iterations/neb0_image09_iter47_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 07:59:33
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 0.525 0.347- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.280 0.394 0.299- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.150 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.659 0.648 0.466- 52 1.16 53 1.16 12 1.84 13 1.97
5 0.574 0.584 0.539- 12 1.88
6 0.583 0.776 0.464- 59 1.10 60 1.11 58 1.11 13 1.95
7 0.280 0.487 0.304- 17 1.65 18 1.67 1 1.86 2 1.86
8 0.181 0.533 0.266- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.368 0.533 0.380- 42 1.56 43 1.57 51 1.57 18 1.61 25 1.72
10 0.439 0.454 0.328- 45 1.53 25 1.71
11 0.384 0.416 0.507- 47 1.53 46 1.55 26 1.73 25 1.80
12 0.615 0.585 0.446- 22 1.61 21 1.77 4 1.84 5 1.88
13 0.636 0.732 0.418- 23 1.68 24 1.68 6 1.95 4 1.97
14 0.625 0.422 0.414- 64 1.50 63 1.52 22 1.71 28 1.76
15 0.558 0.323 0.344- 65 1.50 66 1.51 30 1.72 28 1.77
16 0.554 0.368 0.542- 67 1.49 68 1.50 29 1.69 28 1.78
17 0.294 0.518 0.206- 33 0.99 7 1.65
18 0.315 0.514 0.382- 9 1.61 7 1.67
19 0.206 0.561 0.173- 40 0.98 8 1.67
20 0.146 0.593 0.295- 41 0.98 8 1.66
21 0.583 0.591 0.348- 54 1.14 12 1.77
22 0.626 0.506 0.441- 12 1.61 14 1.71
23 0.627 0.718 0.309- 61 0.99 13 1.68
24 0.680 0.783 0.429- 62 1.00 13 1.68
25 0.398 0.463 0.408- 10 1.71 9 1.72 11 1.80
26 0.358 0.455 0.596- 48 1.04 49 1.05 11 1.73
27 0.426 0.566 0.286- 50 1.28
28 0.578 0.373 0.433- 14 1.76 15 1.77 16 1.78
29 0.590 0.387 0.625- 69 1.02 70 1.07 16 1.69
30 0.592 0.260 0.305- 71 1.01 72 1.02 15 1.72
31 0.217 0.496 0.406- 1 1.10
32 0.237 0.575 0.371- 1 1.11
33 0.269 0.541 0.176- 17 0.99
34 0.275 0.371 0.365- 2 1.10
35 0.312 0.375 0.273- 2 1.10
36 0.254 0.377 0.255- 2 1.10
37 0.124 0.460 0.199- 3 1.10
38 0.135 0.436 0.311- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.129- 19 0.98
41 0.118 0.580 0.321- 20 0.98
42 0.382 0.554 0.284- 9 1.56
43 0.374 0.595 0.443- 9 1.57
44 0.484 0.453 0.405-
45 0.453 0.408 0.253- 10 1.53
46 0.353 0.361 0.474- 11 1.55
47 0.427 0.385 0.545- 11 1.53
48 0.326 0.475 0.583- 26 1.04
49 0.374 0.489 0.638- 26 1.05
50 0.468 0.565 0.298- 27 1.28
51 0.380 0.602 0.335- 9 1.57
52 0.640 0.646 0.533- 4 1.16
53 0.698 0.644 0.464- 4 1.16
54 0.595 0.625 0.292- 21 1.14
55 0.580 0.612 0.623-
56 0.583 0.511 0.531-
57 0.539 0.606 0.493-
58 0.582 0.827 0.435- 6 1.11
59 0.584 0.784 0.537- 6 1.10
60 0.550 0.754 0.449- 6 1.11
61 0.633 0.755 0.267- 23 0.99
62 0.678 0.811 0.483- 24 1.00
63 0.634 0.418 0.315- 14 1.52
64 0.664 0.400 0.469- 14 1.50
65 0.516 0.291 0.376- 15 1.50
66 0.549 0.367 0.265- 15 1.51
67 0.519 0.419 0.560- 16 1.49
68 0.536 0.298 0.550- 16 1.50
69 0.595 0.436 0.642- 29 1.02
70 0.619 0.358 0.643- 29 1.07
71 0.617 0.271 0.261- 30 1.01
72 0.602 0.222 0.345- 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)
0.227390810 0.524684660 0.346676370
0.280455840 0.393940230 0.299437470
0.150304980 0.453223320 0.248525040
0.658937350 0.647534440 0.466287520
0.574014900 0.584406480 0.539414860
0.582885990 0.776433570 0.464388330
0.279850460 0.486970700 0.304036510
0.181411550 0.533222480 0.266352250
0.367623370 0.533037920 0.380187340
0.438575120 0.454224430 0.328460230
0.384487310 0.416420890 0.507207170
0.615487890 0.584652590 0.445725270
0.635942680 0.732372950 0.417697050
0.625323390 0.422428460 0.413950650
0.558217360 0.322820610 0.344230310
0.554379940 0.367884420 0.541680030
0.294328320 0.518106440 0.206194610
0.315479620 0.513823570 0.381835550
0.206277150 0.560680560 0.173468480
0.146160030 0.593247500 0.294693960
0.582711130 0.590926100 0.347966780
0.625777580 0.505741180 0.440610570
0.626681740 0.718097830 0.309033090
0.680297860 0.782950480 0.428783560
0.398087190 0.462914850 0.407939630
0.357799330 0.454961720 0.595557310
0.426069010 0.566083410 0.285553600
0.577608020 0.373424010 0.432888600
0.590471560 0.386790410 0.624733820
0.592481290 0.260471190 0.304503800
0.216869060 0.495905980 0.405690700
0.236706560 0.575036960 0.370794680
0.269291130 0.540840380 0.176037650
0.275160180 0.370803380 0.365044770
0.312175870 0.374873720 0.272775860
0.253781440 0.377291650 0.254542810
0.123763290 0.459647560 0.198730860
0.134677870 0.436068580 0.311007780
0.172412280 0.412866510 0.225340070
0.187119500 0.582566500 0.129243810
0.117685290 0.579922450 0.321227510
0.381988810 0.554185150 0.284125580
0.374130710 0.595029290 0.442941930
0.483596240 0.452674500 0.404941050
0.452867450 0.408082620 0.252561550
0.352704520 0.360723980 0.473595720
0.426978520 0.384640410 0.545241550
0.326388190 0.474760660 0.583322780
0.374240450 0.488672190 0.637617670
0.468220000 0.564619400 0.297579200
0.379736000 0.601578860 0.335159590
0.639659900 0.645698760 0.533401600
0.697595370 0.643538510 0.464336890
0.594512510 0.624804010 0.291742030
0.579986830 0.612343820 0.623204290
0.582701900 0.511469900 0.531489540
0.538809690 0.605814750 0.493297320
0.581628800 0.827390150 0.434686910
0.584357810 0.783647710 0.537285190
