./neb0_image07_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 04:12:02
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 0.369 0.577 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.365 0.465 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.458 0.501 0.393- 37 1.09 39 1.10 38 1.10 8 1.88
4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.590 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.634 0.722 0.505- 59 1.10 58 1.10 60 1.10 13 1.87
7 0.346 0.550 0.523- 17 1.65 18 1.66 1 1.87 2 1.87
8 0.430 0.585 0.408- 20 1.66 19 1.68 1 1.85 3 1.88
9 0.241 0.553 0.557- 43 1.49 42 1.50 18 1.62 25 1.75
10 0.199 0.467 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.407 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.617 0.705 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.639 0.325 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.360 0.607 0.599- 33 0.98 7 1.65
18 0.291 0.548 0.516- 9 1.62 7 1.66
19 0.444 0.620 0.506- 40 0.97 8 1.68
20 0.442 0.637 0.324- 41 0.97 8 1.66
21 0.534 0.599 0.385- 54 0.99 12 1.66
22 0.578 0.492 0.321- 12 1.64 14 1.65
23 0.563 0.722 0.376- 61 0.97 13 1.68
24 0.644 0.756 0.317- 62 0.97 13 1.66
25 0.222 0.475 0.591- 9 1.75 10 1.75 11 1.76
26 0.216 0.428 0.405- 49 1.02 48 1.02 11 1.72
27 0.149 0.505 0.718- 51 1.02 50 1.02 10 1.73
28 0.585 0.351 0.293- 14 1.73 16 1.76 15 1.76
29 0.680 0.372 0.266- 69 1.01 70 1.02 16 1.72
30 0.517 0.251 0.228- 71 1.02 72 1.02 15 1.72
31 0.359 0.541 0.360- 1 1.10
32 0.354 0.625 0.395- 1 1.10
33 0.390 0.625 0.588- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.451 0.621- 2 1.10
36 0.402 0.464 0.567- 2 1.10
37 0.494 0.507 0.391- 3 1.09
38 0.447 0.477 0.330- 3 1.10
39 0.449 0.466 0.447- 3 1.10
40 0.475 0.633 0.512- 19 0.97
41 0.473 0.635 0.306- 20 0.97
42 0.240 0.597 0.637- 9 1.50
43 0.212 0.581 0.485- 9 1.49
44 0.193 0.393 0.712- 10 1.49
45 0.231 0.496 0.764- 10 1.49
46 0.265 0.371 0.521- 11 1.49
47 0.184 0.363 0.542- 11 1.49
48 0.243 0.443 0.369- 26 1.02
49 0.188 0.452 0.383- 26 1.02
50 0.148 0.555 0.733- 27 1.02
51 0.121 0.492 0.685- 27 1.02
52 0.658 0.600 0.367- 4 1.10
53 0.622 0.617 0.278- 4 1.10
54 0.540 0.648 0.380- 21 0.99
55 0.621 0.494 0.509- 5 1.10
56 0.563 0.487 0.522- 5 1.10
57 0.590 0.562 0.554- 5 1.10
58 0.628 0.774 0.524- 6 1.10
59 0.669 0.710 0.516- 6 1.10
60 0.614 0.691 0.552- 6 1.10
61 0.551 0.767 0.373- 23 0.97
62 0.662 0.791 0.343- 24 0.97
63 0.525 0.427 0.221- 14 1.49
64 0.601 0.445 0.172- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.332 0.358- 15 1.49
67 0.649 0.331 0.415- 16 1.49
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.412 0.296- 29 1.01
70 0.683 0.374 0.198- 29 1.02
71 0.495 0.274 0.187- 30 1.02
72 0.535 0.216 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)
0.368925140 0.576844040 0.411949680
0.365320710 0.464799650 0.557099570
0.457523600 0.501206840 0.392953670
0.623997200 0.616860480 0.351166610
0.589566440 0.521911160 0.503725120
0.633837850 0.721734180 0.505463220
0.346376300 0.550190690 0.522729500
0.430290730 0.585107760 0.407765260
0.241071610 0.553102170 0.556671150
0.199263870 0.466559780 0.698138680
0.222155060 0.407233060 0.515454680
0.580694130 0.555338380 0.389180610
0.617331380 0.705487620 0.387388520
0.572153330 0.429727770 0.249644550
0.541002850 0.294721300 0.315240410
0.639104500 0.325497050 0.317072360
0.359762320 0.606633320 0.598814270
0.291106650 0.548465530 0.515761140
0.444050680 0.619728750 0.506294780
0.442319420 0.636554580 0.324105700
0.533690810 0.599077290 0.384708450
0.578166740 0.491561810 0.321112570
0.562595040 0.721728210 0.376275700
0.644048010 0.755526030 0.317144800
0.221585680 0.474866710 0.590690420
0.216058720 0.428322730 0.405021010
0.148776800 0.505471140 0.718399860
0.584555790 0.351490240 0.292691710
0.680179360 0.371547540 0.265794590
0.517252370 0.251432050 0.228244620
0.359165040 0.541038850 0.359632460
0.353735930 0.625306230 0.394786360
0.389637880 0.624866950 0.588415950
0.356794940 0.426182490 0.507701820
0.349652790 0.450807590 0.620819920
0.401697370 0.463684810 0.567289230
0.493777800 0.506648130 0.390634910
0.446780520 0.477256370 0.330453840
0.449008520 0.466381860 0.446979100
0.475066000 0.633056850 0.512128530
0.473447160 0.635031180 0.305962760
0.239501040 0.597354160 0.637015160
0.212198790 0.581199420 0.484874800
0.192646320 0.393484370 0.712405780
0.230810430 0.495786500 0.764106840
0.265391150 0.370530820 0.521391880
0.184496080 0.362719530 0.542162760
0.243103550 0.443075610 0.369143450
0.188143750 0.451922620 0.383033360
0.148004600 0.555095350 0.733237310
0.120807960 0.491639700 0.684819860
0.658057470 0.600363910 0.367124410
0.622241860 0.617094780 0.277686110
0.539622570 0.647717790 0.379860060
0.621141120 0.494331380 0.508634870
0.562688380 0.487031060 0.521723160
0.590092330 0.562010100 0.553852590
0.628176390 0.774405450 0.523686620
0.669310250 0.710167340 0.515742190
0.614404670 0.690924160 0.552379990
0.550563780 0.766529680 0.372953050
0.661561670 0.791357560 0.342644170
0.524652070 0.427240830 0.220944110
