iterations/neb0_image03_iter11_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:37
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 1.66 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 0.571- 68 1.49 67 1.49 29 1.73 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 1.66
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 16 1.76 15 1.76
29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 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 0.221- 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)
0.207670310 0.528238380 0.314022430
0.259637640 0.398084180 0.265194280
0.129439360 0.457014940 0.215283600
0.652520100 0.637587530 0.498652950
0.556027410 0.579922180 0.500011050
0.602586300 0.774687680 0.498524540
0.261604340 0.491259830 0.272257300
0.160990800 0.536721900 0.233011160
0.353101230 0.540469640 0.348335230
0.442179660 0.475916980 0.348909480
0.367437820 0.423353500 0.472679650
0.613059440 0.573777520 0.450744540
0.650171100 0.724231080 0.453793710
0.643315380 0.421140840 0.447114780
0.578463640 0.319645220 0.376701290
0.573257010 0.365603650 0.571470280
0.274184670 0.524325410 0.174428290
0.301611460 0.511511750 0.343124140
0.185508700 0.562542550 0.138751390
0.125662170 0.597869590 0.259985560
0.610677130 0.582054800 0.341058330
0.632776290 0.499026640 0.475041210
0.645923170 0.713461410 0.343302180
0.697773950 0.765606150 0.469472600
0.387820590 0.477549460 0.389918680
0.338298960 0.461126910 0.558099730
0.464080100 0.555661290 0.354995460
0.598018560 0.368974530 0.465425220
0.608567340 0.384394370 0.658709630
0.613445470 0.257055620 0.339399970
0.196073470 0.499620830 0.372499720
0.215528100 0.579066160 0.338186400
0.248677870 0.544474970 0.143642740
0.254486820 0.375082770 0.331015260
0.291351910 0.379039750 0.238442800
0.232867770 0.380966420 0.220503900
0.102925020 0.463217140 0.165225430
0.113902000 0.439272060 0.277472610
0.151849730 0.417213340 0.191671630
0.166993680 0.585646870 0.095576140
0.097264220 0.585512930 0.286028220
0.369456960 0.560430100 0.258458370
0.351936880 0.599293400 0.409327540
0.466261070 0.423614730 0.401601450
0.444355330 0.458628140 0.252238510
0.335958810 0.374181800 0.432425120
0.406903200 0.389081980 0.511979370
0.306690720 0.477633920 0.547168280
0.354299740 0.491552320 0.602099510
0.487075790 0.570626550 0.309305200
0.469920260 0.577870240 0.414835890
0.648389840 0.639126320 0.571730510
0.686585250 0.618831620 0.486192250
0.623047450 0.624378860 0.319257490
0.556109390 0.569976790 0.572145890
0.534072350 0.542883490 0.468174400
0.541534360 0.629817850 0.489005530
0.601814590 0.825117390 0.469111520
0.604625050 0.780217330 0.571472380
0.570512100 0.750540890 0.483326580
0.653887230 0.750881530 0.305331350
0.698118500 0.800641620 0.514070670
0.654875070 0.416080740 0.350387870
0.682530270 0.400761920 0.501948230
0.536666860 0.287747900 0.409596810
0.570271040 0.362594590 0.297150720
0.536137890 0.415007290 0.578010970
0.556146370 0.296180110 0.583484090
0.615117950 0.433018670 0.673641090
0.635579260 0.355288480 0.671835730
0.638066900 0.268102660 0.295176220
0.623000700 0.219264950 0.380635090
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)
0.20767031 0.52823838 0.31402243
0.25963764 0.39808418 0.26519428
0.12943936 0.45701494 0.21528360
0.65252010 0.63758753 0.49865295
0.55602741 0.57992218 0.50001105
0.60258630 0.77468768 0.49852454
0.26160434 0.49125983 0.27225730
0.16099080 0.53672190 0.23301116
0.35310123 0.54046964 0.34833523
0.44217966 0.47591698 0.34890948
0.36743782 0.42335350 0.47267965
0.61305944 0.57377752 0.45074454
0.65017110 0.72423108 0.45379371
0.64331538 0.42114084 0.44711478
0.57846364 0.31964522 0.37670129
0.57325701 0.36560365 0.57147028
0.27418467 0.52432541 0.17442829
0.30161146 0.51151175 0.34312414
0.18550870 0.56254255 0.13875139
0.12566217 0.59786959 0.25998556
0.61067713 0.58205480 0.34105833
0.63277629 0.49902664 0.47504121
0.64592317 0.71346141 0.34330218
0.69777395 0.76560615 0.46947260
0.38782059 0.47754946 0.38991868
0.33829896 0.46112691 0.55809973
0.46408010 0.55566129 0.35499546
0.59801856 0.36897453 0.46542522
0.60856734 0.38439437 0.65870963
0.61344547 0.25705562 0.33939997
0.19607347 0.49962083 0.37249972
0.21552810 0.57906616 0.33818640
0.24867787 0.54447497 0.14364274
0.25448682 0.37508277 0.33101526
0.29135191 0.37903975 0.23844280
0.23286777 0.38096642 0.22050390
0.10292502 0.46321714 0.16522543
0.11390200 0.43927206 0.27747261
0.15184973 0.41721334 0.19167163
0.16699368 0.58564687 0.09557614
0.09726422 0.58551293 0.28602822
0.36945696 0.56043010 0.25845837
0.35193688 0.59929340 0.40932754
0.46626107 0.42361473 0.40160145
0.44435533 0.45862814 0.25223851
0.33595881 0.37418180 0.43242512
0.40690320 0.38908198 0.51197937
0.30669072 0.47763392 0.54716828
0.35429974 0.49155232 0.60209951
0.48707579 0.57062655 0.30930520
0.46992026 0.57787024 0.41483589
0.64838984 0.63912632 0.57173051
0.68658525 0.61883162 0.48619225
0.62304745 0.62437886 0.31925749
0.55610939 0.56997679 0.57214589
0.53407235 0.54288349 0.46817440
0.54153436 0.62981785 0.48900553
0.60181459 0.82511739 0.46911152
0.60462505 0.78021733 0.57147238
0.57051210 0.75054089 0.48332658
0.65388723 0.75088153 0.30533135
0.69811850 0.80064162 0.51407067
0.65487507 0.41608074 0.35038787
0.68253027 0.40076192 0.50194823
0.53666686 0.28774790 0.40959681
0.57027104 0.36259459 0.29715072
0.53613789 0.41500729 0.57801097
0.55614637 0.29618011 0.58348409
0.61511795 0.43301867 0.67364109
0.63557926 0.35528848 0.67183573
0.63806690 0.26810266 0.29517622
0.62300070 0.21926495 0.38063509
position of ions in cartesian coordinates (Angst):
6.23010930 10.56476760 4.71033645
7.78912920 7.96168360 3.97791420
3.88318080 9.14029880 3.22925400
19.57560300 12.75175060 7.47979425
16.68082230 11.59844360 7.50016575
18.07758900 15.49375360 7.47786810
7.84813020 9.82519660 4.08385950
4.82972400 10.73443800 3.49516740
10.59303690 10.80939280 5.22502845
13.26538980 9.51833960 5.23364220
11.02313460 8.46707000 7.09019475
18.39178320 11.47555040 6.76116810
19.50513300 14.48462160 6.80690565
