iterations/neb0_image08_iter35_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 05:27:44
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 0.343- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.278 0.394 0.296- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.148 0.454 0.245- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.647 0.469- 53 1.09 52 1.15 12 1.71 13 1.89
5 0.575 0.593 0.539- 55 1.17 12 1.92
6 0.585 0.777 0.468- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.279 0.488 0.302- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.180 0.533 0.263- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.369 0.537 0.375- 51 1.44 42 1.46 43 1.51 18 1.65 25 1.76 27 2.18
10 0.442 0.460 0.337- 45 1.50 25 1.77
11 0.384 0.418 0.505- 47 1.51 46 1.51 25 1.72 26 1.73
12 0.616 0.585 0.441- 22 1.68 4 1.71 21 1.81 5 1.92
13 0.635 0.731 0.422- 24 1.67 23 1.68 4 1.89 6 1.91
14 0.626 0.423 0.419- 64 1.48 63 1.52 22 1.63 28 1.75
15 0.560 0.323 0.348- 65 1.49 66 1.50 28 1.72 30 1.75
16 0.556 0.368 0.545- 67 1.49 68 1.51 29 1.68 28 1.81
17 0.292 0.518 0.203- 33 0.98 7 1.65
18 0.317 0.512 0.375- 7 1.65 9 1.65
19 0.204 0.561 0.169- 40 0.98 8 1.68
20 0.144 0.593 0.292- 41 0.97 8 1.66
21 0.585 0.590 0.337- 54 1.03 12 1.81
22 0.623 0.502 0.444- 14 1.63 12 1.68
23 0.629 0.717 0.312- 61 0.97 13 1.68
24 0.681 0.776 0.436- 62 0.96 13 1.67
25 0.397 0.467 0.415- 11 1.72 9 1.76 10 1.77
26 0.356 0.457 0.592- 48 1.01 49 1.01 11 1.73
27 0.422 0.568 0.284- 42 1.16 51 1.28 9 2.18
28 0.579 0.372 0.434- 15 1.72 14 1.75 16 1.81
29 0.592 0.387 0.627- 69 1.02 70 1.03 16 1.68
30 0.594 0.259 0.307- 72 1.01 71 1.01 15 1.75
31 0.215 0.496 0.402- 1 1.10
32 0.235 0.576 0.367- 1 1.11
33 0.267 0.541 0.173- 17 0.98
34 0.273 0.371 0.361- 2 1.10
35 0.310 0.375 0.269- 2 1.10
36 0.251 0.378 0.251- 2 1.10
37 0.121 0.460 0.195- 3 1.10
38 0.132 0.437 0.307- 3 1.10
39 0.170 0.413 0.222- 3 1.10
40 0.185 0.583 0.126- 19 0.98
41 0.116 0.580 0.317- 20 0.97
42 0.384 0.556 0.286- 27 1.16 9 1.46
43 0.371 0.595 0.439- 9 1.51
44 0.484 0.443 0.413-
45 0.456 0.423 0.255- 10 1.50
46 0.352 0.366 0.466- 11 1.51
47 0.425 0.386 0.541- 11 1.51
48 0.325 0.475 0.578- 26 1.01
49 0.372 0.489 0.633- 26 1.01
50 0.479 0.559 0.314-
51 0.397 0.592 0.346- 27 1.28 9 1.44
52 0.636 0.643 0.538- 4 1.15
53 0.687 0.634 0.462- 4 1.09
54 0.599 0.624 0.294- 21 1.03
55 0.569 0.599 0.616- 5 1.17
56 0.589 0.517 0.522-
57 0.539 0.615 0.486-
58 0.584 0.828 0.438- 6 1.11
59 0.586 0.784 0.541- 6 1.10
60 0.552 0.754 0.453- 6 1.10
61 0.635 0.754 0.273- 23 0.97
62 0.680 0.808 0.485- 24 0.96
63 0.636 0.419 0.319- 14 1.52
64 0.665 0.402 0.473- 14 1.48
65 0.518 0.291 0.380- 15 1.49
66 0.552 0.366 0.269- 15 1.50
67 0.519 0.418 0.559- 16 1.49
68 0.538 0.298 0.554- 16 1.51
69 0.596 0.435 0.645- 29 1.02
70 0.619 0.358 0.644- 29 1.03
71 0.619 0.271 0.264- 30 1.01
72 0.604 0.222 0.348- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225850050 0.524980720 0.343489390
0.278131820 0.394307100 0.295671280
0.147998350 0.453780310 0.245010760
0.652298360 0.646738010 0.469233810
0.574575540 0.592866390 0.539010240
0.584758130 0.777155490 0.467958430
0.279117530 0.487556540 0.301662030
0.179647450 0.533412820 0.262687000
0.368963270 0.537258020 0.375140040
0.441586440 0.460205600 0.336894440
0.383546360 0.417656860 0.505076490
0.615688700 0.584870250 0.441110660
0.635357750 0.730651900 0.422079240
0.626470780 0.422653940 0.418733270
0.560254850 0.322859220 0.348339590
0.555720530 0.368121350 0.544892240
0.292017180 0.518359170 0.202779610
0.316684330 0.511784590 0.374873290
0.204213260 0.561122100 0.169455580
0.144142570 0.593284140 0.291519010
0.585116690 0.590075110 0.337172510
0.622738570 0.501704010 0.444155980
0.629175440 0.716730900 0.312486940
0.681251880 0.776388430 0.436196940
0.397353040 0.466506640 0.414737910
0.355534650 0.456880740 0.591675340
0.421985380 0.568172460 0.284399880
0.579437850 0.371874470 0.434382200
0.591649340 0.386756610 0.626800160
0.594239850 0.258918850 0.307362710
0.214583720 0.496337050 0.402158180
0.234565270 0.575689850 0.367326670
0.267241730 0.541107030 0.172516420
0.272772050 0.370872470 0.360966760
0.309725440 0.374863870 0.269068640
0.251362420 0.377767580 0.250813810
0.121475720 0.460395670 0.195134120
0.132314320 0.436607670 0.307468650
0.170007060 0.413373980 0.221779580
0.184915370 0.582681450 0.125623890
0.115596880 0.580484720 0.317016220
0.384233890 0.556005060 0.286121640
0.371277800 0.595379210 0.439427020
0.483539370 0.442636590 0.412581330
0.455684180 0.422877490 0.254930520
0.352479610 0.366088310 0.465937920
0.425360480 0.385763980 0.541100640
0.324827350 0.474809900 0.578053440
0.371740930 0.488722790 0.632904130
0.478504170 0.558660100 0.314438140
0.396950440 0.591571210 0.345671140
0.635728580 0.643391380 0.538364840
0.687455770 0.634397440 0.462278400
0.599303500 0.623880560 0.293888210
0.569157570 0.599102720 0.615780790
0.588822950 0.517052000 0.521641040
0.538789960 0.614668330 0.486196070
0.583584860 0.827890770 0.438402680