0.601295060 0.444956900 0.171947590
0.560843740 0.243788270 0.376368230
0.504073470 0.332358600 0.358458970
0.648518670 0.331362300 0.414517170
0.642932540 0.254073890 0.288787880
0.693634270 0.412133950 0.296157610
0.683168890 0.374463360 0.198404340
0.494747110 0.274175630 0.187461340
0.534565290 0.215652070 0.194517910
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)
0.36892514 0.57684404 0.41194968
0.36532071 0.46479965 0.55709957
0.45752360 0.50120684 0.39295367
0.62399720 0.61686048 0.35116661
0.58956644 0.52191116 0.50372512
0.63383785 0.72173418 0.50546322
0.34637630 0.55019069 0.52272950
0.43029073 0.58510776 0.40776526
0.24107161 0.55310217 0.55667115
0.19926387 0.46655978 0.69813868
0.22215506 0.40723306 0.51545468
0.58069413 0.55533838 0.38918061
0.61733138 0.70548762 0.38738852
0.57215333 0.42972777 0.24964455
0.54100285 0.29472130 0.31524041
0.63910450 0.32549705 0.31707236
0.35976232 0.60663332 0.59881427
0.29110665 0.54846553 0.51576114
0.44405068 0.61972875 0.50629478
0.44231942 0.63655458 0.32410570
0.53369081 0.59907729 0.38470845
0.57816674 0.49156181 0.32111257
0.56259504 0.72172821 0.37627570
0.64404801 0.75552603 0.31714480
0.22158568 0.47486671 0.59069042
0.21605872 0.42832273 0.40502101
0.14877680 0.50547114 0.71839986
0.58455579 0.35149024 0.29269171
0.68017936 0.37154754 0.26579459
0.51725237 0.25143205 0.22824462
0.35916504 0.54103885 0.35963246
0.35373593 0.62530623 0.39478636
0.38963788 0.62486695 0.58841595
0.35679494 0.42618249 0.50770182
0.34965279 0.45080759 0.62081992
0.40169737 0.46368481 0.56728923
0.49377780 0.50664813 0.39063491
0.44678052 0.47725637 0.33045384
0.44900852 0.46638186 0.44697910
0.47506600 0.63305685 0.51212853
0.47344716 0.63503118 0.30596276
0.23950104 0.59735416 0.63701516
0.21219879 0.58119942 0.48487480
0.19264632 0.39348437 0.71240578
0.23081043 0.49578650 0.76410684
0.26539115 0.37053082 0.52139188
0.18449608 0.36271953 0.54216276
0.24310355 0.44307561 0.36914345
0.18814375 0.45192262 0.38303336
0.14800460 0.55509535 0.73323731
0.12080796 0.49163970 0.68481986
0.65805747 0.60036391 0.36712441
0.62224186 0.61709478 0.27768611
0.53962257 0.64771779 0.37986006
0.62114112 0.49433138 0.50863487
0.56268838 0.48703106 0.52172316
0.59009233 0.56201010 0.55385259
0.62817639 0.77440545 0.52368662
0.66931025 0.71016734 0.51574219
0.61440467 0.69092416 0.55237999
0.55056378 0.76652968 0.37295305
0.66156167 0.79135756 0.34264417
0.52465207 0.42724083 0.22094411
0.60129506 0.44495690 0.17194759
0.56084374 0.24378827 0.37636823
0.50407347 0.33235860 0.35845897
0.64851867 0.33136230 0.41451717
0.64293254 0.25407389 0.28878788
0.69363427 0.41213395 0.29615761
0.68316889 0.37446336 0.19840434
0.49474711 0.27417563 0.18746134
0.53456529 0.21565207 0.19451791
position of ions in cartesian coordinates (Angst):
11.06775420 11.53688080 6.17924520
10.95962130 9.29599300 8.35649355
13.72570800 10.02413680 5.89430505
18.71991600 12.33720960 5.26749915
17.68699320 10.43822320 7.55587680
19.01513550 14.43468360 7.58194830
10.39128900 11.00381380 7.84094250
12.90872190 11.70215520 6.11647890
7.23214830 11.06204340 8.35006725
5.97791610 9.33119560 10.47208020
6.66465180 8.14466120 7.73182020
17.42082390 11.10676760 5.83770915
18.51994140 14.10975240 5.81082780
17.16459990 8.59455540 3.74466825
16.23008550 5.89442600 4.72860615
19.17313500 6.50994100 4.75608540
10.79286960 12.13266640 8.98221405
8.73319950 10.96931060 7.73641710
13.32152040 12.39457500 7.59442170
13.26958260 12.73109160 4.86158550
16.01072430 11.98154580 5.77062675
17.34500220 9.83123620 4.81668855
16.87785120 14.43456420 5.64413550
19.32144030 15.11052060 4.75717200
6.64757040 9.49733420 8.86035630
6.48176160 8.56645460 6.07531515
4.46330400 10.10942280 10.77599790
17.53667370 7.02980480 4.39037565
20.40538080 7.43095080 3.98691885
15.51757110 5.02864100 3.42366930
10.77495120 10.82077700 5.39448690
10.61207790 12.50612460 5.92179540
11.68913640 12.49733900 8.82623925
10.70384820 8.52364980 7.61552730
10.48958370 9.01615180 9.31229880
12.05092110 9.27369620 8.50933845
14.81333400 10.13296260 5.85952365
13.40341560 9.54512740 4.95680760
13.47025560 9.32763720 6.70468650
14.25198000 12.66113700 7.68192795
14.20341480 12.70062360 4.58944140
7.18503120 11.94708320 9.55522740
6.36596370 11.62398840 7.27312200
5.77938960 7.86968740 10.68608670
6.92431290 9.91573000 11.46160260
7.96173450 7.41061640 7.82087820
5.53488240 7.25439060 8.13244140
7.29310650 8.86151220 5.53715175
5.64431250 9.03845240 5.74550040
4.44013800 11.10190700 10.99855965
3.62423880 9.83279400 10.27229790
19.74172410 12.00727820 5.50686615
18.66725580 12.34189560 4.16529165
16.18867710 12.95435580 5.69790090
18.63423360 9.88662760 7.62952305
16.88065140 9.74062120 7.82584740
17.70276990 11.24020200 8.30778885
18.84529170 15.48810900 7.85529930
20.07930750 14.20334680 7.73613285
18.43214010 13.81848320 8.28569985
16.51691340 15.33059360 5.59429575
19.84685010 15.82715120 5.13966255
15.73956210 8.54481660 3.31416165
18.03885180 8.89913800 2.57921385
