iterations/neb0_image04_iter9_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:44:34
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.599 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.01
72 0.709 0.658 0.607- 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)
0.354805580 0.545430880 0.422456490
0.367396420 0.436466610 0.568890850
0.458990530 0.530178910 0.411920280
0.587177240 0.337254800 0.309433950
0.523244510 0.379277260 0.463094650
0.510331840 0.237547440 0.267916340
0.335732440 0.512425320 0.533470990
0.409987500 0.587657680 0.418231060
0.230517260 0.496000980 0.556131830
0.174830920 0.413003450 0.679460470
0.226447090 0.347272260 0.523607240
0.582412560 0.370736430 0.426455660
0.571223920 0.248192700 0.291546320
0.648766450 0.490654880 0.460071830
0.639699470 0.599403370 0.597495960
0.609338000 0.625394270 0.408155620
0.339022990 0.572647160 0.608727060
0.282788400 0.490376790 0.525542600
0.411646330 0.631950190 0.513350530
0.410333720 0.638536430 0.330457930
0.611072660 0.321700400 0.494469530
0.605009850 0.445792080 0.431401980
0.586492950 0.209496620 0.385786100
0.600906470 0.211217080 0.211623870
0.210861400 0.417310030 0.587590510
0.227678020 0.359628550 0.409996220
0.127299870 0.461307350 0.672288790
0.633229860 0.571692110 0.487115000
0.620372770 0.606268800 0.298439720
0.692620780 0.619209850 0.633801720
0.354350290 0.505008740 0.372405220
0.329871980 0.582569350 0.400434860
0.362790960 0.604845440 0.595684850
0.364066140 0.395462000 0.520398700
0.354721530 0.418397510 0.633387700
0.403116430 0.447440710 0.577168970
0.490850540 0.557634040 0.411240090
0.457616110 0.499454690 0.351041220
0.459963940 0.496041180 0.469324680
0.436880520 0.661302200 0.523607370
0.438706900 0.647271520 0.301698040
0.224732250 0.541701550 0.634135360
0.204998240 0.522613960 0.478433330
0.161951900 0.341294970 0.687587190
0.197869910 0.437347240 0.761335530
0.272376090 0.325639360 0.548534080
0.193324110 0.293911150 0.543938930
0.254105210 0.383687290 0.382104040
0.199207530 0.370366300 0.376044760
0.127130320 0.508912380 0.696023430
0.104646930 0.455374360 0.622495010
0.567748840 0.369008980 0.263470040
0.622507500 0.342380890 0.289844510
0.609474890 0.274595190 0.476951810
0.504192510 0.412160430 0.418526270
0.521929200 0.400929670 0.530477350
0.506371070 0.330496900 0.465443940
0.500995350 0.184438980 0.263262680
0.501068800 0.261695420 0.204542980
0.489900560 0.260429740 0.320654320
0.589192110 0.161160710 0.383541300
0.587726300 0.207148400 0.152908290
0.670781460 0.461885500 0.540763030
0.680474050 0.490268380 0.383445890
0.612214680 0.661514040 0.604182990
0.623370570 0.546405970 0.659283910
0.559596550 0.624571550 0.415767420
0.626326410 0.694245420 0.426216570
0.604055280 0.567568560 0.268403930
0.652138930 0.609673770 0.274147680
0.713826190 0.582076890 0.651621870
0.709425110 0.658164290 0.606675080
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)
0.35480558 0.54543088 0.42245649
0.36739642 0.43646661 0.56889085
0.45899053 0.53017891 0.41192028
0.58717724 0.33725480 0.30943395
0.52324451 0.37927726 0.46309465
0.51033184 0.23754744 0.26791634
0.33573244 0.51242532 0.53347099
0.40998750 0.58765768 0.41823106
0.23051726 0.49600098 0.55613183
0.17483092 0.41300345 0.67946047
0.22644709 0.34727226 0.52360724
0.58241256 0.37073643 0.42645566
0.57122392 0.24819270 0.29154632
0.64876645 0.49065488 0.46007183
0.63969947 0.59940337 0.59749596
0.60933800 0.62539427 0.40815562
0.33902299 0.57264716 0.60872706
0.28278840 0.49037679 0.52554260
0.41164633 0.63195019 0.51335053
0.41033372 0.63853643 0.33045793
0.61107266 0.32170040 0.49446953
0.60500985 0.44579208 0.43140198
0.58649295 0.20949662 0.38578610
0.60090647 0.21121708 0.21162387
0.21086140 0.41731003 0.58759051
0.22767802 0.35962855 0.40999622
0.12729987 0.46130735 0.67228879
0.63322986 0.57169211 0.48711500
0.62037277 0.60626880 0.29843972
0.69262078 0.61920985 0.63380172
0.35435029 0.50500874 0.37240522
0.32987198 0.58256935 0.40043486
0.36279096 0.60484544 0.59568485
0.36406614 0.39546200 0.52039870
0.35472153 0.41839751 0.63338770
0.40311643 0.44744071 0.57716897
0.49085054 0.55763404 0.41124009
0.45761611 0.49945469 0.35104122
0.45996394 0.49604118 0.46932468
0.43688052 0.66130220 0.52360737
0.43870690 0.64727152 0.30169804
0.22473225 0.54170155 0.63413536
0.20499824 0.52261396 0.47843333
0.16195190 0.34129497 0.68758719
0.19786991 0.43734724 0.76133553
0.27237609 0.32563936 0.54853408
0.19332411 0.29391115 0.54393893
0.25410521 0.38368729 0.38210404
0.19920753 0.37036630 0.37604476
0.12713032 0.50891238 0.69602343
0.10464693 0.45537436 0.62249501
0.56774884 0.36900898 0.26347004
0.62250750 0.34238089 0.28984451
0.60947489 0.27459519 0.47695181
0.50419251 0.41216043 0.41852627
0.52192920 0.40092967 0.53047735
0.50637107 0.33049690 0.46544394
0.50099535 0.18443898 0.26326268
0.50106880 0.26169542 0.20454298
0.48990056 0.26042974 0.32065432
0.58919211 0.16116071 0.38354130
0.58772630 0.20714840 0.15290829
0.67078146 0.46188550 0.54076303
0.68047405 0.49026838 0.38344589
0.61221468 0.66151404 0.60418299
0.62337057 0.54640597 0.65928391
0.55959655 0.62457155 0.41576742
0.62632641 0.69424542 0.42621657
0.60405528 0.56756856 0.26840393
0.65213893 0.60967377 0.27414768
0.71382619 0.58207689 0.65162187
0.70942511 0.65816429 0.60667508
position of ions in cartesian coordinates (Angst):
10.64416740 10.90861760 6.33684735
11.02189260 8.72933220 8.53336275
13.76971590 10.60357820 6.17880420
17.61531720 6.74509600 4.64150925
15.69733530 7.58554520 6.94641975
