iterations/neb0_image01_iter51_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 08:47:49
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 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 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)
0.202620030 0.529266020 0.305258430
0.254356110 0.398649900 0.257008510
0.124179650 0.458039750 0.206968810
0.657708300 0.637140180 0.507057930
0.561019520 0.578826740 0.508651210
0.607683320 0.773993080 0.506550100
0.256447120 0.491865400 0.263533280
0.155881790 0.537578720 0.224572800
0.348022850 0.541397570 0.339816410
0.437285570 0.476810170 0.340937050
0.362375040 0.424262910 0.464282140
0.618235480 0.572955890 0.459625020
0.655343170 0.723563680 0.461839770
0.648629220 0.420386290 0.456057520
0.583545010 0.319178270 0.385190220
0.578480420 0.364337790 0.580086740
0.268836240 0.524354120 0.165258650
0.296705540 0.511937820 0.333982850
0.180191650 0.563157260 0.129993140
0.120732630 0.598558000 0.252561430
0.616050390 0.580991170 0.349879290
0.638383540 0.498425400 0.484090970
0.652073840 0.712311790 0.351380750
0.702731360 0.765713630 0.477477950
0.382859780 0.478768890 0.381848560
0.332950160 0.461746960 0.549658540
0.459410490 0.556348760 0.347383640
0.603192440 0.368294280 0.473728970
0.613523170 0.383339700 0.667388260
0.618378920 0.256402920 0.347585890
0.190899560 0.500824800 0.363831660
0.210535730 0.580167480 0.329181750
0.243531760 0.545434600 0.134843570
0.249155650 0.375564040 0.322742690
0.286052200 0.379548560 0.230311190
0.227557460 0.381820240 0.212232470
0.097711770 0.464504310 0.156881590
0.108541990 0.440554300 0.269157820
0.146395830 0.417997890 0.183390000
0.161661530 0.586778040 0.087264490
0.092160720 0.585933370 0.277971180
0.364494610 0.561632240 0.250296080
0.346642540 0.600064520 0.400830100
0.461005620 0.424023190 0.392988570
0.439156300 0.459558400 0.244204200
0.330975900 0.375166690 0.423638700
0.401879940 0.389884750 0.503388960
0.301366980 0.478096830 0.538290810
0.348802350 0.492614480 0.593454300
0.482151680 0.571465010 0.300986880
0.465320470 0.578791820 0.406829400
0.653775150 0.638558700 0.580147590
0.691811280 0.618628350 0.494199820
0.628249920 0.623261110 0.327674070
0.560820080 0.569242230 0.580904680
0.538962090 0.541761680 0.477056560
0.546408990 0.628620370 0.497420350
0.606869590 0.824533830 0.477388050
0.609905930 0.779493520 0.579554430
0.575501590 0.749939120 0.491901670
0.659440180 0.749991430 0.313436900
0.703143080 0.800145770 0.522880460
0.660114040 0.415304400 0.359209970
0.687835160 0.399703680 0.510869460
0.541704760 0.287377230 0.418006150
0.575399020 0.361895150 0.305500150
0.540975180 0.413204840 0.586563020
0.561641460 0.294624570 0.591563120
0.620067770 0.432171220 0.681513650
0.640674480 0.354546420 0.680438360
0.642793150 0.267206450 0.302968800
0.627751590 0.218064390 0.388239690
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)
0.20262003 0.52926602 0.30525843
0.25435611 0.39864990 0.25700851
0.12417965 0.45803975 0.20696881
0.65770830 0.63714018 0.50705793
0.56101952 0.57882674 0.50865121
0.60768332 0.77399308 0.50655010
0.25644712 0.49186540 0.26353328
0.15588179 0.53757872 0.22457280
0.34802285 0.54139757 0.33981641
0.43728557 0.47681017 0.34093705
0.36237504 0.42426291 0.46428214
0.61823548 0.57295589 0.45962502
0.65534317 0.72356368 0.46183977
0.64862922 0.42038629 0.45605752
0.58354501 0.31917827 0.38519022
0.57848042 0.36433779 0.58008674
0.26883624 0.52435412 0.16525865
0.29670554 0.51193782 0.33398285
0.18019165 0.56315726 0.12999314
0.12073263 0.59855800 0.25256143
0.61605039 0.58099117 0.34987929
0.63838354 0.49842540 0.48409097
0.65207384 0.71231179 0.35138075
0.70273136 0.76571363 0.47747795
0.38285978 0.47876889 0.38184856
0.33295016 0.46174696 0.54965854
0.45941049 0.55634876 0.34738364
0.60319244 0.36829428 0.47372897
0.61352317 0.38333970 0.66738826
0.61837892 0.25640292 0.34758589
0.19089956 0.50082480 0.36383166
0.21053573 0.58016748 0.32918175
0.24353176 0.54543460 0.13484357
0.24915565 0.37556404 0.32274269
0.28605220 0.37954856 0.23031119
0.22755746 0.38182024 0.21223247
0.09771177 0.46450431 0.15688159
0.10854199 0.44055430 0.26915782
0.14639583 0.41799789 0.18339000
0.16166153 0.58677804 0.08726449
0.09216072 0.58593337 0.27797118
0.36449461 0.56163224 0.25029608
0.34664254 0.60006452 0.40083010
0.46100562 0.42402319 0.39298857
0.43915630 0.45955840 0.24420420
0.33097590 0.37516669 0.42363870