16.82531220 4.87576540 5.64552345
15.12220410 6.64717200 5.37688455
19.45556010 6.62724600 6.21775755
19.28797620 5.08147780 4.33181820
20.80902810 8.24267900 4.44236415
20.49506670 7.48926720 2.97606510
14.84241330 5.48351260 2.81192010
16.03695870 4.31304140 2.91776865
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2387
Maximum index for augmentation-charges 4247 (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) : 0.1630567E+04 (-0.4227825E+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 = 16464.54199759
-Hartree energ DENC = -21978.70278991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40843472
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02256648
eigenvalues EBANDS = -925.55357277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.56658830 eV
energy without entropy = 1630.54402181 energy(sigma->0) = 1630.55906614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1327295E+04 (-0.1248255E+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 = 16464.54199759
-Hartree energ DENC = -21978.70278991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40843472
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06586338
eigenvalues EBANDS = -2252.76048514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.27124605 eV
energy without entropy = 303.33710944 energy(sigma->0) = 303.29320051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6611694E+03 (-0.6543362E+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 = 16464.54199759
-Hartree energ DENC = -21978.70278991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40843472
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02065675
eigenvalues EBANDS = -2914.01635841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.89810708 eV
energy without entropy = -357.91876383 energy(sigma->0) = -357.90499266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7524616E+02 (-0.7496722E+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 = 16464.54199759
-Hartree energ DENC = -21978.70278991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40843472
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03274529
eigenvalues EBANDS = -2989.27460766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.14426779 eV
energy without entropy = -433.17701308 energy(sigma->0) = -433.15518289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1681084E+01 (-0.1677950E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2961002 magnetization
Broyden mixing:
rms(total) = 0.42648E+01 rms(broyden)= 0.42622E+01
rms(prec ) = 0.44241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -21978.70278991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40843472
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03300470
eigenvalues EBANDS = -2990.95595120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82535191 eV
energy without entropy = -434.85835661 energy(sigma->0) = -434.83635348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4583654E+02 (-0.1485586E+02)
number of electron 183.9999967 magnetization
augmentation part 6.4161024 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22403.73378298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.64516577
PAW double counting = 10140.74417729 -9995.26669316
entropy T*S EENTRO = 0.04226392
eigenvalues EBANDS = -2540.20364794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98881392 eV
energy without entropy = -389.03107783 energy(sigma->0) = -389.00290189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3492315E+01 (-0.1248369E+01)
number of electron 183.9999968 magnetization
augmentation part 6.1187035 magnetization
Broyden mixing:
rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
1.2939 1.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22545.32887780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.87476295
PAW double counting = 15088.01430669 -14943.29353739
entropy T*S EENTRO = 0.04757529
eigenvalues EBANDS = -2402.59443178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49649886 eV
energy without entropy = -385.54407415 energy(sigma->0) = -385.51235729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1431013E+01 (-0.2318539E+00)
number of electron 183.9999968 magnetization
augmentation part 6.2167246 magnetization
Broyden mixing:
rms(total) = 0.41899E+00 rms(broyden)= 0.41894E+00
rms(prec ) = 0.43788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.2960 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22617.31785186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.83878865
PAW double counting = 17324.98171644 -17180.47897257
entropy T*S EENTRO = 0.02698130
eigenvalues EBANDS = -2332.89985096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06548582 eV
energy without entropy = -384.09246712 energy(sigma->0) = -384.07447958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5623518E+00 (-0.7723528E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1861627 magnetization
Broyden mixing:
rms(total) = 0.11411E+00 rms(broyden)= 0.11387E+00