15.30995520 4.75094880 4.01874510
10.07197320 10.24850640 8.00206485
12.29962500 11.75315360 6.27346590
6.91551780 9.92001960 8.34197745
5.24492760 8.26006900 10.19190705
6.79341270 6.94544520 7.85410860
17.47237680 7.41472860 6.39683490
17.13671760 4.96385400 4.37319480
19.46299350 9.81309760 6.90107745
19.19098410 11.98806740 8.96243940
18.28014000 12.50788540 6.12233430
10.17068970 11.45294320 9.13090590
8.48365200 9.80753580 7.88313900
12.34938990 12.63900380 7.70025795
12.31001160 12.77072860 4.95686895
18.33217980 6.43400800 7.41704295
18.15029550 8.91584160 6.47102970
17.59478850 4.18993240 5.78679150
18.02719410 4.22434160 3.17435805
6.32584200 8.34620060 8.81385765
6.83034060 7.19257100 6.14994330
3.81899610 9.22614700 10.08433185
18.99689580 11.43384220 7.30672500
18.61118310 12.12537600 4.47659580
20.77862340 12.38419700 9.50702580
10.63050870 10.10017480 5.58607830
9.89615940 11.65138700 6.00652290
10.88372880 12.09690880 8.93527275
10.92198420 7.90924000 7.80598050
10.64164590 8.36795020 9.50081550
12.09349290 8.94881420 8.65753455
14.72551620 11.15268080 6.16860135
13.72848330 9.98909380 5.26561830
13.79891820 9.92082360 7.03987020
13.10641560 13.22604400 7.85411055
13.16120700 12.94543040 4.52547060
6.74196750 10.83403100 9.51203040
6.14994720 10.45227920 7.17649995
4.85855700 6.82589940 10.31380785
5.93609730 8.74694480 11.42003295
8.17128270 6.51278720 8.22801120
5.79972330 5.87822300 8.15908395
7.62315630 7.67374580 5.73156060
5.97622590 7.40732600 5.64067140
3.81390960 10.17824760 10.44035145
3.13940790 9.10748720 9.33742515
17.03246520 7.38017960 3.95205060
18.67522500 6.84761780 4.34766765
18.28424670 5.49190380 7.15427715
15.12577530 8.24320860 6.27789405
15.65787600 8.01859340 7.95716025
15.19113210 6.60993800 6.98165910
15.02986050 3.68877960 3.94894020
15.03206400 5.23390840 3.06814470
14.69701680 5.20859480 4.80981480
17.67576330 3.22321420 5.75311950
17.63178900 4.14296800 2.29362435
20.12344380 9.23771000 8.11144545
20.41422150 9.80536760 5.75168835
18.36644040 13.23028080 9.06274485
18.70111710 10.92811940 9.88925865
16.78789650 12.49143100 6.23651130
18.78979230 13.88490840 6.39324855
18.12165840 11.35137120 4.02605895
19.56416790 12.19347540 4.11221520
21.41478570 11.64153780 9.77432805
21.28275330 13.16328580 9.10012620
--------------------------------------------------------------------------------------------------------
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 1508444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2377
Maximum index for augmentation-charges 4252 (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) : 0.1619029E+04 (-0.4228087E+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 = 14854.74728884
-Hartree energ DENC = -20372.66197577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76393332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01787636
eigenvalues EBANDS = -932.65222485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.02909737 eV
energy without entropy = 1619.04697373 energy(sigma->0) = 1619.03505615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320969E+04 (-0.1241962E+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 = 14854.74728884
-Hartree energ DENC = -20372.66197577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76393332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04819547
eigenvalues EBANDS = -2253.68708817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.06030588 eV
energy without entropy = 298.01211041 energy(sigma->0) = 298.04424072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521811E+03 (-0.6486205E+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 = 14854.74728884
-Hartree energ DENC = -20372.66197577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76393332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01909111
eigenvalues EBANDS = -2905.83909182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.12080212 eV
energy without entropy = -354.13989323 energy(sigma->0) = -354.12716583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914091E+02 (-0.7880058E+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 = 14854.74728884
-Hartree energ DENC = -20372.66197577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76393332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032863
eigenvalues EBANDS = -2984.99123857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26171136 eV
energy without entropy = -433.29203999 energy(sigma->0) = -433.27182091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845305E+01 (-0.1843034E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2946352 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -20372.66197577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76393332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052659
eigenvalues EBANDS = -2986.83674135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10701618 eV
energy without entropy = -435.13754277 energy(sigma->0) = -435.11719171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4603830E+02 (-0.1504935E+02)
number of electron 184.0000005 magnetization
augmentation part 6.3963871 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -20799.42297323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11759570
PAW double counting = 10129.72040547 -9984.23670230
entropy T*S EENTRO = 0.04294800
eigenvalues EBANDS = -2534.27898785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06871977 eV
energy without entropy = -389.11166777 energy(sigma->0) = -389.08303577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502449E+01 (-0.1237895E+01)
