./iterations/neb0_image08_iter3_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:39:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.371 0.580 0.411- 32 1.10 31 1.10 8 1.87 7 1.88
2 0.367 0.468 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.464 0.509 0.392- 37 1.07 39 1.07 38 1.09 8 1.87
4 0.619 0.612 0.352- 52 1.10 53 1.11 13 1.86 12 1.87
5 0.587 0.518 0.504- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.632 0.718 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.433 0.590 0.407- 20 1.68 19 1.69 1 1.87 3 1.87
9 0.243 0.556 0.556- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.577 0.550 0.389- 22 1.63 21 1.66 5 1.86 4 1.87
13 0.614 0.701 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.571 0.425 0.249- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.540 0.291 0.316- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.638 0.322 0.317- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.361 0.610 0.598- 33 0.98 7 1.66
18 0.293 0.552 0.515- 9 1.64 7 1.65
19 0.446 0.626 0.506- 40 0.97 8 1.69
20 0.446 0.643 0.324- 41 0.96 8 1.68
21 0.528 0.589 0.383- 54 0.92 12 1.66
22 0.577 0.486 0.322- 12 1.63 14 1.65
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.642 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.478 0.590- 9 1.75 10 1.75 11 1.76
26 0.217 0.432 0.405- 48 1.02 49 1.02 11 1.72
27 0.150 0.509 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.347 0.292- 14 1.73 16 1.75 15 1.77
29 0.679 0.368 0.266- 69 1.02 70 1.02 16 1.72
30 0.516 0.247 0.229- 72 1.02 71 1.02 15 1.72
31 0.361 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.10
33 0.391 0.629 0.588- 17 0.98
34 0.358 0.430 0.507- 2 1.10
35 0.351 0.455 0.620- 2 1.10
36 0.403 0.467 0.567- 2 1.10
37 0.499 0.519 0.389- 3 1.07
38 0.454 0.486 0.329- 3 1.09
39 0.458 0.475 0.447- 3 1.07
40 0.477 0.641 0.512- 19 0.97
41 0.478 0.645 0.312- 20 0.96
42 0.241 0.601 0.637- 9 1.50
43 0.214 0.584 0.485- 9 1.49
44 0.194 0.397 0.712- 10 1.49
45 0.232 0.499 0.764- 10 1.49
46 0.267 0.374 0.521- 11 1.49
47 0.186 0.366 0.542- 11 1.49
48 0.244 0.446 0.369- 26 1.02
49 0.189 0.455 0.383- 26 1.02
50 0.149 0.559 0.733- 27 1.02
51 0.122 0.495 0.684- 27 1.02
52 0.653 0.594 0.370- 4 1.10
53 0.619 0.613 0.278- 4 1.11
54 0.529 0.635 0.379- 21 0.92
55 0.620 0.491 0.507- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.627 0.771 0.524- 6 1.10
59 0.668 0.707 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.549 0.762 0.374- 23 0.97
62 0.659 0.786 0.343- 24 0.97
63 0.523 0.423 0.220- 14 1.49
64 0.600 0.441 0.172- 14 1.49
65 0.560 0.240 0.377- 15 1.49
66 0.503 0.329 0.359- 15 1.49
67 0.647 0.328 0.415- 16 1.49
68 0.642 0.250 0.289- 16 1.49
69 0.692 0.409 0.297- 29 1.02
70 0.682 0.371 0.199- 29 1.02
71 0.494 0.271 0.188- 30 1.02
72 0.533 0.212 0.195- 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)
0.371322810 0.580369780 0.411285860
0.367018250 0.468423900 0.556701780
0.463506390 0.509033840 0.392464880
0.619442070 0.612428120 0.351691030
0.587369680 0.517961180 0.503981230
0.631937370 0.717959510 0.505376350
0.348121680 0.553542730 0.521952560
0.433113500 0.590179150 0.406990570
0.242702830 0.556333370 0.556246910
0.200543360 0.469960320 0.697868360
0.223570410 0.410567640 0.515361090
0.577092400 0.549769770 0.389135600
0.613929350 0.700923420 0.388191540
0.570648510 0.424922420 0.248989280
0.539556730 0.290598920 0.315534710
0.637746640 0.321591420 0.317355030
0.361236920 0.610394680 0.598012720
0.293093850 0.551752200 0.515040840
0.445947600 0.626313390 0.505905330
0.446046190 0.642973050 0.323559160
0.528405420 0.589201890 0.383385560
0.577143250 0.485623110 0.322098590
0.558863340 0.715721820 0.376641580
0.641618910 0.750181520 0.318402580
0.222986260 0.478248240 0.590434870
0.217490190 0.431935020 0.405032610
0.150100550 0.509022360 0.717958900
0.583263600 0.347001180 0.292077000
0.678888220 0.367746860 0.266195250
0.515608850 0.247449300 0.228692120
0.361381340 0.544513210 0.358999290
0.355722090 0.628603580 0.394296480
0.391082600 0.628765390 0.588368790
0.358312840 0.429819980 0.507339690
0.351304440 0.454600020 0.620395850
0.403350270 0.467185110 0.566614210
0.498571520 0.518768580 0.389223750
0.454481060 0.486401960 0.329164640
0.457833000 0.475070600 0.446766880
0.476636550 0.640556830 0.512089350
0.477611610 0.645107340 0.311970740
0.240957040 0.600563360 0.636529040
0.213818070 0.584495830 0.484614570
0.193826740 0.396879380 0.712152490
0.232083450 0.499165850 0.763902650
0.266860310 0.374054480 0.521195420
0.185975820 0.365869760 0.541947800
0.244491660 0.446407470 0.368857800
0.189459370 0.455146760 0.382725130
0.149334620 0.558594400 0.733036910
0.122069650 0.495267470 0.684460130
0.652849290 0.594083530 0.370476810
0.618709480 0.613211190 0.278041890
0.528883760 0.635029020 0.378915180
0.619521930 0.491401130 0.506649000
0.561309840 0.482418190 0.524323740
0.588327170 0.558470360 0.553620500
0.626694150 0.770734760 0.523582420
0.667541540 0.706560390 0.514772520