19.29946140 8.42281680 6.70672170
17.35390920 6.39290440 5.65051935
17.19771030 7.31207300 8.57205420
8.22554010 10.48650820 2.61642435
9.04834380 10.23023500 5.14686210
5.56526100 11.25085100 2.08127085
3.76986510 11.95739180 3.89978340
18.32031390 11.64109600 5.11587495
18.98328870 9.98053280 7.12561815
19.37769510 14.26922820 5.14953270
20.93321850 15.31212300 7.04208900
11.63461770 9.55098920 5.84878020
10.14896880 9.22253820 8.37149595
13.92240300 11.11322580 5.32493190
17.94055680 7.37949060 6.98137830
18.25702020 7.68788740 9.88064445
18.40336410 5.14111240 5.09099955
5.88220410 9.99241660 5.58749580
6.46584300 11.58132320 5.07279600
7.46033610 10.88949940 2.15464110
7.63460460 7.50165540 4.96522890
8.74055730 7.58079500 3.57664200
6.98603310 7.61932840 3.30755850
3.08775060 9.26434280 2.47838145
3.41706000 8.78544120 4.16208915
4.55549190 8.34426680 2.87507445
5.00981040 11.71293740 1.43364210
2.91792660 11.71025860 4.29042330
11.08370880 11.20860200 3.87687555
10.55810640 11.98586800 6.13991310
13.98783210 8.47229460 6.02402175
13.33065990 9.17256280 3.78357765
10.07876430 7.48363600 6.48637680
12.20709600 7.78163960 7.67969055
9.20072160 9.55267840 8.20752420
10.62899220 9.83104640 9.03149265
14.61227370 11.41253100 4.63957800
14.09760780 11.55740480 6.22253835
19.45169520 12.78252640 8.57595765
20.59755750 12.37663240 7.29288375
18.69142350 12.48757720 4.78886235
16.68328170 11.39953580 8.58218835
16.02217050 10.85766980 7.02261600
16.24603080 12.59635700 7.33508295
18.05443770 16.50234780 7.03667280
18.13875150 15.60434660 8.57208570
17.11536300 15.01081780 7.24989870
19.61661690 15.01763060 4.57997025
20.94355500 16.01283240 7.71106005
19.64625210 8.32161480 5.25581805
20.47590810 8.01523840 7.52922345
16.10000580 5.75495800 6.14395215
17.10813120 7.25189180 4.45726080
16.08413670 8.30014580 8.67016455
16.68439110 5.92360220 8.75226135
18.45353850 8.66037340 10.10461635
19.06737780 7.10576960 10.07753595
19.14200700 5.36205320 4.42764330
18.69002100 4.38529900 5.70952635
--------------------------------------------------------------------------------------------------------
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 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448882E+04 (-0.4419545E+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 = 14194.52035252
-Hartree energ DENC = -19712.67559237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85381571
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00215395
eigenvalues EBANDS = -1102.66858841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.88209359 eV
energy without entropy = 1448.87993964 energy(sigma->0) = 1448.88137561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224136E+04 (-0.1148331E+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 = 14194.52035252
-Hartree energ DENC = -19712.67559237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85381571
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03631982
eigenvalues EBANDS = -2326.83877024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.74607763 eV
energy without entropy = 224.70975781 energy(sigma->0) = 224.73397103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872194E+03 (-0.5836096E+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 = 14194.52035252
-Hartree energ DENC = -19712.67559237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85381571
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02651174
eigenvalues EBANDS = -2914.04833550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.47329571 eV
energy without entropy = -362.49980745 energy(sigma->0) = -362.48213295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7091816E+02 (-0.7068764E+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 = 14194.52035252
-Hartree energ DENC = -19712.67559237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85381571
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935881
eigenvalues EBANDS = -2984.97934049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39145363 eV
energy without entropy = -433.43081244 energy(sigma->0) = -433.40457323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590460E+01 (-0.1587745E+01)
number of electron 183.9999990 magnetization
augmentation part 8.2858199 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -19712.67559237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85381571
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03957267
eigenvalues EBANDS = -2986.57001441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98191368 eV
energy without entropy = -435.02148636 energy(sigma->0) = -434.99510458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593378E+02 (-0.1479370E+02)
number of electron 183.9999995 magnetization
augmentation part 6.3928941 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= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20141.25755383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15302715
PAW double counting = 10122.33360899 -9976.84170730
entropy T*S EENTRO = 0.05142175
eigenvalues EBANDS = -2532.24899010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04813522 eV
energy without entropy = -389.09955697 energy(sigma->0) = -389.06527580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448253E+01 (-0.1353408E+01)
number of electron 183.9999995 magnetization
augmentation part 6.0999626 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20284.27651536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36455513
PAW double counting = 15018.20279895 -14873.43340549
entropy T*S EENTRO = 0.03295652
eigenvalues EBANDS = -2393.25233039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59988253 eV
energy without entropy = -385.63283905 energy(sigma->0) = -385.61086804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477884E+01 (-0.1925430E+00)
number of electron 183.9999994 magnetization
augmentation part 6.1949058 magnetization
Broyden mixing:
rms(total) = 0.42830E+00 rms(broyden)= 0.42824E+00
