346- 66 1.49 65 1.50 30 1.73 28 1.78
16 0.555 0.368 0.543- 68 1.50 67 1.50 29 1.71 28 1.77
17 0.293 0.519 0.204- 33 0.98 7 1.65
18 0.315 0.513 0.379- 9 1.62 7 1.65
19 0.205 0.561 0.171- 40 0.97 8 1.67
20 0.145 0.594 0.292- 41 0.97 8 1.66
21 0.586 0.591 0.338- 54 0.99 12 1.67
22 0.625 0.504 0.444- 12 1.60 14 1.67
23 0.628 0.718 0.312- 61 0.97 13 1.68
24 0.680 0.781 0.432- 62 0.97 13 1.68
25 0.398 0.465 0.411- 9 1.73 10 1.73 11 1.74
26 0.357 0.456 0.591- 48 1.02 49 1.02 11 1.72
27 0.440 0.555 0.304- 50 1.08 10 1.94
28 0.579 0.374 0.435- 14 1.75 16 1.77 15 1.78
29 0.592 0.386 0.627- 69 1.02 70 1.03 16 1.71
30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.73
31 0.215 0.496 0.404- 1 1.10
32 0.235 0.575 0.369- 1 1.10
33 0.268 0.541 0.174- 17 0.98
34 0.274 0.371 0.363- 2 1.10
35 0.311 0.375 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.436 0.309- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.97
41 0.116 0.581 0.319- 20 0.97
42 0.381 0.555 0.283- 9 1.55
43 0.372 0.594 0.440- 9 1.53
44 0.483 0.445 0.408- 10 1.55
45 0.453 0.420 0.260- 10 1.53
46 0.353 0.364 0.471- 11 1.50
47 0.425 0.386 0.542- 11 1.50
48 0.326 0.475 0.581- 26 1.02
49 0.373 0.488 0.634- 26 1.02
50 0.474 0.569 0.311- 27 1.08
51 0.409 0.597 0.357-
52 0.641 0.646 0.538- 4 1.10
53 0.689 0.640 0.465- 4 1.09
54 0.597 0.624 0.296- 21 0.99
55 0.570 0.600 0.594- 5 1.08
56 0.566 0.526 0.519- 5 1.15
57 0.536 0.609 0.489- 5 1.20
58 0.583 0.827 0.437- 6 1.11
59 0.586 0.783 0.540- 6 1.11
60 0.552 0.753 0.451- 6 1.11
61 0.634 0.755 0.270- 23 0.97
62 0.680 0.810 0.484- 24 0.97
63 0.636 0.418 0.318- 14 1.50
64 0.665 0.400 0.471- 14 1.49
65 0.517 0.291 0.379- 15 1.50
66 0.551 0.366 0.267- 15 1.49
67 0.519 0.418 0.558- 16 1.50
68 0.537 0.299 0.553- 16 1.50
69 0.596 0.435 0.644- 29 1.02
70 0.619 0.358 0.644- 29 1.03
71 0.618 0.271 0.263- 30 1.02
72 0.603 0.222 0.347- 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)
0.225853820 0.524889380 0.344578680
0.279001120 0.394196930 0.296999190
0.148846780 0.453435730 0.246307050
0.652709960 0.644935020 0.468249770
0.567101200 0.583239650 0.525852110
0.584618140 0.776253750 0.466533030
0.279077380 0.487597690 0.302671500
0.179952710 0.533400260 0.264097320
0.367150500 0.533592130 0.378131730
0.444580460 0.463295690 0.342763030
0.384012860 0.417145370 0.503447320
0.610624890 0.580951050 0.437231840
0.636260710 0.729857670 0.421182200
0.626445980 0.423187470 0.415846640
0.559437300 0.323414890 0.346117880
0.555463440 0.367873460 0.542744840
0.292909060 0.518809980 0.204420730
0.314969100 0.512615760 0.379494080
0.204773660 0.560510700 0.170852140
0.144572790 0.593888510 0.292272760
0.585835610 0.590653620 0.338318520
0.624880040 0.503860370 0.443815110
0.628089480 0.718387310 0.311609160
0.680401800 0.780778790 0.432468600
0.397824700 0.464680080 0.410677920
0.357096230 0.456121330 0.590531160
0.439628460 0.555200940 0.303510680
0.579355250 0.373935940 0.435161830
0.591641830 0.386419410 0.627427530
0.593818860 0.260371640 0.307228110
0.215397580 0.496112350 0.403602420
0.235238780 0.575159990 0.368635650
0.268006690 0.541058820 0.173997590
0.273783150 0.371203800 0.362822480
0.310811740 0.375290760 0.270348990
0.252324490 0.377245240 0.252078790
0.122362560 0.459777360 0.196484480
0.133315320 0.436198450 0.308778500
0.171087140 0.413282080 0.223090150
0.185957970 0.582606450 0.127103230
0.116390070 0.580620550 0.318626620
0.380706730 0.554764270 0.282627070
0.372438180 0.593928770 0.440020490
0.482914240 0.444838970 0.407847070
0.453438880 0.420427250 0.260243470
0.352718040 0.364065820 0.471093260
0.425163730 0.385743080 0.542226860
0.325729500 0.474606600 0.580902110
0.372803350 0.487913060 0.633783330
0.474351760 0.568950280 0.311235070
0.409464570 0.597091090 0.356798030
0.640871540 0.646379250 0.537798390
0.688941850 0.639579550 0.465144860
0.597375160 0.624422760 0.296175340
0.570065900 0.600436070 0.593960230
0.566183030 0.525785530 0.519369550
0.536100000 0.609132140 0.488916840
0.583013480 0.827239010 0.437070640
0.585696170 0.783343830 0.539620090
0.551888000 0.753197440 0.451211230
0.633983310 0.754838580 0.270216040
0.679868160 0.809737560 0.484414270
0.635610110 0.417520740 0.318157060
0.664878450 0.400333440 0.470750970
0.517459180 0.290640230 0.378592630
0.550855270 0.366265150 0.266814830
0.519413400 0.418429490 0.558010620
0.537160960 0.298735810 0.552543950
0.596060670 0.435300930 0.644103960
0.619183440 0.358455040 0.643665730
0.618461740 0.271404700 0.262953590
0.603269420 0.221740320 0.347429100
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)
0.22585382 0.52488938 0.34457868
0.27900112 0.39419693 0.29699919
0.14884678 0.45343573 0.24630705
0.65270996 0.64493502 0.46824977
0.56710120 0.58323965 0.52585211
0.58461814 0.77625375 0.46653303
0.27907738 0.48759769 0.30267150