0.612979790 0.687405060 0.553176340
0.548511070 0.761645500 0.373785210
0.659487120 0.785981130 0.343466550
0.523093780 0.423137430 0.220365540
0.599943640 0.441118100 0.171599770
0.559574390 0.239947710 0.376775110
0.502857270 0.328645270 0.358841680
0.647068170 0.327669020 0.414828940
0.641563160 0.250182640 0.289250970
0.692060500 0.408599120 0.296516400
0.681815700 0.370768660 0.198841120
0.493535380 0.270844160 0.187718250
0.533116020 0.212116400 0.194788180
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)
0.37132281 0.58036978 0.41128586
0.36701825 0.46842390 0.55670178
0.46350639 0.50903384 0.39246488
0.61944207 0.61242812 0.35169103
0.58736968 0.51796118 0.50398123
0.63193737 0.71795951 0.50537635
0.34812168 0.55354273 0.52195256
0.43311350 0.59017915 0.40699057
0.24270283 0.55633337 0.55624691
0.20054336 0.46996032 0.69786836
0.22357041 0.41056764 0.51536109
0.57709240 0.54976977 0.38913560
0.61392935 0.70092342 0.38819154
0.57064851 0.42492242 0.24898928
0.53955673 0.29059892 0.31553471
0.63774664 0.32159142 0.31735503
0.36123692 0.61039468 0.59801272
0.29309385 0.55175220 0.51504084
0.44594760 0.62631339 0.50590533
0.44604619 0.64297305 0.32355916
0.52840542 0.58920189 0.38338556
0.57714325 0.48562311 0.32209859
0.55886334 0.71572182 0.37664158
0.64161891 0.75018152 0.31840258
0.22298626 0.47824824 0.59043487
0.21749019 0.43193502 0.40503261
0.15010055 0.50902236 0.71795890
0.58326360 0.34700118 0.29207700
0.67888822 0.36774686 0.26619525
0.51560885 0.24744930 0.22869212
0.36138134 0.54451321 0.35899929
0.35572209 0.62860358 0.39429648
0.39108260 0.62876539 0.58836879
0.35831284 0.42981998 0.50733969
0.35130444 0.45460002 0.62039585
0.40335027 0.46718511 0.56661421
0.49857152 0.51876858 0.38922375
0.45448106 0.48640196 0.32916464
0.45783300 0.47507060 0.44676688
0.47663655 0.64055683 0.51208935
0.47761161 0.64510734 0.31197074
0.24095704 0.60056336 0.63652904
0.21381807 0.58449583 0.48461457
0.19382674 0.39687938 0.71215249
0.23208345 0.49916585 0.76390265
0.26686031 0.37405448 0.52119542
0.18597582 0.36586976 0.54194780
0.24449166 0.44640747 0.36885780
0.18945937 0.45514676 0.38272513
0.14933462 0.55859440 0.73303691
0.12206965 0.49526747 0.68446013
0.65284929 0.59408353 0.37047681
0.61870948 0.61321119 0.27804189
0.52888376 0.63502902 0.37891518
0.61952193 0.49140113 0.50664900
0.56130984 0.48241819 0.52432374
0.58832717 0.55847036 0.55362050
0.62669415 0.77073476 0.52358242
0.66754154 0.70656039 0.51477252
0.61297979 0.68740506 0.55317634
0.54851107 0.76164550 0.37378521
0.65948712 0.78598113 0.34346655
0.52309378 0.42313743 0.22036554
0.59994364 0.44111810 0.17159977
0.55957439 0.23994771 0.37677511
0.50285727 0.32864527 0.35884168
0.64706817 0.32766902 0.41482894
0.64156316 0.25018264 0.28925097
0.69206050 0.40859912 0.29651640
0.68181570 0.37076866 0.19884112
0.49353538 0.27084416 0.18771825
0.53311602 0.21211640 0.19478818
position of ions in cartesian coordinates (Angst):
11.13968430 11.60739560 6.16928790
11.01054750 9.36847800 8.35052670
13.90519170 10.18067680 5.88697320
18.58326210 12.24856240 5.27536545
17.62109040 10.35922360 7.55971845
18.95812110 14.35919020 7.58064525
10.44365040 11.07085460 7.82928840
12.99340500 11.80358300 6.10485855
7.28108490 11.12666740 8.34370365
6.01630080 9.39920640 10.46802540
6.70711230 8.21135280 7.73041635
17.31277200 10.99539540 5.83703400
18.41788050 14.01846840 5.82287310
17.11945530 8.49844840 3.73483920
16.18670190 5.81197840 4.73302065
19.13239920 6.43182840 4.76032545
10.83710760 12.20789360 8.97019080
8.79281550 11.03504400 7.72561260
13.37842800 12.52626780 7.58857995
13.38138570 12.85946100 4.85338740
15.85216260 11.78403780 5.75078340
17.31429750 9.71246220 4.83147885
16.76590020 14.31443640 5.64962370
19.24856730 15.00363040 4.77603870
6.68958780 9.56496480 8.85652305
6.52470570 8.63870040 6.07548915
4.50301650 10.18044720 10.76938350
17.49790800 6.94002360 4.38115500
20.36664660 7.35493720 3.99292875
15.46826550 4.94898600 3.43038180
10.84144020 10.89026420 5.38498935
10.67166270 12.57207160 5.91444720
11.73247800 12.57530780 8.82553185
10.74938520 8.59639960 7.61009535
10.53913320 9.09200040 9.30593775
12.10050810 9.34370220 8.49921315
14.95714560 10.37537160 5.83835625
13.63443180 9.72803920 4.93746960
13.73499000 9.50141200 6.70150320
14.29909650 12.81113660 7.68134025
14.32834830 12.90214680 4.67956110
7.22871120 12.01126720 9.54793560
6.41454210 11.68991660 7.26921855
5.81480220 7.93758760 10.68228735
6.96250350 9.98331700 11.45853975
8.00580930 7.48108960 7.81793130
5.57927460 7.31739520 8.12921700
7.33474980 8.92814940 5.53286700
5.68378110 9.10293520 5.74087695
4.48003860 11.17188800 10.99555365
3.66208950 9.90534940 10.26690195
19.58547870 11.88167060 5.55715215
18.56128440 12.26422380 4.17062835
15.86651280 12.70058040 5.68372770
18.58565790 9.82802260 7.59973500
16.83929520 9.64836380 7.86485610
17.64981510 11.16940720 8.30430750
18.80082450 15.41469520 7.85373630
20.02624620 14.13120780 7.72158780