rms(prec ) = 0.44746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2629 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20357.20319673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33712104
PAW double counting = 17236.35274723 -17091.79243152
entropy T*S EENTRO = 0.05163527
eigenvalues EBANDS = -2322.62993171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12199831 eV
energy without entropy = -384.17363358 energy(sigma->0) = -384.13921006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5379086E+00 (-0.6675010E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1678723 magnetization
Broyden mixing:
rms(total) = 0.10690E+00 rms(broyden)= 0.10676E+00
rms(prec ) = 0.12703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
2.3239 1.0486 1.0486 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20439.97704912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48658828
PAW double counting = 18905.72378696 -18761.46627695
entropy T*S EENTRO = 0.02862208
eigenvalues EBANDS = -2243.14181905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58408968 eV
energy without entropy = -383.61271175 energy(sigma->0) = -383.59363037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7873731E-01 (-0.1165616E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1586195 magnetization
Broyden mixing:
rms(total) = 0.94139E-01 rms(broyden)= 0.94064E-01
rms(prec ) = 0.11198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.2993 1.1526 0.9668 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20459.55527264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05583810
PAW double counting = 19005.13295571 -18860.85420404
entropy T*S EENTRO = 0.05515960
eigenvalues EBANDS = -2224.10188721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50535236 eV
energy without entropy = -383.56051196 energy(sigma->0) = -383.52373889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8860094E-02 (-0.1701828E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1539377 magnetization
Broyden mixing:
rms(total) = 0.10693E+00 rms(broyden)= 0.10666E+00
rms(prec ) = 0.12371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.1731 1.6363 1.0674 1.0674 0.5380 0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20468.61969328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20503164
PAW double counting = 18995.09293931 -18850.77569588
entropy T*S EENTRO = 0.05192007
eigenvalues EBANDS = -2215.21305224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49649227 eV
energy without entropy = -383.54841234 energy(sigma->0) = -383.51379896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2306101E-01 (-0.1009649E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1575043 magnetization
Broyden mixing:
rms(total) = 0.10630E+00 rms(broyden)= 0.10599E+00
rms(prec ) = 0.12020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.1335 1.7910 1.0637 1.0637 0.6113 0.6113 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20482.46166273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41619572
PAW double counting = 18971.72743217 -18827.35646158
entropy T*S EENTRO = 0.05533408
eigenvalues EBANDS = -2201.61632703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47343125 eV
energy without entropy = -383.52876534 energy(sigma->0) = -383.49187595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1851285E-01 (-0.1616350E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1550495 magnetization
Broyden mixing:
rms(total) = 0.39492E-01 rms(broyden)= 0.39248E-01
rms(prec ) = 0.53719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.3079 2.3079 1.1039 1.1039 0.8299 0.5754 0.5754 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20487.22060304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50955221
PAW double counting = 18973.71216066 -18829.33248806
entropy T*S EENTRO = 0.04912136
eigenvalues EBANDS = -2196.93471966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45491840 eV
energy without entropy = -383.50403976 energy(sigma->0) = -383.47129219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8759715E-02 (-0.3129673E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1534531 magnetization
Broyden mixing:
rms(total) = 0.34682E-01 rms(broyden)= 0.34587E-01
rms(prec ) = 0.45054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.6251 2.6251 1.0903 1.0903 0.9733 0.6253 0.5509 0.5509 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20504.72035130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79425679
PAW double counting = 18959.12489171 -18814.70243197
entropy T*S EENTRO = 0.05049317
eigenvalues EBANDS = -2179.75507520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44615869 eV
energy without entropy = -383.49665186 energy(sigma->0) = -383.46298974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3691042E-02 (-0.1221674E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1501544 magnetization
Broyden mixing:
rms(total) = 0.23425E-01 rms(broyden)= 0.23352E-01
rms(prec ) = 0.31315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
3.0023 2.5525 1.1412 1.1412 1.0436 0.7678 0.7678 0.5210 0.5210 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20518.39977674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01258358
PAW double counting = 18952.76558597 -18808.32290564
entropy T*S EENTRO = 0.04993754
eigenvalues EBANDS = -2166.30995047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44246765 eV
energy without entropy = -383.49240519 energy(sigma->0) = -383.45911349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6999911E-02 (-0.2852341E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1494323 magnetization
Broyden mixing:
rms(total) = 0.38041E-01 rms(broyden)= 0.37943E-01
rms(prec ) = 0.44884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
3.1760 2.5221 1.1414 1.1414 1.0559 0.8195 0.8195 0.5371 0.5371 0.4475
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20526.37250966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08923653
PAW double counting = 18937.69773553 -18793.24376691
entropy T*S EENTRO = 0.04928476