number of electron 184.0000005 magnetization
augmentation part 6.1024616 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -20939.20412806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31166712
PAW double counting = 15035.65097974 -14890.88675633
entropy T*S EENTRO = 0.04374916
eigenvalues EBANDS = -2398.47077635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56627028 eV
energy without entropy = -385.61001944 energy(sigma->0) = -385.58085333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1433201E+01 (-0.2544721E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1987136 magnetization
Broyden mixing:
rms(total) = 0.43020E+00 rms(broyden)= 0.43013E+00
rms(prec ) = 0.44876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2598 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21009.78150284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30573781
PAW double counting = 17268.44248388 -17123.89052609
entropy T*S EENTRO = 0.02450389
eigenvalues EBANDS = -2330.22276083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13306975 eV
energy without entropy = -384.15757364 energy(sigma->0) = -384.14123771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5624890E+00 (-0.7632272E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1692974 magnetization
Broyden mixing:
rms(total) = 0.12139E+00 rms(broyden)= 0.12116E+00
rms(prec ) = 0.14228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.3003 1.0861 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21089.76726586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46034255
PAW double counting = 18930.94974706 -18786.69827889
entropy T*S EENTRO = 0.03222665
eigenvalues EBANDS = -2253.53634666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57058072 eV
energy without entropy = -383.60280737 energy(sigma->0) = -383.58132294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4961637E-01 (-0.5219201E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1600471 magnetization
Broyden mixing:
rms(total) = 0.77877E-01 rms(broyden)= 0.77709E-01
rms(prec ) = 0.94043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.2524 1.3609 1.0223 1.0223 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21106.88965902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97634671
PAW double counting = 19016.47753114 -18872.19695652
entropy T*S EENTRO = 0.02539789
eigenvalues EBANDS = -2236.90261899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52096436 eV
energy without entropy = -383.54636225 energy(sigma->0) = -383.52943032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2594315E-01 (-0.3160358E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1566231 magnetization
Broyden mixing:
rms(total) = 0.61479E-01 rms(broyden)= 0.61441E-01
rms(prec ) = 0.76184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
2.0451 2.0451 1.0959 1.0959 0.8414 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21120.09919588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24312617
PAW double counting = 19009.12433880 -18864.79026585
entropy T*S EENTRO = 0.03401985
eigenvalues EBANDS = -2223.99603873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49502121 eV
energy without entropy = -383.52904106 energy(sigma->0) = -383.50636116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2264403E-01 (-0.1306909E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1546754 magnetization
Broyden mixing:
rms(total) = 0.83670E-01 rms(broyden)= 0.83413E-01
rms(prec ) = 0.94650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.1612 1.8781 1.2036 1.2036 0.9673 0.7588 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21140.65033704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63643974
PAW double counting = 18998.38650769 -18853.98771485
entropy T*S EENTRO = 0.04165780
eigenvalues EBANDS = -2203.88792495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47237718 eV
energy without entropy = -383.51403497 energy(sigma->0) = -383.48626311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.9853725E-02 (-0.6623430E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1527196 magnetization
Broyden mixing:
rms(total) = 0.48522E-01 rms(broyden)= 0.48297E-01
rms(prec ) = 0.57537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.4977 2.4977 1.1374 1.1374 0.9590 0.5947 0.5947 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21145.40910441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72963375
PAW double counting = 19003.80757337 -18859.40080413
entropy T*S EENTRO = 0.03805964
eigenvalues EBANDS = -2199.21687610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46252345 eV
energy without entropy = -383.50058309 energy(sigma->0) = -383.47521000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1873811E-02 (-0.1867953E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1534320 magnetization
Broyden mixing:
rms(total) = 0.34156E-01 rms(broyden)= 0.34063E-01
rms(prec ) = 0.42199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.6268 2.6268 1.0935 1.0935 0.9475 0.9475 0.7256 0.7256 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21156.79889784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90345308
PAW double counting = 18979.99646252 -18835.55178803
entropy T*S EENTRO = 0.03988592
eigenvalues EBANDS = -2188.03875973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46064964 eV
energy without entropy = -383.50053556 energy(sigma->0) = -383.47394495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3692588E-02 (-0.6568051E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1515293 magnetization