0.586365160 0.783677300 0.540911870
0.552204260 0.754081650 0.452929850
0.635005250 0.754017840 0.273012160
0.680272970 0.807526890 0.485057210
0.636395090 0.418531460 0.319355170
0.665411330 0.402461400 0.473019900
0.518255470 0.290874650 0.380377110
0.551613530 0.366188910 0.268515250
0.519407040 0.418258570 0.558523860
0.537554230 0.298205820 0.554044750
0.596257740 0.435391340 0.644677250
0.618740980 0.358351160 0.644120810
0.618914600 0.271345270 0.264480010
0.603772890 0.221678750 0.348205020
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)
0.22585005 0.52498072 0.34348939
0.27813182 0.39430710 0.29567128
0.14799835 0.45378031 0.24501076
0.65229836 0.64673801 0.46923381
0.57457554 0.59286639 0.53901024
0.58475813 0.77715549 0.46795843
0.27911753 0.48755654 0.30166203
0.17964745 0.53341282 0.26268700
0.36896327 0.53725802 0.37514004
0.44158644 0.46020560 0.33689444
0.38354636 0.41765686 0.50507649
0.61568870 0.58487025 0.44111066
0.63535775 0.73065190 0.42207924
0.62647078 0.42265394 0.41873327
0.56025485 0.32285922 0.34833959
0.55572053 0.36812135 0.54489224
0.29201718 0.51835917 0.20277961
0.31668433 0.51178459 0.37487329
0.20421326 0.56112210 0.16945558
0.14414257 0.59328414 0.29151901
0.58511669 0.59007511 0.33717251
0.62273857 0.50170401 0.44415598
0.62917544 0.71673090 0.31248694
0.68125188 0.77638843 0.43619694
0.39735304 0.46650664 0.41473791
0.35553465 0.45688074 0.59167534
0.42198538 0.56817246 0.28439988
0.57943785 0.37187447 0.43438220
0.59164934 0.38675661 0.62680016
0.59423985 0.25891885 0.30736271
0.21458372 0.49633705 0.40215818
0.23456527 0.57568985 0.36732667
0.26724173 0.54110703 0.17251642
0.27277205 0.37087247 0.36096676
0.30972544 0.37486387 0.26906864
0.25136242 0.37776758 0.25081381
0.12147572 0.46039567 0.19513412
0.13231432 0.43660767 0.30746865
0.17000706 0.41337398 0.22177958
0.18491537 0.58268145 0.12562389
0.11559688 0.58048472 0.31701622
0.38423389 0.55600506 0.28612164
0.37127780 0.59537921 0.43942702
0.48353937 0.44263659 0.41258133
0.45568418 0.42287749 0.25493052
0.35247961 0.36608831 0.46593792
0.42536048 0.38576398 0.54110064
0.32482735 0.47480990 0.57805344
0.37174093 0.48872279 0.63290413
0.47850417 0.55866010 0.31443814
0.39695044 0.59157121 0.34567114
0.63572858 0.64339138 0.53836484
0.68745577 0.63439744 0.46227840
0.59930350 0.62388056 0.29388821
0.56915757 0.59910272 0.61578079
0.58882295 0.51705200 0.52164104
0.53878996 0.61466833 0.48619607
0.58358486 0.82789077 0.43840268
0.58636516 0.78367730 0.54091187
0.55220426 0.75408165 0.45292985
0.63500525 0.75401784 0.27301216
0.68027297 0.80752689 0.48505721
0.63639509 0.41853146 0.31935517
0.66541133 0.40246140 0.47301990
0.51825547 0.29087465 0.38037711
0.55161353 0.36618891 0.26851525
0.51940704 0.41825857 0.55852386
0.53755423 0.29820582 0.55404475
0.59625774 0.43539134 0.64467725
0.61874098 0.35835116 0.64412081
0.61891460 0.27134527 0.26448001
0.60377289 0.22167875 0.34820502
position of ions in cartesian coordinates (Angst):
6.77550150 10.49961440 5.15234085
8.34395460 7.88614200 4.43506920
4.43995050 9.07560620 3.67516140
19.56895080 12.93476020 7.03850715
17.23726620 11.85732780 8.08515360
17.54274390 15.54310980 7.01937645
8.37352590 9.75113080 4.52493045
5.38942350 10.66825640 3.94030500
11.06889810 10.74516040 5.62710060
13.24759320 9.20411200 5.05341660
11.50639080 8.35313720 7.57614735
18.47066100 11.69740500 6.61665990
19.06073250 14.61303800 6.33118860
18.79412340 8.45307880 6.28099905
16.80764550 6.45718440 5.22509385
16.67161590 7.36242700 8.17338360
8.76051540 10.36718340 3.04169415
9.50052990 10.23569180 5.62309935
6.12639780 11.22244200 2.54183370
4.32427710 11.86568280 4.37278515
17.55350070 11.80150220 5.05758765
18.68215710 10.03408020 6.66233970
18.87526320 14.33461800 4.68730410
20.43755640 15.52776860 6.54295410
11.92059120 9.33013280 6.22106865
10.66603950 9.13761480 8.87513010
12.65956140 11.36344920 4.26599820
17.38313550 7.43748940 6.51573300
17.74948020 7.73513220 9.40200240
17.82719550 5.17837700 4.61044065
6.43751160 9.92674100 6.03237270
7.03695810 11.51379700 5.50990005
8.01725190 10.82214060 2.58774630
8.18316150 7.41744940 5.41450140
9.29176320 7.49727740 4.03602960
7.54087260 7.55535160 3.76220715
3.64427160 9.20791340 2.92701180
3.96942960 8.73215340 4.61202975
5.10021180 8.26747960 3.32669370
5.54746110 11.65362900 1.88435835
3.46790640 11.60969440 4.75524330
11.52701670 11.12010120 4.29182460
11.13833400 11.90758420 6.59140530
14.50618110 8.85273180 6.18871995
13.67052540 8.45754980 3.82395780
10.57438830 7.32176620 6.98906880
12.76081440 7.71527960 8.11650960
9.74482050 9.49619800 8.67080160
11.15222790 9.77445580 9.49356195
14.35512510 11.17320200 4.71657210
11.90851320 11.83142420 5.18506710
19.07185740 12.86782760 8.07547260
20.62367310 12.68794880 6.93417600
17.97910500 12.47761120 4.40832315
17.07472710 11.98205440 9.23671185
17.66468850 10.34104000 7.82461560
16.16369880 12.29336660 7.29294105
17.50754580 16.55781540 6.57604020