eigenvalues EBANDS = -2158.43150592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44946756 eV
energy without entropy = -383.49875232 energy(sigma->0) = -383.46589581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3700179E-02 (-0.6136657E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1495901 magnetization
Broyden mixing:
rms(total) = 0.20435E-01 rms(broyden)= 0.20401E-01
rms(prec ) = 0.25077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
3.6249 2.4976 1.5138 1.1306 1.1306 0.9257 0.5774 0.5774 0.6842 0.6259
0.6259 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20531.50468343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13584534
PAW double counting = 18929.95833842 -18785.50202933
entropy T*S EENTRO = 0.04993894
eigenvalues EBANDS = -2153.35263580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45316774 eV
energy without entropy = -383.50310668 energy(sigma->0) = -383.46981405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1179283E-01 (-0.6180723E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1480579 magnetization
Broyden mixing:
rms(total) = 0.19436E-01 rms(broyden)= 0.19298E-01
rms(prec ) = 0.22504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
4.6180 2.4210 2.4210 1.1746 1.0470 1.0470 0.8382 0.8382 0.5533 0.5533
0.5307 0.5307 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20540.82924170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20766756
PAW double counting = 18916.66808310 -18772.20910385
entropy T*S EENTRO = 0.05029805
eigenvalues EBANDS = -2144.11472185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46496056 eV
energy without entropy = -383.51525862 energy(sigma->0) = -383.48172658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8488547E-02 (-0.2535109E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1483659 magnetization
Broyden mixing:
rms(total) = 0.12286E-01 rms(broyden)= 0.12283E-01
rms(prec ) = 0.14049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
5.2745 2.5442 2.5442 1.1829 1.0094 1.0094 1.0472 1.0472 0.6847 0.5622
0.5622 0.5684 0.5684 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20546.78766608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23694780
PAW double counting = 18910.93201838 -18766.47081019
entropy T*S EENTRO = 0.05015857
eigenvalues EBANDS = -2138.19615571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47344911 eV
energy without entropy = -383.52360768 energy(sigma->0) = -383.49016863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8303422E-02 (-0.9390745E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1487123 magnetization
Broyden mixing:
rms(total) = 0.79590E-02 rms(broyden)= 0.79478E-02
rms(prec ) = 0.90017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
5.8142 2.6285 2.6285 1.3854 1.3854 1.1164 0.9500 0.9500 0.7814 0.7814
0.5620 0.5620 0.5587 0.5587 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20549.02929719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23436170
PAW double counting = 18914.05531992 -18769.59317557
entropy T*S EENTRO = 0.04967469
eigenvalues EBANDS = -2135.96069419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48175253 eV
energy without entropy = -383.53142722 energy(sigma->0) = -383.49831076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6735311E-02 (-0.4611170E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1484157 magnetization
Broyden mixing:
rms(total) = 0.26625E-02 rms(broyden)= 0.26156E-02
rms(prec ) = 0.33692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
6.5567 2.9484 2.2993 1.8306 1.2643 1.2643 1.0483 1.0483 0.8108 0.8108
0.7898 0.5622 0.5622 0.5583 0.5583 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20550.20495709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22873909
PAW double counting = 18921.43941065 -18776.97650535
entropy T*S EENTRO = 0.04981873
eigenvalues EBANDS = -2134.78705198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48848784 eV
energy without entropy = -383.53830657 energy(sigma->0) = -383.50509409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3528792E-02 (-0.1667480E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1485062 magnetization
Broyden mixing:
rms(total) = 0.25744E-02 rms(broyden)= 0.25691E-02
rms(prec ) = 0.30502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
6.7466 3.0758 2.3420 1.5648 1.5648 1.4180 1.0918 1.0918 0.8034 0.8034
0.8013 0.8013 0.5619 0.5619 0.5571 0.5571 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20550.81908980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22068270
PAW double counting = 18921.34615622 -18776.88171934
entropy T*S EENTRO = 0.04975950
eigenvalues EBANDS = -2134.16986403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49201664 eV
energy without entropy = -383.54177613 energy(sigma->0) = -383.50860313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2519737E-02 (-0.9485036E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1483612 magnetization
Broyden mixing:
rms(total) = 0.32438E-02 rms(broyden)= 0.32416E-02
rms(prec ) = 0.36472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
7.3933 3.7155 2.3516 2.3516 1.7172 1.1824 1.0837 1.0837 0.9305 0.8833
0.8833 0.8283 0.8283 0.5620 0.5620 0.5588 0.5588 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.07718731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21852772
PAW double counting = 18923.45028061 -18778.98626555
entropy T*S EENTRO = 0.04978230
eigenvalues EBANDS = -2133.91173225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49453637 eV
energy without entropy = -383.54431867 energy(sigma->0) = -383.51113047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2659159E-02 (-0.1592323E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1482362 magnetization
Broyden mixing:
rms(total) = 0.14427E-02 rms(broyden)= 0.14394E-02
rms(prec ) = 0.16319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
7.7076 4.3088 2.4341 2.4341 1.5907 1.5907 1.1076 1.0571 1.0571 0.8746
0.8746 0.8400 0.8101 0.8101 0.5620 0.5620 0.5583 0.5583 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.36760852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21359381