0.17995271 0.53340026 0.26409732
0.36715050 0.53359213 0.37813173
0.44458046 0.46329569 0.34276303
0.38401286 0.41714537 0.50344732
0.61062489 0.58095105 0.43723184
0.63626071 0.72985767 0.42118220
0.62644598 0.42318747 0.41584664
0.55943730 0.32341489 0.34611788
0.55546344 0.36787346 0.54274484
0.29290906 0.51880998 0.20442073
0.31496910 0.51261576 0.37949408
0.20477366 0.56051070 0.17085214
0.14457279 0.59388851 0.29227276
0.58583561 0.59065362 0.33831852
0.62488004 0.50386037 0.44381511
0.62808948 0.71838731 0.31160916
0.68040180 0.78077879 0.43246860
0.39782470 0.46468008 0.41067792
0.35709623 0.45612133 0.59053116
0.43962846 0.55520094 0.30351068
0.57935525 0.37393594 0.43516183
0.59164183 0.38641941 0.62742753
0.59381886 0.26037164 0.30722811
0.21539758 0.49611235 0.40360242
0.23523878 0.57515999 0.36863565
0.26800669 0.54105882 0.17399759
0.27378315 0.37120380 0.36282248
0.31081174 0.37529076 0.27034899
0.25232449 0.37724524 0.25207879
0.12236256 0.45977736 0.19648448
0.13331532 0.43619845 0.30877850
0.17108714 0.41328208 0.22309015
0.18595797 0.58260645 0.12710323
0.11639007 0.58062055 0.31862662
0.38070673 0.55476427 0.28262707
0.37243818 0.59392877 0.44002049
0.48291424 0.44483897 0.40784707
0.45343888 0.42042725 0.26024347
0.35271804 0.36406582 0.47109326
0.42516373 0.38574308 0.54222686
0.32572950 0.47460660 0.58090211
0.37280335 0.48791306 0.63378333
0.47435176 0.56895028 0.31123507
0.40946457 0.59709109 0.35679803
0.64087154 0.64637925 0.53779839
0.68894185 0.63957955 0.46514486
0.59737516 0.62442276 0.29617534
0.57006590 0.60043607 0.59396023
0.56618303 0.52578553 0.51936955
0.53610000 0.60913214 0.48891684
0.58301348 0.82723901 0.43707064
0.58569617 0.78334383 0.53962009
0.55188800 0.75319744 0.45121123
0.63398331 0.75483858 0.27021604
0.67986816 0.80973756 0.48441427
0.63561011 0.41752074 0.31815706
0.66487845 0.40033344 0.47075097
0.51745918 0.29064023 0.37859263
0.55085527 0.36626515 0.26681483
0.51941340 0.41842949 0.55801062
0.53716096 0.29873581 0.55254395
0.59606067 0.43530093 0.64410396
0.61918344 0.35845504 0.64366573
0.61846174 0.27140470 0.26295359
0.60326942 0.22174032 0.34742910
position of ions in cartesian coordinates (Angst):
6.77561460 10.49778760 5.16868020
8.37003360 7.88393860 4.45498785
4.46540340 9.06871460 3.69460575
19.58129880 12.89870040 7.02374655
17.01303600 11.66479300 7.88778165
17.53854420 15.52507500 6.99799545
8.37232140 9.75195380 4.54007250
5.39858130 10.66800520 3.96145980
11.01451500 10.67184260 5.67197595
13.33741380 9.26591380 5.14144545
11.52038580 8.34290740 7.55170980
18.31874670 11.61902100 6.55847760
19.08782130 14.59715340 6.31773300
18.79337940 8.46374940 6.23769960
16.78311900 6.46829780 5.19176820
16.66390320 7.35746920 8.14117260
8.78727180 10.37619960 3.06631095
9.44907300 10.25231520 5.69241120
6.14320980 11.21021400 2.56278210
4.33718370 11.87777020 4.38409140
17.57506830 11.81307240 5.07477780
18.74640120 10.07720740 6.65722665
18.84268440 14.36774620 4.67413740
20.41205400 15.61557580 6.48702900
11.93474100 9.29360160 6.16016880
10.71288690 9.12242660 8.85796740
13.18885380 11.10401880 4.55266020
17.38065750 7.47871880 6.52742745
17.74925490 7.72838820 9.41141295
17.81456580 5.20743280 4.60842165
6.46192740 9.92224700 6.05403630
7.05716340 11.50319980 5.52953475
8.04020070 10.82117640 2.60996385
8.21349450 7.42407600 5.44233720
9.32435220 7.50581520 4.05523485
7.56973470 7.54490480 3.78118185
3.67087680 9.19554720 2.94726720
3.99945960 8.72396900 4.63167750
5.13261420 8.26564160 3.34635225
5.57873910 11.65212900 1.90654845
3.49170210 11.61241100 4.77939930
11.42120190 11.09528540 4.23940605
11.17314540 11.87857540 6.60030735
14.48742720 8.89677940 6.11770605
13.60316640 8.40854500 3.90365205
10.58154120 7.28131640 7.06639890
12.75491190 7.71486160 8.13340290
9.77188500 9.49213200 8.71353165
11.18410050 9.75826120 9.50674995
14.23055280 11.37900560 4.66852605
12.28393710 11.94182180 5.35197045
19.22614620 12.92758500 8.06697585
20.66825550 12.79159100 6.97717290
17.92125480 12.48845520 4.44263010
17.10197700 12.00872140 8.90940345
16.98549090 10.51571060 7.79054325
16.08300000 12.18264280 7.33375260
17.49040440 16.54478020 6.55605960
17.57088510 15.66687660 8.09430135
16.55664000 15.06394880 6.76816845
19.01949930 15.09677160 4.05324060
20.39604480 16.19475120 7.26621405
19.06830330 8.35041480 4.77235590
19.94635350 8.00666880 7.06126455
15.52377540 5.81280460 5.67888945
16.52565810 7.32530300 4.00222245
15.58240200 8.36858980 8.37015930
16.11482880 5.97471620 8.28815925
17.88182010 8.70601860 9.66155940
18.57550320 7.16910080 9.65498595
18.55385220 5.42809400 3.94430385
18.09808260 4.43480640 5.21143650
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1432 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1438408E+04 (-0.4415467E+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 = 15265.55368947