0.550054080 0.753747630 0.448979460
0.632513690 0.755087440 0.266980690
0.678468110 0.811160840 0.483302350
0.634343620 0.417564640 0.314569580
0.664171670 0.400482710 0.469326500
0.516101460 0.290708170 0.376389120
0.549453020 0.366783010 0.264611800
0.519121890 0.418543820 0.560052980
0.535726910 0.298488490 0.550424860
0.594688490 0.435507540 0.642097430
0.619020690 0.357977820 0.642865400
0.616947770 0.271450730 0.260684180
0.601801550 0.221824580 0.344537010
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)
0.22739081 0.52468466 0.34667637
0.28045584 0.39394023 0.29943747
0.15030498 0.45322332 0.24852504
0.65893735 0.64753444 0.46628752
0.57401490 0.58440648 0.53941486
0.58288599 0.77643357 0.46438833
0.27985046 0.48697070 0.30403651
0.18141155 0.53322248 0.26635225
0.36762337 0.53303792 0.38018734
0.43857512 0.45422443 0.32846023
0.38448731 0.41642089 0.50720717
0.61548789 0.58465259 0.44572527
0.63594268 0.73237295 0.41769705
0.62532339 0.42242846 0.41395065
0.55821736 0.32282061 0.34423031
0.55437994 0.36788442 0.54168003
0.29432832 0.51810644 0.20619461
0.31547962 0.51382357 0.38183555
0.20627715 0.56068056 0.17346848
0.14616003 0.59324750 0.29469396
0.58271113 0.59092610 0.34796678
0.62577758 0.50574118 0.44061057
0.62668174 0.71809783 0.30903309
0.68029786 0.78295048 0.42878356
0.39808719 0.46291485 0.40793963
0.35779933 0.45496172 0.59555731
0.42606901 0.56608341 0.28555360
0.57760802 0.37342401 0.43288860
0.59047156 0.38679041 0.62473382
0.59248129 0.26047119 0.30450380
0.21686906 0.49590598 0.40569070
0.23670656 0.57503696 0.37079468
0.26929113 0.54084038 0.17603765
0.27516018 0.37080338 0.36504477
0.31217587 0.37487372 0.27277586
0.25378144 0.37729165 0.25454281
0.12376329 0.45964756 0.19873086
0.13467787 0.43606858 0.31100778
0.17241228 0.41286651 0.22534007
0.18711950 0.58256650 0.12924381
0.11768529 0.57992245 0.32122751
0.38198881 0.55418515 0.28412558
0.37413071 0.59502929 0.44294193
0.48359624 0.45267450 0.40494105
0.45286745 0.40808262 0.25256155
0.35270452 0.36072398 0.47359572
0.42697852 0.38464041 0.54524155
0.32638819 0.47476066 0.58332278
0.37424045 0.48867219 0.63761767
0.46822000 0.56461940 0.29757920
0.37973600 0.60157886 0.33515959
0.63965990 0.64569876 0.53340160
0.69759537 0.64353851 0.46433689
0.59451251 0.62480401 0.29174203
0.57998683 0.61234382 0.62320429
0.58270190 0.51146990 0.53148954
0.53880969 0.60581475 0.49329732
0.58162880 0.82739015 0.43468691
0.58435781 0.78364771 0.53728519
0.55005408 0.75374763 0.44897946
0.63251369 0.75508744 0.26698069
0.67846811 0.81116084 0.48330235
0.63434362 0.41756464 0.31456958
0.66417167 0.40048271 0.46932650
0.51610146 0.29070817 0.37638912
0.54945302 0.36678301 0.26461180
0.51912189 0.41854382 0.56005298
0.53572691 0.29848849 0.55042486
0.59468849 0.43550754 0.64209743
0.61902069 0.35797782 0.64286540
0.61694777 0.27145073 0.26068418
0.60180155 0.22182458 0.34453701
position of ions in cartesian coordinates (Angst):
6.82172430 10.49369320 5.20014555
8.41367520 7.87880460 4.49156205
4.50914940 9.06446640 3.72787560
19.76812050 12.95068880 6.99431280
17.22044700 11.68812960 8.09122290
17.48657970 15.52867140 6.96582495
8.39551380 9.73941400 4.56054765
5.44234650 10.66444960 3.99528375
11.02870110 10.66075840 5.70281010
13.15725360 9.08448860 4.92690345
11.53461930 8.32841780 7.60810755
18.46463670 11.69305180 6.68587905
19.07828040 14.64745900 6.26545575
18.75970170 8.44856920 6.20925975
16.74652080 6.45641220 5.16345465
16.63139820 7.35768840 8.12520045
8.82984960 10.36212880 3.09291915
9.46438860 10.27647140 5.72753325
6.18831450 11.21361120 2.60202720
4.38480090 11.86495000 4.42040940
17.48133390 11.81852200 5.21950170
18.77332740 10.11482360 6.60915855
18.80045220 14.36195660 4.63549635
20.40893580 15.65900960 6.43175340
11.94261570 9.25829700 6.11909445
10.73397990 9.09923440 8.93335965
12.78207030 11.32166820 4.28330400
17.32824060 7.46848020 6.49332900
17.71414680 7.73580820 9.37100730
17.77443870 5.20942380 4.56755700
6.50607180 9.91811960 6.08536050
7.10119680 11.50073920 5.56192020
8.07873390 10.81680760 2.64056475
8.25480540 7.41606760 5.47567155
9.36527610 7.49747440 4.09163790
7.61344320 7.54583300 3.81814215
3.71289870 9.19295120 2.98096290
4.04033610 8.72137160 4.66511670
5.17236840 8.25733020 3.38010105
5.61358500 11.65133000 1.93865715
3.53055870 11.59844900 4.81841265
11.45966430 11.08370300 4.26188370
11.22392130 11.90058580 6.64412895
14.50788720 9.05349000 6.07411575
13.58602350 8.16165240 3.78842325
10.58113560 7.21447960 7.10393580
12.80935560 7.69280820 8.17862325
9.79164570 9.49521320 8.74984170
11.22721350 9.77344380 9.56426505
14.04660000 11.29238800 4.46368800
11.39208000 12.03157720 5.02739385
19.18979700 12.91397520 8.00102400
20.92786110 12.87077020 6.96505335
17.83537530 12.49608020 4.37613045
17.39960490 12.24687640 9.34806435
17.48105700 10.22939800 7.97234310
16.16429070 12.11629500 7.39945980
17.44886400 16.54780300 6.52030365
