iterations/neb0_image08_iter60_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 10:35:23
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 0.227 0.524 0.347- 31 1.10 32 1.11 8 1.82 7 1.86
2 0.281 0.393 0.301- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.660 0.645 0.466- 52 1.10 53 1.21 12 1.94 13 1.96
5 0.574 0.576 0.541- 57 1.16 56 1.17 55 1.28 12 1.92
6 0.585 0.775 0.462- 59 1.11 60 1.11 58 1.12 13 1.97
7 0.279 0.487 0.305- 18 1.66 17 1.66 1 1.86 2 1.87
8 0.181 0.534 0.267- 20 1.67 19 1.68 1 1.82 3 1.87
9 0.364 0.531 0.379- 42 1.51 43 1.55 18 1.61 25 1.74
10 0.439 0.463 0.329- 44 1.61 45 1.69 25 1.74 27 1.87
11 0.385 0.415 0.502- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.614 0.579 0.440- 22 1.63 21 1.68 5 1.92 4 1.94
13 0.639 0.731 0.419- 23 1.69 24 1.74 4 1.96 6 1.97
14 0.627 0.424 0.413- 63 1.49 64 1.50 22 1.67 28 1.77
15 0.557 0.325 0.343- 66 1.47 65 1.50 30 1.73 28 1.82
16 0.554 0.367 0.540- 68 1.50 67 1.52 29 1.72 28 1.76
17 0.294 0.516 0.206- 33 0.98 7 1.66
18 0.311 0.516 0.387- 9 1.61 7 1.66
19 0.206 0.562 0.174- 40 0.97 8 1.68
20 0.146 0.594 0.297- 41 0.97 8 1.67
21 0.580 0.595 0.353- 54 0.98 12 1.68
22 0.634 0.504 0.443- 12 1.63 14 1.67
23 0.629 0.720 0.309- 61 0.98 13 1.69
24 0.680 0.792 0.425- 62 1.00 13 1.74
25 0.394 0.459 0.403- 10 1.74 9 1.74 11 1.75
26 0.359 0.456 0.590- 49 1.02 48 1.02 11 1.73
27 0.432 0.549 0.281- 50 1.06 10 1.87
28 0.578 0.377 0.433- 16 1.76 14 1.77 15 1.82
29 0.590 0.385 0.625- 70 1.02 69 1.03 16 1.72
30 0.591 0.261 0.304- 71 1.02 72 1.02 15 1.73
31 0.217 0.496 0.407- 1 1.10
32 0.238 0.574 0.371- 1 1.11
33 0.270 0.541 0.176- 17 0.98
34 0.275 0.370 0.366- 2 1.10
35 0.313 0.375 0.274- 2 1.10
36 0.254 0.376 0.255- 2 1.10
37 0.124 0.460 0.199- 3 1.10
38 0.135 0.437 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.188 0.583 0.130- 19 0.97
41 0.118 0.579 0.323- 20 0.97
42 0.373 0.553 0.284- 9 1.51
43 0.375 0.590 0.441- 9 1.55
44 0.484 0.466 0.388- 10 1.61
45 0.445 0.398 0.258- 10 1.69
46 0.353 0.360 0.482- 11 1.49
47 0.425 0.387 0.544- 11 1.49
48 0.328 0.474 0.585- 26 1.02
49 0.374 0.486 0.636- 26 1.02
50 0.457 0.579 0.312- 27 1.06
51 0.394 0.600 0.294-
52 0.653 0.653 0.537- 4 1.10
53 0.699 0.654 0.473- 4 1.21
54 0.591 0.622 0.302- 21 0.98
55 0.590 0.616 0.600- 5 1.28
56 0.566 0.525 0.575- 5 1.17
57 0.540 0.590 0.510- 5 1.16
58 0.582 0.826 0.433- 6 1.12
59 0.584 0.783 0.535- 6 1.11
60 0.552 0.752 0.447- 6 1.11
61 0.632 0.756 0.264- 23 0.98
62 0.680 0.816 0.483- 24 1.00
63 0.634 0.415 0.316- 14 1.49
64 0.664 0.395 0.467- 14 1.50
65 0.516 0.291 0.376- 15 1.50
66 0.549 0.367 0.264- 15 1.47
67 0.518 0.418 0.557- 16 1.52
68 0.536 0.299 0.549- 16 1.50
69 0.594 0.435 0.643- 29 1.03
70 0.619 0.359 0.641- 29 1.02
71 0.615 0.272 0.259- 30 1.02
72 0.600 0.221 0.343- 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)
0.226707010 0.524497050 0.346794610
0.280743640 0.393356740 0.300612100
0.150755120 0.453348330 0.248892010
0.659601560 0.644507770 0.465879080
0.573962550 0.576245950 0.540531320
0.584688110 0.774779890 0.462482260
0.279365590 0.486833950 0.305296620
0.181237070 0.533521880 0.267056010
0.363780340 0.530594730 0.378634580
0.439142890 0.463482590 0.329215360
0.384830210 0.415372830 0.501761080
0.613561890 0.579227840 0.440221630
0.639310580 0.730503550 0.418735080
0.627177660 0.423962050 0.413458710
0.557236410 0.324598270 0.343233200
0.554371920 0.367404670 0.539536350
0.294105920 0.516027370 0.205976820
0.311282930 0.515570990 0.386897290
0.206400980 0.561559490 0.174434210
0.145877020 0.593741960 0.297172980
0.580173570 0.595090060 0.352699660
0.634195140 0.503808520 0.442869420
0.629223340 0.720352160 0.309039460
0.680041010 0.792045100 0.424529090
0.394451880 0.458972770 0.402544720
0.359297480 0.455654620 0.590321130
0.431801510 0.549241160 0.281280720
0.578299210 0.376854330 0.432904200
0.590496630 0.385382180 0.625143500
0.591316290 0.261262900 0.304335350
0.217128840 0.496011980 0.406609340
0.237573200 0.574157320 0.370719830
0.270004520 0.540522750 0.176112040
0.275345220 0.370202390 0.366312100
0.312564390 0.374502960 0.273857110
0.254125510 0.376376210 0.255168720
0.124242340 0.459837860 0.199211360
0.135266590 0.436862570 0.311656950
0.172674750 0.412701310 0.226138660
0.187577810 0.582562370 0.130395130
0.118063750 0.578683830 0.322539330
0.373144890 0.553097930 0.284095680
0.375188110 0.590154820 0.441162240
0.483921840 0.465893710 0.387892790
0.444664920 0.398342240 0.258179610
0.353059270 0.359694220 0.482231300
0.425464460 0.386687670 0.544024120
0.327669850 0.474229180 0.585031680
0.374105480 0.486428970 0.635523420
0.456942980 0.578801760 0.312023290
0.394134410 0.599961580 0.293757400
0.653155130 0.652923800 0.537361340
0.699202380 0.654407910 0.472573370
0.590651490 0.621776090 0.302061180
0.589642640 0.616092820 0.599577030
0.565519860 0.525062570 0.574569760