rms(prec ) = 0.13382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.3118 1.0279 1.0279 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22701.41472531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08908506
PAW double counting = 19020.71955155 -18876.53379370
entropy T*S EENTRO = 0.03153024
eigenvalues EBANDS = -2252.17848503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50313400 eV
energy without entropy = -383.53466424 energy(sigma->0) = -383.51364408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4518293E-01 (-0.3883327E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1758566 magnetization
Broyden mixing:
rms(total) = 0.74145E-01 rms(broyden)= 0.73995E-01
rms(prec ) = 0.91369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.2625 1.4100 1.0269 1.0269 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22717.67284325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50705963
PAW double counting = 19069.32815533 -18925.10891079
entropy T*S EENTRO = 0.02277784
eigenvalues EBANDS = -2236.31789301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45795107 eV
energy without entropy = -383.48072890 energy(sigma->0) = -383.46554368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2896027E-01 (-0.2281039E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1750040 magnetization
Broyden mixing:
rms(total) = 0.54691E-01 rms(broyden)= 0.54661E-01
rms(prec ) = 0.70876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.0813 2.0813 1.0860 1.0860 0.8498 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22732.01880490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75094296
PAW double counting = 19060.90773499 -18916.62908803
entropy T*S EENTRO = 0.02548202
eigenvalues EBANDS = -2222.24896102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42899080 eV
energy without entropy = -383.45447282 energy(sigma->0) = -383.43748481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3100596E-01 (-0.4944559E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1722033 magnetization
Broyden mixing:
rms(total) = 0.33243E-01 rms(broyden)= 0.33176E-01
rms(prec ) = 0.46127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.5455 2.5455 1.1328 1.1328 0.9610 0.7627 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22754.25801062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13999719
PAW double counting = 19047.14953804 -18902.81147617
entropy T*S EENTRO = 0.02754009
eigenvalues EBANDS = -2200.42927655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39798483 eV
energy without entropy = -383.42552492 energy(sigma->0) = -383.40716486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8516890E-02 (-0.2578861E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1714416 magnetization
Broyden mixing:
rms(total) = 0.20618E-01 rms(broyden)= 0.20584E-01
rms(prec ) = 0.29946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.6484 2.6484 1.0331 1.0331 1.0418 1.0418 0.8028 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22772.04607979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41160949
PAW double counting = 19030.50386403 -18886.12302938
entropy T*S EENTRO = 0.02677276
eigenvalues EBANDS = -2182.94630823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38946794 eV
energy without entropy = -383.41624070 energy(sigma->0) = -383.39839220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4534467E-02 (-0.8489902E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1690568 magnetization
Broyden mixing:
rms(total) = 0.16168E-01 rms(broyden)= 0.16160E-01
rms(prec ) = 0.23785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
3.2391 2.5592 1.1967 1.1967 1.0265 1.0265 0.8680 0.7897 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22779.81801679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50636333
PAW double counting = 19020.24613860 -18875.85926354
entropy T*S EENTRO = 0.02630751
eigenvalues EBANDS = -2175.27923469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39400241 eV
energy without entropy = -383.42030992 energy(sigma->0) = -383.40277158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8440668E-02 (-0.3700034E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1686798 magnetization
Broyden mixing:
rms(total) = 0.97290E-02 rms(broyden)= 0.97234E-02
rms(prec ) = 0.15114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
3.9216 2.4618 1.9902 1.1296 1.1296 0.9506 0.9506 0.9186 0.7415 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22790.48434413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60769970
PAW double counting = 19002.46689557 -18858.06454508
entropy T*S EENTRO = 0.02594282
eigenvalues EBANDS = -2164.73779513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40244308 eV
energy without entropy = -383.42838590 energy(sigma->0) = -383.41109068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1127750E-01 (-0.3894102E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1677292 magnetization
Broyden mixing:
rms(total) = 0.90508E-02 rms(broyden)= 0.90422E-02