17.53073430 15.67295420 8.05927785
16.50162240 15.07495260 6.73469190
18.97541070 15.10174880 4.00471035
20.35404330 16.22321680 7.24953525
19.03030860 8.35129280 4.71854370
19.92515010 8.00965420 7.03989750
15.48304380 5.81416340 5.64583680
16.48359060 7.33566020 3.96917700
15.57365670 8.37087640 8.40079470
16.07180730 5.96976980 8.25637290
17.84065470 8.71015080 9.63146145
18.57062070 7.15955640 9.64298100
18.50843310 5.42901460 3.91026270
18.05404650 4.43649160 5.16805515
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2387
Maximum index for augmentation-charges 1427 (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) : 0.1413621E+04 (-0.4395502E+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 = 15049.55483585
-Hartree energ DENC = -20624.98599947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.29145281
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03438726
eigenvalues EBANDS = -1078.05530175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1413.62055236 eV
energy without entropy = 1413.65493962 energy(sigma->0) = 1413.63201478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1183768E+04 (-0.1111589E+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 = 15049.55483585
-Hartree energ DENC = -20624.98599947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.29145281
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02811103
eigenvalues EBANDS = -2261.88587673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.85247568 eV
energy without entropy = 229.82436465 energy(sigma->0) = 229.84310533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5701431E+03 (-0.5648107E+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 = 15049.55483585
-Hartree energ DENC = -20624.98599947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.29145281
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2832.01244425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.29060706 eV
energy without entropy = -340.30220287 energy(sigma->0) = -340.29447233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7352165E+02 (-0.7302266E+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 = 15049.55483585
-Hartree energ DENC = -20624.98599947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.29145281
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2905.53409705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81225987 eV
energy without entropy = -413.82385568 energy(sigma->0) = -413.81612514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1883294E+01 (-0.1877428E+01)
number of electron 184.0000067 magnetization
augmentation part 8.0303258 magnetization
Broyden mixing:
rms(total) = 0.40885E+01 rms(broyden)= 0.40860E+01
rms(prec ) = 0.42464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -20624.98599947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.29145281
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2907.41739077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69555358 eV
energy without entropy = -415.70714939 energy(sigma->0) = -415.69941885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4225605E+02 (-0.1428155E+02)
number of electron 184.0000062 magnetization
augmentation part 6.0502254 magnetization
Broyden mixing:
rms(total) = 0.19983E+01 rms(broyden)= 0.19974E+01
rms(prec ) = 0.20347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21037.01785430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.22071326
PAW double counting = 9818.18174602 -9672.25724169
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2472.37500185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.43950131 eV
energy without entropy = -373.45109712 energy(sigma->0) = -373.44336658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2916186E+01 (-0.1147795E+01)
number of electron 184.0000062 magnetization
augmentation part 5.8697896 magnetization
Broyden mixing:
rms(total) = 0.10081E+01 rms(broyden)= 0.10079E+01
rms(prec ) = 0.10339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
1.2507 1.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21153.09965286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.55388139
PAW double counting = 14033.07490324 -13887.53329905
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2359.32728566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.52331570 eV
energy without entropy = -370.53491151 energy(sigma->0) = -370.52718097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1384948E+01 (-0.1941040E+00)
number of electron 184.0000063 magnetization
augmentation part 5.9006175 magnetization
Broyden mixing:
rms(total) = 0.42716E+00 rms(broyden)= 0.42712E+00
rms(prec ) = 0.44522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
2.2226 1.0375 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21230.14773755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.54467332
PAW double counting = 16198.36800272 -16053.00282382