0.539635770 0.589550630 0.510169350
0.581924880 0.826018950 0.433132180
0.584473990 0.783343440 0.535479440
0.551789570 0.751976550 0.446713040
0.631685320 0.755923550 0.264012660
0.679513690 0.815934400 0.483359000
0.633768900 0.415057400 0.315698020
0.664411120 0.394669820 0.467107500
0.515531270 0.290845710 0.376076580
0.548629970 0.366531800 0.264482830
0.517803470 0.418141540 0.557465740
0.535562020 0.298557590 0.549392080
0.594190560 0.434764710 0.642570650
0.618620800 0.359230000 0.641469270
0.615498550 0.271863830 0.258821460
0.600167940 0.221114460 0.342584850
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)
0.22670701 0.52449705 0.34679461
0.28074364 0.39335674 0.30061210
0.15075512 0.45334833 0.24889201
0.65960156 0.64450777 0.46587908
0.57396255 0.57624595 0.54053132
0.58468811 0.77477989 0.46248226
0.27936559 0.48683395 0.30529662
0.18123707 0.53352188 0.26705601
0.36378034 0.53059473 0.37863458
0.43914289 0.46348259 0.32921536
0.38483021 0.41537283 0.50176108
0.61356189 0.57922784 0.44022163
0.63931058 0.73050355 0.41873508
0.62717766 0.42396205 0.41345871
0.55723641 0.32459827 0.34323320
0.55437192 0.36740467 0.53953635
0.29410592 0.51602737 0.20597682
0.31128293 0.51557099 0.38689729
0.20640098 0.56155949 0.17443421
0.14587702 0.59374196 0.29717298
0.58017357 0.59509006 0.35269966
0.63419514 0.50380852 0.44286942
0.62922334 0.72035216 0.30903946
0.68004101 0.79204510 0.42452909
0.39445188 0.45897277 0.40254472
0.35929748 0.45565462 0.59032113
0.43180151 0.54924116 0.28128072
0.57829921 0.37685433 0.43290420
0.59049663 0.38538218 0.62514350
0.59131629 0.26126290 0.30433535
0.21712884 0.49601198 0.40660934
0.23757320 0.57415732 0.37071983
0.27000452 0.54052275 0.17611204
0.27534522 0.37020239 0.36631210
0.31256439 0.37450296 0.27385711
0.25412551 0.37637621 0.25516872
0.12424234 0.45983786 0.19921136
0.13526659 0.43686257 0.31165695
0.17267475 0.41270131 0.22613866
0.18757781 0.58256237 0.13039513
0.11806375 0.57868383 0.32253933
0.37314489 0.55309793 0.28409568
0.37518811 0.59015482 0.44116224
0.48392184 0.46589371 0.38789279
0.44466492 0.39834224 0.25817961
0.35305927 0.35969422 0.48223130
0.42546446 0.38668767 0.54402412
0.32766985 0.47422918 0.58503168
0.37410548 0.48642897 0.63552342
0.45694298 0.57880176 0.31202329
0.39413441 0.59996158 0.29375740
0.65315513 0.65292380 0.53736134
0.69920238 0.65440791 0.47257337
0.59065149 0.62177609 0.30206118
0.58964264 0.61609282 0.59957703
0.56551986 0.52506257 0.57456976
0.53963577 0.58955063 0.51016935
0.58192488 0.82601895 0.43313218
0.58447399 0.78334344 0.53547944
0.55178957 0.75197655 0.44671304
0.63168532 0.75592355 0.26401266
0.67951369 0.81593440 0.48335900
0.63376890 0.41505740 0.31569802
0.66441112 0.39466982 0.46710750
0.51553127 0.29084571 0.37607658
0.54862997 0.36653180 0.26448283
0.51780347 0.41814154 0.55746574
0.53556202 0.29855759 0.54939208
0.59419056 0.43476471 0.64257065
0.61862080 0.35923000 0.64146927
0.61549855 0.27186383 0.25882146
0.60016794 0.22111446 0.34258485
position of ions in cartesian coordinates (Angst):
6.80121030 10.48994100 5.20191915
8.42230920 7.86713480 4.50918150
4.52265360 9.06696660 3.73338015
19.78804680 12.89015540 6.98818620
17.21887650 11.52491900 8.10796980
17.54064330 15.49559780 6.93723390
8.38096770 9.73667900 4.57944930
5.43711210 10.67043760 4.00584015
10.91341020 10.61189460 5.67951870
13.17428670 9.26965180 4.93823040
11.54490630 8.30745660 7.52641620
18.40685670 11.58455680 6.60332445
19.17931740 14.61007100 6.28102620
18.81532980 8.47924100 6.20188065
16.71709230 6.49196540 5.14849800
16.63115760 7.34809340 8.09304525
8.82317760 10.32054740 3.08965230
9.33848790 10.31141980 5.80345935
6.19202940 11.23118980 2.61651315
4.37631060 11.87483920 4.45759470
17.40520710 11.90180120 5.29049490
19.02585420 10.07617040 6.64304130
18.87670020 14.40704320 4.63559190
20.40123030 15.84090200 6.36793635
11.83355640 9.17945540 6.03817080
10.77892440 9.11309240 8.85481695
12.95404530 10.98482320 4.21921080
17.34897630 7.53708660 6.49356300
17.71489890 7.70764360 9.37715250
17.73948870 5.22525800 4.56503025
6.51386520 9.92023960 6.09914010
7.12719600 11.48314640 5.56079745
8.10013560 10.81045500 2.64168060
8.26035660 7.40404780 5.49468150
9.37693170 7.49005920 4.10785665
7.62376530 7.52752420 3.82753080
3.72727020 9.19675720 2.98817040
4.05799770 8.73725140 4.67485425
5.18024250 8.25402620 3.39207990
5.62733430 11.65124740 1.95592695
3.54191250 11.57367660 4.83808995
11.19434670 11.06195860 4.26143520
11.25564330 11.80309640 6.61743360
14.51765520 9.31787420 5.81839185
13.33994760 7.96684480 3.87269415
10.59177810 7.19388440 7.23346950
12.76393380 7.73375340 8.16036180
9.83009550 9.48458360 8.77547520
11.22316440 9.72857940 9.53285130
13.70828940 11.57603520 4.68034935
11.82403230 11.99923160 4.40636100
19.59465390 13.05847600 8.06042010
20.97607140 13.08815820 7.08860055
