./iterations/neb0_image03_iter12_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
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 00:45:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207672350 0.528235070 0.314021430
0.259638150 0.398077580 0.265191370
0.129439780 0.457015360 0.215282180
0.652522300 0.637592080 0.498657130
0.556012510 0.579918600 0.499968860
0.602584470 0.774684670 0.498524100
0.261606800 0.491258310 0.272239660
0.160986530 0.536725590 0.233022990
0.353091340 0.540456740 0.348316100
0.442193770 0.475929260 0.348939470
0.367434170 0.423351900 0.472681320
0.613056140 0.573768220 0.450745390
0.650165320 0.724225730 0.453792780
0.643327010 0.421142370 0.447126600
0.578460060 0.319679560 0.376718880
0.573284270 0.365615380 0.571575590
0.274194030 0.524348510 0.174427210
0.301603370 0.511515050 0.343137590
0.185502120 0.562542160 0.138750890
0.125654930 0.597877350 0.259969400
0.610691130 0.582050580 0.341070120
0.632766250 0.499021460 0.475033280
0.645910010 0.713467490 0.343312850
0.697781830 0.765600400 0.469471830
0.387815020 0.477545100 0.389914600
0.338300380 0.461137590 0.558100430
0.464103440 0.555678700 0.355029630
0.598014560 0.368954790 0.465352250
0.608545430 0.384387650 0.658675060
0.613458870 0.257042040 0.339411480
0.196069410 0.499621910 0.372507570
0.215520830 0.579065970 0.338193480
0.248673810 0.544471510 0.143651860
0.254485430 0.375088770 0.331024640
0.291353810 0.379048230 0.238430130
0.232865860 0.380966020 0.220494050
0.102923580 0.463210900 0.165225420
0.113902850 0.439269830 0.277467100
0.151848740 0.417214280 0.191667860
0.166993170 0.585648330 0.095564280
0.097261780 0.585516450 0.286021850
0.369457930 0.560430620 0.258430440
0.351934950 0.599302420 0.409334540
0.466260630 0.423607580 0.401609500
0.444353910 0.458632660 0.252226430
0.335954360 0.374179800 0.432423320
0.406899910 0.389086250 0.511981110
0.306689430 0.477632680 0.547163770
0.354303430 0.491547410 0.602098550
0.487078170 0.570628420 0.309272390
0.469936470 0.577869360 0.414903580
0.648388940 0.639125390 0.571734080
0.686586950 0.618819160 0.486196160
0.623049900 0.624378540 0.319263890
0.556111410 0.569966620 0.572114740
0.534035790 0.542889380 0.468146100
0.541531000 0.629824290 0.488998820
0.601818440 0.825116110 0.469119270
0.604628910 0.780214020 0.571468380
0.570514390 0.750534840 0.483326970
0.653887150 0.750876410 0.305345710
0.698120840 0.800643140 0.514081050
0.654876530 0.416076670 0.350388360
0.682526780 0.400759310 0.501937390
0.536668730 0.287739010 0.409602640
0.570275630 0.362591220 0.297156250
0.536139740 0.415011820 0.577996120
0.556143070 0.296187590 0.583476980
0.615121760 0.433015690 0.673645430
0.635581480 0.355283170 0.671829240
0.638076410 0.268101160 0.295181260
0.623009240 0.219264700 0.380646920
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)
0.20767235 0.52823507 0.31402143
0.25963815 0.39807758 0.26519137
0.12943978 0.45701536 0.21528218
0.65252230 0.63759208 0.49865713
0.55601251 0.57991860 0.49996886
0.60258447 0.77468467 0.49852410
0.26160680 0.49125831 0.27223966
0.16098653 0.53672559 0.23302299
0.35309134 0.54045674 0.34831610
0.44219377 0.47592926 0.34893947
0.36743417 0.42335190 0.47268132
0.61305614 0.57376822 0.45074539
0.65016532 0.72422573 0.45379278
0.64332701 0.42114237 0.44712660
0.57846006 0.31967956 0.37671888
0.57328427 0.36561538 0.57157559
0.27419403 0.52434851 0.17442721
0.30160337 0.51151505 0.34313759
0.18550212 0.56254216 0.13875089
0.12565493 0.59787735 0.25996940
0.61069113 0.58205058 0.34107012
0.63276625 0.49902146 0.47503328
0.64591001 0.71346749 0.34331285
0.69778183 0.76560040 0.46947183
0.38781502 0.47754510 0.38991460
0.33830038 0.46113759 0.55810043
0.46410344 0.55567870 0.35502963
0.59801456 0.36895479 0.46535225
0.60854543 0.38438765 0.65867506
0.61345887 0.25704204 0.33941148
0.19606941 0.49962191 0.37250757
0.21552083 0.57906597 0.33819348
0.24867381 0.54447151 0.14365186
0.25448543 0.37508877 0.33102464
0.29135381 0.37904823 0.23843013
0.23286586 0.38096602 0.22049405
0.10292358 0.46321090 0.16522542
0.11390285 0.43926983 0.27746710
0.15184874 0.41721428 0.19166786
0.16699317 0.58564833 0.09556428
0.09726178 0.58551645 0.28602185
0.36945793 0.56043062 0.25843044
0.35193495 0.59930242 0.40933454
0.46626063 0.42360758 0.40160950
0.44435391 0.45863266 0.25222643
0.33595436 0.37417980 0.43242332
0.40689991 0.38908625 0.51198111
0.30668943 0.47763268 0.54716377
0.35430343 0.49154741 0.60209855
0.48707817 0.57062842 0.30927239
0.46993647 0.57786936 0.41490358
0.64838894 0.63912539 0.57173408
0.68658695 0.61881916 0.48619616
0.62304990 0.62437854 0.31926389
0.55611141 0.56996662 0.57211474
0.53403579 0.54288938 0.46814610
0.54153100 0.62982429 0.48899882
0.60181844 0.82511611 0.46911927
0.60462891 0.78021402 0.57146838
0.57051439 0.75053484 0.48332697
0.65388715 0.75087641 0.30534571
0.69812084 0.80064314 0.51408105
0.65487653 0.41607667 0.35038836
0.68252678 0.40075931 0.50193739
0.53666873 0.28773901 0.40960264
0.57027563 0.36259122 0.29715625
0.53613974 0.41501182 0.57799612
0.55614307 0.29618759 0.58347698
0.61512176 0.43301569 0.67364543
0.63558148 0.35528317 0.67182924
0.63807641 0.26810116 0.29518126
0.62300924 0.21926470 0.38064692
position of ions in cartesian coordinates (Angst):