PAW double counting = 18925.04349144 -18780.57963549
entropy T*S EENTRO = 0.04976892
eigenvalues EBANDS = -2133.61886381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49719553 eV
energy without entropy = -383.54696445 energy(sigma->0) = -383.51378517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7855754E-03 (-0.4053096E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1481706 magnetization
Broyden mixing:
rms(total) = 0.92361E-03 rms(broyden)= 0.91698E-03
rms(prec ) = 0.10380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
7.9677 4.4393 2.5011 2.5011 1.7938 1.7938 1.1841 0.9921 0.9921 1.0574
1.0574 0.8125 0.8125 0.5620 0.5620 0.7335 0.7335 0.5584 0.5584 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.45666578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21260348
PAW double counting = 18924.92609533 -18780.46247638
entropy T*S EENTRO = 0.04976767
eigenvalues EBANDS = -2133.52936354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49798111 eV
energy without entropy = -383.54774878 energy(sigma->0) = -383.51457033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4027929E-03 (-0.1042409E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1482001 magnetization
Broyden mixing:
rms(total) = 0.84959E-03 rms(broyden)= 0.84794E-03
rms(prec ) = 0.97585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
8.1174 4.8127 2.5937 2.5937 1.7034 1.7034 1.2744 1.1108 1.1108 1.0515
1.0515 0.8428 0.8428 0.8228 0.7932 0.7932 0.5621 0.5621 0.2446 0.5584
0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.49566077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21199787
PAW double counting = 18923.76467241 -18779.30087799
entropy T*S EENTRO = 0.04971458
eigenvalues EBANDS = -2133.49028812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49838390 eV
energy without entropy = -383.54809848 energy(sigma->0) = -383.51495543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2541180E-03 (-0.1193846E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1482338 magnetization
Broyden mixing:
rms(total) = 0.54182E-03 rms(broyden)= 0.54014E-03
rms(prec ) = 0.60145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
8.3594 5.1696 2.6346 2.6346 1.9331 1.9331 1.2637 1.1760 1.1760 0.9476
0.9476 0.2446 0.5621 0.5621 0.5584 0.5584 0.8631 0.8631 0.9601 0.8247
0.8247 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.51527792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21181501
PAW double counting = 18923.35932841 -18778.89555012
entropy T*S EENTRO = 0.04973977
eigenvalues EBANDS = -2133.47075128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49863802 eV
energy without entropy = -383.54837779 energy(sigma->0) = -383.51521794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1326000E-03 (-0.4302098E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1482279 magnetization
Broyden mixing:
rms(total) = 0.30988E-03 rms(broyden)= 0.30923E-03
rms(prec ) = 0.34926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
8.4863 5.3418 2.8053 2.6130 2.0632 2.0632 1.3652 1.1221 1.1221 0.2446
0.5621 0.5621 1.1085 1.0298 1.0298 0.9021 0.9021 0.5583 0.5583 0.8178
0.8178 0.7864 0.7864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.53728330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21199526
PAW double counting = 18923.45397121 -18778.99023773
entropy T*S EENTRO = 0.04975102
eigenvalues EBANDS = -2133.44902519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49877062 eV
energy without entropy = -383.54852164 energy(sigma->0) = -383.51535429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7514269E-04 (-0.2266880E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1482248 magnetization
Broyden mixing:
rms(total) = 0.22486E-03 rms(broyden)= 0.22482E-03
rms(prec ) = 0.25811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
8.5183 5.7077 3.1816 2.5519 1.9790 1.8475 1.8475 1.2306 1.2306 1.1842
0.2446 0.9880 0.9880 0.5621 0.5621 0.5583 0.5583 0.9758 0.8798 0.8798
0.8760 0.8760 0.7998 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.54603884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21196770
PAW double counting = 18923.45190930 -18778.98820293
entropy T*S EENTRO = 0.04974876
eigenvalues EBANDS = -2133.44028787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49884576 eV
energy without entropy = -383.54859452 energy(sigma->0) = -383.51542868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5623804E-04 (-0.2473030E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1482241 magnetization
Broyden mixing:
rms(total) = 0.14582E-03 rms(broyden)= 0.14502E-03
rms(prec ) = 0.16699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
8.5829 6.0471 3.4242 2.4559 2.4559 2.1024 2.1024 1.2051 1.2051 0.2446
1.1179 1.1179 0.9546 0.9546 0.5621 0.5621 1.0448 0.5583 0.5583 0.8862
0.8862 0.8335 0.8335 0.7853 0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.55213912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21194346
PAW double counting = 18923.47005804 -18779.00635696
entropy T*S EENTRO = 0.04975011
eigenvalues EBANDS = -2133.43421565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49890200 eV
energy without entropy = -383.54865211 energy(sigma->0) = -383.51548537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2592869E-04 (-0.9345134E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1482199 magnetization
Broyden mixing:
rms(total) = 0.12437E-03 rms(broyden)= 0.12400E-03
rms(prec ) = 0.14265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
8.6759 6.1728 3.6136 2.4489 2.4489 2.0080 2.0080 1.3858 1.3858 0.2446
1.1810 1.1810 0.5621 0.5621 0.9552 0.9552 0.5583 0.5583 1.0766 0.9819
0.9819 0.8458 0.8458 0.8075 0.7772 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.55958267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21204897
PAW double counting = 18923.54915409 -18779.08546533
entropy T*S EENTRO = 0.04975920
eigenvalues EBANDS = -2133.42690030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49892793 eV