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2284.70861973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.13836780 eV
energy without entropy = -369.14996361 energy(sigma->0) = -369.14223307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5057951E+00 (-0.6336945E-01)
number of electron 184.0000062 magnetization
augmentation part 5.9049805 magnetization
Broyden mixing:
rms(total) = 0.10189E+00 rms(broyden)= 0.10183E+00
rms(prec ) = 0.12143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
2.2796 1.0933 1.0933 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21305.47337677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.05543207
PAW double counting = 17683.19652886 -17537.99506152
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2212.22423261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.63257272 eV
energy without entropy = -368.64416853 energy(sigma->0) = -368.63643799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6744316E-01 (-0.1085363E-01)
number of electron 184.0000062 magnetization
augmentation part 5.8864071 magnetization
Broyden mixing:
rms(total) = 0.69078E-01 rms(broyden)= 0.69059E-01
rms(prec ) = 0.85689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
2.2324 1.5305 0.8878 1.1175 1.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21330.27943122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.75845533
PAW double counting = 17766.41218023 -17621.19869529
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2188.06577587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56512956 eV
energy without entropy = -368.57672538 energy(sigma->0) = -368.56899483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3260338E-01 (-0.3416776E-02)
number of electron 184.0000063 magnetization
augmentation part 5.8823761 magnetization
Broyden mixing:
rms(total) = 0.40711E-01 rms(broyden)= 0.40697E-01
rms(prec ) = 0.56626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
2.2852 2.2852 0.9558 0.9558 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21349.77140079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.08536151
PAW double counting = 17754.35860711 -17609.07431862
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2168.93891265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.53252619 eV
energy without entropy = -368.54412200 energy(sigma->0) = -368.53639146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1867913E-01 (-0.1451552E-02)
number of electron 184.0000062 magnetization
augmentation part 5.8821168 magnetization
Broyden mixing:
rms(total) = 0.21650E-01 rms(broyden)= 0.21644E-01
rms(prec ) = 0.35857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.5579 2.5579 1.1224 1.1224 0.9946 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21369.07138819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.38827383
PAW double counting = 17721.25623722 -17575.93060869
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2149.96449848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.51384706 eV
energy without entropy = -368.52544287 energy(sigma->0) = -368.51771233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2343845E-02 (-0.1306617E-02)
number of electron 184.0000062 magnetization
augmentation part 5.8791851 magnetization
Broyden mixing:
rms(total) = 0.14921E-01 rms(broyden)= 0.14916E-01
rms(prec ) = 0.24349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.9265 2.5699 1.2449 1.2449 0.9965 0.9965 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21386.73756222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.63017794
PAW double counting = 17703.24935707 -17557.89792069
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2132.56369257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.51150321 eV
energy without entropy = -368.52309902 energy(sigma->0) = -368.51536848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7725866E-02 (-0.6510409E-03)
number of electron 184.0000062 magnetization
augmentation part 5.8806654 magnetization
Broyden mixing:
rms(total) = 0.11050E-01 rms(broyden)= 0.11044E-01
rms(prec ) = 0.17307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
3.5575 2.4937 1.5290 1.1890 1.1890 0.9924 0.9924 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21397.60536685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.70862857
PAW double counting = 17678.36484251 -17532.99708015
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.79839042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.51922908 eV
energy without entropy = -368.53082489 energy(sigma->0) = -368.52309435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1103992E-01 (-0.3702305E-03)
number of electron 184.0000062 magnetization
augmentation part 5.8789744 magnetization
Broyden mixing:
rms(total) = 0.65595E-02 rms(broyden)= 0.65564E-02
rms(prec ) = 0.10271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