6.23017050 10.56470140 4.71032145
7.78914450 7.96155160 3.97787055
3.88319340 9.14030720 3.22923270
19.57566900 12.75184160 7.47985695
16.68037530 11.59837200 7.49953290
18.07753410 15.49369340 7.47786150
7.84820400 9.82516620 4.08359490
4.82959590 10.73451180 3.49534485
10.59274020 10.80913480 5.22474150
13.26581310 9.51858520 5.23409205
11.02302510 8.46703800 7.09021980
18.39168420 11.47536440 6.76118085
19.50495960 14.48451460 6.80689170
19.29981030 8.42284740 6.70689900
17.35380180 6.39359120 5.65078320
17.19852810 7.31230760 8.57363385
8.22582090 10.48697020 2.61640815
9.04810110 10.23030100 5.14706385
5.56506360 11.25084320 2.08126335
3.76964790 11.95754700 3.89954100
18.32073390 11.64101160 5.11605180
18.98298750 9.98042920 7.12549920
19.37730030 14.26934980 5.14969275
20.93345490 15.31200800 7.04207745
11.63445060 9.55090200 5.84871900
10.14901140 9.22275180 8.37150645
13.92310320 11.11357400 5.32544445
17.94043680 7.37909580 6.98028375
18.25636290 7.68775300 9.88012590
18.40376610 5.14084080 5.09117220
5.88208230 9.99243820 5.58761355
6.46562490 11.58131940 5.07290220
7.46021430 10.88943020 2.15477790
7.63456290 7.50177540 4.96536960
8.74061430 7.58096460 3.57645195
6.98597580 7.61932040 3.30741075
3.08770740 9.26421800 2.47838130
3.41708550 8.78539660 4.16200650
4.55546220 8.34428560 2.87501790
5.00979510 11.71296660 1.43346420
2.91785340 11.71032900 4.29032775
11.08373790 11.20861240 3.87645660
10.55804850 11.98604840 6.14001810
13.98781890 8.47215160 6.02414250
13.33061730 9.17265320 3.78339645
10.07863080 7.48359600 6.48634980
12.20699730 7.78172500 7.67971665
9.20068290 9.55265360 8.20745655
10.62910290 9.83094820 9.03147825
14.61234510 11.41256840 4.63908585
14.09809410 11.55738720 6.22355370
19.45166820 12.78250780 8.57601120
20.59760850 12.37638320 7.29294240
18.69149700 12.48757080 4.78895835
16.68334230 11.39933240 8.58172110
16.02107370 10.85778760 7.02219150
16.24593000 12.59648580 7.33498230
18.05455320 16.50232220 7.03678905
18.13886730 15.60428040 8.57202570
17.11543170 15.01069680 7.24990455
19.61661450 15.01752820 4.58018565
20.94362520 16.01286280 7.71121575
19.64629590 8.32153340 5.25582540
20.47580340 8.01518620 7.52906085
16.10006190 5.75478020 6.14403960
17.10826890 7.25182440 4.45734375
16.08419220 8.30023640 8.66994180
16.68429210 5.92375180 8.75215470
18.45365280 8.66031380 10.10468145
19.06744440 7.10566340 10.07743860
19.14229230 5.36202320 4.42771890
18.69027720 4.38529400 5.70970380
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448840E+04 (-0.4419510E+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 = 14194.30662040
-Hartree energ DENC = -19712.53221233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85034201
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00202097
eigenvalues EBANDS = -1102.63707375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.83964950 eV
energy without entropy = 1448.83762853 energy(sigma->0) = 1448.83897584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224096E+04 (-0.1148311E+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 = 14194.30662040
-Hartree energ DENC = -19712.53221233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85034201
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03550703
eigenvalues EBANDS = -2326.76689950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.74330980 eV
energy without entropy = 224.70780277 energy(sigma->0) = 224.73147413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872014E+03 (-0.5835728E+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 = 14194.30662040
-Hartree energ DENC = -19712.53221233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85034201
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02611180
eigenvalues EBANDS = -2913.95890950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.45809543 eV
energy without entropy = -362.48420723 energy(sigma->0) = -362.46679936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7092640E+02 (-0.7069510E+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 = 14194.30662040
-Hartree energ DENC = -19712.53221233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85034201
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03933208
eigenvalues EBANDS = -2984.89852826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38449391 eV
energy without entropy = -433.42382599 energy(sigma->0) = -433.39760460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590590E+01 (-0.1587875E+01)
number of electron 183.9999985 magnetization
augmentation part 8.2855357 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -19712.53221233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85034201
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953949
eigenvalues EBANDS = -2986.48932537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97508361 eV
energy without entropy = -435.01462310 energy(sigma->0) = -434.98826344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592688E+02 (-0.1479231E+02)
number of electron 183.9999991 magnetization
augmentation part 6.3926989 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20141.08230372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14772451
PAW double counting = 10122.10468601 -9976.61240802
entropy T*S EENTRO = 0.05097602