17.71954470 12.43552180 4.53091770
17.68927920 12.32185640 8.99365545
16.96559580 10.50125140 8.61854640
16.18907310 11.79101260 7.65254025
17.45774640 16.52037900 6.49698270
17.53421970 15.66686880 8.03219160
16.55368710 15.03953100 6.70069560
18.95055960 15.11847100 3.96018990
20.38541070 16.31868800 7.25038500
19.01306700 8.30114800 4.73547030
19.93233360 7.89339640 7.00661250
15.46593810 5.81691420 5.64114870
16.45889910 7.33063600 3.96724245
15.53410410 8.36283080 8.36198610
16.06686060 5.97115180 8.24088120
17.82571680 8.69529420 9.63855975
18.55862400 7.18460000 9.62203905
18.46495650 5.43727660 3.88232190
18.00503820 4.42228920 5.13877275
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2382
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) : 0.1426653E+04 (-0.4403536E+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 = 15020.84455408
-Hartree energ DENC = -20576.00405427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.21708941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06588925
eigenvalues EBANDS = -1086.18912511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1426.65252704 eV
energy without entropy = 1426.71841629 energy(sigma->0) = 1426.67449012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1196165E+04 (-0.1122707E+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 = 15020.84455408
-Hartree energ DENC = -20576.00405427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.21708941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04395538
eigenvalues EBANDS = -2282.46363270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.48786408 eV
energy without entropy = 230.44390870 energy(sigma->0) = 230.47321229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5843454E+03 (-0.5796499E+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 = 15020.84455408
-Hartree energ DENC = -20576.00405427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.21708941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2866.77671898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.85758177 eV
energy without entropy = -353.86917758 energy(sigma->0) = -353.86144704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6904790E+02 (-0.6869968E+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 = 15020.84455408
-Hartree energ DENC = -20576.00405427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.21708941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01165876
eigenvalues EBANDS = -2935.82468582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.90548566 eV
energy without entropy = -422.91714442 energy(sigma->0) = -422.90937192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1658677E+01 (-0.1655086E+01)
number of electron 184.0000001 magnetization
augmentation part 8.1669652 magnetization
Broyden mixing:
rms(total) = 0.41524E+01 rms(broyden)= 0.41499E+01
rms(prec ) = 0.43124E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -20576.00405427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.21708941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01167954
eigenvalues EBANDS = -2937.48338319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.56416225 eV
energy without entropy = -424.57584179 energy(sigma->0) = -424.56805543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4394955E+02 (-0.1492399E+02)
number of electron 184.0000001 magnetization
augmentation part 6.2048853 magnetization
Broyden mixing:
rms(total) = 0.20272E+01 rms(broyden)= 0.20263E+01
rms(prec ) = 0.20633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -20994.83824573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.84080138
PAW double counting = 9869.03271525 -9723.25515579
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2494.49258229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.61461169 eV
energy without entropy = -380.62620750 energy(sigma->0) = -380.61847696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3035904E+01 (-0.1121757E+01)
number of electron 184.0000001 magnetization
augmentation part 5.9776681 magnetization
Broyden mixing:
rms(total) = 0.10193E+01 rms(broyden)= 0.10192E+01
rms(prec ) = 0.10444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
1.2679 1.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21117.71623908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.80549125
PAW double counting = 14244.61795215 -14099.31005776
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -2375.07370993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.57870780 eV
energy without entropy = -377.59030369 energy(sigma->0) = -377.58257310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1405458E+01 (-0.1823675E+00)
number of electron 184.0000002 magnetization
augmentation part 6.0411027 magnetization
Broyden mixing:
rms(total) = 0.41359E+00 rms(broyden)= 0.41356E+00