5.0142 2.5841 2.2883 1.0884 1.0147 1.0147 1.0155 1.0155 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21408.61413678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.80565579
PAW double counting = 17670.35369083 -17524.98085292
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2110.90276318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.53026900 eV
energy without entropy = -368.54186481 energy(sigma->0) = -368.53413427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9046275E-02 (-0.2734516E-03)
number of electron 184.0000062 magnetization
augmentation part 5.8780505 magnetization
Broyden mixing:
rms(total) = 0.44338E-02 rms(broyden)= 0.44307E-02
rms(prec ) = 0.61754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.6829 2.5631 2.4616 1.0970 1.0970 1.0288 1.0288 1.0706 0.9826 0.9307
0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21416.05599313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.84541223
PAW double counting = 17667.00779459 -17521.63215659
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2103.51250964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.53931527 eV
energy without entropy = -368.55091108 energy(sigma->0) = -368.54318054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8604777E-02 (-0.1082680E-03)
number of electron 184.0000062 magnetization
augmentation part 5.8788335 magnetization
Broyden mixing:
rms(total) = 0.38275E-02 rms(broyden)= 0.38246E-02
rms(prec ) = 0.48129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
5.9201 2.8553 2.4656 1.3140 1.3140 0.9592 0.9592 1.0474 1.0506 1.0506
0.8821 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21418.31283448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.84356553
PAW double counting = 17672.36471358 -17526.98793283
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2101.26356911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.54792005 eV
energy without entropy = -368.55951586 energy(sigma->0) = -368.55178532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6785315E-02 (-0.3509904E-04)
number of electron 184.0000062 magnetization
augmentation part 5.8784342 magnetization
Broyden mixing:
rms(total) = 0.23932E-02 rms(broyden)= 0.23926E-02
rms(prec ) = 0.30730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8129
6.7465 3.2220 2.4254 2.0999 1.1962 1.1962 1.0358 1.0358 0.9226 0.8892
0.8892 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21419.39717485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.83776957
PAW double counting = 17679.84355563 -17534.46803732
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2100.17895566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.55470537 eV
energy without entropy = -368.56630118 energy(sigma->0) = -368.55857064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4519022E-02 (-0.2820823E-04)
number of electron 184.0000062 magnetization
augmentation part 5.8785454 magnetization
Broyden mixing:
rms(total) = 0.16542E-02 rms(broyden)= 0.16535E-02
rms(prec ) = 0.20494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
7.0345 3.6871 2.3796 2.3796 0.9771 0.9771 1.0724 1.0724 1.0780 1.0780
0.9512 0.9512 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.10747984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82971051
PAW double counting = 17682.69439164 -17537.31702829
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2099.46695567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.55922439 eV
energy without entropy = -368.57082020 energy(sigma->0) = -368.56308966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1927088E-02 (-0.8264431E-05)
number of electron 184.0000062 magnetization
augmentation part 5.8784029 magnetization
Broyden mixing:
rms(total) = 0.10927E-02 rms(broyden)= 0.10924E-02
rms(prec ) = 0.13854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
7.3794 3.7679 2.3794 2.3794 1.1384 1.1384 1.2336 1.2336 1.0029 1.0029
0.8926 0.9042 0.9042 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.32621576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82658980
PAW double counting = 17683.44638541 -17538.06909352
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2099.24695466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56115148 eV
energy without entropy = -368.57274729 energy(sigma->0) = -368.56501675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1041427E-02 (-0.3677653E-05)
number of electron 184.0000062 magnetization
augmentation part 5.8783197 magnetization
Broyden mixing:
rms(total) = 0.73447E-03 rms(broyden)= 0.73406E-03
rms(prec ) = 0.97427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
7.5649 4.3675 2.5089 2.5089 1.4433 1.4433 1.0358 1.0358 1.3231 1.0643
1.0643 0.9013 0.9074 0.9074 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.47431060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82512195
PAW double counting = 17682.18100985 -17536.80368335
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2099.09846801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56219290 eV