eigenvalues EBANDS = -2532.20520179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04820099 eV
energy without entropy = -389.09917701 energy(sigma->0) = -389.06519300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445940E+01 (-0.1362389E+01)
number of electron 183.9999991 magnetization
augmentation part 6.0996938 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20284.10497861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35798986
PAW double counting = 15017.34977644 -14872.57963874
entropy T*S EENTRO = 0.03038221
eigenvalues EBANDS = -2393.20411844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60226128 eV
energy without entropy = -385.63264349 energy(sigma->0) = -385.61238868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474891E+01 (-0.1995265E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1956450 magnetization
Broyden mixing:
rms(total) = 0.43041E+00 rms(broyden)= 0.43034E+00
rms(prec ) = 0.44963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.2721 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20357.06301331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32669777
PAW double counting = 17233.95733100 -17089.39601436
entropy T*S EENTRO = 0.04914794
eigenvalues EBANDS = -2322.54984485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12736981 eV
energy without entropy = -384.17651775 energy(sigma->0) = -384.14375246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5466902E+00 (-0.1061743E+00)
number of electron 183.9999989 magnetization
augmentation part 6.1680180 magnetization
Broyden mixing:
rms(total) = 0.11939E+00 rms(broyden)= 0.11922E+00
rms(prec ) = 0.13880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.3194 1.0520 1.0520 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20440.03780104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51874864
PAW double counting = 18919.47312566 -18775.21951877
entropy T*S EENTRO = 0.03547395
eigenvalues EBANDS = -2242.89903405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58067962 eV
energy without entropy = -383.61615357 energy(sigma->0) = -383.59250427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5789608E-01 (-0.2697218E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1569090 magnetization
Broyden mixing:
rms(total) = 0.11989E+00 rms(broyden)= 0.11970E+00
rms(prec ) = 0.13784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.2852 1.1877 0.9219 0.9219 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20457.62704981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01554130
PAW double counting = 19003.41340076 -18859.13696252
entropy T*S EENTRO = 0.04832249
eigenvalues EBANDS = -2225.78436176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52278353 eV
energy without entropy = -383.57110603 energy(sigma->0) = -383.53889103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2710453E-01 (-0.2525745E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1575933 magnetization
Broyden mixing:
rms(total) = 0.91419E-01 rms(broyden)= 0.91120E-01
rms(prec ) = 0.10845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.2517 1.3262 1.0578 1.0578 0.8873 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20463.92611298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09289269
PAW double counting = 18985.20916255 -18840.90193054
entropy T*S EENTRO = 0.05578443
eigenvalues EBANDS = -2219.57380114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49567900 eV
energy without entropy = -383.55146343 energy(sigma->0) = -383.51427381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1638633E-01 (-0.1007031E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1582519 magnetization
Broyden mixing:
rms(total) = 0.10215E+00 rms(broyden)= 0.10186E+00
rms(prec ) = 0.11600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
2.1706 1.6831 1.0599 1.0599 0.5999 0.5999 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20478.14012962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34079593
PAW double counting = 18984.38131218 -18840.02316744
entropy T*S EENTRO = 0.05357278
eigenvalues EBANDS = -2205.64000250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47929267 eV
energy without entropy = -383.53286545 energy(sigma->0) = -383.49715026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2014348E-01 (-0.2181543E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1547424 magnetization
Broyden mixing:
rms(total) = 0.49104E-01 rms(broyden)= 0.48784E-01
rms(prec ) = 0.62892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.2858 2.2858 1.1132 1.1132 0.8715 0.5756 0.5756 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20485.76960989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48409237
PAW double counting = 18979.90930831 -18835.53299249
entropy T*S EENTRO = 0.05094317
eigenvalues EBANDS = -2198.14921666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45914918 eV
energy without entropy = -383.51009235 energy(sigma->0) = -383.47613024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1269162E-01 (-0.2110620E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1531037 magnetization
Broyden mixing:
rms(total) = 0.35683E-01 rms(broyden)= 0.35605E-01
rms(prec ) = 0.45827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