rms(prec ) = 0.43146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
2.2890 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21193.99140416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88963590
PAW double counting = 16408.19178706 -16263.07959499
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2301.28152888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.17324959 eV
energy without entropy = -376.18484540 energy(sigma->0) = -376.17711486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5178796E+00 (-0.5641560E-01)
number of electron 184.0000002 magnetization
augmentation part 6.0168626 magnetization
Broyden mixing:
rms(total) = 0.91765E-01 rms(broyden)= 0.91710E-01
rms(prec ) = 0.11062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.2666 1.0280 1.0280 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21275.50246484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.86195537
PAW double counting = 17929.87385397 -17784.98901658
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2222.99755344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.65537003 eV
energy without entropy = -375.66696584 energy(sigma->0) = -375.65923530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5030758E-01 (-0.7746841E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0107526 magnetization
Broyden mixing:
rms(total) = 0.61352E-01 rms(broyden)= 0.61335E-01
rms(prec ) = 0.77944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
2.1855 1.7519 1.0868 1.0868 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21296.18371668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.32338436
PAW double counting = 17935.67606310 -17790.74067859
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2202.77797014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60506245 eV
energy without entropy = -375.61665827 energy(sigma->0) = -375.60892773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2972924E-01 (-0.2366197E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0068755 magnetization
Broyden mixing:
rms(total) = 0.35876E-01 rms(broyden)= 0.35870E-01
rms(prec ) = 0.51405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.3633 2.3633 0.9618 0.9618 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21316.02411077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.69328342
PAW double counting = 17931.99002024 -17786.99379095
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2183.33859063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57533321 eV
energy without entropy = -375.58692902 energy(sigma->0) = -375.57919848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1471165E-01 (-0.1387655E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0054577 magnetization
Broyden mixing:
rms(total) = 0.18430E-01 rms(broyden)= 0.18426E-01
rms(prec ) = 0.31514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.9620 2.4817 1.1294 1.1294 1.0075 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21336.84609114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02669322
PAW double counting = 17906.52733082 -17761.48373018
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2162.88267976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56062156 eV
energy without entropy = -375.57221737 energy(sigma->0) = -375.56448683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1637648E-02 (-0.1030901E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0046179 magnetization
Broyden mixing:
rms(total) = 0.13452E-01 rms(broyden)= 0.13448E-01
rms(prec ) = 0.21474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
3.2564 2.5441 1.5703 1.1031 1.1031 0.9957 1.0293 1.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21354.23521974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.25870897
PAW double counting = 17887.19537477 -17742.12372156
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2145.75525713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56225921 eV
energy without entropy = -375.57385502 energy(sigma->0) = -375.56612448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1551491E-01 (-0.7355732E-03)
number of electron 184.0000002 magnetization
augmentation part 6.0024831 magnetization
Broyden mixing:
rms(total) = 0.76323E-02 rms(broyden)= 0.76267E-02
rms(prec ) = 0.12055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
4.5298 2.5307 2.2152 1.0157 1.0157 1.2131 1.0493 1.0493 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21368.47167230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36675076
PAW double counting = 17866.59550234 -17721.51772414
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2131.64848626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57777412 eV
energy without entropy = -375.58936993 energy(sigma->0) = -375.58163939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8227840E-02 (-0.3455583E-03)