energy without entropy = -368.57378871 energy(sigma->0) = -368.56605817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1233326E-02 (-0.6034013E-05)
number of electron 184.0000062 magnetization
augmentation part 5.8782642 magnetization
Broyden mixing:
rms(total) = 0.52854E-03 rms(broyden)= 0.52834E-03
rms(prec ) = 0.63968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
7.9492 4.6418 2.5728 2.5728 1.9221 1.0957 1.0957 1.1945 1.1945 1.0465
1.0465 0.9651 0.9651 0.8957 0.8957 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.60848088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82443843
PAW double counting = 17681.57519224 -17536.19791146
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.96480181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56342623 eV
energy without entropy = -368.57502204 energy(sigma->0) = -368.56729150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2721037E-03 (-0.1007616E-05)
number of electron 184.0000062 magnetization
augmentation part 5.8782603 magnetization
Broyden mixing:
rms(total) = 0.38548E-03 rms(broyden)= 0.38532E-03
rms(prec ) = 0.47010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
8.1740 5.0306 2.6619 2.6619 1.8716 1.3783 1.3783 1.0535 1.0535 1.1551
1.1551 1.0027 1.0027 0.9100 0.9083 0.9083 0.9696 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.65912547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82413433
PAW double counting = 17681.32105273 -17535.94376929
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.91412789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56369833 eV
energy without entropy = -368.57529414 energy(sigma->0) = -368.56756360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2309374E-03 (-0.1001506E-05)
number of electron 184.0000062 magnetization
augmentation part 5.8783053 magnetization
Broyden mixing:
rms(total) = 0.30287E-03 rms(broyden)= 0.30268E-03
rms(prec ) = 0.35482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9136
8.3765 5.4294 2.9173 2.5408 2.1891 1.3388 1.3388 1.1029 1.1029 1.0120
1.0120 1.1951 1.1951 0.9422 0.9422 1.0085 0.9024 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.67503525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82358719
PAW double counting = 17681.26935326 -17535.89203738
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.89793435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56392927 eV
energy without entropy = -368.57552508 energy(sigma->0) = -368.56779454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1024354E-03 (-0.3629238E-06)
number of electron 184.0000062 magnetization
augmentation part 5.8782977 magnetization
Broyden mixing:
rms(total) = 0.16240E-03 rms(broyden)= 0.16232E-03
rms(prec ) = 0.20734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
8.4200 5.7418 3.2692 2.5342 2.2422 1.4258 1.4258 1.0737 1.0737 1.4314
1.0438 1.0438 1.1713 1.1713 0.9522 0.9522 0.9013 0.9013 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.70211146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82380529
PAW double counting = 17681.11273409 -17535.73551334
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.87108354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56403171 eV
energy without entropy = -368.57562752 energy(sigma->0) = -368.56789698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8443202E-04 (-0.3961712E-06)
number of electron 184.0000062 magnetization
augmentation part 5.8782880 magnetization
Broyden mixing:
rms(total) = 0.16690E-03 rms(broyden)= 0.16681E-03
rms(prec ) = 0.18772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
8.4646 6.1153 3.6068 2.5327 2.2688 1.8733 1.2629 1.2629 1.1341 1.1341
1.0480 1.0480 1.2174 1.2174 0.9448 0.9448 0.8932 0.8932 0.9608 0.9608
0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.71393928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82376646
PAW double counting = 17680.87063799 -17535.49342058
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.85929798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56411614 eV
energy without entropy = -368.57571195 energy(sigma->0) = -368.56798141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3585150E-04 (-0.1513721E-06)
number of electron 184.0000062 magnetization
augmentation part 5.8782881 magnetization
Broyden mixing:
rms(total) = 0.11533E-03 rms(broyden)= 0.11531E-03
rms(prec ) = 0.12906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
8.5469 6.4209 3.8866 2.5581 2.5581 2.0546 1.3447 1.3447 1.0749 1.0749
1.0580 1.0580 1.2031 1.2031 0.9541 0.9541 1.1069 1.1069 0.8998 0.8998
0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.72290689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82375339
PAW double counting = 17680.92989385 -17535.55264109
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.85038851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56415199 eV