17.59095480 15.67354600 8.11367805
16.56612780 15.08163300 6.79394775
19.05015750 15.08035680 4.09518240
20.40818910 16.15053780 7.27585815
19.09185270 8.37062920 4.79032755
19.96233990 8.04922800 7.09529850
15.54766410 5.81749300 5.70565665
16.54840590 7.32377820 4.02772875
15.58221120 8.36517140 8.37785790
16.12662690 5.96411640 8.31067125
17.88773220 8.70782680 9.67015875
18.56222940 7.16702320 9.66181215
18.56743800 5.42690540 3.96720015
18.11318670 4.43357500 5.22307530
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2380
Maximum index for augmentation-charges 1422 (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) : 0.1431846E+04 (-0.4411504E+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 = 15132.39801683
-Hartree energ DENC = -20676.57558276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.05808752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00843892
eigenvalues EBANDS = -1092.87643085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1431.84560400 eV
energy without entropy = 1431.85404292 energy(sigma->0) = 1431.84841697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1197155E+04 (-0.1122729E+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 = 15132.39801683
-Hartree energ DENC = -20676.57558276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.05808752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06570049
eigenvalues EBANDS = -2290.10530118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.69087308 eV
energy without entropy = 234.62517259 energy(sigma->0) = 234.66897292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5726413E+03 (-0.5677086E+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 = 15132.39801683
-Hartree energ DENC = -20676.57558276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.05808752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2862.69253270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.95046312 eV
energy without entropy = -337.96205893 energy(sigma->0) = -337.95432839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7560209E+02 (-0.7501293E+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 = 15132.39801683
-Hartree energ DENC = -20676.57558276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.05808752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2938.29462513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55255555 eV
energy without entropy = -413.56415136 energy(sigma->0) = -413.55642082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1896193E+01 (-0.1888980E+01)
number of electron 183.9999866 magnetization
augmentation part 8.0301064 magnetization
Broyden mixing:
rms(total) = 0.41343E+01 rms(broyden)= 0.41318E+01
rms(prec ) = 0.42903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -20676.57558276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.05808752
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2940.19081860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44874902 eV
energy without entropy = -415.46034483 energy(sigma->0) = -415.45261429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4275831E+02 (-0.1431662E+02)
number of electron 183.9999884 magnetization
augmentation part 6.1233066 magnetization
Broyden mixing:
rms(total) = 0.20215E+01 rms(broyden)= 0.20207E+01
rms(prec ) = 0.20584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21087.44142786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.07259152
PAW double counting = 9941.11412079 -9795.25517807
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2505.83186212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.69043750 eV
energy without entropy = -372.70203331 energy(sigma->0) = -372.69430277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3132567E+01 (-0.1170192E+01)
number of electron 183.9999884 magnetization
augmentation part 5.8923187 magnetization
Broyden mixing:
rms(total) = 0.10074E+01 rms(broyden)= 0.10072E+01
rms(prec ) = 0.10324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.2640 1.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21211.34861352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.06127787
PAW double counting = 14430.65538634 -14285.26223428
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2385.31500498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.55787032 eV
energy without entropy = -369.56946615 energy(sigma->0) = -369.56173560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1361465E+01 (-0.1756551E+00)
number of electron 183.9999883 magnetization
augmentation part 5.9459674 magnetization
Broyden mixing:
rms(total) = 0.42597E+00 rms(broyden)= 0.42594E+00
rms(prec ) = 0.44436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2756 1.0637 1.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21286.81618234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.94804748
PAW double counting = 16612.73810084 -16467.53813673
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2312.17955307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.19640558 eV