number of electron 184.0000002 magnetization
augmentation part 6.0026254 magnetization
Broyden mixing:
rms(total) = 0.61038E-02 rms(broyden)= 0.61009E-02
rms(prec ) = 0.80540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
5.0069 2.6343 2.3334 1.0746 1.0746 1.1068 1.1068 1.0474 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21377.12283904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42459078
PAW double counting = 17858.98416636 -17713.90010485
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.06967070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.58600196 eV
energy without entropy = -375.59759777 energy(sigma->0) = -375.58986723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8132086E-02 (-0.8250988E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0027584 magnetization
Broyden mixing:
rms(total) = 0.43412E-02 rms(broyden)= 0.43396E-02
rms(prec ) = 0.56722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
5.7695 2.7033 2.4755 1.3041 1.2319 1.2319 1.1184 1.1184 0.9000 0.9999
0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21379.89957582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43049747
PAW double counting = 17863.88442392 -17718.80030280
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2120.30703230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59413405 eV
energy without entropy = -375.60572986 energy(sigma->0) = -375.59799932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8397956E-02 (-0.4115756E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0027183 magnetization
Broyden mixing:
rms(total) = 0.24062E-02 rms(broyden)= 0.24056E-02
rms(prec ) = 0.33755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
6.3338 2.9098 2.3689 1.8263 1.1185 1.1185 1.1726 1.1726 0.9792 0.9792
0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21381.73426864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42789415
PAW double counting = 17873.44410010 -17728.35857108
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.47954202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60253200 eV
energy without entropy = -375.61412781 energy(sigma->0) = -375.60639727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4454910E-02 (-0.1777288E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0025962 magnetization
Broyden mixing:
rms(total) = 0.17725E-02 rms(broyden)= 0.17723E-02
rms(prec ) = 0.24518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
6.9421 3.3466 2.2622 2.1862 1.1504 1.1504 1.3592 1.1774 1.0814 1.0814
0.8894 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21382.56062868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42326783
PAW double counting = 17875.22627066 -17730.14000492
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2117.65374728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60698691 eV
energy without entropy = -375.61858272 energy(sigma->0) = -375.61085218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4765533E-02 (-0.3291705E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0024043 magnetization
Broyden mixing:
rms(total) = 0.11317E-02 rms(broyden)= 0.11311E-02
rms(prec ) = 0.14656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
7.2383 3.7372 2.4205 2.4205 1.3011 1.3011 0.8992 1.0804 1.1149 1.1149
1.0069 1.0069 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.16516256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41551232
PAW double counting = 17876.57270539 -17731.48663439
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2117.04602869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61175244 eV
energy without entropy = -375.62334826 energy(sigma->0) = -375.61561772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1328386E-02 (-0.4651600E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0023932 magnetization
Broyden mixing:
rms(total) = 0.85684E-03 rms(broyden)= 0.85666E-03
rms(prec ) = 0.10906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.7780 4.2081 2.5061 2.5061 1.5064 1.5064 1.1206 1.1206 1.1001 1.1001
1.0213 1.0213 1.1301 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.34275245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41297489
PAW double counting = 17876.45404948 -17731.36761441
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.86759382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61308083 eV
energy without entropy = -375.62467664 energy(sigma->0) = -375.61694610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1175122E-02 (-0.7008508E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0025481 magnetization
Broyden mixing:
rms(total) = 0.67966E-03 rms(broyden)= 0.67912E-03
rms(prec ) = 0.79849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.9997 4.6876 2.5175 2.5175 1.8428 1.1523 1.1523 1.0860 1.0860 1.1956