energy without entropy = -383.54868713 energy(sigma->0) = -383.51551433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1347844E-04 (-0.6655679E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1482211 magnetization
Broyden mixing:
rms(total) = 0.93860E-04 rms(broyden)= 0.93820E-04
rms(prec ) = 0.10511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
8.6964 6.3048 3.7740 2.3340 2.3340 2.0557 2.0557 2.0078 1.2235 1.2235
0.2446 1.1545 1.1057 1.1057 0.9643 0.9643 0.5621 0.5621 0.5583 0.5583
0.9285 0.9285 0.8421 0.8421 0.7877 0.7877 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.56292025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21199600
PAW double counting = 18923.49356276 -18779.02984497
entropy T*S EENTRO = 0.04975695
eigenvalues EBANDS = -2133.42355002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49894141 eV
energy without entropy = -383.54869836 energy(sigma->0) = -383.51552706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8700446E-05 (-0.3166167E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1482211 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.52035252
-Hartree energ DENC = -20551.56421281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21191385
PAW double counting = 18923.44559661 -18778.98186660
entropy T*S EENTRO = 0.04975111
eigenvalues EBANDS = -2133.42219038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49895011 eV
energy without entropy = -383.54870121 energy(sigma->0) = -383.51553381
--------------------------------------------------------------------------------------------------------
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 -57.5845 2 -57.4209 3 -57.9679 4 -57.6539 5 -57.5711
6 -58.0286 7 -93.0655 8 -93.5229 9 -93.0524 10 -92.7883
11 -92.7735 12 -93.1841 13 -93.5813 14 -93.1337 15 -92.8289
16 -92.7931 17 -79.3659 18 -79.7111 19 -80.4335 20 -80.2450
21 -79.5172 22 -79.8110 23 -80.5045 24 -80.3009 25 -71.9794
26 -72.2234 27 -72.2477 28 -71.9399 29 -72.1562 30 -72.3269
31 -41.7017 32 -41.6073 33 -43.4088 34 -41.2190 35 -41.1743
36 -41.2786 37 -41.7650 38 -41.7999 39 -41.7345 40 -44.7557
41 -44.6865 42 -39.7567 43 -39.7387 44 -39.7034 45 -39.7724
46 -39.7204 47 -39.8007 48 -42.9200 49 -42.9317 50 -42.9146
51 -42.9744 52 -41.7728 53 -41.6851 54 -43.5519 55 -41.3879
56 -41.3303 57 -41.4803 58 -41.8210 59 -41.8519 60 -41.8009
61 -44.8268 62 -44.7458 63 -39.9199 64 -39.8309 65 -39.8502
66 -39.8295 67 -39.7450 68 -39.8045 69 -42.9039 70 -42.9131
71 -43.0387 72 -43.0510
E-fermi : -5.1848 XC(G=0): -1.0342 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0672 2.00000
2 -25.0082 2.00000
3 -24.5197 2.00000
4 -24.4502 2.00000
5 -24.1625 2.00000
6 -24.0606 2.00000
7 -23.6537 2.00000
8 -23.5279 2.00000
9 -20.5183 2.00000
10 -20.5149 2.00000
11 -20.3243 2.00000
12 -20.3228 2.00000
13 -19.5540 2.00000
14 -19.5425 2.00000
15 -17.3021 2.00000
16 -17.2283 2.00000
17 -16.8130 2.00000
18 -16.6999 2.00000
19 -16.4089 2.00000
20 -16.2752 2.00000
21 -13.7171 2.00000
22 -13.5933 2.00000
23 -13.3739 2.00000
24 -13.2313 2.00000
25 -12.8116 2.00000
26 -12.7646 2.00000
27 -12.5680 2.00000
28 -12.5120 2.00000
29 -12.2701 2.00000
30 -12.1384 2.00000
31 -11.7066 2.00000
32 -11.6256 2.00000
33 -11.4445 2.00000
34 -11.3517 2.00000
35 -11.3063 2.00000
36 -11.3025 2.00000
37 -10.5629 2.00000
38 -10.5180 2.00000
39 -10.2492 2.00000
40 -10.1755 2.00000
41 -10.0153 2.00000
42 -9.9237 2.00000
43 -9.8577 2.00000
44 -9.7846 2.00000
45 -9.6606 2.00000
46 -9.6389 2.00000
47 -9.5527 2.00000
48 -9.5056 2.00000
49 -9.4537 2.00000
50 -9.3888 2.00000
51 -9.2803 2.00000
52 -9.1874 2.00000
53 -9.1575 2.00000
54 -9.0997 2.00000
55 -9.0801 2.00000
56 -8.9447 2.00000
57 -8.8074 2.00000
58 -8.7185 2.00000
59 -8.6428 2.00000
60 -8.6331 2.00000
61 -8.4770 2.00000
62 -8.4457 2.00000
63 -8.2261 2.00000
64 -8.1865 2.00000
65 -8.1073 2.00000
66 -8.0729 2.00000
67 -7.9291 2.00000
68 -7.9268 2.00000
69 -7.8640 2.00000
70 -7.7911 2.00000
71 -7.5370 2.00000
72 -7.4677 2.00000
73 -7.4364 2.00000
74 -7.3510 2.00000
75 -7.1991 2.00000
76 -7.1121 2.00000
77 -7.0711 2.00000
78 -7.0373 2.00000
79 -6.8798 2.00000
80 -6.8537 2.00000
81 -6.7737 2.00000
82 -6.7323 2.00000
83 -6.7123 2.00000
84 -6.5648 2.00000
85 -6.0995 2.00000
86 -6.0486 2.00000
87 -5.9527 2.00000
88 -5.8951 2.00001
89 -5.3935 2.05819
90 -5.3851 2.05056
91 -5.3466 1.98464
92 -5.3211 1.90660
93 -0.8345 -0.00000
94 -0.7642 -0.00000
95 -0.3728 -0.00000
96 -0.3238 -0.00000
97 -0.2005 -0.00000
98 -0.1083 -0.00000
99 -0.0516 -0.00000
100 -0.0271 -0.00000
101 0.1465 0.00000
102 0.2464 0.00000
103 0.2862 0.00000
104 0.3410 0.00000
105 0.3810 0.00000
106 0.4068 0.00000
107 0.5198 0.00000
108 0.5288 0.00000
109 0.5532 0.00000
110 0.6091 0.00000
111 0.6445 0.00000
112 0.6643 0.00000
113 0.6760 0.00000
114 0.7030 0.00000
115 0.7505 0.00000
116 0.7719 0.00000
117 0.8037 0.00000
118 0.8192 0.00000
119 0.8358 0.00000
120 0.8514 0.00000
121 0.9071 0.00000
122 0.9217 0.00000
123 0.9270 0.00000
124 1.0470 0.00000
125 1.0549 0.00000
126 1.0824 0.00000
127 1.0968 0.00000
128 1.1157 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 0.003
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 8.441 -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 8.441 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -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
0.032 -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 5023.52359 3841.22575 5329.75812 625.91972 -454.75883 1361.24639
Hartree 7007.73171 5973.17230 7570.67043 527.00832 -382.13914 1314.53140
E(xc) -723.83837 -724.10327 -723.90831 0.27958 -0.29594 -0.07421
Local -14022.89310-11803.40628-14867.64104 -1145.05791 815.19535 -2677.75795
n-local -65.32252 -62.98658 -64.66034 -0.08090 -0.32751 -1.47059
augment 10.96436 10.20442 10.07337 -0.35644 1.46650 -0.04489
Kinetic 2746.15781 2742.16463 2721.82388 -7.53217 20.79772 3.54329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9137776 -10.9662829 -11.1211486 0.1802011 -0.0618527 -0.0265558
in kB -1.9428675 -1.9522144 -1.9797836 0.0320793 -0.0110110 -0.0047275