0.40187994 0.38988475 0.50338896
0.30136698 0.47809683 0.53829081
0.34880235 0.49261448 0.59345430
0.48215168 0.57146501 0.30098688
0.46532047 0.57879182 0.40682940
0.65377515 0.63855870 0.58014759
0.69181128 0.61862835 0.49419982
0.62824992 0.62326111 0.32767407
0.56082008 0.56924223 0.58090468
0.53896209 0.54176168 0.47705656
0.54640899 0.62862037 0.49742035
0.60686959 0.82453383 0.47738805
0.60990593 0.77949352 0.57955443
0.57550159 0.74993912 0.49190167
0.65944018 0.74999143 0.31343690
0.70314308 0.80014577 0.52288046
0.66011404 0.41530440 0.35920997
0.68783516 0.39970368 0.51086946
0.54170476 0.28737723 0.41800615
0.57539902 0.36189515 0.30550015
0.54097518 0.41320484 0.58656302
0.56164146 0.29462457 0.59156312
0.62006777 0.43217122 0.68151365
0.64067448 0.35454642 0.68043836
0.64279315 0.26720645 0.30296880
0.62775159 0.21806439 0.38823969
position of ions in cartesian coordinates (Angst):
6.07860090 10.58532040 4.57887645
7.63068330 7.97299800 3.85512765
3.72538950 9.16079500 3.10453215
19.73124900 12.74280360 7.60586895
16.83058560 11.57653480 7.62976815
18.23049960 15.47986160 7.59825150
7.69341360 9.83730800 3.95299920
4.67645370 10.75157440 3.36859200
10.44068550 10.82795140 5.09724615
13.11856710 9.53620340 5.11405575
10.87125120 8.48525820 6.96423210
18.54706440 11.45911780 6.89437530
19.66029510 14.47127360 6.92759655
19.45887660 8.40772580 6.84086280
17.50635030 6.38356540 5.77785330
17.35441260 7.28675580 8.70130110
8.06508720 10.48708240 2.47887975
8.90116620 10.23875640 5.00974275
5.40574950 11.26314520 1.94989710
3.62197890 11.97116000 3.78842145
18.48151170 11.61982340 5.24818935
19.15150620 9.96850800 7.26136455
19.56221520 14.24623580 5.27071125
21.08194080 15.31427260 7.16216925
11.48579340 9.57537780 5.72772840
9.98850480 9.23493920 8.24487810
13.78231470 11.12697520 5.21075460
18.09577320 7.36588560 7.10593455
18.40569510 7.66679400 10.01082390
18.55136760 5.12805840 5.21378835
5.72698680 10.01649600 5.45747490
6.31607190 11.60334960 4.93772625
7.30595280 10.90869200 2.02265355
7.47466950 7.51128080 4.84114035
8.58156600 7.59097120 3.45466785
6.82672380 7.63640480 3.18348705
2.93135310 9.29008620 2.35322385
3.25625970 8.81108600 4.03736730
4.39187490 8.35995780 2.75085000
4.84984590 11.73556080 1.30896735
2.76482160 11.71866740 4.16956770
10.93483830 11.23264480 3.75444120
10.39927620 12.00129040 6.01245150
13.83016860 8.48046380 5.89482855
13.17468900 9.19116800 3.66306300
9.92927700 7.50333380 6.35458050
12.05639820 7.79769500 7.55083440
9.04100940 9.56193660 8.07436215
10.46407050 9.85228960 8.90181450
14.46455040 11.42930020 4.51480320
13.95961410 11.57583640 6.10244100
19.61325450 12.77117400 8.70221385
20.75433840 12.37256700 7.41299730
18.84749760 12.46522220 4.91511105
16.82460240 11.38484460 8.71357020
16.16886270 10.83523360 7.15584840
16.39226970 12.57240740 7.46130525
18.20608770 16.49067660 7.16082075
18.29717790 15.58987040 8.69331645
17.26504770 14.99878240 7.37852505
19.78320540 14.99982860 4.70155350
21.09429240 16.00291540 7.84320690
19.80342120 8.30608800 5.38814955
20.63505480 7.99407360 7.66304190
16.25114280 5.74754460 6.27009225
17.26197060 7.23790300 4.58250225
16.22925540 8.26409680 8.79844530
16.84924380 5.89249140 8.87344680
18.60203310 8.64342440 10.22270475
19.22023440 7.09092840 10.20657540
19.28379450 5.34412900 4.54453200
18.83254770 4.36128780 5.82359535
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2380
Maximum index for augmentation-charges 1420 (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) : 0.1447167E+04 (-0.4419103E+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 = 13791.65574187
-Hartree energ DENC = -19310.62261527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70080896
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02217933
eigenvalues EBANDS = -1103.43883584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.16723124 eV
energy without entropy = 1447.14505191 energy(sigma->0) = 1447.15983813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219355E+04 (-0.1142281E+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 = 13791.65574187
-Hartree energ DENC = -19310.62261527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70080896
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01769569
eigenvalues EBANDS = -2322.78908884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.81249459 eV