18.38939370 13.74810120 8.29764510
16.45533210 15.23291000 5.60677815
19.78461360 15.71962260 5.15199825
15.69281340 8.46274860 3.30548310
17.99830920 8.82236200 2.57399655
16.78723170 4.79895420 5.65162665
15.08571810 6.57290540 5.38262520
19.41204510 6.55338040 6.22243410
19.24689480 5.00365280 4.33876455
20.76181500 8.17198240 4.44774600
20.45447100 7.41537320 2.98261680
14.80606140 5.41688320 2.81577375
15.99348060 4.24232800 2.92182270
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1635631E+04 (-0.4229864E+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 = 16728.49720260
-Hartree energ DENC = -22237.06886989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84525053
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02085686
eigenvalues EBANDS = -926.51295192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1635.63144037 eV
energy without entropy = 1635.61058351 energy(sigma->0) = 1635.62448808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326433E+04 (-0.1246900E+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 = 16728.49720260
-Hartree energ DENC = -22237.06886989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84525053
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01241767
eigenvalues EBANDS = -2252.93764107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.19831203 eV
energy without entropy = 309.18589436 energy(sigma->0) = 309.19417280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6655311E+03 (-0.6614077E+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 = 16728.49720260
-Hartree energ DENC = -22237.06886989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84525053
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01755635
eigenvalues EBANDS = -2918.47388528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.33279350 eV
energy without entropy = -356.35034985 energy(sigma->0) = -356.33864562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7636120E+02 (-0.7606808E+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 = 16728.49720260
-Hartree energ DENC = -22237.06886989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84525053
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03295775
eigenvalues EBANDS = -2994.85048657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69399339 eV
energy without entropy = -432.72695114 energy(sigma->0) = -432.70497931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1718555E+01 (-0.1715434E+01)
number of electron 184.0000057 magnetization
augmentation part 8.3201756 magnetization
Broyden mixing:
rms(total) = 0.42747E+01 rms(broyden)= 0.42722E+01
rms(prec ) = 0.44349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22237.06886989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84525053
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03335584
eigenvalues EBANDS = -2996.56943935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.41254808 eV
energy without entropy = -434.44590392 energy(sigma->0) = -434.42366669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4627690E+02 (-0.1492833E+02)
number of electron 184.0000041 magnetization
augmentation part 6.4362531 magnetization
Broyden mixing:
rms(total) = 0.20868E+01 rms(broyden)= 0.20860E+01
rms(prec ) = 0.21249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22663.00499116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.13660846
PAW double counting = 10136.17067286 -9990.71330424
entropy T*S EENTRO = 0.04396475
eigenvalues EBANDS = -2544.50750942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.13565056 eV
energy without entropy = -388.17961531 energy(sigma->0) = -388.15030548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3529797E+01 (-0.1291346E+01)
number of electron 184.0000038 magnetization
augmentation part 6.1328041 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22805.47612727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.41856733
PAW double counting = 15090.32798902 -14945.63297205
entropy T*S EENTRO = 0.04950242
eigenvalues EBANDS = -2406.03172097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.60585333 eV
energy without entropy = -384.65535575 energy(sigma->0) = -384.62235413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1415315E+01 (-0.2852508E+00)
number of electron 184.0000039 magnetization
augmentation part 6.2310325 magnetization
Broyden mixing:
rms(total) = 0.42812E+00 rms(broyden)= 0.42807E+00
rms(prec ) = 0.44679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
2.2797 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22876.48553583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.34003744
PAW double counting = 17295.11587086 -17150.63253102
entropy T*S EENTRO = 0.01515894
eigenvalues EBANDS = -2337.28244719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19053861 eV
energy without entropy = -383.20569755 energy(sigma->0) = -383.19559159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5729040E+00 (-0.6746962E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1989896 magnetization