rms(prec ) = 0.11615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
4.6544 2.4820 2.2376 1.1514 1.1514 1.2131 1.0284 1.0284 0.8543 0.7269
0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22798.56597598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67186470
PAW double counting = 18995.77093846 -18851.36801464
entropy T*S EENTRO = 0.02585416
eigenvalues EBANDS = -2156.73209047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41372058 eV
energy without entropy = -383.43957474 energy(sigma->0) = -383.42233864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1094831E-01 (-0.2728716E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1678694 magnetization
Broyden mixing:
rms(total) = 0.54212E-02 rms(broyden)= 0.54114E-02
rms(prec ) = 0.69743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
5.0491 2.5113 2.5113 1.0013 1.0013 1.2375 1.2375 1.1912 1.1912 0.8784
0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22803.02004235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67953131
PAW double counting = 18991.19382145 -18846.78917467
entropy T*S EENTRO = 0.02562381
eigenvalues EBANDS = -2152.29813163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42466889 eV
energy without entropy = -383.45029270 energy(sigma->0) = -383.43321016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8384218E-02 (-0.9499641E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1678732 magnetization
Broyden mixing:
rms(total) = 0.41282E-02 rms(broyden)= 0.41256E-02
rms(prec ) = 0.50068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
6.2051 2.8971 2.4527 1.4058 1.0588 1.0588 1.2214 1.2214 1.0112 1.0112
0.8130 0.7308 0.7308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22805.02914453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67840738
PAW double counting = 18996.54396664 -18852.13908369
entropy T*S EENTRO = 0.02571116
eigenvalues EBANDS = -2150.29661326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43305311 eV
energy without entropy = -383.45876428 energy(sigma->0) = -383.44162350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3778251E-02 (-0.3902446E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1677109 magnetization
Broyden mixing:
rms(total) = 0.24603E-02 rms(broyden)= 0.24574E-02
rms(prec ) = 0.31542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
6.5392 2.9685 2.4131 1.6790 1.0987 1.0987 1.1840 1.1840 1.0008 1.0008
0.8837 0.8837 0.7283 0.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.22924862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67760389
PAW double counting = 18996.37836314 -18851.97238609
entropy T*S EENTRO = 0.02564839
eigenvalues EBANDS = -2149.10051525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43683136 eV
energy without entropy = -383.46247975 energy(sigma->0) = -383.44538083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3193382E-02 (-0.2084786E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1676652 magnetization
Broyden mixing:
rms(total) = 0.19518E-02 rms(broyden)= 0.19484E-02
rms(prec ) = 0.24621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
7.1147 3.5480 2.4027 1.9998 1.1039 1.1039 1.2962 1.1783 1.1783 1.0374
1.0374 1.0160 0.7272 0.7272 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.44153035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67056792
PAW double counting = 18997.84666020 -18853.43979649
entropy T*S EENTRO = 0.02570560
eigenvalues EBANDS = -2148.88533481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44002474 eV
energy without entropy = -383.46573035 energy(sigma->0) = -383.44859328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3412840E-02 (-0.2548758E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1675047 magnetization
Broyden mixing:
rms(total) = 0.11198E-02 rms(broyden)= 0.11157E-02
rms(prec ) = 0.14117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
7.6212 3.8057 2.3776 2.3776 1.0913 1.0913 1.3092 1.1072 1.1072 1.1397
1.1397 0.9366 0.9366 0.7311 0.7311 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.68771578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66481060
PAW double counting = 19000.83864538 -18856.43180350
entropy T*S EENTRO = 0.02563040
eigenvalues EBANDS = -2148.63670787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44343759 eV
energy without entropy = -383.46906798 energy(sigma->0) = -383.45198105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9782504E-03 (-0.5281467E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1674867 magnetization
Broyden mixing:
rms(total) = 0.76125E-03 rms(broyden)= 0.76107E-03
rms(prec ) = 0.97264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
7.7487 4.1552 2.4732 2.4732 1.5433 1.1279 1.1279 1.2043 1.2043 1.0241
1.0241 0.9670 0.9670 0.7288 0.7288 0.8595 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.72873578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66248601
PAW double counting = 19000.47895266 -18856.07168332
entropy T*S EENTRO = 0.02562566