energy without entropy = 227.79479890 energy(sigma->0) = 227.80659603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906583E+03 (-0.5872601E+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 = 13791.65574187
-Hartree energ DENC = -19310.62261527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70080896
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02802717
eigenvalues EBANDS = -2913.45770905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84579414 eV
energy without entropy = -362.87382131 energy(sigma->0) = -362.85513653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7064936E+02 (-0.7037993E+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 = 13791.65574187
-Hartree energ DENC = -19310.62261527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70080896
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03902472
eigenvalues EBANDS = -2984.11806754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49515507 eV
energy without entropy = -433.53417979 energy(sigma->0) = -433.50816331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585435E+01 (-0.1583081E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2853908 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -19310.62261527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70080896
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929301
eigenvalues EBANDS = -2985.70377098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08059022 eV
energy without entropy = -435.11988323 energy(sigma->0) = -435.09368789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598542E+02 (-0.1480126E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3919327 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -19739.43068516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01722034
PAW double counting = 10120.52421118 -9975.03073872
entropy T*S EENTRO = 0.04626521
eigenvalues EBANDS = -2531.11889526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09517496 eV
energy without entropy = -389.14144016 energy(sigma->0) = -389.11059669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475944E+01 (-0.1334237E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0990185 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -19882.13858961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24115089
PAW double counting = 15012.26297532 -14867.49080127
entropy T*S EENTRO = 0.03014138
eigenvalues EBANDS = -2392.42155532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61923116 eV
energy without entropy = -385.64937254 energy(sigma->0) = -385.62927829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471247E+01 (-0.2106390E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1957617 magnetization
Broyden mixing:
rms(total) = 0.43026E+00 rms(broyden)= 0.43019E+00
rms(prec ) = 0.44972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.2787 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -19955.22973840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23138340
PAW double counting = 17228.39112983 -17083.82809748
entropy T*S EENTRO = 0.03882439
eigenvalues EBANDS = -2321.64893380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14798459 eV
energy without entropy = -384.18680898 energy(sigma->0) = -384.16092606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5462153E+00 (-0.1539392E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1675353 magnetization
Broyden mixing:
rms(total) = 0.13102E+00 rms(broyden)= 0.13087E+00
rms(prec ) = 0.14993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.2948 1.0753 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20038.19714033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44581893
PAW double counting = 18911.18180731 -18766.92721568
entropy T*S EENTRO = 0.02423280
eigenvalues EBANDS = -2242.02671982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60176934 eV
energy without entropy = -383.62600214 energy(sigma->0) = -383.60984694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6510674E-01 (-0.2960028E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1590368 magnetization
Broyden mixing:
rms(total) = 0.10568E+00 rms(broyden)= 0.10548E+00
rms(prec ) = 0.12246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.3105 1.0865 1.0305 0.7469 0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20054.67263819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87018869
PAW double counting = 18969.80252459 -18825.51755131
entropy T*S EENTRO = 0.03620151