Broyden mixing:
rms(total) = 0.27589E-01 rms(broyden)= 0.27581E-01
rms(prec ) = 0.33872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
3.3316 2.5368 1.2782 1.2782 1.0526 1.0526 0.9761 0.6502 0.6502 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21164.12982492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00582149
PAW double counting = 18970.38958188 -18825.93776648
entropy T*S EENTRO = 0.03888088
eigenvalues EBANDS = -2180.82002952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46434223 eV
energy without entropy = -383.50322311 energy(sigma->0) = -383.47730252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1160760E-01 (-0.2043230E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1499147 magnetization
Broyden mixing:
rms(total) = 0.22740E-01 rms(broyden)= 0.22614E-01
rms(prec ) = 0.26811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
3.5044 2.5452 1.4741 1.4741 1.0309 1.0309 0.8525 0.8525 0.6342 0.6342
0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21175.30461602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12722969
PAW double counting = 18948.92853519 -18804.46488724
entropy T*S EENTRO = 0.04064855
eigenvalues EBANDS = -2169.79185442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47594982 eV
energy without entropy = -383.51659837 energy(sigma->0) = -383.48949934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9374156E-02 (-0.4408414E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1494502 magnetization
Broyden mixing:
rms(total) = 0.18930E-01 rms(broyden)= 0.18791E-01
rms(prec ) = 0.22144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
3.6662 2.5004 1.4337 1.4337 1.1590 1.1590 1.0329 0.8502 0.7403 0.7403
0.4809 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21179.72733022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15121567
PAW double counting = 18942.48053715 -18798.01613705
entropy T*S EENTRO = 0.03847349
eigenvalues EBANDS = -2165.40107746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48532398 eV
energy without entropy = -383.52379747 energy(sigma->0) = -383.49814848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7555050E-02 (-0.1430702E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1500647 magnetization
Broyden mixing:
rms(total) = 0.83530E-02 rms(broyden)= 0.83355E-02
rms(prec ) = 0.10708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
4.5932 2.4378 2.1379 1.3394 1.3394 1.1104 1.1104 1.0317 0.7465 0.7465
0.7586 0.5092 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21182.80545279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16559863
PAW double counting = 18942.57172102 -18798.10467111
entropy T*S EENTRO = 0.03911049
eigenvalues EBANDS = -2162.34817970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49287903 eV
energy without entropy = -383.53198952 energy(sigma->0) = -383.50591586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9232637E-02 (-0.1353184E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1497279 magnetization
Broyden mixing:
rms(total) = 0.79526E-02 rms(broyden)= 0.79504E-02
rms(prec ) = 0.94680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
5.3475 2.5374 2.2984 1.5095 1.2117 1.2117 1.0501 1.0501 0.9581 0.7314
0.7314 0.7060 0.5036 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21187.60381787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19501305
PAW double counting = 18940.39498909 -18795.92643084
entropy T*S EENTRO = 0.03889711
eigenvalues EBANDS = -2157.58975664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50211167 eV
energy without entropy = -383.54100878 energy(sigma->0) = -383.51507737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5064883E-02 (-0.4114122E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1497540 magnetization
Broyden mixing:
rms(total) = 0.61600E-02 rms(broyden)= 0.61002E-02
rms(prec ) = 0.70645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
5.8542 2.5188 2.5188 1.3528 1.3528 1.3120 1.1160 1.1160 0.9110 0.9110
0.7320 0.7320 0.6854 0.2874 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21189.13272083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19668217
PAW double counting = 18940.88690406 -18796.41778985
entropy T*S EENTRO = 0.03968352
eigenvalues EBANDS = -2156.06893005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50717655 eV
energy without entropy = -383.54686007 energy(sigma->0) = -383.52040439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4012458E-02 (-0.2704893E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1494686 magnetization
Broyden mixing:
rms(total) = 0.39840E-02 rms(broyden)= 0.39552E-02
rms(prec ) = 0.47851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
6.5933 3.2250 2.4082 1.7406 1.7406 1.1141 1.1141 1.1152 1.0700 1.0700
0.7668 0.7668 0.7050 0.7050 0.2874 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21189.94531794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19450991
PAW double counting = 18942.33366861 -18797.86468552
entropy T*S EENTRO = 0.03909357
eigenvalues EBANDS = -2155.25745206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51118901 eV
energy without entropy = -383.55028257 energy(sigma->0) = -383.52422020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4972158E-02 (-0.3263939E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1493730 magnetization
Broyden mixing:
rms(total) = 0.25608E-02 rms(broyden)= 0.25594E-02