-Hartree energ DENC = -20799.65013454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.58778416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00312004
eigenvalues EBANDS = -1096.93614617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1438.40826515 eV
energy without entropy = 1438.40514511 energy(sigma->0) = 1438.40722514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1206734E+04 (-0.1130886E+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 = 15265.55368947
-Hartree energ DENC = -20799.65013454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.58778416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04251385
eigenvalues EBANDS = -2303.70988013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.67392499 eV
energy without entropy = 231.63141115 energy(sigma->0) = 231.65975371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5884896E+03 (-0.5846320E+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 = 15265.55368947
-Hartree energ DENC = -20799.65013454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.58778416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -2892.16859248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.81570485 eV
energy without entropy = -356.82730120 energy(sigma->0) = -356.81957030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6941914E+02 (-0.6907800E+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 = 15265.55368947
-Hartree energ DENC = -20799.65013454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.58778416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2961.58772890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.23484181 eV
energy without entropy = -426.24643762 energy(sigma->0) = -426.23870708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1624993E+01 (-0.1621933E+01)
number of electron 183.9999896 magnetization
augmentation part 8.1967819 magnetization
Broyden mixing:
rms(total) = 0.42099E+01 rms(broyden)= 0.42074E+01
rms(prec ) = 0.43688E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -20799.65013454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.58778416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2963.21272228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.85983519 eV
energy without entropy = -427.87143100 energy(sigma->0) = -427.86370046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4450506E+02 (-0.1478235E+02)
number of electron 183.9999913 magnetization
augmentation part 6.2628470 magnetization
Broyden mixing:
rms(total) = 0.20593E+01 rms(broyden)= 0.20585E+01
rms(prec ) = 0.20966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21222.66650542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.36884004
PAW double counting = 10036.41444872 -9890.78121483
entropy T*S EENTRO = 0.01160006
eigenvalues EBANDS = -2515.49734145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35477782 eV
energy without entropy = -383.36637789 energy(sigma->0) = -383.35864451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3332454E+01 (-0.1148997E+01)
number of electron 183.9999914 magnetization
augmentation part 6.0194149 magnetization
Broyden mixing:
rms(total) = 0.10213E+01 rms(broyden)= 0.10211E+01
rms(prec ) = 0.10463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21355.17566668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.85332834
PAW double counting = 14707.14043903 -14562.09629287
entropy T*S EENTRO = 0.02497729
eigenvalues EBANDS = -2386.56450445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.02232428 eV
energy without entropy = -380.04730157 energy(sigma->0) = -380.03065004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1427114E+01 (-0.1846412E+00)
number of electron 183.9999914 magnetization
augmentation part 6.0910172 magnetization
Broyden mixing:
rms(total) = 0.41384E+00 rms(broyden)= 0.41380E+00
rms(prec ) = 0.43230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.3000 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21433.77743935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.00388751
PAW double counting = 16984.73837923 -16839.91494255
entropy T*S EENTRO = 0.01632031
eigenvalues EBANDS = -2310.45681060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.59521038 eV
energy without entropy = -378.61153069 energy(sigma->0) = -378.60065049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5471754E+00 (-0.5914117E-01)
number of electron 183.9999914 magnetization
augmentation part 6.0613525 magnetization
Broyden mixing:
rms(total) = 0.92131E-01 rms(broyden)= 0.92065E-01
rms(prec ) = 0.11221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.3022 1.0072 1.0072 1.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21517.51961772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.02994781