1.1956 0.9972 0.9972 0.8814 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.44488734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.40994406
PAW double counting = 17875.46479013 -17730.37815276
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.76380552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61425595 eV
energy without entropy = -375.62585176 energy(sigma->0) = -375.61812122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4049451E-03 (-0.1012855E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0024755 magnetization
Broyden mixing:
rms(total) = 0.43194E-03 rms(broyden)= 0.43186E-03
rms(prec ) = 0.52286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
8.3952 5.0602 2.7836 2.6117 2.1146 1.2045 1.2045 1.1657 1.1657 1.3340
1.0815 1.0815 1.0262 1.0262 0.9008 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.50592715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41084205
PAW double counting = 17875.39131774 -17730.30512900
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.70362002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61466090 eV
energy without entropy = -375.62625671 energy(sigma->0) = -375.61852617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2884163E-03 (-0.1847589E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0023897 magnetization
Broyden mixing:
rms(total) = 0.32960E-03 rms(broyden)= 0.32923E-03
rms(prec ) = 0.38181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
8.3381 5.5218 2.8956 2.4904 2.1444 1.5719 1.0947 1.0947 1.2728 1.2728
1.1220 1.1220 0.9833 0.9833 0.9959 0.9959 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.54444528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41086555
PAW double counting = 17875.00768102 -17729.92153050
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.66537559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61494931 eV
energy without entropy = -375.62654513 energy(sigma->0) = -375.61881458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1190361E-03 (-0.2633951E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0023932 magnetization
Broyden mixing:
rms(total) = 0.21419E-03 rms(broyden)= 0.21415E-03
rms(prec ) = 0.25171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
8.5037 5.8438 3.3842 2.4927 2.4927 1.8469 1.1011 1.1011 1.1321 1.1321
1.2287 1.2287 1.0228 1.0228 1.0809 1.0809 0.8902 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.55108701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41069008
PAW double counting = 17875.31542849 -17730.22927972
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.65867568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61506835 eV
energy without entropy = -375.62666416 energy(sigma->0) = -375.61893362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8507084E-04 (-0.3847897E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0024109 magnetization
Broyden mixing:
rms(total) = 0.99743E-04 rms(broyden)= 0.99566E-04
rms(prec ) = 0.12356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0214
8.5679 6.1234 3.6767 2.5391 2.2158 1.7440 1.5500 1.5500 1.1025 1.1025
1.1341 1.1341 1.0919 1.0919 1.0098 1.0098 0.9760 0.9760 0.8943 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.56789062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41068461
PAW double counting = 17875.24737906 -17730.16119318
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.64198876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61515342 eV
energy without entropy = -375.62674923 energy(sigma->0) = -375.61901869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2838353E-04 (-0.1248813E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0024167 magnetization
Broyden mixing:
rms(total) = 0.10314E-03 rms(broyden)= 0.10310E-03
rms(prec ) = 0.11639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
8.6684 6.3867 4.0080 2.4818 2.4818 2.0863 1.0892 1.0892 1.4680 1.4680
1.4485 1.1247 1.1247 1.0537 1.0537 1.0422 1.0422 0.9180 0.9180 0.8875
0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.57032876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41050001
PAW double counting = 17875.07093178 -17729.98467705
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.63946327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61518180 eV
energy without entropy = -375.62677762 energy(sigma->0) = -375.61904708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1850063E-04 (-0.6704954E-07)
number of electron 184.0000002 magnetization
augmentation part 6.0024254 magnetization
Broyden mixing:
rms(total) = 0.87432E-04 rms(broyden)= 0.87422E-04
rms(prec ) = 0.95482E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
8.7261 6.6523 4.2074 2.7636 2.4755 1.9046 1.6757 1.6757 1.5573 1.1175
1.1175 1.1452 1.1452 1.1115 1.1115 1.0116 1.0116 0.9349 0.9349 0.9061
0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.57627166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41047425