2.5941 2.5941 1.0627 1.0627 0.9375 0.9375 0.5246 0.5246 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20505.11688954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80601589
PAW double counting = 18969.01391901 -18824.59163669
entropy T*S EENTRO = 0.05107271
eigenvalues EBANDS = -2179.15726494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44645756 eV
energy without entropy = -383.49753027 energy(sigma->0) = -383.46348180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1958889E-02 (-0.1330698E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1485506 magnetization
Broyden mixing:
rms(total) = 0.22598E-01 rms(broyden)= 0.22477E-01
rms(prec ) = 0.30732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
3.0051 2.5541 1.1732 1.1732 0.9872 0.7376 0.7376 0.5224 0.5224 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20518.47655176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01003945
PAW double counting = 18956.34929772 -18811.90699752
entropy T*S EENTRO = 0.04925344
eigenvalues EBANDS = -2166.01786601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44449867 eV
energy without entropy = -383.49375211 energy(sigma->0) = -383.46091649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4879168E-02 (-0.6100805E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1488711 magnetization
Broyden mixing:
rms(total) = 0.14865E-01 rms(broyden)= 0.14811E-01
rms(prec ) = 0.20941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
3.4950 2.5014 1.2944 1.2944 1.1279 0.8816 0.8816 0.2872 0.6059 0.5501
0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20527.26530020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09906063
PAW double counting = 18939.42185151 -18794.96768145
entropy T*S EENTRO = 0.04987030
eigenvalues EBANDS = -2157.33550463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44937784 eV
energy without entropy = -383.49924815 energy(sigma->0) = -383.46600128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1231925E-01 (-0.4314708E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1490578 magnetization
Broyden mixing:
rms(total) = 0.99491E-02 rms(broyden)= 0.99401E-02
rms(prec ) = 0.13598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
4.5590 2.4727 2.1935 1.1926 1.1926 0.2873 0.8415 0.8415 0.7292 0.7292
0.5701 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20538.09136679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17723941
PAW double counting = 18917.14186472 -18772.67907609
entropy T*S EENTRO = 0.04964507
eigenvalues EBANDS = -2146.60832941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46169709 eV
energy without entropy = -383.51134216 energy(sigma->0) = -383.47824545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1000230E-01 (-0.3160238E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1489019 magnetization
Broyden mixing:
rms(total) = 0.10453E-01 rms(broyden)= 0.10433E-01
rms(prec ) = 0.12218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
4.8672 2.4717 2.1599 1.4154 1.1387 1.1387 0.8717 0.8717 0.8820 0.5733
0.5733 0.2873 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20545.67345359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22344052
PAW double counting = 18907.06500985 -18762.60023040
entropy T*S EENTRO = 0.04997401
eigenvalues EBANDS = -2139.08476577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47169939 eV
energy without entropy = -383.52167339 energy(sigma->0) = -383.48835739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7334685E-02 (-0.1352101E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1488618 magnetization
Broyden mixing:
rms(total) = 0.49637E-02 rms(broyden)= 0.49392E-02
rms(prec ) = 0.62265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
5.2745 2.5057 2.5057 1.2545 1.2545 1.1528 0.9337 0.9337 0.8076 0.8076
0.5741 0.5741 0.2873 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20547.47230585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22147860
PAW double counting = 18910.62808447 -18766.16327959
entropy T*S EENTRO = 0.04990886
eigenvalues EBANDS = -2137.29124657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47903407 eV
energy without entropy = -383.52894293 energy(sigma->0) = -383.49567036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5871167E-02 (-0.4260807E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1479230 magnetization
Broyden mixing:
rms(total) = 0.57521E-02 rms(broyden)= 0.57395E-02
rms(prec ) = 0.66295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
6.0098 2.8031 2.4581 1.3272 1.3272 1.2772 0.9406 0.9406 0.8667 0.8667
0.8188 0.5763 0.5763 0.2873 0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20549.05607899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22493053
PAW double counting = 18916.43710661 -18771.97421974
entropy T*S EENTRO = 0.04994955
eigenvalues EBANDS = -2135.71491920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48490524 eV
energy without entropy = -383.53485479 energy(sigma->0) = -383.50155509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4765082E-02 (-0.2051153E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1481355 magnetization
Broyden mixing:
rms(total) = 0.21427E-02 rms(broyden)= 0.21330E-02
rms(prec ) = 0.28700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