PAW double counting = 18596.60795426 -18452.03871865
entropy T*S EENTRO = 0.01160136
eigenvalues EBANDS = -2229.93459711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.04803500 eV
energy without entropy = -378.05963635 energy(sigma->0) = -378.05190211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5309790E-01 (-0.7932556E-02)
number of electron 183.9999914 magnetization
augmentation part 6.0574107 magnetization
Broyden mixing:
rms(total) = 0.64567E-01 rms(broyden)= 0.64551E-01
rms(prec ) = 0.82244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.2061 0.8960 1.1105 1.1105 1.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21537.43698366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.46820522
PAW double counting = 18628.12252444 -18483.50274841
entropy T*S EENTRO = 0.01160175
eigenvalues EBANDS = -2210.45293150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99493710 eV
energy without entropy = -378.00653885 energy(sigma->0) = -377.99880435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3400638E-01 (-0.3058002E-02)
number of electron 183.9999914 magnetization
augmentation part 6.0548227 magnetization
Broyden mixing:
rms(total) = 0.38267E-01 rms(broyden)= 0.38259E-01
rms(prec ) = 0.54917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.2927 2.2927 1.0070 1.0070 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21557.84922580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.80740771
PAW double counting = 18611.86162240 -18467.17668088
entropy T*S EENTRO = 0.01159857
eigenvalues EBANDS = -2190.41104777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96093072 eV
energy without entropy = -377.97252929 energy(sigma->0) = -377.96479691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2046763E-01 (-0.1587090E-02)
number of electron 183.9999914 magnetization
augmentation part 6.0512289 magnetization
Broyden mixing:
rms(total) = 0.20234E-01 rms(broyden)= 0.20228E-01
rms(prec ) = 0.34410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.9265 2.5090 1.1298 1.1298 0.9742 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21579.27826463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.16016178
PAW double counting = 18595.58048061 -18450.85082807
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -2169.35900403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94046309 eV
energy without entropy = -377.95205928 energy(sigma->0) = -377.94432849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3426456E-02 (-0.1435771E-02)
number of electron 183.9999914 magnetization
augmentation part 6.0505783 magnetization
Broyden mixing:
rms(total) = 0.14575E-01 rms(broyden)= 0.14570E-01
rms(prec ) = 0.23007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
3.1497 2.5273 1.1950 1.1950 1.0879 0.9555 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21599.14998281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42599930
PAW double counting = 18578.27791948 -18433.51224120
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2149.78572255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.93703663 eV
energy without entropy = -377.94863272 energy(sigma->0) = -377.94090199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1138683E-01 (-0.6956481E-03)
number of electron 183.9999915 magnetization
augmentation part 6.0490063 magnetization
Broyden mixing:
rms(total) = 0.97472E-02 rms(broyden)= 0.97420E-02
rms(prec ) = 0.15275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
4.1248 2.5272 2.1071 0.9873 0.9873 1.1617 1.0777 1.0777 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21610.64107386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51518335
PAW double counting = 18557.95636619 -18413.18591126
entropy T*S EENTRO = 0.01159615
eigenvalues EBANDS = -2138.39997907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94842346 eV
energy without entropy = -377.96001961 energy(sigma->0) = -377.95228884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1127283E-01 (-0.3813736E-03)
number of electron 183.9999915 magnetization
augmentation part 6.0484298 magnetization
Broyden mixing:
rms(total) = 0.54902E-02 rms(broyden)= 0.54875E-02
rms(prec ) = 0.81788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7429
5.3359 2.6329 2.4157 0.9787 0.9787 1.0886 1.0886 0.9268 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21622.31470584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58941465
PAW double counting = 18545.79361118 -18401.01589631
entropy T*S EENTRO = 0.01159611
eigenvalues EBANDS = -2126.81911114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.95969629 eV
energy without entropy = -377.97129240 energy(sigma->0) = -377.96356166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7637123E-02 (-0.1633751E-03)
number of electron 183.9999915 magnetization