energy without entropy = -368.20800140 energy(sigma->0) = -368.20027085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5318356E+00 (-0.6373760E-01)
number of electron 183.9999883 magnetization
augmentation part 5.9376996 magnetization
Broyden mixing:
rms(total) = 0.92760E-01 rms(broyden)= 0.92694E-01
rms(prec ) = 0.11344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.2798 1.0665 1.0665 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21366.33506379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.71213379
PAW double counting = 18229.19922132 -18084.20615427
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2235.68602533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.66457003 eV
energy without entropy = -367.67616585 energy(sigma->0) = -367.66843530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5935856E-01 (-0.1068461E-01)
number of electron 183.9999884 magnetization
augmentation part 5.9224060 magnetization
Broyden mixing:
rms(total) = 0.67984E-01 rms(broyden)= 0.67967E-01
rms(prec ) = 0.84960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
2.2061 0.8746 1.0890 1.0890 1.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21389.73667625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.29791851
PAW double counting = 18265.39986010 -18120.38558215
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2212.83204995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60521147 eV
energy without entropy = -367.61680730 energy(sigma->0) = -367.60907675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3271135E-01 (-0.2082783E-02)
number of electron 183.9999883 magnetization
augmentation part 5.9192681 magnetization
Broyden mixing:
rms(total) = 0.39144E-01 rms(broyden)= 0.39137E-01
rms(prec ) = 0.55878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.3455 2.3455 0.9354 0.9354 1.0846 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21408.25172913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.58754837
PAW double counting = 18242.43873898 -18097.36108722
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2194.63728937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.57250012 eV
energy without entropy = -367.58409595 energy(sigma->0) = -367.57636540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2238497E-01 (-0.1633280E-02)
number of electron 183.9999884 magnetization
augmentation part 5.9189097 magnetization
Broyden mixing:
rms(total) = 0.20209E-01 rms(broyden)= 0.20204E-01
rms(prec ) = 0.34108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.7751 2.5316 1.1102 1.1102 0.9601 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21430.98316503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.94532712
PAW double counting = 18220.81763124 -18075.68933234
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2172.29189441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.55011515 eV
energy without entropy = -367.56171099 energy(sigma->0) = -367.55398043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7298928E-03 (-0.1340802E-02)
number of electron 183.9999884 magnetization
augmentation part 5.9162218 magnetization
Broyden mixing:
rms(total) = 0.15052E-01 rms(broyden)= 0.15047E-01
rms(prec ) = 0.23945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
3.1222 2.4981 1.2531 1.2531 1.0316 1.0316 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21447.63111850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.16257682
PAW double counting = 18200.49582999 -18055.34434147
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2155.88365036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.54938526 eV
energy without entropy = -367.56098109 energy(sigma->0) = -367.55325054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1103048E-01 (-0.6297949E-03)
number of electron 183.9999884 magnetization
augmentation part 5.9160563 magnetization
Broyden mixing:
rms(total) = 0.10175E-01 rms(broyden)= 0.10170E-01
rms(prec ) = 0.15793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
3.8761 2.5161 1.9374 1.1495 1.1495 0.9355 0.9355 1.0021 1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21459.91136138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.25480083
PAW double counting = 18181.61535640 -18036.45012104
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2143.72040879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.56041574 eV
energy without entropy = -367.57201156 energy(sigma->0) = -367.56428101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1136983E-01 (-0.3736989E-03)
number of electron 183.9999884 magnetization
augmentation part 5.9153558 magnetization
Broyden mixing:
rms(total) = 0.53908E-02 rms(broyden)= 0.53879E-02
rms(prec ) = 0.85569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
5.3223 2.5407 2.4258 1.1129 1.1129 0.9401 1.0066 1.0066 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21470.90570561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.33470307