6.8851 3.2314 2.3883 2.0794 1.1715 1.1715 1.0722 1.0722 0.9070 0.9070
0.8144 0.8144 0.5751 0.5751 0.2873 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20550.17651022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21903768
PAW double counting = 18919.05463082 -18774.59060787
entropy T*S EENTRO = 0.04990412
eigenvalues EBANDS = -2134.59445086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48967032 eV
energy without entropy = -383.53957444 energy(sigma->0) = -383.50630503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5146187E-02 (-0.3132290E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1481417 magnetization
Broyden mixing:
rms(total) = 0.14019E-02 rms(broyden)= 0.14010E-02
rms(prec ) = 0.18045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
7.2697 3.5437 2.3394 2.3394 1.2073 1.2073 0.9466 0.9466 1.0212 1.0212
0.8484 0.8014 0.8014 0.2873 0.5752 0.5752 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20550.92075822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21147763
PAW double counting = 18923.53279355 -18779.06824872
entropy T*S EENTRO = 0.04991452
eigenvalues EBANDS = -2133.84832126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49481651 eV
energy without entropy = -383.54473103 energy(sigma->0) = -383.51145468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1647343E-02 (-0.5801509E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1481017 magnetization
Broyden mixing:
rms(total) = 0.95827E-03 rms(broyden)= 0.95593E-03
rms(prec ) = 0.12568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
7.5964 3.8702 2.3853 2.3853 1.3244 1.3244 1.1400 1.1400 0.8912 0.8912
0.8830 0.8830 0.8537 0.8537 0.2873 0.5755 0.5755 0.4794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.10604375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20866073
PAW double counting = 18924.12045066 -18779.65579923
entropy T*S EENTRO = 0.04988351
eigenvalues EBANDS = -2133.66194177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49646385 eV
energy without entropy = -383.54634736 energy(sigma->0) = -383.51309169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1425133E-02 (-0.6669090E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1479835 magnetization
Broyden mixing:
rms(total) = 0.90756E-03 rms(broyden)= 0.90648E-03
rms(prec ) = 0.10680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
7.7057 4.2616 2.5582 2.5582 1.5986 1.5986 0.9728 0.9728 0.9851 0.9851
0.9467 0.9467 0.8293 0.8293 0.2873 0.5755 0.5755 0.4795 0.7549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.20342402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20614542
PAW double counting = 18923.67147634 -18779.20694873
entropy T*S EENTRO = 0.04991006
eigenvalues EBANDS = -2133.56337406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49788898 eV
energy without entropy = -383.54779905 energy(sigma->0) = -383.51452567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7868123E-03 (-0.2972662E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1479784 magnetization
Broyden mixing:
rms(total) = 0.89702E-03 rms(broyden)= 0.89672E-03
rms(prec ) = 0.99810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
8.2001 4.9602 2.6211 2.6211 1.9568 1.3111 1.3111 1.0896 1.0896 0.9967
0.9967 0.8586 0.8586 0.2873 0.7989 0.7989 0.5755 0.5755 0.4794 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.25850787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20521238
PAW double counting = 18922.70370168 -18778.23909566
entropy T*S EENTRO = 0.04990264
eigenvalues EBANDS = -2133.50821496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49867579 eV
energy without entropy = -383.54857843 energy(sigma->0) = -383.51531001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3107239E-03 (-0.1729930E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1480679 magnetization
Broyden mixing:
rms(total) = 0.30811E-03 rms(broyden)= 0.30498E-03
rms(prec ) = 0.38293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
8.2942 5.1315 2.6234 2.6234 1.9996 1.2800 1.2800 1.0692 1.0692 1.0690
1.0690 0.2873 0.8510 0.8510 0.8890 0.7870 0.7870 0.5755 0.5755 0.4794
0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.30484234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20488053
PAW double counting = 18922.69119627 -18778.22660419
entropy T*S EENTRO = 0.04989396
eigenvalues EBANDS = -2133.46183676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49898652 eV
energy without entropy = -383.54888048 energy(sigma->0) = -383.51561784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1099317E-03 (-0.3834093E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1480528 magnetization
Broyden mixing:
rms(total) = 0.23935E-03 rms(broyden)= 0.23900E-03
rms(prec ) = 0.29953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
8.4688 5.3986 2.9131 2.6259 1.9819 1.1344 1.1344 1.2584 1.2584 1.1679
1.1679 0.2873 0.9874 0.9874 0.8810 0.8810 0.4794 0.5755 0.5755 0.7922
0.7922 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.32119534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20496560
PAW double counting = 18922.75155076 -18778.28710358
entropy T*S EENTRO = 0.04989796
eigenvalues EBANDS = -2133.44553785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49909645 eV