augmentation part 6.0487208 magnetization
Broyden mixing:
rms(total) = 0.51483E-02 rms(broyden)= 0.51462E-02
rms(prec ) = 0.65281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
5.6605 2.7469 2.4195 1.0409 1.0409 1.0065 1.0781 1.0781 1.0249 1.0249
0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21626.65764427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61013691
PAW double counting = 18546.94383757 -18402.16488472
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2122.50577005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96733341 eV
energy without entropy = -377.97892950 energy(sigma->0) = -377.97119877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7531056E-02 (-0.3841704E-04)
number of electron 183.9999915 magnetization
augmentation part 6.0485750 magnetization
Broyden mixing:
rms(total) = 0.36522E-02 rms(broyden)= 0.36516E-02
rms(prec ) = 0.46938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
6.1568 2.9493 2.4812 2.0003 0.9942 0.9942 1.1752 1.1752 1.0324 1.0324
0.8949 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21628.05462560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60568058
PAW double counting = 18553.48100636 -18408.70237398
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2121.11154296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.97486446 eV
energy without entropy = -377.98646054 energy(sigma->0) = -377.97872982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9531264E-02 (-0.7125715E-04)
number of electron 183.9999915 magnetization
augmentation part 6.0485017 magnetization
Broyden mixing:
rms(total) = 0.20896E-02 rms(broyden)= 0.20891E-02
rms(prec ) = 0.26543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
6.9819 3.3417 2.4406 2.4406 1.0716 1.0716 1.1277 1.1277 0.9734 0.9734
0.9853 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21629.47711786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59603780
PAW double counting = 18564.64751343 -18419.86719727
entropy T*S EENTRO = 0.01159606
eigenvalues EBANDS = -2119.69062295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.98439573 eV
energy without entropy = -377.99599179 energy(sigma->0) = -377.98826108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3265529E-02 (-0.1657919E-04)
number of electron 183.9999915 magnetization
augmentation part 6.0484470 magnetization
Broyden mixing:
rms(total) = 0.17930E-02 rms(broyden)= 0.17927E-02
rms(prec ) = 0.21034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
7.0788 3.5592 2.4234 2.4234 1.2243 1.2243 1.2122 1.2122 0.9850 0.9850
1.0095 1.0095 0.9422 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21629.93842500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58925059
PAW double counting = 18564.72934304 -18419.94801206
entropy T*S EENTRO = 0.01159607
eigenvalues EBANDS = -2119.22680896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.98766126 eV
energy without entropy = -377.99925733 energy(sigma->0) = -377.99152661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1861397E-02 (-0.1072009E-04)
number of electron 183.9999915 magnetization
augmentation part 6.0483974 magnetization
Broyden mixing:
rms(total) = 0.10169E-02 rms(broyden)= 0.10162E-02
rms(prec ) = 0.12549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8555
7.2895 3.9077 2.4180 2.4180 1.3591 1.3591 0.9619 0.9619 1.1613 1.1613
1.0339 1.0339 1.0967 0.9021 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.06190115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58565355
PAW double counting = 18563.32252424 -18418.54147984
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2119.10131060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.98952265 eV
energy without entropy = -378.00111874 energy(sigma->0) = -377.99338802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.8092286E-03 (-0.1998247E-05)
number of electron 183.9999915 magnetization
augmentation part 6.0483261 magnetization
Broyden mixing:
rms(total) = 0.59241E-03 rms(broyden)= 0.59223E-03
rms(prec ) = 0.80165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9033
7.9623 4.3300 2.5022 2.5022 1.2545 1.2545 1.3903 1.3903 0.9777 0.9777
1.0691 1.0691 1.0571 1.0571 0.8888 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.20231457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58518681
PAW double counting = 18563.00786874 -18418.22724334
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.96082067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99033188 eV
energy without entropy = -378.00192796 energy(sigma->0) = -377.99419724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7692822E-03 (-0.2990620E-05)
number of electron 183.9999915 magnetization
augmentation part 6.0483658 magnetization
Broyden mixing:
rms(total) = 0.36900E-03 rms(broyden)= 0.36884E-03