Broyden mixing:
rms(total) = 0.95727E-01 rms(broyden)= 0.95662E-01
rms(prec ) = 0.11567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.2777 1.0215 1.0215 1.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22960.05558265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57590115
PAW double counting = 18988.82546396 -18844.66114041
entropy T*S EENTRO = 0.02196348
eigenvalues EBANDS = -2257.06314830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61763458 eV
energy without entropy = -382.63959806 energy(sigma->0) = -382.62495574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5830894E-01 (-0.1235693E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1893134 magnetization
Broyden mixing:
rms(total) = 0.68676E-01 rms(broyden)= 0.68639E-01
rms(prec ) = 0.85106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.2190 1.5121 1.0869 1.0869 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22981.36556454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10096223
PAW double counting = 19044.15162184 -18899.93589886
entropy T*S EENTRO = 0.02871395
eigenvalues EBANDS = -2236.27806846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55932564 eV
energy without entropy = -382.58803959 energy(sigma->0) = -382.56889696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2768658E-01 (-0.3003892E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1886020 magnetization
Broyden mixing:
rms(total) = 0.50157E-01 rms(broyden)= 0.50084E-01
rms(prec ) = 0.65261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.2113 1.5851 1.1075 1.1075 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -22997.59055930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37447150
PAW double counting = 19035.03269570 -18890.75200114
entropy T*S EENTRO = 0.02564761
eigenvalues EBANDS = -2220.36080161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53163906 eV
energy without entropy = -382.55728667 energy(sigma->0) = -382.54018826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1011006E-01 (-0.3748296E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1874095 magnetization
Broyden mixing:
rms(total) = 0.40282E-01 rms(broyden)= 0.40167E-01
rms(prec ) = 0.54104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.4039 2.4039 1.1074 1.1074 0.8662 0.8662 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23007.54875314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55468383
PAW double counting = 19035.47318309 -18891.17312426
entropy T*S EENTRO = 0.02717759
eigenvalues EBANDS = -2210.59360431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52152900 eV
energy without entropy = -382.54870659 energy(sigma->0) = -382.53058820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1510879E-01 (-0.2788903E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1866730 magnetization
Broyden mixing:
rms(total) = 0.21117E-01 rms(broyden)= 0.21031E-01
rms(prec ) = 0.32587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
2.8144 2.5888 1.0342 1.0497 1.0497 0.9203 0.9203 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23026.09143292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84645592
PAW double counting = 19013.21356262 -18868.86383999
entropy T*S EENTRO = 0.02570301
eigenvalues EBANDS = -2192.37577704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50642022 eV
energy without entropy = -382.53212323 energy(sigma->0) = -382.51498789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5051209E-03 (-0.1188316E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1834283 magnetization
Broyden mixing:
rms(total) = 0.16616E-01 rms(broyden)= 0.16610E-01
rms(prec ) = 0.24288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
3.3137 2.5233 1.3332 1.3332 0.9727 0.9727 0.8765 0.8765 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23039.62761553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04976800
PAW double counting = 19003.75769680 -18859.39190010
entropy T*S EENTRO = 0.02544125
eigenvalues EBANDS = -2179.05922395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50692534 eV
energy without entropy = -382.53236659 energy(sigma->0) = -382.51540576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1267551E-01 (-0.9105381E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1814248 magnetization
Broyden mixing:
rms(total) = 0.11234E-01 rms(broyden)= 0.11185E-01
rms(prec ) = 0.15584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
3.9273 2.4404 2.0097 0.9930 0.9930 1.2361 1.0829 0.8494 0.8494 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23052.00117957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.15361316
PAW double counting = 18976.28166792 -18831.90655503
entropy T*S EENTRO = 0.02573777
eigenvalues EBANDS = -2166.81179328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51960084 eV
energy without entropy = -382.54533861 energy(sigma->0) = -382.52818010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1086764E-01 (-0.4493281E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1814920 magnetization