rms(prec ) = 0.29453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
7.1281 3.3760 2.3995 1.8933 1.8933 1.1419 1.1419 1.1456 1.0354 1.0354
0.7525 0.7525 0.8308 0.8308 0.7138 0.2874 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.63685847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18718710
PAW double counting = 18945.42069037 -18800.95188942
entropy T*S EENTRO = 0.03919969
eigenvalues EBANDS = -2154.56348487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51616117 eV
energy without entropy = -383.55536085 energy(sigma->0) = -383.52922773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1547532E-02 (-0.7182889E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1493399 magnetization
Broyden mixing:
rms(total) = 0.10548E-02 rms(broyden)= 0.10480E-02
rms(prec ) = 0.13178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
7.6499 3.8552 2.1490 2.1490 1.6156 1.6156 1.2280 1.2280 1.0873 1.0873
1.0105 1.0105 0.7544 0.7544 0.7105 0.7105 0.2874 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.83184423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18536745
PAW double counting = 18946.09902347 -18801.62999839
entropy T*S EENTRO = 0.03928725
eigenvalues EBANDS = -2154.36853869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51770870 eV
energy without entropy = -383.55699595 energy(sigma->0) = -383.53080445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1539805E-02 (-0.7985599E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1494744 magnetization
Broyden mixing:
rms(total) = 0.80375E-03 rms(broyden)= 0.79926E-03
rms(prec ) = 0.94766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
7.9625 4.1565 2.4268 2.4268 1.6063 1.6063 1.2302 1.2302 1.1810 1.0469
1.0469 0.9280 0.9280 0.7529 0.7529 0.7155 0.7155 0.2874 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.87722779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18032059
PAW double counting = 18946.49560370 -18802.02611402
entropy T*S EENTRO = 0.03934517
eigenvalues EBANDS = -2154.32017059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51924850 eV
energy without entropy = -383.55859368 energy(sigma->0) = -383.53236356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4386367E-03 (-0.1141474E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1494424 magnetization
Broyden mixing:
rms(total) = 0.68629E-03 rms(broyden)= 0.68594E-03
rms(prec ) = 0.80662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
8.2736 4.4370 2.6275 2.6275 1.8642 1.8642 1.2624 1.2624 1.0598 1.0598
1.1269 1.1269 0.7566 0.7566 0.9387 0.8739 0.7263 0.7263 0.2874 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.90698367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18012325
PAW double counting = 18946.67306883 -18802.20346638
entropy T*S EENTRO = 0.03934772
eigenvalues EBANDS = -2154.29077131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51968714 eV
energy without entropy = -383.55903486 energy(sigma->0) = -383.53280305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3931395E-03 (-0.2252587E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1493948 magnetization
Broyden mixing:
rms(total) = 0.47548E-03 rms(broyden)= 0.47520E-03
rms(prec ) = 0.55696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
8.4168 5.1696 2.7102 2.6403 1.8077 1.8077 1.2966 1.2966 1.1634 1.1634
1.1510 1.0050 1.0050 0.9592 0.9592 0.7546 0.7546 0.7116 0.7116 0.2874
0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.90842494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17941698
PAW double counting = 18946.04129280 -18801.57161298
entropy T*S EENTRO = 0.03934257
eigenvalues EBANDS = -2154.28908914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52008028 eV
energy without entropy = -383.55942285 energy(sigma->0) = -383.53319447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1259691E-03 (-0.3903024E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493767 magnetization
Broyden mixing:
rms(total) = 0.32782E-03 rms(broyden)= 0.32748E-03
rms(prec ) = 0.38314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
8.5941 5.2186 2.8342 2.6300 1.7971 1.7971 1.3868 1.3868 1.2169 1.2169
1.0287 1.0287 1.0903 1.0903 1.0543 0.2874 0.7547 0.7547 0.8290 0.7231
0.7231 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.91545030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17955890
PAW double counting = 18946.19226972 -18801.72277326
entropy T*S EENTRO = 0.03933505
eigenvalues EBANDS = -2154.28214080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52020625 eV
energy without entropy = -383.55954130 energy(sigma->0) = -383.53331793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6788363E-04 (-0.2960356E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493920 magnetization
Broyden mixing:
rms(total) = 0.26822E-03 rms(broyden)= 0.26737E-03
rms(prec ) = 0.29507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
8.6133 5.5170 2.9793 2.5688 1.9407 1.9407 1.2156 1.2156 1.3439 1.3439
1.1824 1.1824 1.0636 1.0636 1.0765 0.2874 0.8999 0.8999 0.7552 0.7552
0.7154 0.7154 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.91973649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17948323
PAW double counting = 18945.97460834 -18801.50511697
entropy T*S EENTRO = 0.03932001
eigenvalues EBANDS = -2154.27782668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52027413 eV
energy without entropy = -383.55959414 energy(sigma->0) = -383.53338080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5000634E-04 (-0.1852062E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493833 magnetization