rms(prec ) = 0.50770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
8.0692 5.0119 2.5441 2.5441 1.9349 1.2978 1.2978 1.2656 1.2656 0.9683
0.9683 1.0688 1.0688 1.0138 1.0138 0.8880 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.32052400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58410133
PAW double counting = 18562.09926932 -18417.31861443
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.84232452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99110116 eV
energy without entropy = -378.00269724 energy(sigma->0) = -377.99496652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4126316E-03 (-0.1191869E-05)
number of electron 183.9999915 magnetization
augmentation part 6.0483505 magnetization
Broyden mixing:
rms(total) = 0.23558E-03 rms(broyden)= 0.23551E-03
rms(prec ) = 0.32395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
8.4349 5.3432 2.9856 2.4788 2.1511 1.2629 1.2629 1.3981 0.9756 0.9756
1.1926 1.1926 1.1069 1.1069 0.9644 0.9644 0.8846 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.34794846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58406374
PAW double counting = 18561.93639920 -18417.15589671
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.81512270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99151380 eV
energy without entropy = -378.00310988 energy(sigma->0) = -377.99537916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2040650E-03 (-0.8816386E-06)
number of electron 183.9999915 magnetization
augmentation part 6.0483560 magnetization
Broyden mixing:
rms(total) = 0.26525E-03 rms(broyden)= 0.26517E-03
rms(prec ) = 0.30281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
8.4553 5.5663 3.0247 2.4110 2.1280 1.6426 1.2201 1.2201 1.3474 1.3474
0.9596 0.9596 1.0144 1.0144 1.0840 1.0840 0.9221 0.9221 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.38535447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58426947
PAW double counting = 18561.65598882 -18416.87543872
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.77817411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99171786 eV
energy without entropy = -378.00331394 energy(sigma->0) = -377.99558322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6824517E-04 (-0.3318905E-06)
number of electron 183.9999915 magnetization
augmentation part 6.0483573 magnetization
Broyden mixing:
rms(total) = 0.12877E-03 rms(broyden)= 0.12870E-03
rms(prec ) = 0.16230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9919
8.5931 5.8292 3.3904 2.4578 2.4578 1.7228 1.7228 1.2388 1.2388 0.9749
0.9749 1.2366 1.0752 1.0752 1.1550 1.1550 0.9474 0.9474 0.8723 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.39491142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58432400
PAW double counting = 18561.89999076 -18417.11950548
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.76867510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99178611 eV
energy without entropy = -378.00338219 energy(sigma->0) = -377.99565147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6064141E-04 (-0.3830096E-06)
number of electron 183.9999915 magnetization
augmentation part 6.0483408 magnetization
Broyden mixing:
rms(total) = 0.21686E-03 rms(broyden)= 0.21679E-03
rms(prec ) = 0.22962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
8.6554 6.1084 3.6550 2.5901 2.3676 1.7061 1.7061 1.1702 1.1702 1.2490
1.2490 0.9657 0.9657 1.2101 1.0351 1.0351 1.0025 1.0025 0.7730 0.8723
0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.40486830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58433074
PAW double counting = 18561.92619228 -18417.14571632
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.75877627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99184675 eV
energy without entropy = -378.00344283 energy(sigma->0) = -377.99571211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1076430E-04 (-0.1033980E-06)
number of electron 183.9999915 magnetization
augmentation part 6.0483425 magnetization
Broyden mixing:
rms(total) = 0.15263E-03 rms(broyden)= 0.15262E-03
rms(prec ) = 0.16309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
8.6750 6.3788 3.9326 2.6511 2.3840 1.2937 1.2937 1.7827 1.7827 1.2972
1.2972 0.9764 0.9764 1.0769 1.0769 1.1366 1.1366 0.9293 0.9293 0.7726
0.9229 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.40398906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58417477
PAW double counting = 18561.83369976 -18417.05316874
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.75956539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99185751 eV
energy without entropy = -378.00345359 energy(sigma->0) = -377.99572287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1460112E-04 (-0.1187506E-06)
number of electron 183.9999915 magnetization
augmentation part 6.0483526 magnetization