PAW double counting = 18172.22349713 -18027.05297660
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.82262180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.57178557 eV
energy without entropy = -367.58338139 energy(sigma->0) = -367.57565084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8880903E-02 (-0.1952993E-03)
number of electron 183.9999884 magnetization
augmentation part 5.9148730 magnetization
Broyden mixing:
rms(total) = 0.42003E-02 rms(broyden)= 0.41981E-02
rms(prec ) = 0.57367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
5.6310 2.6138 2.4432 1.1823 1.1823 1.1154 0.9131 0.9913 0.9913 0.9300
0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21476.75201269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36688741
PAW double counting = 18172.41304557 -18027.24092514
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2127.01897987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.58066647 eV
energy without entropy = -367.59226229 energy(sigma->0) = -367.58453175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8092025E-02 (-0.5629266E-04)
number of electron 183.9999884 magnetization
augmentation part 5.9153481 magnetization
Broyden mixing:
rms(total) = 0.30104E-02 rms(broyden)= 0.30094E-02
rms(prec ) = 0.41005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
6.1295 3.0879 2.4696 1.7042 1.3680 0.9951 0.9951 0.9983 1.0001 1.0001
0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21478.10339606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.35754818
PAW double counting = 18177.28431506 -18032.11162190
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2125.66692203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.58875850 eV
energy without entropy = -367.60035432 energy(sigma->0) = -367.59262377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8487838E-02 (-0.6118322E-04)
number of electron 183.9999884 magnetization
augmentation part 5.9149944 magnetization
Broyden mixing:
rms(total) = 0.17104E-02 rms(broyden)= 0.17100E-02
rms(prec ) = 0.22935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
6.9757 3.4005 2.3431 2.3431 1.2219 1.2219 0.8667 0.9278 0.9278 1.0242
1.0242 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21479.59550114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.35125585
PAW double counting = 18184.86180501 -18039.69009572
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2124.17602858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.59724633 eV
energy without entropy = -367.60884216 energy(sigma->0) = -367.60111161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2607184E-02 (-0.1040039E-04)
number of electron 183.9999884 magnetization
augmentation part 5.9149708 magnetization
Broyden mixing:
rms(total) = 0.12657E-02 rms(broyden)= 0.12655E-02
rms(prec ) = 0.16677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
7.2413 3.8112 2.4232 2.4232 1.3512 1.3512 1.0041 1.0041 1.0407 1.0407
0.9231 0.9231 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.04641315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34648168
PAW double counting = 18184.53964520 -18039.36683224
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.72405325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.59985352 eV
energy without entropy = -367.61144934 energy(sigma->0) = -367.60371879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2332753E-02 (-0.1285729E-04)
number of electron 183.9999884 magnetization
augmentation part 5.9149475 magnetization
Broyden mixing:
rms(total) = 0.83083E-03 rms(broyden)= 0.83029E-03
rms(prec ) = 0.10627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
7.5471 4.0289 2.4329 2.4329 1.4408 1.4408 0.9451 0.9451 1.0394 1.0394
1.0942 0.9602 0.9602 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.28494114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34245874
PAW double counting = 18183.75509068 -18038.58209658
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.48401621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60218627 eV
energy without entropy = -367.61378209 energy(sigma->0) = -367.60605154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6777649E-03 (-0.1771219E-05)
number of electron 183.9999884 magnetization
augmentation part 5.9148606 magnetization
Broyden mixing:
rms(total) = 0.61858E-03 rms(broyden)= 0.61847E-03
rms(prec ) = 0.79802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9475
7.9223 4.6641 2.6208 2.6208 1.5183 1.5183 1.2270 1.2270 1.0020 1.0020
0.9423 0.9423 1.0285 1.0285 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.41546310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34284181
PAW double counting = 18183.59459409 -18038.42171486
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.35444022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60286404 eV
energy without entropy = -367.61445986 energy(sigma->0) = -367.60672931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8337740E-03 (-0.4807226E-05)