external PRESSURE = -1.9582885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.964E+02 -.309E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.125E-03 -.364E-05 0.256E-04
0.552E+02 0.183E+03 0.276E+02 -.549E+02 -.179E+03 -.274E+02 -.315E+00 -.304E+01 -.262E+00 -.677E-04 -.116E-03 -.120E-03
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.251E+00 -.771E-04 0.282E-05 -.225E-05
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0.775E+02 -.575E+02 -.913E+02 -.746E+02 0.569E+02 0.900E+02 -.283E+01 0.608E+00 0.127E+01 0.164E-03 -.123E-03 0.517E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.222E+01 0.167E+01 0.125E+01 0.391E-04 -.760E-04 0.983E-04
0.817E+02 0.547E+02 -.155E+01 -.839E+02 -.565E+02 -.590E-01 0.217E+01 0.181E+01 0.159E+01 -.162E-03 -.577E-04 -.128E-03
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.234E+02 0.145E+00 0.286E+01 -.164E+01 -.131E-03 -.497E-05 0.465E-04
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0.554E+02 0.988E+02 0.872E+02 -.572E+02 -.993E+02 -.888E+02 0.180E+01 0.505E+00 0.171E+01 0.573E-03 -.199E-03 0.158E-03
0.777E+02 0.110E+03 -.101E+03 -.791E+02 -.110E+03 0.103E+03 0.146E+01 0.218E+00 -.167E+01 0.336E-03 -.661E-04 -.416E-03
-.889E+02 -.650E+02 0.261E+03 0.125E+03 0.623E+02 -.271E+03 -.360E+02 0.270E+01 0.104E+02 -.404E-04 -.496E-04 -.195E-03
0.718E+02 -.557E+02 -.103E+03 -.787E+02 0.529E+02 0.121E+03 0.687E+01 0.289E+01 -.176E+02 -.397E-03 0.132E-03 -.377E-03
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0.231E+03 -.228E+03 -.518E+02 -.215E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.855E+01 -.115E-03 -.519E-04 0.133E-03
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0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.311E+01 -.188E-04 0.193E-03 0.240E-03
0.440E+01 -.120E+03 0.664E+02 -.181E+02 0.120E+03 -.711E+02 0.137E+02 -.173E+00 0.468E+01 0.548E-03 0.180E-03 -.924E-04
-.360E+02 0.127E+03 0.203E+00 0.350E+02 -.128E+03 0.966E-01 0.102E+01 0.675E+00 -.418E+00 0.284E-03 -.386E-03 -.125E-03
-.650E+02 0.781E+02 -.210E+03 0.516E+02 -.834E+02 0.216E+03 0.133E+02 0.531E+01 -.595E+01 0.387E-04 -.986E-04 -.380E-03
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0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.466E-04 -.152E-06 0.267E-04
0.862E+01 -.737E+02 -.428E+02 -.749E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.318E-04 0.153E-04 0.184E-04
0.448E+02 -.464E+02 0.774E+02 -.510E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 -.231E-04 0.633E-05 -.464E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 -.232E-04 -.394E-04 -.180E-04
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0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.648E-05 -.291E-04 -.266E-04
0.713E+02 0.143E+02 0.468E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.167E-04 0.218E-06 -.678E-05
0.561E+02 0.406E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.239E-04 0.473E-05 0.163E-04
0.249E+01 0.677E+02 0.277E+02 0.762E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.144E-04 -.237E-05 -.100E-04
0.639E+02 -.602E+02 0.932E+02 -.684E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 -.293E-04 0.648E-05 -.489E-04
0.113E+03 0.282E+00 -.449E+02 -.120E+03 -.215E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 0.468E-05 0.158E-05 0.174E-04
-.129E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.514E+02 -.102E+01 -.864E+00 0.287E+01 0.246E-04 0.533E-04 -.785E-04
0.763E+01 -.627E+02 -.270E+02 -.769E+01 0.651E+02 0.289E+02 0.629E-01 -.245E+01 -.190E+01 0.170E-05 0.103E-03 -.584E-05
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-.724E+01 0.227E+02 0.563E+02 0.735E+01 -.235E+02 -.593E+02 -.125E+00 0.728E+00 0.300E+01 0.980E-04 -.338E-04 -.769E-04
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.324E+00 0.195E+01 0.205E+01 0.125E+01 -.161E-04 -.136E-03 -.642E-04
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.139E-03 -.109E-03 0.202E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.250E+02 0.675E+01 -.225E+01 0.112E+01 -.262E-03 0.973E-04 0.575E-05
-.188E+02 -.432E+02 -.785E+02 0.222E+02 0.474E+02 0.832E+02 -.337E+01 -.420E+01 -.473E+01 0.128E-03 0.170E-03 0.211E-03
-.420E+02 -.386E+02 0.688E+02 0.469E+02 0.408E+02 -.737E+02 -.482E+01 -.217E+01 0.490E+01 0.877E-04 0.189E-04 -.409E-04
-.919E+00 -.542E+02 -.594E+02 0.206E+01 0.574E+02 0.658E+02 -.117E+01 -.321E+01 -.635E+01 0.869E-04 0.325E-04 0.170E-04
-.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.550E+00 -.102E+00 -.523E+01 -.697E-05 -.184E-04 0.243E-04
-.935E+02 0.161E+02 -.781E+01 0.985E+02 -.180E+02 0.697E+01 -.489E+01 0.182E+01 0.845E+00 -.612E-05 -.344E-04 -.119E-04
-.362E+02 -.627E+02 0.744E+02 0.392E+02 0.695E+02 -.773E+02 -.299E+01 -.688E+01 0.288E+01 0.898E-05 -.566E-04 -.239E-04
0.145E+02 -.407E+01 -.813E+02 -.145E+02 0.308E+01 0.866E+02 0.403E-01 0.100E+01 -.529E+01 0.319E-04 -.298E-04 0.265E-04
0.416E+02 0.249E+02 0.518E+01 -.448E+02 -.285E+02 -.751E+01 0.324E+01 0.367E+01 0.235E+01 0.634E-04 -.394E-04 0.129E-04
0.404E+02 -.653E+02 -.103E+02 -.425E+02 0.701E+02 0.950E+01 0.214E+01 -.481E+01 0.784E+00 0.311E-04 -.135E-04 0.169E-04
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.213E+01 0.661E-05 -.238E-04 0.217E-04
0.425E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.558E+00 -.532E+01 0.704E-05 -.133E-04 0.446E-04
0.620E+02 -.147E+02 -.417E+00 -.668E+02 0.124E+02 -.687E+00 0.474E+01 0.232E+01 0.111E+01 0.147E-04 -.157E-04 0.193E-04
-.354E+02 -.889E+02 0.867E+02 0.374E+02 0.952E+02 -.918E+02 -.203E+01 -.627E+01 0.504E+01 0.808E-05 -.349E-04 -.375E-04
-.371E+02 -.903E+02 -.711E+02 0.375E+02 0.964E+02 0.768E+02 -.338E+00 -.606E+01 -.569E+01 -.844E-05 -.354E-04 0.820E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.728E+00 0.157E+00 0.298E+01 -.344E-04 -.794E-04 0.406E-04
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.209E+02 -.243E+01 0.840E+00 -.170E+01 -.742E-04 -.568E-04 -.382E-04
0.374E+02 0.436E+02 -.229E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.983E+00 0.154E-03 0.875E-05 -.123E-04