Broyden mixing:
rms(total) = 0.11568E-03 rms(broyden)= 0.11506E-03
rms(prec ) = 0.13836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
8.7870 5.7003 3.3403 2.5336 2.2960 1.8128 1.8128 1.2912 1.2912 1.2512
1.2512 0.2874 1.1124 1.1124 1.1684 1.0214 1.0214 0.7549 0.7549 0.9434
0.9434 0.7174 0.7174 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.91999399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17956952
PAW double counting = 18945.85516964 -18801.38573338
entropy T*S EENTRO = 0.03931201
eigenvalues EBANDS = -2154.27764238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52032414 eV
energy without entropy = -383.55963615 energy(sigma->0) = -383.53342814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3323218E-04 (-0.1995962E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493712 magnetization
Broyden mixing:
rms(total) = 0.24303E-03 rms(broyden)= 0.24277E-03
rms(prec ) = 0.26233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
8.8786 6.0273 3.8334 2.5751 2.5751 1.7142 1.7142 1.1723 1.1723 1.1606
1.1606 1.2781 1.2781 0.2874 1.1971 0.9925 0.9925 0.7546 0.7546 0.9865
0.9865 0.8566 0.7178 0.7178 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.92330160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17963847
PAW double counting = 18945.80814708 -18801.33873752
entropy T*S EENTRO = 0.03930353
eigenvalues EBANDS = -2154.27440177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52035737 eV
energy without entropy = -383.55966090 energy(sigma->0) = -383.53345855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1137052E-04 (-0.5520869E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1493712 magnetization
Broyden mixing:
rms(total) = 0.17797E-03 rms(broyden)= 0.17793E-03
rms(prec ) = 0.19053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7663
8.9234 6.0807 4.0375 2.5822 2.5822 1.7443 1.7443 1.1520 1.1520 1.3311
1.3311 1.2116 1.2116 1.2490 0.2874 1.0168 1.0168 1.0344 1.0344 0.7549
0.7549 0.8863 0.8863 0.7168 0.7168 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.92342404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17961874
PAW double counting = 18945.82008539 -18801.35067564
entropy T*S EENTRO = 0.03930591
eigenvalues EBANDS = -2154.27427353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52036874 eV
energy without entropy = -383.55967465 energy(sigma->0) = -383.53347071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4984435E-05 (-0.7605093E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1493712 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.74728884
-Hartree energ DENC = -21190.92188545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17955637
PAW double counting = 18945.82145523 -18801.35202195
entropy T*S EENTRO = 0.03930839
eigenvalues EBANDS = -2154.27578075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52037372 eV
energy without entropy = -383.55968212 energy(sigma->0) = -383.53347652
--------------------------------------------------------------------------------------------------------
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 -57.6065 2 -57.5275 3 -57.9125 4 -57.7085 5 -57.6132
6 -58.0361 7 -93.1772 8 -93.4670 9 -93.2774 10 -92.9989
11 -92.9521 12 -93.2433 13 -93.6030 14 -93.2998 15 -93.0354
16 -93.1791 17 -79.4817 18 -79.9156 19 -80.4063 20 -80.1575
21 -79.5611 22 -79.9330 23 -80.5170 24 -80.2929 25 -72.1610
26 -72.3440 27 -72.4885 28 -72.1621 29 -72.6620 30 -72.3747
31 -41.7120 32 -41.6336 33 -43.5336 34 -41.3380 35 -41.2845
36 -41.3687 37 -41.7142 38 -41.7582 39 -41.6941 40 -44.7565
41 -44.5755 42 -40.0336 43 -39.9342 44 -40.0022 45 -40.0001
46 -39.9095 47 -39.9919 48 -43.0554 49 -43.0733 50 -43.1843
51 -43.2006 52 -41.8361 53 -41.7388 54 -43.6414 55 -41.4722
56 -41.4135 57 -41.4806 58 -41.8192 59 -41.8718 60 -41.8063
61 -44.8278 62 -44.7324 63 -40.0623 64 -40.0294 65 -40.0993
66 -40.0663 67 -40.1432 68 -40.1582 69 -43.3245 70 -43.2861
71 -43.1427 72 -43.1615
E-fermi : -5.3359 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0770 2.00000
2 -24.9191 2.00000
3 -24.5130 2.00000
4 -24.4111 2.00000
5 -24.2676 2.00000
6 -24.2104 2.00000
7 -23.7393 2.00000
8 -23.6879 2.00000
9 -20.8232 2.00000
10 -20.6727 2.00000
11 -20.5585 2.00000
12 -20.4886 2.00000
13 -19.8106 2.00000
14 -19.7200 2.00000
15 -17.3369 2.00000
16 -17.2352 2.00000
17 -16.8537 2.00000
18 -16.7383 2.00000
19 -16.4448 2.00000
20 -16.3467 2.00000
21 -13.7548 2.00000
22 -13.7336 2.00000
23 -13.4722 2.00000
24 -13.3328 2.00000
25 -13.0226 2.00000
26 -12.9629 2.00000
27 -12.5497 2.00000
28 -12.4175 2.00000
29 -12.4134 2.00000
30 -12.3312 2.00000
31 -11.8314 2.00000
32 -11.7573 2.00000
33 -11.7008 2.00000
34 -11.6012 2.00000
35 -11.5524 2.00000
36 -11.4647 2.00000
37 -10.7322 2.00000
38 -10.6294 2.00000
39 -10.3260 2.00000
40 -10.2485 2.00000
41 -10.0555 2.00000
42 -9.9913 2.00000
43 -9.8883 2.00000
44 -9.8145 2.00000
45 -9.8074 2.00000
46 -9.7858 2.00000
47 -9.7170 2.00000
48 -9.6469 2.00000
49 -9.5496 2.00000
50 -9.5033 2.00000
51 -9.3812 2.00000
52 -9.3414 2.00000
53 -9.2687 2.00000
54 -9.1796 2.00000
55 -9.1675 2.00000
56 -9.1079 2.00000
57 -8.8484 2.00000
58 -8.8071 2.00000
59 -8.7611 2.00000
60 -8.7042 2.00000
61 -8.6403 2.00000
62 -8.4829 2.00000
63 -8.3255 2.00000
64 -8.2554 2.00000
65 -8.2316 2.00000
66 -8.1447 2.00000
67 -8.0353 2.00000
68 -8.0172 2.00000
69 -7.8598 2.00000
70 -7.7939 2.00000
71 -7.7455 2.00000
72 -7.5585 2.00000
73 -7.4874 2.00000
74 -7.4049 2.00000
75 -7.3258 2.00000
76 -7.2504 2.00000
77 -7.2114 2.00000
78 -7.1362 2.00000