number of electron 183.9999884 magnetization
augmentation part 5.9148998 magnetization
Broyden mixing:
rms(total) = 0.37891E-03 rms(broyden)= 0.37850E-03
rms(prec ) = 0.47072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
8.1281 5.0672 2.6070 2.6070 1.8864 1.2423 1.2423 1.2458 1.2458 0.9726
0.9726 0.9375 0.9375 0.9809 0.9809 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.48040876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34100352
PAW double counting = 18182.83484910 -18037.66173932
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.28872059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60369781 eV
energy without entropy = -367.61529363 energy(sigma->0) = -367.60756308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1602855E-03 (-0.4879240E-06)
number of electron 183.9999884 magnetization
augmentation part 5.9148813 magnetization
Broyden mixing:
rms(total) = 0.34117E-03 rms(broyden)= 0.34109E-03
rms(prec ) = 0.40874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
8.2844 5.2944 2.8711 2.5374 2.1780 1.2449 1.2449 1.2851 1.2851 1.0085
1.0085 0.9558 0.9558 1.0834 0.9501 0.9501 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.52235857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34168288
PAW double counting = 18183.13942009 -18037.96652380
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.24739694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60385810 eV
energy without entropy = -367.61545392 energy(sigma->0) = -367.60772337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1683204E-03 (-0.5926316E-06)
number of electron 183.9999884 magnetization
augmentation part 5.9148542 magnetization
Broyden mixing:
rms(total) = 0.16779E-03 rms(broyden)= 0.16760E-03
rms(prec ) = 0.22317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
8.3491 5.6993 3.1290 2.3859 2.3859 1.2796 1.2796 1.3390 1.2326 1.2326
1.0131 1.0131 0.9512 0.9512 0.9261 0.9560 0.9560 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.55064616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34186180
PAW double counting = 18182.88603693 -18037.71322566
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.21937156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60402642 eV
energy without entropy = -367.61562224 energy(sigma->0) = -367.60789169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8884769E-04 (-0.2786139E-06)
number of electron 183.9999884 magnetization
augmentation part 5.9148480 magnetization
Broyden mixing:
rms(total) = 0.19624E-03 rms(broyden)= 0.19618E-03
rms(prec ) = 0.22407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
8.4432 5.9575 3.4880 2.4224 2.4057 1.9719 1.1481 1.1481 1.2717 1.2717
0.9998 0.9998 0.9562 0.9562 1.0554 1.0554 0.9045 0.9045 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.56381443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34172125
PAW double counting = 18182.82316451 -18037.65034798
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.20615685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60411526 eV
energy without entropy = -367.61571109 energy(sigma->0) = -367.60798054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5953313E-04 (-0.1916126E-06)
number of electron 183.9999884 magnetization
augmentation part 5.9148551 magnetization
Broyden mixing:
rms(total) = 0.10107E-03 rms(broyden)= 0.10105E-03
rms(prec ) = 0.11985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9997
8.6371 6.2771 4.0149 2.5653 2.5653 2.0455 1.2828 1.2828 1.0108 1.0108
1.1571 1.1571 1.2176 0.9433 0.9433 1.0887 1.0887 0.9505 0.9505 0.9020
0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.57803920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34168991
PAW double counting = 18182.79220663 -18037.61932529
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.19202509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60417480 eV
energy without entropy = -367.61577062 energy(sigma->0) = -367.60804007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2782329E-04 (-0.2098422E-06)
number of electron 183.9999884 magnetization
augmentation part 5.9148561 magnetization
Broyden mixing:
rms(total) = 0.12922E-03 rms(broyden)= 0.12911E-03
rms(prec ) = 0.13781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9907
8.6352 6.6143 4.2427 2.6297 2.6297 1.8967 1.1971 1.1971 1.3399 1.3399
1.2399 1.2399 1.0000 1.0000 0.9458 0.9458 1.1069 0.9141 0.9141 0.9076
0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.58835078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34170840
PAW double counting = 18182.83112868 -18037.65821255
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.18179461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60420262 eV
energy without entropy = -367.61579844 energy(sigma->0) = -367.60806789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1033570E-04 (-0.5741712E-07)
number of electron 183.9999884 magnetization
augmentation part 5.9148636 magnetization
Broyden mixing:
rms(total) = 0.65833E-04 rms(broyden)= 0.65819E-04
rms(prec ) = 0.72685E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
8.7307 6.8392 4.5328 2.7248 2.5337 2.2060 1.2620 1.2620 1.4982 1.4982
1.3349 0.9942 0.9942 1.1467 1.1467 0.9423 0.9423 0.9013 0.9013 0.9585
0.9585 0.9146 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.58894086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34160794
PAW double counting = 18182.85778865 -18037.68486921
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.18111771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60421296 eV
energy without entropy = -367.61580878 energy(sigma->0) = -367.60807823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8031111E-05 (-0.5900256E-07)
number of electron 183.9999884 magnetization
augmentation part 5.9148636 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15132.39801683
-Hartree energ DENC = -21480.59040458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34157408
PAW double counting = 18182.87488602 -18037.70197159
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2123.17962317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60422099 eV
energy without entropy = -367.61581681 energy(sigma->0) = -367.60808626
--------------------------------------------------------------------------------------------------------
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 -57.5971 2 -57.5575 3 -58.0153 4 -57.8250 5 -57.6148
6 -58.0003 7 -93.1346 8 -93.5164 9 -93.8280 10 -94.1553
11 -93.0714 12 -93.5706 13 -93.7636 14 -93.3200 15 -92.7315
16 -92.8891 17 -79.4692 18 -79.9026 19 -80.4940 20 -80.2589
21 -78.8967 22 -80.3393 23 -80.3252 24 -80.2179 25 -72.5184
26 -72.5282 27 -73.2505 28 -72.0488 29 -72.5540 30 -72.1959
31 -41.7713 32 -41.6464 33 -43.4858 34 -41.3563 35 -41.3454
36 -41.4284 37 -41.8196 38 -41.8446 39 -41.7852 40 -44.7375
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51 -43.8514 52 -41.8836 53 -42.0122 54 -42.5200 55 -40.8808
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66 -39.5949 67 -39.6648 68 -39.8327 69 -43.1867 70 -43.1646
71 -42.9691 72 -43.0522
E-fermi : -3.5437 XC(G=0): -1.0357 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -24.4763 2.00000
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128 0.9913 -0.00000
129 1.0580 -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 13.539 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.539 18.002 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.317 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
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0.003 0.004 0.005 -0.002 8.434 -0.010 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.333 -3.120 0.087 0.185 -0.024 0.013 0.029 -0.004
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0.087 -0.065 1.590 -0.003 -0.007 0.138 -0.003 0.006
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0.029 -0.016 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 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 4227.01924 4628.17328 6277.19295 558.31007 -570.94897 1049.49410
Hartree 6223.69824 6788.72210 8468.17816 510.24246 -503.86562 1065.76218
E(xc) -718.69313 -719.76554 -719.16884 -0.19560 -0.57563 -0.57730
Local -12427.65062-13417.31941-16716.75073 -1066.63550 1053.45805 -2124.81142
n-local -54.34282 -52.83062 -51.42568 1.30358 5.54474 0.86239
augment 9.46306 10.33627 8.75843 -0.45592 0.99205 -0.21143
Kinetic 2722.28036 2734.19113 2698.06185 10.04362 17.36697 9.16551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4629383 -15.7300544 -22.3911258 12.6127082 1.9715956 -0.3159721
in kB -0.9725107 -2.8002596 -3.9860616 2.2453106 0.3509829 -0.0562493
external PRESSURE = -2.5862773 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)
-----------------------------------------------------------------------------------
6.77550 10.49961 5.15234 -0.043248 -0.014843 0.016858
8.34395 7.88614 4.43507 0.019533 0.036421 0.039913
4.43995 9.07561 3.67516 0.015087 -0.022229 -0.002256
19.56895 12.93476 7.03851 1.263682 1.805487 1.096375
17.23727 11.85733 8.08515 -2.511337 -2.068592 -2.345114
17.54274 15.54311 7.01938 0.234464 -0.141346 -0.005393
8.37353 9.75113 4.52493 -0.248687 0.000494 -0.108151
5.38942 10.66826 3.94030 -0.095473 -0.067898 0.042461
11.06890 10.74516 5.62710 -3.418449 -3.907660 3.869068
13.24759 9.20411 5.05342 3.210354 2.631305 2.732075
11.50639 8.35314 7.57615 -0.392027 -0.929107 0.472071
18.47066 11.69741 6.61666 -5.627656 -2.052022 -1.924966
19.06073 14.61304 6.33119 0.140479 -0.049465 -0.157515
18.79412 8.45308 6.28100 0.125448 -0.844684 -1.158729
16.80765 6.45718 5.22509 -0.238260 -0.387549 -0.990228
16.67162 7.36243 8.17338 -0.874339 -0.355733 -1.377920
8.76052 10.36718 3.04169 -0.056111 0.046126 -0.064481
9.50053 10.23569 5.62310 -0.078659 0.191601 0.100405
6.12640 11.22244 2.54183 -0.220590 0.092680 -0.216852
4.32428 11.86568 4.37279 -0.321802 0.145528 0.080799
17.55350 11.80150 5.05759 2.380792 1.153917 0.966624