energy without entropy = -383.54899441 energy(sigma->0) = -383.51572910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1240982E-03 (-0.3388691E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1480486 magnetization
Broyden mixing:
rms(total) = 0.21392E-03 rms(broyden)= 0.21364E-03
rms(prec ) = 0.25570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
8.5654 5.8129 3.2303 2.4517 2.1249 2.1249 1.1008 1.1008 1.1373 1.1373
1.1854 1.1854 0.2873 0.8995 0.8995 0.4794 0.5755 0.5755 0.9590 0.8435
0.8435 0.8017 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.33102909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20470648
PAW double counting = 18922.49775076 -18778.03329544
entropy T*S EENTRO = 0.04989824
eigenvalues EBANDS = -2133.43557749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49922055 eV
energy without entropy = -383.54911879 energy(sigma->0) = -383.51585330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8005217E-04 (-0.2967505E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1480285 magnetization
Broyden mixing:
rms(total) = 0.16650E-03 rms(broyden)= 0.16628E-03
rms(prec ) = 0.18508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
8.6325 6.0356 3.5185 2.4621 2.4621 1.8612 1.1718 1.1718 1.3270 1.3270
1.1543 1.1543 0.2873 0.8866 0.8866 0.4794 0.5755 0.5755 0.9468 0.9468
0.7831 0.7831 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.34803804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20497810
PAW double counting = 18922.66967533 -18778.20525000
entropy T*S EENTRO = 0.04989880
eigenvalues EBANDS = -2133.41889080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49930060 eV
energy without entropy = -383.54919940 energy(sigma->0) = -383.51593353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2904892E-04 (-0.1005595E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1480253 magnetization
Broyden mixing:
rms(total) = 0.68283E-04 rms(broyden)= 0.68137E-04
rms(prec ) = 0.84189E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
8.7174 6.4812 4.0961 2.6675 2.5437 1.7266 1.7266 1.1775 1.1775 1.2920
1.2920 1.3896 0.2873 0.8942 0.8942 1.0100 1.0100 0.4794 0.5755 0.5755
0.8899 0.8899 0.7842 0.7842 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.35547603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20500180
PAW double counting = 18922.58136800 -18778.11693780
entropy T*S EENTRO = 0.04989838
eigenvalues EBANDS = -2133.41151001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49932965 eV
energy without entropy = -383.54922803 energy(sigma->0) = -383.51596244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2134317E-04 (-0.2090392E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1480586 magnetization
Broyden mixing:
rms(total) = 0.22517E-03 rms(broyden)= 0.22506E-03
rms(prec ) = 0.23360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
8.6989 6.5605 4.1813 2.6622 2.5442 1.7225 1.7225 1.1475 1.1475 1.3581
1.2142 1.2142 1.0293 1.0293 0.9222 0.9222 0.2873 0.8423 0.8423 0.5755
0.5755 0.4794 0.7732 0.7732 0.7203 0.7203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.36048229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20486893
PAW double counting = 18922.53492785 -18778.07042260
entropy T*S EENTRO = 0.04989786
eigenvalues EBANDS = -2133.40646675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49935099 eV
energy without entropy = -383.54924885 energy(sigma->0) = -383.51598361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1415399E-05 (-0.3718942E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1480586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.30662040
-Hartree energ DENC = -20551.36156498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20492440
PAW double counting = 18922.54012465 -18778.07564077
entropy T*S EENTRO = 0.04989822
eigenvalues EBANDS = -2133.40541993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49935241 eV
energy without entropy = -383.54925063 energy(sigma->0) = -383.51598515
--------------------------------------------------------------------------------------------------------
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 -57.5853 2 -57.4224 3 -57.9679 4 -57.6544 5 -57.5714
6 -58.0285 7 -93.0669 8 -93.5232 9 -93.0525 10 -92.7894
11 -92.7734 12 -93.1845 13 -93.5811 14 -93.1345 15 -92.8261
16 -92.7912 17 -79.3674 18 -79.7124 19 -80.4328 20 -80.2456
21 -79.5168 22 -79.8134 23 -80.5051 24 -80.2991 25 -71.9788
26 -72.2233 27 -72.2478 28 -71.9389 29 -72.1554 30 -72.3279
31 -41.7013 32 -41.6073 33 -43.4096 34 -41.2198 35 -41.1756
36 -41.2791 37 -41.7648 38 -41.8002 39 -41.7349 40 -44.7548
41 -44.6875 42 -39.7556 43 -39.7343 44 -39.7048 45 -39.7691
46 -39.7206 47 -39.8009 48 -42.9200 49 -42.9335 50 -42.9134
51 -42.9723 52 -41.7729 53 -41.6847 54 -43.5524 55 -41.3863
56 -41.3290 57 -41.4806 58 -41.8212 59 -41.8521 60 -41.8018
61 -44.8287 62 -44.7415 63 -39.9184 64 -39.8369 65 -39.8467
66 -39.8292 67 -39.7427 68 -39.8007 69 -42.9020 70 -42.9082
71 -43.0381 72 -43.0531
E-fermi : -5.1841 XC(G=0): -1.0349 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0671 2.00000
2 -25.0077 2.00000
3 -24.5179 2.00000
4 -24.4504 2.00000
5 -24.1640 2.00000
6 -24.0620 2.00000
7 -23.6551 2.00000
8 -23.5295 2.00000
9 -20.5176 2.00000
10 -20.5132 2.00000
11 -20.3257 2.00000
12 -20.3220 2.00000