eigenvalues EBANDS = -2148.59476426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44441584 eV
energy without entropy = -383.47004150 energy(sigma->0) = -383.45295772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7285052E-03 (-0.3182143E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1674741 magnetization
Broyden mixing:
rms(total) = 0.46868E-03 rms(broyden)= 0.46719E-03
rms(prec ) = 0.61889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
8.0723 4.5967 2.5759 2.5759 1.5332 1.5332 1.1293 1.1293 1.1160 1.1160
0.9840 0.9840 1.0122 1.0122 0.7287 0.7287 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.71237486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66102649
PAW double counting = 19000.14759103 -18855.74028881
entropy T*S EENTRO = 0.02563056
eigenvalues EBANDS = -2148.61043194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44514434 eV
energy without entropy = -383.47077490 energy(sigma->0) = -383.45368786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3814845E-03 (-0.1143575E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1674728 magnetization
Broyden mixing:
rms(total) = 0.38470E-03 rms(broyden)= 0.38461E-03
rms(prec ) = 0.47593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
8.3384 5.1002 2.8451 2.5278 1.8717 1.8717 1.1093 1.1093 1.0754 1.0754
1.2202 1.0905 1.0905 0.7284 0.7284 0.9352 0.9352 0.8074 0.7864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.71594569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66078960
PAW double counting = 18999.81618561 -18855.40889380
entropy T*S EENTRO = 0.02562135
eigenvalues EBANDS = -2148.60698608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44552583 eV
energy without entropy = -383.47114717 energy(sigma->0) = -383.45406628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2691765E-03 (-0.1477611E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1674767 magnetization
Broyden mixing:
rms(total) = 0.15422E-03 rms(broyden)= 0.15383E-03
rms(prec ) = 0.21463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
8.4618 5.6367 3.1430 2.4507 2.2045 1.5502 1.5502 1.1148 1.1148 1.0921
1.0921 1.1076 1.1076 0.7287 0.7287 0.9479 0.9479 0.9290 0.8265 0.7769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.71619210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66087409
PAW double counting = 18999.44067399 -18855.03343975
entropy T*S EENTRO = 0.02561005
eigenvalues EBANDS = -2148.60702446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44579500 eV
energy without entropy = -383.47140506 energy(sigma->0) = -383.45433169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8926315E-04 (-0.3351076E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1674762 magnetization
Broyden mixing:
rms(total) = 0.15445E-03 rms(broyden)= 0.15429E-03
rms(prec ) = 0.18422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
8.5379 5.7712 3.3265 2.4416 2.1620 1.6214 1.6214 1.1026 1.1026 1.0558
1.0558 1.1588 1.1588 1.1812 0.7285 0.7285 0.9328 0.9328 0.9444 0.7726
0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.71324912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66098432
PAW double counting = 18999.35592421 -18854.94872733
entropy T*S EENTRO = 0.02560521
eigenvalues EBANDS = -2148.61012473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44588427 eV
energy without entropy = -383.47148947 energy(sigma->0) = -383.45441934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3980599E-04 (-0.1323862E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1674743 magnetization
Broyden mixing:
rms(total) = 0.81992E-04 rms(broyden)= 0.81952E-04
rms(prec ) = 0.10649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
8.7360 6.2320 3.7434 2.4024 2.4024 1.7461 1.7461 1.1178 1.1178 1.3363
1.3363 1.0640 1.0640 1.1225 1.1225 0.7286 0.7286 0.9536 0.9536 0.8992
0.8227 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.71126310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66097850
PAW double counting = 18999.38225260 -18854.97504130
entropy T*S EENTRO = 0.02560636
eigenvalues EBANDS = -2148.61216031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44592407 eV
energy without entropy = -383.47153043 energy(sigma->0) = -383.45445952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3339931E-04 (-0.1433092E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1674710 magnetization
Broyden mixing:
rms(total) = 0.78721E-04 rms(broyden)= 0.78670E-04
rms(prec ) = 0.88627E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
8.8015 6.4142 3.8728 2.5313 2.5313 1.7540 1.7540 1.4378 1.4378 1.1118
1.1118 1.0681 1.0681 1.0840 1.0840 1.0779 0.9465 0.9465 0.7286 0.7286
0.8774 0.7846 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.71004087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66099156
PAW double counting = 18999.43760162 -18855.03039586
entropy T*S EENTRO = 0.02560579
eigenvalues EBANDS = -2148.61342289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44595747 eV