energy without entropy = -368.57574780 energy(sigma->0) = -368.56801726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2071043E-04 (-0.1267002E-06)
number of electron 184.0000062 magnetization
augmentation part 5.8782892 magnetization
Broyden mixing:
rms(total) = 0.64748E-04 rms(broyden)= 0.64670E-04
rms(prec ) = 0.74010E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9610
8.6855 6.6003 4.1907 2.6182 2.6182 2.1233 1.2851 1.2851 1.3032 1.3032
1.0665 1.0665 1.0402 1.0402 1.1812 1.1812 0.9489 0.9489 0.8976 0.8976
0.9611 0.9611 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.72984201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82378513
PAW double counting = 17681.08580109 -17535.70853227
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.84352189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56417270 eV
energy without entropy = -368.57576851 energy(sigma->0) = -368.56803797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8928626E-05 (-0.4788104E-07)
number of electron 184.0000062 magnetization
augmentation part 5.8782892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15049.55483585
-Hartree energ DENC = -21420.73412925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.82377669
PAW double counting = 17681.07232605 -17535.69504282
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2098.83924954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56418163 eV
energy without entropy = -368.57577744 energy(sigma->0) = -368.56804690
--------------------------------------------------------------------------------------------------------
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 -57.5543 2 -57.6201 3 -58.0104 4 -58.0077 5 -58.3317
6 -58.0117 7 -93.1409 8 -93.4720 9 -93.3522 10 -94.0610
11 -93.2928 12 -93.1402 13 -93.8142 14 -93.4378 15 -92.9733
16 -92.8897 17 -79.5032 18 -79.7465 19 -80.4897 20 -80.2702
21 -78.7857 22 -79.6729 23 -80.2842 24 -80.2037 25 -72.4501
26 -72.6916 27 -71.5122 28 -72.1481 29 -72.4905 30 -72.4415
31 -41.7765 32 -41.6209 33 -43.4547 34 -41.3992 35 -41.4011
36 -41.4998 37 -41.8217 38 -41.8479 39 -41.7902 40 -44.6842
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66 -39.7854 67 -39.6776 68 -39.9335 69 -43.1307 70 -42.7198
71 -43.2222 72 -43.1487
E-fermi : -3.5864 XC(G=0): -1.0441 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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129 1.0482 -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
10.179 13.536 0.001 0.003 -0.001 -0.003 -0.009 0.002
13.536 17.999 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
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0.002 0.002 0.005 -0.002 8.428 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
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0.076 -0.056 1.595 -0.005 -0.009 0.139 -0.003 0.005
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-0.001 0.001 0.005 -0.001 0.127 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 4214.79322 4606.12949 6228.61974 479.32708 -550.74969 1061.16330
Hartree 6190.69438 6788.74367 8441.30155 467.65915 -498.51662 1059.32698
E(xc) -715.88668 -716.87025 -716.39391 -0.03217 -0.42364 -0.20777
Local -12385.59245-13393.20219-16644.88795 -949.75564 1027.07402 -2122.72278
n-local -51.56147 -49.88083 -51.63914 -1.78621 4.20561 -1.13237
augment 9.80990 10.35692 8.80204 -0.18275 1.05223 -0.27571
Kinetic 2704.48861 2709.76011 2692.39569 8.75406 16.00696 -3.46217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4917469 -32.2003362 -29.0392414 3.9835186 -1.3511365 -7.3105279
in kB -3.6479347 -5.7322943 -5.1695571 0.7091448 -0.2405289 -1.3014180
external PRESSURE = -4.8499287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.82172 10.49369 5.20015 -0.227030 -0.023822 0.028572
8.41368 7.87880 4.49156 -0.003036 -0.009835 0.023542
4.50915 9.06447 3.72788 -0.023302 -0.025045 -0.003447
19.76812 12.95069 6.99431 -0.816723 0.854229 0.440532
17.22045 11.68813 8.09122 -1.335354 -0.503273 0.610362
17.48658 15.52867 6.96582 0.489857 -0.114906 -0.054446
8.39551 9.73941 4.56055 0.380529 0.281413 0.462390
5.44235 10.66445 3.99528 -0.069904 -0.129538 0.007735
11.02870 10.66076 5.70281 0.652064 1.515314 1.997330
13.15725 9.08449 4.92690 3.146130 3.273632 1.890173
11.53462 8.32842 7.60811 0.077750 -1.141180 -0.518529
18.46464 11.69305 6.68588 -1.978953 0.101896 -2.523713
19.07828 14.64746 6.26546 0.134664 -0.512669 0.154445
18.75970 8.44857 6.20926 0.293216 1.219099 -0.080025
16.74652 6.45641 5.16345 -0.250580 0.505656 -0.206196
16.63140 7.35769 8.12520 -0.501195 -0.071511 -0.620907
8.82985 10.36213 3.09292 -0.339624 0.055061 -0.104520
9.46439 10.27647 5.72753 -1.162506 -0.666373 -0.108992
6.18831 11.21361 2.60203 -0.303064 0.219232 -0.439672
4.38480 11.86495 4.42041 -0.743829 0.088649 0.242186
17.48133 11.81852 5.21950 2.189796 2.854708 -1.986162
18.77333 10.11482 6.60916 1.068385 -3.140441 -0.421715
18.80045 14.36196 4.63550 0.467580 0.711538 -0.395430
20.40894 15.65901 6.43175 -0.502896 0.782146 0.766853