13 -19.5516 2.00000
14 -19.5411 2.00000
15 -17.3022 2.00000
16 -17.2285 2.00000
17 -16.8127 2.00000
18 -16.7002 2.00000
19 -16.4085 2.00000
20 -16.2756 2.00000
21 -13.7175 2.00000
22 -13.5932 2.00000
23 -13.3742 2.00000
24 -13.2309 2.00000
25 -12.8100 2.00000
26 -12.7635 2.00000
27 -12.5669 2.00000
28 -12.5118 2.00000
29 -12.2693 2.00000
30 -12.1378 2.00000
31 -11.7074 2.00000
32 -11.6252 2.00000
33 -11.4449 2.00000
34 -11.3536 2.00000
35 -11.3052 2.00000
36 -11.3030 2.00000
37 -10.5639 2.00000
38 -10.5172 2.00000
39 -10.2492 2.00000
40 -10.1755 2.00000
41 -10.0155 2.00000
42 -9.9239 2.00000
43 -9.8577 2.00000
44 -9.7845 2.00000
45 -9.6603 2.00000
46 -9.6385 2.00000
47 -9.5531 2.00000
48 -9.5047 2.00000
49 -9.4531 2.00000
50 -9.3885 2.00000
51 -9.2802 2.00000
52 -9.1881 2.00000
53 -9.1585 2.00000
54 -9.1003 2.00000
55 -9.0806 2.00000
56 -8.9444 2.00000
57 -8.8076 2.00000
58 -8.7183 2.00000
59 -8.6429 2.00000
60 -8.6347 2.00000
61 -8.4763 2.00000
62 -8.4451 2.00000
63 -8.2261 2.00000
64 -8.1867 2.00000
65 -8.1070 2.00000
66 -8.0727 2.00000
67 -7.9286 2.00000
68 -7.9268 2.00000
69 -7.8646 2.00000
70 -7.7910 2.00000
71 -7.5340 2.00000
72 -7.4675 2.00000
73 -7.4350 2.00000
74 -7.3513 2.00000
75 -7.1984 2.00000
76 -7.1105 2.00000
77 -7.0702 2.00000
78 -7.0387 2.00000
79 -6.8803 2.00000
80 -6.8540 2.00000
81 -6.7738 2.00000
82 -6.7320 2.00000
83 -6.7125 2.00000
84 -6.5656 2.00000
85 -6.0994 2.00000
86 -6.0492 2.00000
87 -5.9532 2.00000
88 -5.8946 2.00001
89 -5.3930 2.05829
90 -5.3877 2.05375
91 -5.3448 1.98187
92 -5.3203 1.90609
93 -0.8346 -0.00000
94 -0.7646 -0.00000
95 -0.3730 -0.00000
96 -0.3241 -0.00000
97 -0.2008 -0.00000
98 -0.1086 -0.00000
99 -0.0522 -0.00000
100 -0.0274 -0.00000
101 0.1460 0.00000
102 0.2458 0.00000
103 0.2859 0.00000
104 0.3406 0.00000
105 0.3805 0.00000
106 0.4064 0.00000
107 0.5195 0.00000
108 0.5284 0.00000
109 0.5527 0.00000
110 0.6086 0.00000
111 0.6439 0.00000
112 0.6639 0.00000
113 0.6758 0.00000
114 0.7024 0.00000
115 0.7501 0.00000
116 0.7717 0.00000
117 0.8031 0.00000
118 0.8189 0.00000
119 0.8349 0.00000
120 0.8514 0.00000
121 0.9066 0.00000
122 0.9213 0.00000
123 0.9266 0.00000
124 1.0467 0.00000
125 1.0545 0.00000
126 1.0828 0.00000
127 1.0965 0.00000
128 1.1152 0.00000
129 1.1581 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.102 0.203 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.48836 3841.03292 5329.77244 625.96785 -454.73340 1361.99025
Hartree 7007.71369 5973.20936 7570.44861 526.95049 -382.13292 1314.62685
E(xc) -723.83027 -724.09612 -723.89974 0.27899 -0.29655 -0.07816
Local -14022.84828-11803.29354-14867.39831 -1145.03147 815.16559 -2678.53024
n-local -65.31218 -62.97207 -64.65183 -0.06334 -0.31216 -1.37242
augment 10.96453 10.20518 10.07337 -0.35831 1.46617 -0.05086
Kinetic 2746.10674 2742.13767 2721.77052 -7.55060 20.77787 3.47196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9546717 -11.0138506 -11.1221964 0.1936105 -0.0653937 0.0573859
in kB -1.9501474 -1.9606824 -1.9799701 0.0344665 -0.0116414 0.0102158
external PRESSURE = -1.9636000 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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0.552E+02 0.183E+03 0.276E+02 -.549E+02 -.179E+03 -.274E+02 -.315E+00 -.303E+01 -.264E+00 0.107E-04 -.684E-04 -.150E-04
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0.775E+02 -.575E+02 -.912E+02 -.746E+02 0.568E+02 0.900E+02 -.283E+01 0.611E+00 0.128E+01 0.693E-04 0.486E-04 0.941E-04
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0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.675E+01 -.225E+01 0.112E+01 0.138E-03 -.546E-04 0.520E-04
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-.362E+02 -.627E+02 0.745E+02 0.392E+02 0.695E+02 -.773E+02 -.299E+01 -.688E+01 0.288E+01 -.801E-04 -.235E-03 0.404E-04
0.145E+02 -.407E+01 -.813E+02 -.145E+02 0.308E+01 0.865E+02 0.376E-01 0.100E+01 -.528E+01 -.807E-05 0.204E-04 -.183E-04
0.415E+02 0.248E+02 0.516E+01 -.448E+02 -.285E+02 -.749E+01 0.325E+01 0.366E+01 0.234E+01 0.930E-04 0.381E-04 0.768E-04
0.403E+02 -.653E+02 -.103E+02 -.425E+02 0.701E+02 0.953E+01 0.213E+01 -.482E+01 0.782E+00 0.454E-04 -.455E-04 0.448E-04
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.135E-05 0.132E-04 0.396E-06
0.424E+01 -.354E+02 -.735E+02 -.401E+01 0.359E+02 0.788E+02 -.229E+00 -.558E+00 -.532E+01 0.397E-05 -.573E-05 0.911E-04
0.620E+02 -.147E+02 -.419E+00 -.668E+02 0.124E+02 -.685E+00 0.474E+01 0.232E+01 0.111E+01 -.317E-04 -.292E-04 0.802E-05
-.354E+02 -.889E+02 0.867E+02 0.374E+02 0.952E+02 -.918E+02 -.204E+01 -.628E+01 0.505E+01 -.274E-04 -.137E-03 0.366E-04
-.371E+02 -.903E+02 -.711E+02 0.375E+02 0.963E+02 0.767E+02 -.336E+00 -.605E+01 -.568E+01 -.173E-04 0.440E-04 0.886E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.727E+00 0.158E+00 0.298E+01 0.446E-05 -.504E-04 -.514E-06
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.674E-05 -.670E-04 -.301E-04
0.374E+02 0.436E+02 -.229E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.983E+00 0.418E-04 -.593E-05 0.210E-05
0.705E+01 0.131E+01 0.522E+02 -.759E+01 0.470E+00 -.547E+02 0.539E+00 -.179E+01 0.249E+01 0.442E-04 -.345E-04 0.257E-04
0.374E+02 -.279E+01 -.277E+02 -.398E+02 0.481E+01 0.279E+02 0.232E+01 -.202E+01 -.202E+00 0.257E-04 -.317E-04 0.893E-06