energy without entropy = -383.47156326 energy(sigma->0) = -383.45449273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8377900E-05 (-0.4280966E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1674710 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16464.54199759
-Hartree energ DENC = -22806.70998143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66097145
PAW double counting = 18999.44930092 -18855.04210244
entropy T*S EENTRO = 0.02560467
eigenvalues EBANDS = -2148.61346221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44596585 eV
energy without entropy = -383.47157051 energy(sigma->0) = -383.45450074
--------------------------------------------------------------------------------------------------------
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 -57.1040 2 -57.2099 3 -57.2111 4 -58.0720 5 -57.9426
6 -58.4108 7 -92.8331 8 -92.8782 9 -92.9369 10 -92.7488
11 -92.7230 12 -93.6289 13 -94.0416 14 -93.5404 15 -93.1921
16 -93.2853 17 -79.1777 18 -79.5651 19 -79.9011 20 -79.5346
21 -79.9462 22 -80.2646 23 -81.0803 24 -80.6972 25 -71.8572
26 -72.0829 27 -72.2414 28 -72.3535 29 -72.7924 30 -72.6177
31 -41.2691 32 -41.1789 33 -43.2639 34 -41.0198 35 -40.9751
36 -41.0378 37 -41.0629 38 -41.0659 39 -41.0811 40 -44.2122
41 -43.8215 42 -39.7326 43 -39.6408 44 -39.7912 45 -39.7838
46 -39.7017 47 -39.7340 48 -42.8110 49 -42.8417 50 -42.9454
51 -42.9696 52 -42.1784 53 -42.1225 54 -43.8091 55 -41.7577
56 -41.6996 57 -41.7920 58 -42.2207 59 -42.1947 60 -42.1748
61 -45.4021 62 -45.1271 63 -40.2672 64 -40.2485 65 -40.2332
66 -40.2018 67 -40.2128 68 -40.2252 69 -43.5340 70 -43.4843
71 -43.2882 72 -43.3065
E-fermi : -5.0904 XC(G=0): -1.0245 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6261 2.00000
2 -25.0121 2.00000
3 -24.5910 2.00000
4 -24.3959 2.00000
5 -24.0918 2.00000
6 -23.8971 2.00000
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19 -16.2140 2.00000
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24 -13.2032 2.00000
25 -13.1432 2.00000
26 -12.7479 2.00000
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88 -5.9207 2.00000
89 -5.7314 2.00006
90 -5.6620 2.00040
91 -5.3121 2.06603
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96 -0.4326 -0.00000
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98 -0.2272 -0.00000
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106 0.3416 0.00000
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109 0.5017 0.00000
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111 0.5652 0.00000
112 0.6303 0.00000
113 0.6398 0.00000
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124 0.9705 0.00000
125 0.9886 0.00000
126 1.0267 0.00000
127 1.0533 0.00000
128 1.0769 0.00000
129 1.1067 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
10.151 13.498 0.000 -0.003 -0.001 -0.002 0.009 0.005
13.498 17.947 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.291 -0.002 0.001 8.396 0.004 -0.003
-0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.388 0.004
-0.001 -0.002 0.001 -0.002 -4.284 -0.003 0.004 8.384
-0.002 -0.002 8.396 0.004 -0.003 -18.562 -0.008 0.005
0.009 0.012 0.004 8.388 0.004 -0.008 -18.546 -0.007
0.005 0.006 -0.003 0.004 8.384 0.005 -0.007 -18.538
total augmentation occupancy for first ion, spin component: 1
7.347 -3.126 0.053 -0.170 -0.088 0.007 -0.026 -0.014
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0.053 -0.037 1.599 -0.003 -0.001 0.140 0.005 -0.003
-0.170 0.135 -0.003 1.600 -0.011 0.004 0.130 0.003
-0.088 0.072 -0.001 -0.011 1.618 -0.003 0.003 0.127
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-0.026 0.014 0.005 0.130 0.003 0.001 0.011 0.001
-0.014 0.008 -0.003 0.003 0.127 -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 4516.12252 5890.36768 6058.03940 1557.33987 983.81853 -2208.32600
Hartree 6272.49830 7947.79561 8586.40802 1300.91880 812.41149 -2020.50987
E(xc) -723.37314 -724.10486 -725.43052 0.73551 0.41614 -0.23516
Local -12722.63756-15815.98228-16679.92332 -2832.66534 -1768.36974 4231.91692
n-local -66.55340 -62.51040 -66.22504 0.29689 0.32979 0.43530
augment 8.38084 9.81717 13.43686 -1.26435 -1.08669 -0.03606
Kinetic 2695.71567 2730.42967 2789.87591 -23.26475 -27.75742 -3.53971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0840333 -11.4246534 -11.0559503 2.0966459 -0.2379023 -0.2945868
in kB -1.2610975 -2.0338134 -1.9681770 0.3732443 -0.0423513 -0.0524423
external PRESSURE = -1.7543626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06775 11.53688 6.17925 -0.122703 -0.042032 0.095812
10.95962 9.29599 8.35649 0.050952 0.000693 0.054433
13.72571 10.02414 5.89431 -0.116442 -0.053169 -0.002866
18.71992 12.33721 5.26750 0.113143 0.084250 -0.065001
17.68699 10.43822 7.55588 0.036307 -0.022431 0.021753
19.01514 14.43468 7.58195 0.063198 0.016040 0.003628
10.39129 11.00381 7.84094 -0.372848 -0.092244 -0.062274
12.90872 11.70216 6.11648 0.071499 -0.226722 -0.128088
7.23215 11.06204 8.35007 -0.290566 -0.043734 0.119030
5.97792 9.33120 10.47208 -0.037591 0.029389 -0.049838
6.66465 8.14466 7.73182 -0.036113 0.053954 0.018946
17.42082 11.10677 5.83771 0.039596 0.124214 0.019489