Broyden mixing:
rms(total) = 0.71060E-02 rms(broyden)= 0.71006E-02
rms(prec ) = 0.96320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
4.5409 2.4334 2.2074 1.1043 1.1043 1.1500 1.1500 0.9513 0.8067 0.8067
0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23059.35296813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.20028954
PAW double counting = 18968.26407209 -18823.88504002
entropy T*S EENTRO = 0.02551138
eigenvalues EBANDS = -2159.52124153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53046848 eV
energy without entropy = -382.55597986 energy(sigma->0) = -382.53897227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8329356E-02 (-0.1260339E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1817082 magnetization
Broyden mixing:
rms(total) = 0.50531E-02 rms(broyden)= 0.50513E-02
rms(prec ) = 0.67220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
5.4128 2.5021 2.5021 1.1792 1.1792 1.1884 1.0655 1.0655 0.9024 0.9024
0.8252 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23062.81569989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.20821054
PAW double counting = 18965.85639345 -18821.47373631
entropy T*S EENTRO = 0.02552277
eigenvalues EBANDS = -2156.07839659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53879784 eV
energy without entropy = -382.56432060 energy(sigma->0) = -382.54730543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6707620E-02 (-0.4085001E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1815425 magnetization
Broyden mixing:
rms(total) = 0.29842E-02 rms(broyden)= 0.29788E-02
rms(prec ) = 0.41834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
6.3011 2.9154 2.3132 1.7603 1.2860 1.2860 1.0985 1.0985 0.8882 0.8882
0.9133 0.8323 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23065.02831857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21118332
PAW double counting = 18968.26816879 -18823.88411112
entropy T*S EENTRO = 0.02537556
eigenvalues EBANDS = -2153.87671162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54550546 eV
energy without entropy = -382.57088101 energy(sigma->0) = -382.55396397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8115287E-02 (-0.6056505E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1813520 magnetization
Broyden mixing:
rms(total) = 0.17792E-02 rms(broyden)= 0.17783E-02
rms(prec ) = 0.24339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7403
6.9427 3.2907 2.2581 2.2581 1.1188 1.1188 1.2524 1.0339 1.0339 1.0310
0.8656 0.8656 0.7929 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.26246750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.20002161
PAW double counting = 18972.74087585 -18828.35586104
entropy T*S EENTRO = 0.02537665
eigenvalues EBANDS = -2152.64047450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55362074 eV
energy without entropy = -382.57899739 energy(sigma->0) = -382.56207963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3138508E-02 (-0.1994194E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1811122 magnetization
Broyden mixing:
rms(total) = 0.12602E-02 rms(broyden)= 0.12596E-02
rms(prec ) = 0.16835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7492
7.2979 3.5589 2.3071 2.3071 1.2581 1.2581 1.1438 1.1438 1.0176 1.0176
0.8923 0.8923 0.8207 0.8207 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.68355843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.19697131
PAW double counting = 18974.86408209 -18830.47899653
entropy T*S EENTRO = 0.02538001
eigenvalues EBANDS = -2152.21954589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55675925 eV
energy without entropy = -382.58213926 energy(sigma->0) = -382.56521926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1790931E-02 (-0.1006793E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1813041 magnetization
Broyden mixing:
rms(total) = 0.12251E-02 rms(broyden)= 0.12245E-02
rms(prec ) = 0.14658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
7.6463 3.9028 2.3999 2.3999 1.4419 1.4419 1.0437 1.0437 1.1372 1.0022
1.0022 0.8796 0.8796 0.8264 0.8264 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.72393808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.19150962
PAW double counting = 18974.52176373 -18830.13620648
entropy T*S EENTRO = 0.02535297
eigenvalues EBANDS = -2152.17594015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55855018 eV
energy without entropy = -382.58390316 energy(sigma->0) = -382.56700117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1110209E-02 (-0.4549878E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1812450 magnetization
Broyden mixing:
rms(total) = 0.68697E-03 rms(broyden)= 0.68666E-03
rms(prec ) = 0.87082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
7.9626 4.4462 2.5550 2.5550 1.4995 1.4995 1.1047 1.1047 1.1056 1.1056