PAW double counting = 17875.08832010 -17730.00204103
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.63353745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61520031 eV
energy without entropy = -375.62679612 energy(sigma->0) = -375.61906558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9038164E-05 (-0.4165043E-07)
number of electron 184.0000002 magnetization
augmentation part 6.0024254 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15020.84455408
-Hartree energ DENC = -21383.58148921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.41059288
PAW double counting = 17875.14778807 -17730.06155506
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.62840150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61520934 eV
energy without entropy = -375.62680515 energy(sigma->0) = -375.61907461
--------------------------------------------------------------------------------------------------------
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 -57.4286 2 -57.5379 3 -57.9643 4 -58.2411 5 -57.9368
6 -57.8066 7 -93.1102 8 -93.3919 9 -93.2175 10 -93.5813
11 -92.9446 12 -93.6767 13 -93.8188 14 -93.3038 15 -93.0355
16 -92.9144 17 -79.5184 18 -79.8094 19 -80.4412 20 -80.1868
21 -80.0343 22 -79.9282 23 -80.1277 24 -80.0002 25 -72.2257
26 -72.3401 27 -71.6618 28 -72.0807 29 -72.3562 30 -72.4081
31 -41.7053 32 -41.5486 33 -43.5414 34 -41.2762 35 -41.2540
36 -41.3582 37 -41.7948 38 -41.8335 39 -41.7662 40 -44.8226
41 -44.6861 42 -41.0351 43 -39.6984 44 -39.5368 45 -39.6804
46 -39.5769 47 -39.9549 48 -42.9067 49 -42.9844 50 -41.7796
51 -42.5459 52 -41.9792 53 -41.5023 54 -44.0331 55 -40.5875
56 -40.9561 57 -40.8847 58 -41.3056 59 -41.3508 60 -41.2629
61 -44.3846 62 -44.0609 63 -40.0607 64 -39.6817 65 -40.0121
66 -40.0404 67 -39.6173 68 -40.0029 69 -42.9548 70 -42.9976
71 -43.0802 72 -43.0682
E-fermi : -4.1922 XC(G=0): -1.0376 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0201 2.00000
2 -24.5201 2.00000
3 -24.4674 2.00000
4 -24.3598 2.00000
5 -24.3089 2.00000
6 -23.9415 2.00000
7 -23.8532 2.00000
8 -23.7611 2.00000
9 -20.5536 2.00000
10 -20.5328 2.00000
11 -20.4061 2.00000
12 -20.1206 2.00000
13 -19.4558 2.00000
14 -18.6581 2.00000
15 -17.2878 2.00000
16 -16.9926 2.00000
17 -16.7504 2.00000
18 -16.3973 2.00000
19 -16.3464 2.00000
20 -15.8268 2.00000
21 -13.6138 2.00000
22 -13.6069 2.00000
23 -13.2966 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.172 13.527 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.527 17.986 0.001 0.004 -0.000 -0.004 -0.013 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4318.72670 4502.63882 6199.46670 461.18281 -617.78017 1133.92489
Hartree 6312.82455 6672.46945 8398.29119 439.01173 -501.01579 1068.02895
E(xc) -718.98222 -719.64162 -719.40636 0.24003 -0.35221 -0.02014
Local -12616.75073-13173.23371-16563.22771 -901.07195 1090.06519 -2192.81747
n-local -61.22956 -56.52606 -59.26848 -2.25030 -0.62829 2.40076
augment 10.66212 10.54672 8.92998 0.07364 1.73768 -0.73244
Kinetic 2730.71059 2717.94547 2698.68614 1.92625 24.18020 -16.71285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2758166 -33.0381869 -23.7657916 -0.8877851 -3.7933864 -5.9283038
in kB -2.0073175 -5.8814482 -4.2307792 -0.1580432 -0.6752975 -1.0553549
external PRESSURE = -4.0398483 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.191E+02 -.463E+02 -.213E+02 -.334E-12 -.327E-12 -.128E-12 -.191E+02 0.463E+02 0.213E+02 0.145E-03 -.756E-03 -.280E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.80121 10.48994 5.20192 -0.085616 -0.027531 0.048662
8.42231 7.86713 4.50918 -0.059603 0.047565 -0.029234
4.52265 9.06697 3.73338 -0.103432 0.020851 -0.043095
19.78805 12.89016 6.98819 0.692514 2.259372 0.214136
17.21888 11.52492 8.10797 -0.404112 1.074083 1.533492
17.54064 15.49560 6.93723 0.208487 0.005957 0.176324
8.38097 9.73668 4.57945 -0.273977 -0.157393 -0.005233
5.43711 10.67044 4.00584 -0.137309 0.158694 -0.033074
10.91341 10.61189 5.67952 0.573947 1.264557 0.980427
13.17429 9.26965 4.93823 1.479611 0.768608 -0.447272
11.54491 8.30746 7.52642 -0.507815 -0.543453 0.472390
18.40686 11.58456 6.60332 -0.227933 -0.173695 0.896332
19.17932 14.61007 6.28103 -0.326211 1.421867 -0.511951
18.81533 8.47924 6.20188 0.284375 -0.379607 0.420887
16.71709 6.49197 5.14850 0.327496 0.218694 0.658556
16.63116 7.34809 8.09305 -0.195931 0.546909 0.058298
8.82318 10.32055 3.08965 -0.127951 -0.017230 0.203443
9.33849 10.31142 5.80346 -0.722994 -0.521315 0.378362
6.19203 11.23119 2.61651 0.035461 -0.118793 0.149054
4.37631 11.87484 4.45759 0.009992 -0.011915 -0.190525
17.40521 11.90180 5.29049 0.801862 0.040406 0.398410
19.02585 10.07617 6.64304 -0.087362 -1.050122 -0.933542
18.87670 14.40704 4.63559 0.377247 -0.068007 -0.187730
20.40123 15.84090 6.36794 -0.836343 -0.520092 1.278413
11.83356 9.17946 6.03817 -0.118994 -0.042559 0.085764