eigenvalues EBANDS = -2225.95283535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53666260 eV
energy without entropy = -383.57286411 energy(sigma->0) = -383.54872977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2147066E-01 (-0.2647370E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1546541 magnetization
Broyden mixing:
rms(total) = 0.10007E+00 rms(broyden)= 0.99856E-01
rms(prec ) = 0.11780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.2519 1.0961 1.0961 1.3064 0.9236 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20063.02692396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05906980
PAW double counting = 18990.24335556 -18845.93533163
entropy T*S EENTRO = 0.04163629
eigenvalues EBANDS = -2217.79444546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51519194 eV
energy without entropy = -383.55682823 energy(sigma->0) = -383.52907070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1984312E-01 (-0.2688946E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1584011 magnetization
Broyden mixing:
rms(total) = 0.94444E-01 rms(broyden)= 0.94164E-01
rms(prec ) = 0.10795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.0963 1.8378 1.0643 1.0643 0.7273 0.7273 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20077.45688969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27782758
PAW double counting = 18973.03962174 -18828.67390846
entropy T*S EENTRO = 0.04423560
eigenvalues EBANDS = -2203.62368305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49534882 eV
energy without entropy = -383.53958442 energy(sigma->0) = -383.51009402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1929397E-01 (-0.1763649E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1539960 magnetization
Broyden mixing:
rms(total) = 0.69500E-01 rms(broyden)= 0.69201E-01
rms(prec ) = 0.82306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.1740 2.1740 1.0915 1.0915 0.7547 0.7547 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20087.21930600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46001262
PAW double counting = 18965.24295788 -18820.85451557
entropy T*S EENTRO = 0.04618525
eigenvalues EBANDS = -2194.04883649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47605485 eV
energy without entropy = -383.52224010 energy(sigma->0) = -383.49144993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1287257E-01 (-0.3138239E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1522714 magnetization
Broyden mixing:
rms(total) = 0.40540E-01 rms(broyden)= 0.40399E-01
rms(prec ) = 0.50857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
2.6177 2.6177 1.0969 1.0969 0.9013 0.9013 0.8481 0.3918 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20100.18463693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67837186
PAW double counting = 18959.37963240 -18814.96180977
entropy T*S EENTRO = 0.04427456
eigenvalues EBANDS = -2181.31646187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46318228 eV
energy without entropy = -383.50745684 energy(sigma->0) = -383.47794047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2518954E-02 (-0.1634973E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1495080 magnetization
Broyden mixing:
rms(total) = 0.28015E-01 rms(broyden)= 0.27870E-01
rms(prec ) = 0.34824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.8556 2.6371 1.1303 1.1303 1.0423 0.8892 0.8892 0.5228 0.4202 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20117.83780028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93720841
PAW double counting = 18938.67778178 -18794.22598361
entropy T*S EENTRO = 0.04520274
eigenvalues EBANDS = -2163.95451984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46066333 eV
energy without entropy = -383.50586607 energy(sigma->0) = -383.47573091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4627731E-02 (-0.7671216E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1486749 magnetization
Broyden mixing:
rms(total) = 0.19416E-01 rms(broyden)= 0.19384E-01
rms(prec ) = 0.25117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
3.3153 2.5388 1.1377 1.1377 0.9470 0.9470 1.0084 0.7286 0.7286 0.4000
0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20124.29934808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00568597
PAW double counting = 18925.95840789 -18781.50080838
entropy T*S EENTRO = 0.04687548
eigenvalues EBANDS = -2157.57355140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46529106 eV