79 -7.0776 2.00000
80 -7.0152 2.00000
81 -6.8859 2.00000
82 -6.8482 2.00000
83 -6.7308 2.00000
84 -6.6614 2.00000
85 -6.2725 2.00000
86 -6.2509 2.00000
87 -6.0486 2.00001
88 -6.0315 2.00001
89 -5.8339 2.00242
90 -5.5635 2.06833
91 -5.5209 2.03097
92 -5.4700 1.89827
93 -0.9447 -0.00000
94 -0.7250 -0.00000
95 -0.5599 -0.00000
96 -0.4644 -0.00000
97 -0.2889 -0.00000
98 -0.2746 -0.00000
99 -0.1147 -0.00000
100 -0.0431 -0.00000
101 0.0328 0.00000
102 0.1893 0.00000
103 0.2128 0.00000
104 0.2397 0.00000
105 0.2904 0.00000
106 0.3479 0.00000
107 0.4078 0.00000
108 0.4270 0.00000
109 0.4730 0.00000
110 0.4859 0.00000
111 0.5302 0.00000
112 0.5773 0.00000
113 0.6102 0.00000
114 0.6614 0.00000
115 0.7101 0.00000
116 0.7138 0.00000
117 0.7445 0.00000
118 0.7725 0.00000
119 0.8186 0.00000
120 0.8352 0.00000
121 0.8499 0.00000
122 0.8829 0.00000
123 0.9146 0.00000
124 0.9242 0.00000
125 0.9950 0.00000
126 1.0138 0.00000
127 1.0585 0.00000
128 1.0687 0.00000
129 1.0923 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 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.193 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3061.97786 5548.61030 6244.14687 1027.44755 1063.64423 -903.44140
Hartree 5138.83431 7572.48807 8479.59144 800.81844 900.27249 -861.02606
E(xc) -724.09454 -723.60973 -724.12287 0.69539 0.40414 0.01173
Local -10181.91371-15083.11401-16728.31855 -1785.91060 -1950.98017 1777.02010
n-local -63.44224 -63.66559 -66.44095 0.29697 0.53795 1.07208
augment 10.07367 9.30193 11.92688 -2.13857 -0.59245 -0.49895
Kinetic 2734.53060 2716.60368 2759.07307 -41.49814 -13.27054 -13.02215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2713019 -10.6225985 -11.3813571 -0.2889560 0.0156520 0.1153479
in kB -2.0065138 -1.8910318 -2.0261058 -0.0514399 0.0027864 0.0205342
external PRESSURE = -1.9745505 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.897E+02 -.165E+02 0.116E+03 -.883E+02 0.163E+02 -.113E+03 -.136E+01 0.184E+00 -.337E+01 0.245E-03 0.825E-04 0.320E-04
-.253E+02 0.126E+03 -.783E+02 0.235E+02 -.123E+03 0.776E+02 0.174E+01 -.246E+01 0.782E+00 0.272E-03 0.828E-04 0.127E-03
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0.822E+02 0.447E+02 -.653E+02 -.792E+02 -.448E+02 0.644E+02 -.300E+01 0.972E-01 0.880E+00 0.193E-03 0.377E-04 0.518E-04
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0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.251E+02 0.152E+01 -.286E+02 0.365E-03 -.504E-05 0.830E-04
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0.806E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.117E+02 0.712E+01 0.275E-03 -.158E-03 0.122E-03
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0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.550E+02 -.259E+00 0.155E+01 -.615E+00 0.489E-03 -.194E-04 -.977E-05
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.239E+01 0.153E+02 -.259E+01 0.875E-04 -.108E-04 -.156E-03
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.210E+02 0.794E+02 -.306E+00 0.962E+01 -.932E+01 -.136E-03 0.211E-03 -.127E-03
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0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.360E+01 -.353E+01 0.162E+01 0.750E-04 -.266E-05 0.793E-05
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0.111E+01 0.326E+02 0.653E+02 -.129E+01 -.355E+02 -.697E+02 0.170E+00 0.300E+01 0.443E+01 0.371E-04 0.960E-05 -.236E-04
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0.397E+02 0.564E+02 -.509E+01 -.417E+02 -.587E+02 0.573E+01 0.205E+01 0.225E+01 -.630E+00 0.584E-05 -.537E-04 0.616E-05
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0.835E+02 0.110E+01 0.623E+02 -.895E+02 0.313E+00 -.660E+02 0.603E+01 -.141E+01 0.364E+01 -.587E-04 0.134E-04 -.715E-04
0.335E+02 -.777E+02 -.371E+02 -.336E+02 0.844E+02 0.397E+02 0.646E-01 -.673E+01 -.262E+01 -.241E-04 0.307E-03 0.896E-04
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0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.305E+01 0.328E+01 0.173E-04 0.936E-05 0.386E-04
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-.314E+02 0.101E+03 -.195E+02 0.312E+02 -.109E+03 0.175E+02 0.269E+00 0.782E+01 0.201E+01 0.299E-05 0.907E-04 0.378E-04
0.392E+02 -.174E+02 0.298E+02 -.420E+02 0.206E+02 -.330E+02 0.284E+01 -.326E+01 0.325E+01 0.435E-04 0.867E-05 0.160E-04
0.134E+02 -.883E+01 -.742E+02 -.136E+02 0.109E+02 0.792E+02 0.207E+00 -.211E+01 -.495E+01 0.368E-04 0.633E-05 0.152E-04
0.452E+02 0.616E+02 -.200E+02 -.477E+02 -.664E+02 0.203E+02 0.251E+01 0.475E+01 -.226E+00 0.488E-04 0.203E-04 0.216E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 0.410E-04 0.351E-04 0.224E-04
0.362E+02 -.763E+01 0.678E+02 -.376E+02 0.996E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.308E-04 0.310E-04 0.189E-04
0.581E+02 0.314E+01 -.239E+02 -.612E+02 -.915E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.471E-04 0.254E-04 0.182E-04
-.216E+02 0.126E+03 -.137E+02 0.224E+02 -.135E+03 0.136E+02 -.781E+00 0.826E+01 0.896E-01 0.440E-05 0.552E-04 0.316E-04
0.161E+02 0.301E+02 0.111E+03 -.192E+02 -.309E+02 -.119E+03 0.318E+01 0.821E+00 0.764E+01 -.559E-05 0.191E-04 0.713E-05
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.117E-04 0.855E-04 -.426E-05
-.693E+02 0.206E+01 0.334E+02 0.713E+02 -.208E+01 -.358E+02 -.197E+01 0.201E-01 0.237E+01 -.265E-04 0.505E-04 0.701E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.538E+02 0.267E+02 0.168E+01 -.255E+01 -.273E+00 0.116E-03 -.811E-04 -.151E-04
0.151E+01 0.142E+02 -.519E+02 -.254E+01 -.164E+02 0.539E+02 0.103E+01 0.219E+01 -.195E+01 0.956E-04 0.843E-04 -.628E-04