0.9944 0.9944 0.5020 0.8786 0.8786 0.8933 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.76436735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.19035559
PAW double counting = 18974.63287219 -18830.24746026
entropy T*S EENTRO = 0.02533032
eigenvalues EBANDS = -2152.13529908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55966039 eV
energy without entropy = -382.58499072 energy(sigma->0) = -382.56810383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6759839E-03 (-0.3944241E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1811400 magnetization
Broyden mixing:
rms(total) = 0.51379E-03 rms(broyden)= 0.51321E-03
rms(prec ) = 0.61890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
8.2261 4.9785 2.6407 2.6407 1.6384 1.3705 1.3705 1.0182 1.0182 1.1502
1.1502 1.0436 1.0436 0.5020 0.8815 0.8815 0.8159 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77542716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18900316
PAW double counting = 18974.33129106 -18829.94584806
entropy T*S EENTRO = 0.02532275
eigenvalues EBANDS = -2152.12358632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56033638 eV
energy without entropy = -382.58565913 energy(sigma->0) = -382.56877729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2900385E-03 (-0.9199315E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1811311 magnetization
Broyden mixing:
rms(total) = 0.34291E-03 rms(broyden)= 0.34267E-03
rms(prec ) = 0.41126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
8.3798 5.1484 2.8516 2.5684 1.9651 1.0565 1.0565 1.3665 1.3665 0.5020
1.0563 1.0563 1.0924 1.0924 1.0295 0.8890 0.8890 0.8286 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77477939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18898313
PAW double counting = 18974.17010380 -18829.78465624
entropy T*S EENTRO = 0.02532468
eigenvalues EBANDS = -2152.12451058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56062641 eV
energy without entropy = -382.58595109 energy(sigma->0) = -382.56906797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1357309E-03 (-0.7213507E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1811741 magnetization
Broyden mixing:
rms(total) = 0.18519E-03 rms(broyden)= 0.18483E-03
rms(prec ) = 0.24138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
8.4015 5.4714 3.0436 2.5596 1.8489 1.5446 1.5446 1.0599 1.0599 0.5020
1.1769 1.1769 1.0675 1.0675 1.0969 1.0969 0.8844 0.8844 0.8309 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77247519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18890448
PAW double counting = 18973.85320556 -18829.46773126
entropy T*S EENTRO = 0.02532438
eigenvalues EBANDS = -2152.12689830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56076214 eV
energy without entropy = -382.58608652 energy(sigma->0) = -382.56920360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1061218E-03 (-0.3604456E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1811620 magnetization
Broyden mixing:
rms(total) = 0.13626E-03 rms(broyden)= 0.13619E-03
rms(prec ) = 0.16600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
8.6023 5.8822 3.4693 2.4136 2.4136 2.0028 1.0697 1.0697 1.2144 1.2144
0.5020 1.2236 1.2236 1.0503 1.0503 0.8864 0.8864 0.9783 0.9783 0.8276
0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77038563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18911044
PAW double counting = 18973.79431474 -18829.40894312
entropy T*S EENTRO = 0.02532081
eigenvalues EBANDS = -2152.12919370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56086827 eV
energy without entropy = -382.58618908 energy(sigma->0) = -382.56930854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4285643E-04 (-0.2038283E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1811601 magnetization
Broyden mixing:
rms(total) = 0.11111E-03 rms(broyden)= 0.11107E-03
rms(prec ) = 0.12752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
8.6410 6.4096 3.8416 2.5399 2.5399 1.7858 1.5663 1.5663 1.0694 1.0694
1.3705 0.5020 1.1738 1.1738 1.0676 1.0676 0.8849 0.8849 0.9195 0.9195
0.8370 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77381481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18914719
PAW double counting = 18973.79745678 -18829.41207731
entropy T*S EENTRO = 0.02531828
eigenvalues EBANDS = -2152.12584944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56091112 eV
energy without entropy = -382.58622940 energy(sigma->0) = -382.56935055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2653225E-04 (-0.1577210E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1811719 magnetization
Broyden mixing:
rms(total) = 0.72547E-04 rms(broyden)= 0.72470E-04
rms(prec ) = 0.81289E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
8.8285 6.5888 4.0936 2.6056 2.6056 1.7465 1.6911 1.0733 1.0733 1.3195
1.3195 1.2620 1.2620 0.5020 1.0638 1.0638 0.9062 0.9062 0.9016 0.9016
0.9542 0.8179 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77130339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18910334
PAW double counting = 18973.85312888 -18829.46771843