Broyden mixing:
rms(total) = 0.64883E-04 rms(broyden)= 0.64722E-04
rms(prec ) = 0.73365E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
8.7054 6.5849 4.1753 2.7035 2.3589 2.2216 1.2215 1.2215 1.2801 1.2801
1.4084 1.2956 1.2956 0.9718 0.9718 1.0629 1.0629 0.9790 0.9790 0.7728
0.8932 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.40562025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58412683
PAW double counting = 18561.82898226 -18417.04840109
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.75795100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99187211 eV
energy without entropy = -378.00346819 energy(sigma->0) = -377.99573747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6000424E-05 (-0.3385620E-07)
number of electron 183.9999915 magnetization
augmentation part 6.0483526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.55368947
-Hartree energ DENC = -21630.41020346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58420628
PAW double counting = 18561.85695802 -18417.07640312
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2118.75342697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99187811 eV
energy without entropy = -378.00347419 energy(sigma->0) = -377.99574347
--------------------------------------------------------------------------------------------------------
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 -57.4163 2 -57.4056 3 -57.9037 4 -57.7610 5 -57.4526
6 -57.9624 7 -92.9518 8 -93.3736 9 -92.9577 10 -93.2900
11 -92.8255 12 -93.1383 13 -93.7036 14 -93.3238 15 -93.0040
16 -92.9428 17 -79.2930 18 -79.5545 19 -80.3708 20 -80.1527
21 -79.5544 22 -79.8840 23 -80.3319 24 -80.1835 25 -72.0587
26 -72.3716 27 -72.0990 28 -72.1409 29 -72.4537 30 -72.4244
31 -41.6303 32 -41.5005 33 -43.3306 34 -41.1763 35 -41.1527
36 -41.2674 37 -41.7294 38 -41.7517 39 -41.6841 40 -44.6747
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66 -39.9496 67 -39.7444 68 -39.9936 69 -43.1380 70 -43.0504
71 -43.1120 72 -43.1077
E-fermi : -4.5483 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8672 2.00000
3 -24.3786 2.00000
4 -24.3759 2.00000
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125 0.9964 0.00000
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127 1.0466 0.00000
128 1.0709 0.00000
129 1.0832 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
10.171 13.524 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.524 17.983 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.307 0.002 -0.003 8.427 -0.003 0.005
0.003 0.004 0.002 -4.305 0.001 -0.003 8.423 -0.001
-0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.414
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0.002 0.003 0.005 -0.001 8.414 -0.010 0.002 -18.598
total augmentation occupancy for first ion, spin component: 1
7.389 -3.152 0.085 0.183 -0.015 0.013 0.029 -0.002
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0.085 -0.063 1.593 -0.005 -0.007 0.138 -0.004 0.006
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-0.002 0.001 0.006 -0.000 0.127 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4387.65238 4703.16492 6174.72387 525.67406 -586.61294 1093.22711
Hartree 6373.67173 6848.60437 8408.13768 502.73709 -496.42998 1070.86597
E(xc) -721.29667 -722.21424 -722.03484 0.04214 -0.37191 -0.24704
Local -12741.98691-13547.39921-16557.78665 -1030.27919 1060.13627 -2164.57962
n-local -61.79731 -57.50680 -57.10741 -2.75230 1.62358 -0.59649
augment 10.60176 10.43872 9.16077 -0.05240 1.42576 -0.23984
Kinetic 2735.48473 2732.23663 2714.34018 11.53609 18.46601 1.61358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9075449 -19.9128613 -17.8036502 6.9054917 -1.7632235 0.0436788
in kB -0.8736397 -3.5448817 -3.1694005 1.2293136 -0.3138885 0.0077757
external PRESSURE = -2.5293073 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77561 10.49779 5.16868 -0.004351 -0.060380 0.007288
8.37003 7.88394 4.45499 0.011198 0.057107 0.036885
4.46540 9.06871 3.69461 0.001591 -0.007661 0.004828
19.58130 12.89870 7.02375 -0.852677 0.789160 -0.189600
17.01304 11.66479 7.88778 -1.999794 -0.422279 -2.487244
17.53854 15.52508 6.99800 0.171727 -0.119210 0.043348
8.37232 9.75195 4.54007 0.039841 0.047049 0.148572
5.39858 10.66801 3.96146 -0.112382 0.011796 0.016933
11.01452 10.67184 5.67198 -0.639277 0.236862 -1.210949
13.33741 9.26591 5.14145 0.828627 2.046389 0.573437
11.52039 8.34291 7.55171 -0.107280 -0.733657 0.115048
18.31875 11.61902 6.55848 -0.619159 1.065391 -0.282829
19.08782 14.59715 6.31773 -0.154187 0.387058 -0.042345
18.79338 8.46375 6.23770 0.229231 0.416434 0.182689
16.78312 6.46830 5.19177 -0.026204 0.099175 0.137845
16.66390 7.35747 8.14117 -0.193936 0.145172 -0.197972
8.78727 10.37620 3.06631 -0.142215 -0.001230 -0.006645
9.44907 10.25232 5.69241 -0.885812 -0.278754 0.355675