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.398E+00 0.335E-04 0.117E-04 -.464E-04
-.282E+02 -.579E+02 -.550E+02 0.295E+02 0.647E+02 0.567E+02 -.132E+01 -.685E+01 -.167E+01 -.103E-04 -.528E-04 -.202E-04
-.756E+02 0.572E+02 -.448E+02 0.812E+02 -.613E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 -.285E-04 0.103E-04 -.538E-04
-.702E+02 0.116E+02 0.648E+02 0.754E+02 -.101E+02 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.493E-04 0.227E-04 0.735E-04
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.249E-04 0.101E-03 -.243E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.320E+02 -.156E-12 0.284E-13 -.270E-12 -.395E+02 0.587E+02 0.320E+02 -.276E-04 -.410E-02 -.714E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23017 10.56470 4.71032 0.006453 -0.002479 0.002865
7.78914 7.96155 3.97787 -0.008712 -0.002053 0.002584
3.88319 9.14031 3.22923 -0.002778 0.003381 -0.002823
19.57567 12.75184 7.47986 0.009960 0.003027 -0.003251
16.68038 11.59837 7.49953 0.014279 -0.020341 0.033752
18.07753 15.49369 7.47786 0.003448 0.006702 -0.000752
7.84820 9.82517 4.08359 -0.005875 -0.007179 -0.008307
4.82960 10.73451 3.49534 0.001045 -0.002568 -0.001385
10.59274 10.80913 5.22474 -0.015636 0.002712 -0.003049
13.26581 9.51859 5.23409 0.002457 0.004006 -0.008403
11.02303 8.46704 7.09022 -0.003508 -0.010748 0.006112
18.39168 11.47536 6.76118 0.016705 -0.004311 0.010502
19.50496 14.48451 6.80689 0.008299 0.009425 0.002501
19.29981 8.42285 6.70690 0.017289 0.002294 0.023305
17.35380 6.39359 5.65078 -0.018261 0.040373 0.019964
17.19853 7.31231 8.57363 0.045029 0.006933 0.095256
8.22582 10.48697 2.61641 -0.005986 -0.009760 -0.011951
9.04810 10.23030 5.14706 0.009950 0.002742 0.001100
5.56506 11.25084 2.08126 -0.000538 0.001007 -0.001512
3.76965 11.95755 3.89954 0.000074 -0.001988 0.006377
18.32073 11.64101 5.11605 -0.016920 -0.005522 0.011426
18.98299 9.98043 7.12550 0.003770 0.016460 -0.005964
19.37730 14.26935 5.14969 0.012945 -0.003734 -0.003527
20.93345 15.31201 7.04208 -0.001792 -0.001011 -0.003109
11.63445 9.55090 5.84872 -0.001667 -0.002937 0.004803
10.14901 9.22275 8.37151 0.005723 0.001740 0.005037
13.92310 11.11357 5.32544 -0.030856 -0.010339 -0.026507
17.94044 7.37910 6.98028 -0.003477 -0.019829 -0.067142
18.25636 7.68775 9.88013 -0.016878 0.005137 -0.022349
18.40377 5.14084 5.09117 0.002482 -0.018378 -0.000824
5.88208 9.99244 5.58761 -0.000515 0.002469 -0.003131
6.46562 11.58132 5.07290 0.001255 0.001999 -0.004014
7.46021 10.88943 2.15478 0.003160 -0.001750 -0.000563
7.63456 7.50178 4.96537 -0.003905 -0.006261 0.004456
8.74061 7.58096 3.57645 0.001635 -0.003379 0.000160
6.98598 7.61932 3.30741 -0.000673 0.003466 0.001829
3.08771 9.26422 2.47838 0.000722 0.002630 -0.000175
3.41709 8.78540 4.16201 -0.002562 0.003178 -0.001031
4.55546 8.34429 2.87502 -0.002199 -0.003226 -0.001071
5.00980 11.71297 1.43346 -0.001313 0.001108 0.001146
2.91785 11.71033 4.29033 0.005182 -0.002642 -0.000943
11.08374 11.20861 3.87646 0.004802 0.004614 0.000850
10.55805 11.98605 6.14002 0.000204 0.003750 0.006225
13.98782 8.47215 6.02414 -0.000395 -0.001139 -0.004483
13.33062 9.17265 3.78340 -0.006194 -0.013092 -0.014636
10.07863 7.48360 6.48635 0.003207 0.002526 -0.001951
12.20700 7.78172 7.67972 -0.000729 0.000763 -0.003859
9.20068 9.55265 8.20746 -0.008245 -0.000736 -0.004534
10.62910 9.83095 9.03148 -0.005748 -0.001764 -0.004676
14.61235 11.41257 4.63909 0.008515 -0.005307 -0.020698
14.09809 11.55739 6.22355 -0.028541 0.009110 0.004426
19.45167 12.78251 8.57601 0.001897 0.000017 0.000041
20.59761 12.37638 7.29294 0.005646 0.007485 -0.000637
18.69150 12.48757 4.78896 0.002447 0.007668 -0.005178
16.68334 11.39933 8.58172 0.009902 0.011936 0.004392
16.02107 10.85779 7.02219 0.029798 -0.008966 0.017247
16.24593 12.59649 7.33498 -0.000435 0.010974 0.004276
18.05455 16.50232 7.03679 0.000862 -0.002314 0.001303
18.13887 15.60428 8.57203 0.001028 0.002024 -0.001763
17.11543 15.01070 7.24990 -0.002579 0.000595 0.001385
19.61661 15.01753 4.58019 0.002480 0.000703 -0.001750
20.94363 16.01286 7.71122 -0.000523 0.006011 0.004000
19.64630 8.32153 5.25583 -0.003457 0.000892 0.000195
20.47580 8.01519 7.52906 -0.001734 0.002902 -0.002922
16.10006 5.75478 6.14404 0.002726 0.003481 -0.000083
17.10827 7.25182 4.45734 0.001226 -0.002864 0.007801
16.08419 8.30024 8.66994 -0.015565 0.002052 0.000506
16.68429 5.92375 8.75215 -0.001759 -0.008082 -0.004464
18.45365 8.66031 10.10468 -0.007331 -0.027135 -0.010525
19.06744 7.10566 10.07744 -0.016663 0.014585 -0.005512
19.14229 5.36202 4.42772 0.002671 0.003605 -0.012006
18.69028 4.38529 5.70970 -0.005327 -0.004650 -0.004367
-----------------------------------------------------------------------------------
total drift: 0.020945 -0.040534 0.013696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4993524080 eV
energy without entropy= -383.5492506250 energy(sigma->0) = -383.51598515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
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 0.164
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 721.393
User time (sec): 653.501
System time (sec): 67.893
Elapsed time (sec): 724.640
Maximum memory used (kb): 1305048.
Average memory used (kb): N/A
Minor page faults: 377743
Major page faults: 0
Voluntary context switches: 12355