18.51994 14.10975 5.81083 -0.008812 0.070330 0.016705
17.16460 8.59456 3.74467 -0.009679 0.063913 0.048157
16.23009 5.89443 4.72861 -0.003032 0.022789 0.079037
19.17314 6.50994 4.75609 0.022185 -0.005207 0.021108
10.79287 12.13267 8.98221 0.032597 0.046426 0.022947
8.73320 10.96931 7.73642 0.569270 0.023938 -0.085334
13.32152 12.39458 7.59442 0.038390 0.038341 0.016479
13.26958 12.73109 4.86159 0.056147 0.004686 -0.052419
16.01072 11.98155 5.77063 -0.111137 -0.149631 0.036578
17.34500 9.83124 4.81669 0.035116 -0.133900 -0.089940
16.87785 14.43456 5.64414 0.015777 -0.098783 -0.035649
19.32144 15.11052 4.75717 0.084891 -0.037430 0.029293
6.64757 9.49733 8.86036 -0.005707 0.017269 -0.006371
6.48176 8.56645 6.07532 0.059376 -0.028213 -0.006092
4.46330 10.10942 10.77600 0.045347 -0.000452 0.042496
17.53667 7.02980 4.39038 0.003730 -0.002163 0.011105
20.40538 7.43095 3.98692 -0.027335 -0.020150 -0.034341
15.51757 5.02864 3.42367 0.027811 -0.005086 -0.101740
10.77495 10.82078 5.39449 -0.056412 -0.015919 -0.004360
10.61208 12.50612 5.92180 -0.042520 0.044355 -0.000531
11.68914 12.49734 8.82624 -0.011315 -0.011645 0.021778
10.70385 8.52365 7.61553 -0.016248 0.010188 -0.006545
10.48958 9.01615 9.31230 -0.014473 0.006481 -0.017889
12.05092 9.27370 8.50934 -0.059124 0.008507 0.000014
14.81333 10.13296 5.85952 -0.093291 -0.115408 -0.010273
13.40342 9.54513 4.95681 -0.022851 0.070620 -0.049091
13.47026 9.32764 6.70469 -0.032457 0.028145 0.079089
14.25198 12.66114 7.68193 0.006775 -0.075999 -0.008733
14.20341 12.70062 4.58944 0.000316 -0.084194 0.003376
7.18503 11.94708 9.55523 -0.022192 0.001856 -0.010693
6.36596 11.62399 7.27312 -0.009080 0.011525 0.016917
5.77939 7.86969 10.68609 0.007219 -0.014518 0.011024
6.92431 9.91573 11.46160 0.008089 0.005086 0.015075
7.96173 7.41062 7.82088 0.001515 -0.003652 -0.008678
5.53488 7.25439 8.13244 0.005084 -0.003065 -0.001177
7.29311 8.86151 5.53715 -0.018951 0.003006 0.016189
5.64431 9.03845 5.74550 -0.025174 0.020547 -0.007877
4.44014 11.10191 10.99856 0.000427 0.002714 -0.004890
3.62424 9.83279 10.27230 -0.018207 -0.003842 -0.014254
19.74172 12.00728 5.50687 0.082447 -0.021193 0.091552
18.66726 12.34190 4.16529 -0.023549 0.035941 -0.082562
16.18868 12.95436 5.69790 -0.120434 0.072713 -0.017508
18.63423 9.88663 7.62952 0.066732 -0.036792 0.005861
16.88065 9.74062 7.82585 -0.038829 0.005478 -0.004823
17.70277 11.24020 8.30779 -0.001155 0.028155 0.018796
18.84529 15.48811 7.85530 0.039094 -0.000282 0.012400
20.07931 14.20335 7.73613 0.035125 0.027776 0.068031
18.43214 13.81848 8.28570 0.023383 0.009945 -0.078902
16.51691 15.33059 5.59430 0.064368 0.093958 -0.013464
19.84685 15.82715 5.13966 0.085984 0.103789 -0.005272
15.73956 8.54482 3.31416 -0.055068 0.012701 -0.005444
18.03885 8.89914 2.57921 0.035064 0.024995 -0.014801
16.82531 4.87577 5.64552 0.007059 0.018296 -0.015806
15.12220 6.64717 5.37688 -0.014982 0.014121 -0.004989
19.45556 6.62725 6.21776 0.005497 0.004257 0.008471
19.28798 5.08148 4.33182 -0.026161 0.022198 -0.009176
20.80903 8.24268 4.44236 0.030691 0.036096 0.015917
20.49507 7.48927 2.97607 0.000300 0.002853 0.010676
14.84241 5.48351 2.81192 0.020344 -0.016425 0.028060
16.03696 4.31304 2.91777 -0.026408 0.041752 0.037469
-----------------------------------------------------------------------------------
total drift: 0.008594 0.010619 -0.025963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4459658484 eV
energy without entropy= -383.4715705149 energy(sigma->0) = -383.45450074
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.502 0.013 2.188
2 0.672 1.503 0.017 2.192
3 0.673 1.507 0.017 2.197
4 0.672 1.496 0.013 2.181
5 0.672 1.508 0.017 2.197
6 0.671 1.506 0.017 2.194
7 0.667 0.956 0.330 1.953
8 0.673 0.962 0.317 1.952
9 0.674 0.971 0.281 1.925
10 0.679 0.982 0.236 1.897
11 0.679 0.980 0.237 1.895
12 0.664 0.964 0.341 1.970
13 0.673 0.959 0.317 1.949
14 0.671 0.963 0.275 1.909
15 0.678 0.981 0.236 1.896
16 0.679 0.979 0.238 1.897
17 1.245 2.946 0.011 4.202
18 1.233 2.981 0.004 4.219
19 1.244 2.946 0.010 4.199
20 1.247 2.941 0.011 4.199
21 1.245 2.957 0.010 4.212
22 1.230 2.988 0.004 4.221
23 1.236 2.971 0.009 4.216
24 1.246 2.946 0.011 4.202
25 0.975 2.190 0.006 3.171
26 0.961 2.241 0.014 3.216
27 0.964 2.233 0.014 3.210
28 0.974 2.194 0.006 3.175
29 0.960 2.244 0.014 3.217
30 0.963 2.235 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
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 0.163 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
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 0.152 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 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.144 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.84 3.05 91.97
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 306.582
User time (sec): 301.361
System time (sec): 5.222
Elapsed time (sec): 306.624
Maximum memory used (kb): 2875424.
Average memory used (kb): N/A
Minor page faults: 235055
Major page faults: 0
Voluntary context switches: 3847