6.14321 11.21021 2.56278 -0.100347 0.042452 -0.108704
4.33718 11.87777 4.38409 -0.223072 0.046585 -0.004160
17.57507 11.81307 5.07478 0.373455 0.352381 -0.152444
18.74640 10.07721 6.65723 0.804566 -2.050000 -0.366654
18.84268 14.36775 4.67414 0.257190 0.001889 -0.041459
20.41205 15.61558 6.48703 -0.248399 -0.043591 -0.029227
11.93474 9.29360 6.16017 0.090684 -0.182201 -0.145789
10.71289 9.12243 8.85797 -0.186569 0.596317 0.151923
13.18885 11.10402 4.55266 1.766951 0.530254 1.879090
17.38066 7.47872 6.52743 -0.091987 0.017575 -0.019510
17.74925 7.72839 9.41141 0.623747 -0.214476 0.333452
17.81457 5.20743 4.60842 0.042344 -0.003442 0.127196
6.46193 9.92225 6.05404 -0.088120 -0.006448 0.016276
7.05716 11.50320 5.52953 -0.047547 -0.022856 -0.035360
8.04020 10.82118 2.60996 0.067241 -0.030329 0.033670
8.21349 7.42408 5.44234 -0.011731 0.011132 -0.009802
9.32435 7.50582 4.05523 -0.032052 0.047799 0.002600
7.56973 7.54490 3.78118 -0.013853 -0.073448 -0.028319
3.67088 9.19555 2.94727 -0.075914 -0.035041 -0.065463
3.99946 8.72397 4.63168 -0.006475 0.001943 -0.010228
5.13261 8.26564 3.34635 -0.002865 0.022511 -0.008336
5.57874 11.65213 1.90655 0.055348 -0.024921 0.036109
3.49170 11.61241 4.77940 0.036894 0.039451 -0.026007
11.42120 11.09529 4.23941 -1.908647 -0.509241 0.555653
11.17315 11.87858 6.60031 0.014365 -0.198050 0.008158
14.48743 8.89678 6.11771 -0.412413 0.287112 -0.676400
13.60317 8.40855 3.90365 -0.554650 0.296488 0.367683
10.58154 7.28132 7.06640 0.013320 -0.004093 0.160760
12.75491 7.71486 8.13340 -0.054467 0.148435 -0.187462
9.77189 9.49213 8.71353 -0.015050 -0.186367 -0.104308
11.18410 9.75826 9.50675 0.173047 -0.244066 -0.177595
14.23055 11.37901 4.66853 -1.088637 0.245933 -0.018573
12.28394 11.94182 5.35197 3.609720 -2.110459 -1.693750
19.22615 12.92759 8.06698 0.621876 0.230539 0.297082
20.66826 12.79159 6.97717 0.046403 -0.160567 -0.168070
17.92125 12.48846 4.44263 -0.130463 -0.261379 0.610227
17.10198 12.00872 8.90940 0.235820 0.104047 0.277504
16.98549 10.51571 7.79054 -1.154266 1.397176 0.860251
16.08300 12.18264 7.33375 1.476579 -1.300613 1.449131
17.49040 16.54478 6.55606 0.209710 -0.301396 0.025414
17.57089 15.66688 8.09430 0.057404 -0.072856 -0.096000
16.55664 15.06395 6.76817 0.385187 -0.145591 -0.008645
19.01950 15.09677 4.05324 -0.035463 -0.079676 0.236510
20.39604 16.19475 7.26621 0.036969 0.032475 -0.071372
19.06830 8.35041 4.77236 0.025627 -0.027050 0.025478
19.94635 8.00667 7.06126 0.029012 -0.207444 -0.086562
15.52378 5.81280 5.67889 0.163100 0.122239 0.030085
16.52566 7.32530 4.00222 0.010280 0.030102 0.010906
15.58240 8.36859 8.37016 0.030296 -0.099992 -0.206007
16.11483 5.97472 8.28816 0.099787 0.033341 -0.021393
17.88182 8.70602 9.66156 0.002965 -0.056853 0.079589
18.57550 7.16910 9.65499 -0.346085 0.243041 -0.165519
18.55385 5.42809 3.94430 -0.018654 0.016749 0.010272
18.09808 4.43481 5.21144 -0.057103 0.076054 -0.056869
-----------------------------------------------------------------------------------
total drift: 0.014218 0.030768 0.016696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.9918781137 eV
energy without entropy= -378.0034741943 energy(sigma->0) = -377.99574347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.505 0.013 2.191
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.673 1.487 0.014 2.174
5 0.666 1.463 0.015 2.144
6 0.669 1.476 0.017 2.161
7 0.670 0.966 0.335 1.970
8 0.674 0.969 0.324 1.967
9 0.678 0.979 0.304 1.962
10 0.680 0.905 0.189 1.774
11 0.678 0.983 0.240 1.901
12 0.668 0.977 0.360 2.005
13 0.668 0.923 0.297 1.888
14 0.671 0.948 0.262 1.882
15 0.678 0.969 0.228 1.874
16 0.680 0.979 0.236 1.894
17 1.244 2.947 0.010 4.202
18 1.241 2.979 0.006 4.225
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.242 2.941 0.009 4.192
22 1.235 2.991 0.005 4.231
23 1.241 2.949 0.010 4.200
24 1.246 2.937 0.011 4.194
25 0.974 2.214 0.007 3.194
26 0.967 2.225 0.014 3.205
27 1.035 1.951 0.011 2.996
28 0.974 2.177 0.006 3.157
29 0.961 2.237 0.013 3.212
30 0.964 2.229 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.143 0.001 0.000 0.144
43 0.147 0.001 0.000 0.147
44 0.145 0.001 0.000 0.145
45 0.145 0.001 0.000 0.146
46 0.152 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.159 0.004 0.000 0.164
50 0.150 0.003 0.000 0.153
51 0.105 0.001 0.000 0.106
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.146 0.005 0.000 0.152
55 0.164 0.002 0.000 0.166
56 0.152 0.002 0.000 0.154
57 0.144 0.001 0.000 0.145
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.04 55.31 3.01 91.36
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 668.493
User time (sec): 604.602
System time (sec): 63.891
Elapsed time (sec): 671.572
Maximum memory used (kb): 1291676.
Average memory used (kb): N/A
Minor page faults: 282010
Major page faults: 0
Voluntary context switches: 11740