0.705E+01 0.131E+01 0.522E+02 -.759E+01 0.476E+00 -.547E+02 0.540E+00 -.179E+01 0.249E+01 0.975E-04 -.836E-04 0.785E-04
0.374E+02 -.280E+01 -.277E+02 -.398E+02 0.483E+01 0.279E+02 0.232E+01 -.202E+01 -.206E+00 0.111E-03 -.532E-04 -.308E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.402E+00 0.880E-04 0.469E-04 -.868E-04
-.281E+02 -.579E+02 -.550E+02 0.295E+02 0.648E+02 0.567E+02 -.132E+01 -.686E+01 -.167E+01 0.355E-06 -.429E-04 -.585E-04
-.756E+02 0.572E+02 -.448E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.148E+01 -.201E-04 0.814E-05 -.864E-04
-.702E+02 0.116E+02 0.648E+02 0.754E+02 -.101E+02 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.199E-03 -.830E-05 0.214E-03
-.350E+02 0.831E+02 -.330E+02 0.370E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.431E+01 -.819E-04 0.266E-03 -.133E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.589E+02 -.322E+02 -.206E-12 0.711E-13 -.277E-12 -.395E+02 0.589E+02 0.322E+02 0.221E-02 -.333E-02 -.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23011 10.56477 4.71034 0.009732 -0.003069 0.000481
7.78913 7.96168 3.97791 -0.006767 -0.005161 0.003886
3.88318 9.14030 3.22925 -0.001675 0.002842 -0.002653
19.57560 12.75175 7.47979 0.011916 0.011082 -0.003276
16.68082 11.59844 7.50017 0.013867 -0.016554 0.027228
18.07759 15.49375 7.47787 0.000307 0.006013 -0.001614
7.84813 9.82520 4.08386 -0.004603 -0.008009 -0.013472
4.82972 10.73444 3.49517 -0.000197 -0.002833 0.004305
10.59304 10.80939 5.22503 -0.020934 -0.007201 -0.007541
13.26539 9.51834 5.23364 0.010371 0.002342 0.002856
11.02313 8.46707 7.09019 -0.002590 -0.010402 0.006668
18.39178 11.47555 6.76117 0.017995 -0.011133 0.010207
19.50513 14.48462 6.80691 -0.000675 0.003107 -0.001988
19.29946 8.42282 6.70672 0.031523 0.007283 0.034535
17.35391 6.39290 5.65052 -0.018732 0.071438 0.037074
17.19771 7.31207 8.57205 0.076556 0.018636 0.163854
8.22554 10.48651 2.61642 -0.004100 -0.008477 -0.013180
9.04834 10.23023 5.14686 0.013771 0.005603 0.004772
5.56526 11.25085 2.08127 -0.001003 0.001305 -0.002567
3.76987 11.95739 3.89978 -0.002524 -0.001488 0.006288
18.32031 11.64110 5.11587 -0.016299 -0.004512 0.016694
18.98329 9.98053 7.12562 0.001197 0.019766 -0.009904
19.37770 14.26923 5.14953 0.013758 0.000968 -0.002325
20.93322 15.31212 7.04209 0.005119 -0.005096 -0.008850
11.63462 9.55099 5.84878 -0.008151 -0.003531 0.007079
10.14897 9.22254 8.37150 0.009213 0.008034 0.011114
13.92240 11.11323 5.32493 -0.028249 -0.004797 -0.029812
17.94056 7.37949 6.98138 -0.009313 -0.041127 -0.118189
18.25702 7.68789 9.88064 -0.079149 -0.006515 -0.071069
18.40336 5.14111 5.09100 0.016533 -0.040030 0.001982
5.88220 9.99242 5.58750 -0.002510 0.001757 -0.000012
6.46584 11.58132 5.07280 0.000054 0.003028 -0.003220
7.46034 10.88950 2.15464 0.002674 -0.002463 0.000497
7.63460 7.50166 4.96523 -0.004841 -0.006597 0.007253
8.74056 7.58079 3.57664 0.001529 -0.001612 -0.000623
6.98603 7.61933 3.30756 -0.002619 0.003517 -0.000157
3.08775 9.26434 2.47838 0.000302 0.001978 -0.000364
3.41706 8.78544 4.16209 -0.002037 0.003905 -0.002330
4.55549 8.34427 2.87507 -0.003207 -0.003080 -0.001126
5.00981 11.71294 1.43364 -0.001711 0.002041 -0.000603
2.91793 11.71026 4.29042 0.007542 -0.002414 -0.002202
11.08371 11.20860 3.87688 0.007045 0.006662 -0.003355
10.55811 11.98587 6.13991 0.000035 0.010846 0.012483
13.98783 8.47229 6.02402 -0.001460 -0.001172 -0.005894
13.33066 9.17256 3.78358 -0.007140 -0.016303 -0.024714
10.07876 7.48364 6.48638 0.002911 0.002085 -0.002671
12.20710 7.78164 7.67969 -0.001306 0.001413 -0.004136
9.20072 9.55268 8.20752 -0.009189 -0.001667 -0.005913
10.62899 9.83105 9.03149 -0.007895 -0.006608 -0.009241
14.61227 11.41253 4.63958 0.011599 -0.006684 -0.031054
14.09761 11.55740 6.22254 -0.030956 0.011012 0.018308
19.45170 12.78253 8.57596 0.001302 -0.000578 -0.000189
20.59756 12.37663 7.29288 0.008524 0.005619 -0.001130
18.69142 12.48758 4.78886 0.001699 0.006689 -0.005041
16.68328 11.39954 8.58219 0.011692 0.011224 0.009097
16.02217 10.85767 7.02262 0.024173 -0.012521 0.015419
16.24603 12.59636 7.33508 -0.000202 0.010102 0.004999
18.05444 16.50235 7.03667 0.001492 -0.002407 0.002128
18.13875 15.60435 8.57209 0.001540 0.002242 -0.003284
17.11536 15.01082 7.24990 -0.000113 0.000801 0.001727
19.61662 15.01763 4.57997 0.001192 -0.003373 0.001543
20.94355 16.01283 7.71106 -0.000201 0.013806 0.011384
19.64625 8.32161 5.25582 -0.005750 -0.000469 -0.001355
20.47591 8.01524 7.52922 -0.007566 0.004582 -0.008740
16.10001 5.75496 6.14395 0.001048 0.001937 0.002021
17.10813 7.25189 4.45726 0.002521 -0.005076 0.013224
16.08414 8.30015 8.67016 -0.020995 0.004420 0.000202
16.68439 5.92360 8.75226 -0.004619 -0.010447 -0.005657
18.45354 8.66037 10.10462 -0.001309 -0.013930 -0.005814
19.06738 7.10577 10.07754 0.006593 0.001907 -0.000272
19.14201 5.36205 4.42764 0.002435 0.005092 -0.013128
18.69002 4.38530 5.70953 -0.009173 0.002251 -0.010641
-----------------------------------------------------------------------------------
total drift: 0.025012 -0.041222 0.015853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4989501058 eV
energy without entropy= -383.5487012110 energy(sigma->0) = -383.51553381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 2.196
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 1.905
10 0.679 0.984 0.239 1.902
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 0.235 1.895
16 0.679 0.979 0.236 1.895
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 4.200
25 0.974 2.195 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 2.196 0.006 3.176
29 0.961 2.238 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 0.152 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 0.166
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 0.153
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 91.91
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): 731.056
User time (sec): 660.782
System time (sec): 70.274
Elapsed time (sec): 732.592
Maximum memory used (kb): 1305192.
Average memory used (kb): N/A
Minor page faults: 398486
Major page faults: 0
Voluntary context switches: 13050