10.77892 9.11309 8.85482 -0.433510 0.662446 0.010104
12.95405 10.98482 4.21921 2.113874 2.390935 1.179674
17.34898 7.53709 6.49356 -0.293134 -0.209106 -0.404945
17.71490 7.70764 9.37715 0.445567 0.293137 0.382757
17.73949 5.22526 4.56503 0.079728 -0.046927 0.120958
6.51387 9.92024 6.09914 -0.143301 -0.018279 -0.003846
7.12720 11.48315 5.56080 -0.126228 -0.032249 -0.070659
8.10014 10.81046 2.64168 0.019395 -0.012279 0.029266
8.26036 7.40405 5.49468 -0.000113 0.029982 -0.029537
9.37693 7.49006 4.10786 -0.039213 0.078749 0.026514
7.62377 7.52752 3.82753 0.058853 -0.058704 0.039807
3.72727 9.19676 2.98817 -0.108968 -0.077134 -0.075680
4.05800 8.73725 4.67485 -0.051218 -0.036373 0.019786
5.18024 8.25403 3.39208 0.034707 0.053662 -0.018911
5.62733 11.65125 1.95593 -0.129278 0.133232 -0.212185
3.54191 11.57368 4.83809 -0.253052 0.020776 0.095518
11.19435 11.06196 4.26144 -2.941137 0.124114 0.033614
11.25564 11.80310 6.61743 -0.206886 -0.706951 -0.464881
14.51766 9.31787 5.81839 -1.062113 -0.111406 -0.985025
13.33995 7.96684 3.87269 -0.433727 1.816579 1.207803
10.59178 7.19388 7.23347 0.039123 0.002578 -0.124102
12.76393 7.73375 8.16036 0.281232 0.124415 -0.345504
9.83010 9.48458 8.77548 -0.079402 -0.323290 -0.297590
11.22316 9.72858 9.53285 0.562798 -0.151285 -0.130424
13.70829 11.57604 4.68035 0.026856 -1.009551 -0.779470
11.82403 11.99923 4.40636 2.897205 -3.729616 -0.680359
19.59465 13.05848 8.06042 -0.373418 -0.086928 0.331408
20.97607 13.08816 7.08860 -2.237238 -1.288419 -1.160396
17.71954 12.43552 4.53092 0.106111 -0.047790 0.354873
17.68928 12.32186 8.99366 -1.875721 -2.056389 -2.296194
16.96560 10.50125 8.61855 0.969850 1.562111 -0.873031
16.18907 11.79101 7.65254 1.227347 0.377788 1.088278
17.45775 16.52038 6.49698 0.417997 -0.449422 -0.006664
17.53422 15.66687 8.03219 0.105954 -0.148220 -0.101326
16.55369 15.03953 6.70070 0.567313 -0.308183 -0.013143
18.95056 15.11847 3.96019 0.024403 -0.361290 0.796753
20.38541 16.31869 7.25039 0.055853 -0.590062 -1.228446
19.01307 8.30115 4.73547 0.098628 0.141184 -0.081613
19.93233 7.89340 7.00661 -0.052030 -0.158279 -0.183596
15.46594 5.81691 5.64115 0.210490 0.236185 0.083663
16.45890 7.33064 3.96724 -0.048395 0.218814 -0.193017
15.53410 8.36283 8.36199 0.205502 -0.271296 -0.262930
16.06686 5.97115 8.24088 0.142010 0.021770 -0.103210
17.82572 8.69529 9.63856 -0.047371 -0.426236 -0.025358
18.55862 7.18460 9.62204 -0.229040 0.053673 -0.183448
18.46496 5.43728 3.88232 -0.020472 -0.006746 0.053955
18.00504 4.42229 5.13877 -0.081241 0.184431 -0.090537
-----------------------------------------------------------------------------------
total drift: -0.004878 0.041201 0.007944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.6152093437 eV
energy without entropy= -375.6268051544 energy(sigma->0) = -375.61907461
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.515 0.014 2.203
2 0.671 1.502 0.017 2.190
3 0.672 1.508 0.017 2.198
4 0.665 1.403 0.012 2.080
5 0.659 1.381 0.013 2.052
6 0.668 1.458 0.016 2.143
7 0.673 0.970 0.332 1.975
8 0.676 0.975 0.325 1.976
9 0.682 0.966 0.306 1.954
10 0.669 0.857 0.190 1.716
11 0.676 0.975 0.235 1.886
12 0.658 0.916 0.319 1.892
13 0.666 0.872 0.262 1.800
14 0.670 0.939 0.256 1.865
15 0.678 0.960 0.220 1.858
16 0.678 0.972 0.234 1.884
17 1.245 2.944 0.010 4.199
18 1.249 2.972 0.007 4.228
19 1.242 2.954 0.010 4.206
20 1.247 2.944 0.011 4.201
21 1.245 2.931 0.010 4.185
22 1.242 2.961 0.005 4.208
23 1.237 2.945 0.009 4.191
24 1.252 2.889 0.010 4.150
25 0.974 2.202 0.007 3.182
26 0.967 2.223 0.014 3.204
27 1.011 2.017 0.010 3.038
28 0.974 2.158 0.006 3.137
29 0.961 2.232 0.013 3.207
30 0.963 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.161 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.163
42 0.150 0.002 0.000 0.152
43 0.145 0.001 0.000 0.146
44 0.139 0.000 0.000 0.139
45 0.131 0.000 0.000 0.131
46 0.152 0.001 0.000 0.153
47 0.151 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 0.152 0.003 0.000 0.156
51 0.094 0.001 0.000 0.095
52 0.161 0.002 0.000 0.163
53 0.137 0.002 0.000 0.139
54 0.149 0.006 0.000 0.155
55 0.134 0.001 0.000 0.135
56 0.149 0.002 0.000 0.150
57 0.151 0.002 0.000 0.153
58 0.158 0.002 0.000 0.160
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.149 0.005 0.000 0.155
62 0.147 0.005 0.000 0.152
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.149 0.001 0.000 0.150
66 0.153 0.001 0.000 0.154
67 0.149 0.001 0.000 0.150
68 0.151 0.001 0.000 0.151
69 0.158 0.004 0.000 0.162
70 0.159 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 32.92 54.87 2.91 90.70
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 660.173
User time (sec): 591.165
System time (sec): 69.008
Elapsed time (sec): 661.057
Maximum memory used (kb): 1292176.
Average memory used (kb): N/A
Minor page faults: 343067
Major page faults: 0
Voluntary context switches: 11322