11.94262 9.25830 6.11909 -1.022589 -0.926074 0.762395
10.73398 9.09923 8.93336 -0.205240 1.215628 0.159561
12.78207 11.32167 4.28330 4.768772 -2.968934 1.873761
17.32824 7.46848 6.49333 0.284182 0.296453 0.267148
17.71415 7.73581 9.37101 2.164700 -1.044019 1.043804
17.77444 5.20942 4.56756 -0.144504 -0.162884 0.326565
6.50607 9.91812 6.08536 -0.082078 -0.001779 0.004706
7.10120 11.50074 5.56192 -0.022404 -0.083328 -0.068288
8.07873 10.81681 2.64056 0.249111 -0.095806 0.086800
8.25481 7.41607 5.47567 -0.021180 0.019934 0.030472
9.36528 7.49747 4.09164 -0.007359 0.049272 -0.022306
7.61344 7.54583 3.81814 -0.059835 -0.142174 -0.080024
3.71290 9.19295 2.98096 -0.046727 -0.038563 -0.048169
4.04034 8.72137 4.66512 0.010123 0.012326 -0.025901
5.17237 8.25733 3.38010 -0.010811 0.032776 -0.007945
5.61359 11.65133 1.93866 0.308727 -0.205411 0.311218
3.53056 11.59845 4.81841 0.420976 0.159604 -0.203806
11.45966 11.08370 4.26188 -0.047816 1.241980 -1.850705
11.22392 11.90059 6.64413 -0.171035 -1.029116 0.370941
14.50789 9.05349 6.07412 -1.489522 -0.118132 -2.016409
13.58602 8.16165 3.78842 -0.849529 0.180296 0.232333
10.58114 7.21448 7.10394 0.454871 0.597195 0.434961
12.80936 7.69281 8.17862 -0.477031 0.416061 -0.395867
9.79165 9.49521 8.74984 0.561200 -0.354579 0.082284
11.22721 9.77344 9.56427 -0.269522 -0.760711 -0.717167
14.04660 11.29239 4.46369 -2.840914 -0.028728 -1.240115
11.39208 12.03158 5.02739 -0.557074 -0.604869 -1.163748
19.18980 12.91398 8.00102 2.064817 0.733296 -0.157385
20.92786 12.87077 6.96505 -2.041247 0.074715 0.203451
17.83538 12.49608 4.37613 -1.181693 -2.461468 3.748171
17.39960 12.24688 9.34806 -0.726746 -1.858869 -4.029870
17.48106 10.22940 7.97234 -1.722911 4.059951 1.158714
16.16429 12.11630 7.39946 2.598476 -1.563282 2.666626
17.44886 16.54780 6.52030 0.183941 -0.276628 0.039109
17.53073 15.67295 8.05928 0.039459 -0.067790 -0.047526
16.50162 15.07495 6.73469 0.477937 -0.213102 -0.034716
18.97541 15.10175 4.00471 -0.157445 -0.538083 0.543432
20.35404 16.22322 7.24954 0.168871 -0.489308 -0.925948
19.03031 8.35129 4.71854 -0.038625 -0.051738 0.418580
19.92515 8.00965 7.03990 -0.134886 -0.235095 -0.161370
15.48304 5.81416 5.64584 0.128079 0.042802 0.045492
16.48359 7.33566 3.96918 0.052281 -0.157913 0.211228
15.57366 8.37088 8.40079 -0.118332 -0.031436 -0.309194
16.07181 5.96977 8.25637 0.153832 0.126399 0.010536
17.84065 8.71015 9.63146 -0.032444 0.033535 0.125818
18.57062 7.15956 9.64298 -1.473749 1.009403 -0.562593
18.50843 5.42901 3.91026 0.236988 0.108331 -0.236382
18.05405 4.43649 5.16806 -0.016072 -0.024123 -0.013041
-----------------------------------------------------------------------------------
total drift: 0.022573 -0.001367 -0.011683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -368.5641816282 eV
energy without entropy= -368.5757774389 energy(sigma->0) = -368.56804690
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.508 0.013 2.194
2 0.672 1.508 0.017 2.198
3 0.672 1.505 0.017 2.193
4 0.664 1.422 0.012 2.099
5 0.659 1.244 0.008 1.911
6 0.668 1.470 0.017 2.155
7 0.672 0.967 0.331 1.970
8 0.675 0.974 0.328 1.977
9 0.648 0.995 0.332 1.975
10 0.689 0.815 0.151 1.655
11 0.673 0.937 0.210 1.820
12 0.669 0.934 0.331 1.935
13 0.665 0.901 0.286 1.853
14 0.668 0.915 0.239 1.821
15 0.677 0.971 0.231 1.879
16 0.680 0.983 0.240 1.903
17 1.245 2.944 0.010 4.199
18 1.244 2.971 0.006 4.221
19 1.242 2.947 0.010 4.199
20 1.245 2.943 0.010 4.198
21 1.254 2.828 0.006 4.089
22 1.236 2.973 0.004 4.213
23 1.245 2.934 0.010 4.188
24 1.250 2.918 0.010 4.178
25 0.981 2.187 0.007 3.175
26 0.969 2.194 0.013 3.176
27 1.087 1.819 0.006 2.913
28 0.975 2.171 0.006 3.151
29 0.962 2.224 0.013 3.199
30 0.965 2.238 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.157
41 0.152 0.005 0.000 0.158
42 0.124 0.003 0.000 0.127
43 0.143 0.001 0.000 0.143
44 0.127 0.000 0.000 0.127
45 0.141 0.001 0.000 0.141
46 0.146 0.001 0.000 0.146
47 0.145 0.001 0.000 0.146
48 0.156 0.004 0.000 0.160
49 0.153 0.003 0.000 0.157
50 0.118 0.001 0.000 0.120
51 0.120 0.002 0.000 0.122
52 0.149 0.002 0.000 0.151
53 0.144 0.002 0.000 0.146
54 0.116 0.003 0.000 0.119
55 0.120 0.001 0.000 0.121
56 0.112 0.001 0.000 0.113
57 0.124 0.001 0.000 0.125
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.164
60 0.159 0.002 0.000 0.161
61 0.149 0.005 0.000 0.155
62 0.148 0.005 0.000 0.154
63 0.149 0.001 0.000 0.149
64 0.151 0.001 0.000 0.152
65 0.151 0.001 0.000 0.151
66 0.149 0.001 0.000 0.150
67 0.151 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.149 0.003 0.000 0.152
71 0.163 0.004 0.000 0.167
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 32.81 54.43 2.90 90.14
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 658.841
User time (sec): 587.149
System time (sec): 71.691
Elapsed time (sec): 658.896
Maximum memory used (kb): 1292616.
Average memory used (kb): N/A
Minor page faults: 350967
Major page faults: 0
Voluntary context switches: 11961