entropy T*S EENTRO = 0.02531765
eigenvalues EBANDS = -2152.12837390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56093766 eV
energy without entropy = -382.58625531 energy(sigma->0) = -382.56937687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6738404E-05 (-0.5580226E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1811719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16728.49720260
-Hartree energ DENC = -23066.77332122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.18916188
PAW double counting = 18973.86912051 -18829.48373926
entropy T*S EENTRO = 0.02531683
eigenvalues EBANDS = -2152.12639132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56094439 eV
energy without entropy = -382.58626122 energy(sigma->0) = -382.56938334
--------------------------------------------------------------------------------------------------------
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 -57.1784 2 -57.1939 3 -56.8205 4 -58.0356 5 -58.0058
6 -58.3888 7 -92.8398 8 -92.9343 9 -92.9891 10 -92.7713
11 -92.7413 12 -93.7426 13 -93.9675 14 -93.5674 15 -93.2026
16 -93.2898 17 -79.1590 18 -79.5861 19 -79.8968 20 -79.5690
21 -80.3334 22 -80.3129 23 -80.8978 24 -80.6515 25 -71.8816
26 -72.1090 27 -72.2565 28 -72.3626 29 -72.7911 30 -72.6263
31 -41.2670 32 -41.2052 33 -43.2629 34 -40.9993 35 -40.9735
36 -41.0321 37 -41.1427 38 -41.0000 39 -41.0862 40 -44.3173
41 -44.1332 42 -39.7661 43 -39.6776 44 -39.8120 45 -39.7985
46 -39.7168 47 -39.7573 48 -42.8355 49 -42.8571 50 -42.9628
51 -42.9787 52 -42.1372 53 -42.0955 54 -45.3102 55 -41.7985
56 -41.7409 57 -41.8387 58 -42.1983 59 -42.1663 60 -42.1574
61 -45.1814 62 -45.0549 63 -40.3144 64 -40.2674 65 -40.2534
66 -40.2172 67 -40.2246 68 -40.2222 69 -43.5233 70 -43.4872
71 -43.3096 72 -43.3354
E-fermi : -5.1117 XC(G=0): -1.0238 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5261 2.00000
2 -25.2150 2.00000
3 -24.8538 2.00000
4 -24.4123 2.00000
5 -24.3004 2.00000
6 -23.9080 2.00000
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89 -5.7441 2.00007
90 -5.6783 2.00046
91 -5.3253 2.06162
92 -5.2571 1.93784
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96 -0.4367 -0.00000
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107 0.3910 0.00000
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112 0.6166 0.00000
113 0.6360 0.00000
114 0.6963 0.00000
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123 0.9554 0.00000
124 0.9653 0.00000
125 0.9780 0.00000
126 1.0238 0.00000
127 1.0449 0.00000
128 1.0690 0.00000
129 1.0987 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
10.155 13.503 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.503 17.954 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.405 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.396 0.003
-0.001 -0.002 0.001 -0.002 -4.289 -0.002 0.003 8.394
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0.009 0.012 0.004 8.396 0.003 -0.008 -18.564 -0.006
0.005 0.006 -0.002 0.003 8.394 0.004 -0.006 -18.559
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.059 -0.174 -0.112 0.008 -0.027 -0.017
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0.059 -0.042 1.594 -0.001 -0.003 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.594 -0.005 0.005 0.129 0.003
-0.112 0.084 -0.003 -0.005 1.595 -0.003 0.003 0.125
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-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.125 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4515.78924 6069.56311 6143.13263 1442.86059 999.72445 -2208.66482
Hartree 6242.75263 8130.77409 8693.24192 1187.71822 829.25375 -2027.47328
E(xc) -723.79570 -724.61540 -725.94253 0.78317 0.38100 -0.19603
Local -12692.56899-16173.93080-16872.53576 -2605.00844 -1802.74382 4241.14432
n-local -67.15503 -64.04576 -67.65470 -0.00239 0.59896 0.62319
augment 8.32054 9.65415 13.61305 -1.27606 -1.06677 -0.16737
Kinetic 2698.84360 2734.59367 2792.48516 -21.15777 -26.69166 -5.36587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0509652 -5.2441985 -10.8974931 3.9173123 -0.5441031 -0.0998694
in kB -0.8991713 -0.9335707 -1.9399685 0.6973588 -0.0968611 -0.0177787
external PRESSURE = -1.2575702 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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-----------------------------------------------------------------------------------------------
-.102E+03 -.633E+02 0.593E+01 0.448E-12 0.369E-12 -.213E-13 0.102E+03 0.633E+02 -.591E+01 0.843E-03 0.227E-03 -.930E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.13968 11.60740 6.16929 0.056391 -0.046450 -0.014718
11.01055 9.36848 8.35053 0.017488 -0.046471 0.000863
13.90519 10.18068 5.88697 -0.904151 -0.047416 -0.108416
18.58326 12.24856 5.27537 0.314426 -0.007493 0.003200
17.62109 10.35922 7.55972 0.042352 -0.036444 0.049048
18.95812 14.35919 7.58065 0.022092 0.001710 0.019154
10.44365 11.07085 7.82929 -0.111334 0.040698 0.008465
12.99340 11.80358 6.10486 0.082553 -0.007507 -0.097031