0.252E+02 -.338E+02 0.134E+01 -.282E+02 0.338E+02 -.110E+01 0.299E+01 0.151E-01 -.239E+00 0.685E-04 -.559E-05 0.152E-04
-.229E+02 -.643E+02 0.675E+00 0.240E+02 0.672E+02 -.143E+00 -.102E+01 -.285E+01 -.543E+00 0.352E-05 -.821E-04 0.351E-04
0.190E+02 0.331E+02 0.657E+02 -.225E+02 -.383E+02 -.689E+02 0.347E+01 0.533E+01 0.320E+01 0.222E-04 0.606E-04 0.602E-04
-.889E+02 -.244E+02 0.531E+02 0.953E+02 0.250E+02 -.556E+02 -.657E+01 -.555E+00 0.258E+01 -.708E-04 -.463E-05 0.766E-04
-.783E+02 0.421E+02 -.381E+02 0.830E+02 -.475E+02 0.401E+02 -.454E+01 0.530E+01 -.203E+01 -.309E-03 0.288E-03 -.135E-03
-.672E+02 -.731E+02 0.139E+02 0.709E+02 0.789E+02 -.168E+02 -.360E+01 -.565E+01 0.283E+01 -.259E-03 -.337E-03 0.142E-03
-----------------------------------------------------------------------------------------------
-.426E+02 0.222E+02 0.924E+02 -.114E-12 0.711E-13 0.167E-12 0.426E+02 -.222E+02 -.924E+02 0.643E-02 0.295E-02 0.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64417 10.90862 6.33685 -0.000661 0.000284 -0.003793
11.02189 8.72933 8.53336 0.002483 -0.000143 -0.002417
13.76972 10.60358 6.17880 0.021864 -0.001556 -0.008873
17.61532 6.74510 4.64151 0.007143 0.009875 -0.001416
15.69734 7.58555 6.94642 0.005662 -0.010821 0.001427
15.30996 4.75095 4.01875 -0.000790 0.002905 0.002909
10.07197 10.24851 8.00206 -0.036543 -0.034337 -0.006107
12.29962 11.75315 6.27347 -0.024898 0.014929 -0.004110
6.91552 9.92002 8.34198 -0.065623 -0.001464 0.017887
5.24493 8.26007 10.19191 -0.002746 0.002952 -0.013278
6.79341 6.94545 7.85411 -0.002992 0.019194 0.000273
17.47238 7.41473 6.39683 0.019070 -0.047402 0.003974
17.13672 4.96385 4.37319 -0.005716 -0.010423 0.001090
19.46299 9.81310 6.90108 -0.014405 -0.041235 0.023639
19.19098 11.98807 8.96244 0.087933 0.027075 0.074755
18.28014 12.50789 6.12233 -0.026141 0.015702 0.069673
10.17069 11.45294 9.13091 0.013120 0.019405 0.007604
8.48365 9.80754 7.88314 0.106802 0.005610 -0.015968
12.34939 12.63900 7.70026 -0.001752 0.012102 0.013642
12.31001 12.77073 4.95687 0.008862 0.028731 -0.015965
18.33218 6.43401 7.41704 0.013662 0.017524 -0.003522
18.15030 8.91584 6.47103 0.032426 0.045355 0.004555
17.59479 4.18993 5.78679 0.000808 0.009625 -0.001750
18.02719 4.22434 3.17436 0.009961 0.008615 0.010978
6.32584 8.34620 8.81386 -0.001679 -0.005010 -0.001474
6.83034 7.19257 6.14994 0.008326 -0.010878 0.002659
3.81900 9.22615 10.08433 0.009240 -0.001902 0.012523
18.99690 11.43384 7.30673 -0.018577 0.006933 -0.044193
18.61118 12.12538 4.47660 0.148866 -0.132341 -0.186549
20.77862 12.38420 9.50703 -0.284234 -0.031185 0.020189
10.63051 10.10017 5.58608 0.003109 0.000420 0.001212
9.89616 11.65139 6.00652 -0.009089 0.002054 -0.001666
10.88373 12.09691 8.93527 -0.012337 -0.012321 0.001159
10.92198 7.90924 7.80598 -0.000630 -0.000501 0.001949
10.64165 8.36795 9.50082 0.000651 -0.000034 0.001277
12.09349 8.94881 8.65753 -0.006429 -0.000507 -0.001060
14.72552 11.15268 6.16860 -0.013445 0.014622 -0.000679
13.72848 9.98909 5.26562 -0.016509 0.016828 0.000125
13.79892 9.92082 7.03987 -0.026879 0.021905 0.007752
13.10642 13.22604 7.85411 -0.003203 0.004071 -0.000892
13.16121 12.94543 4.52547 -0.019614 -0.000450 0.010944
6.74197 10.83403 9.51203 0.002488 -0.003501 -0.006571
6.14995 10.45228 7.17650 0.002270 -0.000391 -0.000221
4.85856 6.82590 10.31381 0.003274 0.000093 0.004764
5.93610 8.74694 11.42003 0.003863 0.005816 0.004490
8.17128 6.51279 8.22801 0.002880 -0.003969 -0.002165
5.79972 5.87822 8.15908 -0.008210 -0.009778 0.002393
7.62316 7.67375 5.73156 -0.003527 -0.001520 0.002000
5.97623 7.40733 5.64067 -0.008949 0.003499 -0.004427
3.81391 10.17825 10.44035 0.000893 -0.000792 -0.003509
3.13941 9.10749 9.33743 -0.002540 -0.000454 -0.003300
17.03247 7.38018 3.95205 0.004018 -0.001048 0.003139
18.67522 6.84762 4.34767 -0.000890 0.001071 -0.000883
18.28425 5.49190 7.15428 0.004756 -0.019915 -0.002932
15.12578 8.24321 6.27789 0.010665 -0.011663 -0.025993
15.65788 8.01859 7.95716 0.006745 -0.005820 0.016887
15.19113 6.60994 6.98166 0.003564 -0.041785 0.008464
15.02986 3.68878 3.94894 0.007335 -0.002067 0.003551
15.03206 5.23391 3.06814 -0.001984 -0.000627 0.002579
14.69702 5.20859 4.80981 0.000150 -0.002094 0.005006
17.67576 3.22321 5.75312 0.007513 -0.003363 -0.004345
17.63179 4.14297 2.29362 -0.008007 0.001794 -0.014980
20.12344 9.23771 8.11145 -0.005603 0.005736 -0.014302
20.41422 9.80537 5.75169 0.000457 0.001789 -0.011586
18.36644 13.23028 9.06274 0.000353 -0.006382 -0.015380
18.70112 10.92812 9.88926 0.001124 0.002426 -0.020860
16.78790 12.49143 6.23651 -0.002040 0.007485 -0.000092
18.78979 13.88491 6.39325 -0.001707 -0.007901 -0.010641
18.12166 11.35137 4.02606 0.039966 0.104034 0.057870
19.56417 12.19348 4.11222 -0.174625 -0.004219 0.077887
21.41479 11.64154 9.77433 0.106877 -0.105023 0.037760
21.28275 13.16329 9.10013 0.103792 0.134364 -0.063088
-----------------------------------------------------------------------------------
total drift: -0.011974 -0.037016 0.023259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5203737250 eV
energy without entropy= -383.5596821184 energy(sigma->0) = -383.53347652
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.961 0.318 1.951
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.963
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 317.617
User time (sec): 313.018
System time (sec): 4.599
Elapsed time (sec): 317.706
Maximum memory used (kb): 2920056.
Average memory used (kb): N/A
Minor page faults: 253321
Major page faults: 0
Voluntary context switches: 3660