18.68216 10.03408 6.66234 0.922459 0.517876 -0.100187
18.87526 14.33462 4.68730 0.175699 0.083432 0.280419
20.43756 15.52777 6.54295 -0.150205 0.108242 -0.346706
11.92059 9.33013 6.22107 0.778611 1.149170 -2.139824
10.66604 9.13761 8.87513 0.392084 -0.304565 -0.452243
12.65956 11.36345 4.26600 0.650843 -1.871449 3.921588
17.38314 7.43749 6.51573 0.493790 0.849526 1.512012
17.74948 7.73513 9.40200 1.288055 0.049216 0.973357
17.82720 5.17838 4.61044 -0.566392 0.657779 0.092167
6.43751 9.92674 6.03237 -0.036220 0.024750 0.004947
7.03696 11.51380 5.50990 -0.042839 -0.083054 -0.030634
8.01725 10.82214 2.58775 0.080398 -0.056779 0.055247
8.18316 7.41745 5.41450 -0.022444 -0.003893 0.089571
9.29176 7.49728 4.03603 0.030504 0.017386 -0.041373
7.54087 7.55535 3.76221 -0.036964 -0.051868 -0.061175
3.64427 9.20791 2.92701 -0.019217 -0.024169 -0.025211
3.96943 8.73215 4.61203 0.023894 0.029868 -0.038444
5.10021 8.26748 3.32669 -0.005438 -0.004303 -0.017827
5.54746 11.65363 1.88436 0.187850 -0.110937 0.172749
3.46791 11.60969 4.75524 0.156237 0.033358 -0.074165
11.52702 11.12010 4.29182 -2.324380 -0.259629 -5.022203
11.13833 11.90758 6.59141 -0.061690 -0.166336 0.125470
14.50618 8.85273 6.18872 -1.510979 0.246111 -1.714639
13.67053 8.45755 3.82396 -0.834626 0.143499 -0.125395
10.57439 7.32177 6.98907 0.097256 0.047057 0.392518
12.76081 7.71528 8.11651 -0.221041 0.197530 -0.123750
9.74482 9.49620 8.67080 -0.433945 0.124351 -0.042594
11.15223 9.77446 9.49356 0.206785 0.120746 0.169355
14.35513 11.17320 4.71657 -0.457460 -0.744150 -0.433664
11.90851 11.83142 5.18507 4.964010 3.349786 -1.586615
19.07186 12.86783 8.07547 1.668983 0.562238 -0.624913
20.62367 12.68795 6.93418 0.476523 0.525561 0.166016
17.97910 12.47761 4.40832 -0.852292 -1.141989 1.533113
17.07473 11.98205 9.23671 0.561629 0.110329 -2.194513
17.66469 10.34104 7.82462 -2.307938 3.025013 1.287908
16.16370 12.29337 7.29294 2.525660 -1.811709 2.740187
17.50755 16.55782 6.57604 0.154428 -0.163076 0.006574
17.59095 15.67355 8.11368 0.056898 -0.051525 -0.044560
16.56613 15.08163 6.79395 0.251703 -0.175315 -0.039521
19.05016 15.08036 4.09518 -0.009038 0.122140 -0.091849
20.40819 16.15054 7.27586 0.075372 0.359505 0.260195
19.09185 8.37063 4.79033 0.005228 -0.093354 0.431825
19.96234 8.04923 7.09530 0.084445 -0.343738 0.071176
15.54766 5.81749 5.70566 0.038266 -0.007830 0.050049
16.54841 7.32378 4.02773 0.026898 -0.112531 0.108559
15.58221 8.36517 8.37786 0.040105 -0.075389 -0.216232
16.12663 5.96412 8.31067 0.167640 0.199997 0.023398
17.88773 8.70783 9.67016 -0.078394 -0.032713 0.067276
18.56223 7.16702 9.66181 -0.281162 0.177469 -0.136183
18.56744 5.42691 3.96720 0.218692 0.030162 -0.163042
18.11319 4.43358 5.22308 0.188519 -0.434227 0.286742
-----------------------------------------------------------------------------------
total drift: -0.017228 0.020955 0.001183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -367.6042209866 eV
energy without entropy= -367.6158168085 energy(sigma->0) = -367.60808626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.500 0.013 2.185
2 0.672 1.507 0.017 2.197
3 0.672 1.504 0.017 2.192
4 0.684 1.523 0.014 2.221
5 0.666 1.278 0.008 1.952
6 0.669 1.487 0.017 2.173
7 0.670 0.970 0.339 1.979
8 0.673 0.967 0.323 1.963
9 0.676 0.998 0.338 2.012
10 0.679 0.803 0.143 1.624
11 0.678 0.980 0.236 1.894
12 0.670 0.917 0.316 1.903
13 0.668 0.934 0.307 1.908
14 0.672 0.959 0.274 1.905
15 0.679 0.983 0.240 1.902
16 0.681 0.981 0.237 1.899
17 1.243 2.950 0.010 4.203
18 1.244 2.964 0.006 4.214
19 1.242 2.949 0.010 4.201
20 1.244 2.946 0.010 4.201
21 1.256 2.852 0.008 4.115
22 1.242 2.976 0.005 4.223
23 1.244 2.947 0.010 4.201
24 1.247 2.946 0.011 4.204
25 0.982 2.181 0.007 3.169
26 0.966 2.232 0.015 3.213
27 1.132 1.773 0.013 2.918
28 0.975 2.183 0.006 3.164
29 0.963 2.251 0.014 3.228
30 0.967 2.232 0.015 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.158 0.004 0.000 0.162
43 0.147 0.001 0.000 0.147
44 0.129 0.000 0.000 0.129
45 0.143 0.001 0.000 0.144
46 0.150 0.001 0.000 0.151
47 0.148 0.001 0.000 0.149
48 0.163 0.004 0.000 0.168
49 0.162 0.004 0.000 0.166
50 0.110 0.000 0.000 0.111
51 0.141 0.003 0.000 0.144
52 0.146 0.002 0.000 0.149
53 0.160 0.002 0.000 0.163
54 0.138 0.004 0.000 0.143
55 0.144 0.002 0.000 0.146
56 0.107 0.001 0.000 0.109
57 0.119 0.001 0.000 0.120
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.164
63 0.149 0.001 0.000 0.149
64 0.154 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.150 0.001 0.000 0.151
68 0.150 0.001 0.000 0.150
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.163 0.004 0.000 0.167
72 0.165 0.004 0.000 0.169
--------------------------------------------------
tot 33.08 54.78 2.98 90.84
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 663.386
User time (sec): 598.985
System time (sec): 64.400
Elapsed time (sec): 664.561
Maximum memory used (kb): 1293160.
Average memory used (kb): N/A
Minor page faults: 349908
Major page faults: 0
Voluntary context switches: 11229