7.28108 11.12667 8.34370 -0.064876 -0.081104 0.036139
6.01630 9.39921 10.46803 -0.029305 0.037977 -0.040238
6.70711 8.21135 7.73042 -0.027155 0.049830 -0.000409
17.31277 10.99540 5.83703 0.405330 0.343291 0.036340
18.41788 14.01847 5.82287 -0.158222 -0.026380 0.012539
17.11946 8.49845 3.73484 0.036142 0.136106 0.043498
16.18670 5.81198 4.73302 0.040355 0.040928 0.092317
19.13240 6.43183 4.76033 0.084628 0.002903 -0.001055
10.83711 12.20789 8.97019 -0.027485 -0.025300 -0.012494
8.79282 11.03504 7.72561 0.104688 0.020022 -0.017903
13.37843 12.52627 7.58858 -0.203611 -0.104700 -0.138307
13.38139 12.85946 4.85339 -0.637107 -0.133408 0.368224
15.85216 11.78404 5.75078 1.072628 -2.238165 0.215948
17.31430 9.71246 4.83148 -0.051948 -0.128837 -0.144599
16.76590 14.31444 5.64962 0.096483 0.126760 0.016014
19.24857 15.00363 4.77604 0.043190 0.066575 -0.011482
6.68959 9.56496 8.85652 0.017983 0.022274 -0.002834
6.52471 8.63870 6.07549 0.018576 -0.028236 -0.026385
4.50302 10.18045 10.76938 0.025327 -0.020359 0.027880
17.49791 6.94002 4.38115 -0.071117 -0.037402 -0.000362
20.36665 7.35494 3.99293 -0.049220 -0.015174 0.017311
15.46827 4.94899 3.43038 0.004892 0.021640 -0.036019
10.84144 10.89026 5.38499 0.002509 0.008215 0.018300
10.67166 12.57207 5.91445 -0.020743 0.053731 -0.008101
11.73248 12.57531 8.82553 0.034983 0.013084 -0.007260
10.74939 8.59640 7.61010 0.002033 0.018670 0.007677
10.53913 9.09200 9.30594 -0.012849 0.005550 0.000754
12.10051 9.34370 8.49921 0.002030 -0.001390 -0.004227
14.95715 10.37537 5.83836 -0.342818 -0.485771 0.042723
13.63443 9.72804 4.93747 -0.365027 -0.399197 -0.320355
13.73499 9.50141 6.70150 -0.465055 -0.699673 0.533683
14.29910 12.81114 7.68134 0.122339 -0.022174 0.067274
14.32835 12.90215 4.67956 0.209323 -0.077053 -0.326456
7.22871 12.01127 9.54794 0.009618 0.010532 -0.008584
6.41454 11.68992 7.26922 0.005939 0.012270 -0.008091
5.81480 7.93759 10.68229 0.009748 -0.002967 0.003003
6.96250 9.98332 11.45854 0.004518 0.002010 0.010644
8.00581 7.48109 7.81793 0.005071 -0.010694 -0.009572
5.57927 7.31740 8.12922 0.008434 0.007406 -0.000362
7.33475 8.92815 5.53287 -0.015257 0.003800 0.013346
5.68378 9.10294 5.74088 0.014614 0.002638 0.007626
4.48004 11.17189 10.99555 0.004787 0.009868 -0.003935
3.66209 9.90535 10.26690 0.005369 0.000918 -0.002866
19.58548 11.88167 5.55715 0.058802 0.050007 -0.044050
18.56128 12.26422 4.17063 -0.001400 -0.004736 -0.003803
15.86651 12.70058 5.68373 0.703585 3.622386 -0.182139
18.58566 9.82802 7.59974 -0.025596 0.005334 0.019145
16.83930 9.64836 7.86486 -0.021912 0.002222 -0.005002
17.64982 11.16941 8.30431 -0.008361 0.003315 -0.016228
18.80082 15.41470 7.85374 -0.001715 -0.002080 -0.002163
20.02625 14.13121 7.72159 -0.010565 0.001047 0.000825
18.38939 13.74810 8.29765 -0.000131 0.000339 -0.003382
16.45533 15.23291 5.60678 0.018730 0.014654 -0.002682
19.78461 15.71962 5.15200 -0.024595 -0.029771 -0.026383
15.69281 8.46275 3.30548 -0.031412 -0.003582 -0.004457
17.99831 8.82236 2.57400 -0.008429 0.001394 0.018196
16.78723 4.79895 5.65163 -0.005290 0.001399 -0.012204
15.08572 6.57291 5.38263 -0.017155 0.015980 -0.001017
19.41205 6.55338 6.22243 -0.007908 0.007662 0.004609
19.24689 5.00365 4.33876 -0.000068 0.004104 -0.004588
20.76181 8.17198 4.44775 0.020920 0.016012 0.006620
20.45447 7.41537 2.98262 0.003985 0.002420 -0.019718
14.80606 5.41688 2.81577 -0.019272 -0.010270 -0.003627
15.99348 4.24233 2.92182 0.008230 -0.027473 -0.017861
-----------------------------------------------------------------------------------
total drift: -0.001929 -0.042136 0.025943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5609443936 eV
energy without entropy= -382.5862612243 energy(sigma->0) = -382.56938334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.681 1.541 0.019 2.240
4 0.672 1.497 0.013 2.182
5 0.672 1.507 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.956 0.331 1.954
8 0.674 0.946 0.301 1.921
9 0.673 0.965 0.275 1.913
10 0.678 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.967 0.343 1.975
13 0.672 0.958 0.316 1.946
14 0.672 0.964 0.275 1.910
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.239 1.897
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.938 0.011 4.197
21 1.249 3.008 0.012 4.269
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.975 2.189 0.006 3.171
26 0.961 2.242 0.014 3.216
27 0.964 2.233 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.168 0.003 0.000 0.171
38 0.165 0.002 0.000 0.167
39 0.168 0.002 0.000 0.170
40 0.156 0.006 0.000 0.162
41 0.158 0.006 0.000 0.165
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.168 0.008 0.001 0.177
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.88 3.03 92.06
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.054
User time (sec): 305.147
System time (sec): 4.907
Elapsed time (sec): 310.257
Maximum memory used (kb): 2889040.
Average memory used (kb): N/A
Minor page faults: 228950
Major page faults: 0
Voluntary context switches: 5200