energy without entropy = -383.51216653 energy(sigma->0) = -383.48091622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7003014E-02 (-0.2874748E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1479400 magnetization
Broyden mixing:
rms(total) = 0.16189E-01 rms(broyden)= 0.16152E-01
rms(prec ) = 0.20408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
3.5544 2.5110 1.2122 1.2122 1.2007 1.0101 1.0101 0.7744 0.7744 0.5536
0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20131.35337154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06341634
PAW double counting = 18910.61242921 -18766.14715079
entropy T*S EENTRO = 0.04934714
eigenvalues EBANDS = -2150.59441189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47229407 eV
energy without entropy = -383.52164121 energy(sigma->0) = -383.48874312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7335964E-02 (-0.2972072E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1473444 magnetization
Broyden mixing:
rms(total) = 0.11816E-01 rms(broyden)= 0.11794E-01
rms(prec ) = 0.15229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
3.7265 2.5750 1.5060 1.5060 1.0711 1.0711 1.0060 1.0060 0.8324 0.8324
0.5751 0.4072 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20136.33621937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09652709
PAW double counting = 18905.11262447 -18760.64714066
entropy T*S EENTRO = 0.05100129
eigenvalues EBANDS = -2145.65387033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47963004 eV
energy without entropy = -383.53063133 energy(sigma->0) = -383.49663047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1081102E-01 (-0.7644104E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1472427 magnetization
Broyden mixing:
rms(total) = 0.27496E-01 rms(broyden)= 0.27426E-01
rms(prec ) = 0.29949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
3.8831 2.5030 1.6180 0.9912 0.9912 1.2052 1.0863 0.8279 0.8279 0.6708
0.6708 0.5648 0.4082 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20140.70925038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10534724
PAW double counting = 18902.32006950 -18757.85365213
entropy T*S EENTRO = 0.04869036
eigenvalues EBANDS = -2141.29909312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49044105 eV
energy without entropy = -383.53913141 energy(sigma->0) = -383.50667117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1383914E-02 (-0.1770179E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1476972 magnetization
Broyden mixing:
rms(total) = 0.11146E-01 rms(broyden)= 0.11102E-01
rms(prec ) = 0.12601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
4.2005 2.5250 2.0759 0.9466 0.9466 1.0991 1.0688 1.0688 0.8379 0.8379
0.7317 0.7317 0.4052 0.4052 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20141.27305274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11514196
PAW double counting = 18901.78228100 -18757.31514641
entropy T*S EENTRO = 0.04991015
eigenvalues EBANDS = -2140.74563857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48905714 eV
energy without entropy = -383.53896729 energy(sigma->0) = -383.50569386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4059050E-02 (-0.6657020E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1474136 magnetization
Broyden mixing:
rms(total) = 0.11515E-01 rms(broyden)= 0.11504E-01
rms(prec ) = 0.12992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
5.1185 2.6477 2.3008 1.1905 1.1905 1.2367 1.0141 1.0141 0.9159 0.9159
0.7540 0.7540 0.5737 0.4072 0.4072 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20143.34403307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12549028
PAW double counting = 18901.97899275 -18757.51210776
entropy T*S EENTRO = 0.05018580
eigenvalues EBANDS = -2138.68909167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49311619 eV
energy without entropy = -383.54330199 energy(sigma->0) = -383.50984479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6067248E-02 (-0.5486346E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1472897 magnetization
Broyden mixing:
rms(total) = 0.63623E-02 rms(broyden)= 0.63435E-02
rms(prec ) = 0.71774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
5.9952 2.8074 2.3671 1.3614 1.1967 1.1967 1.1124 1.1124 0.9263 0.9263
0.8312 0.8312 0.6318 0.6318 0.4070 0.4070 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20145.77084233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13046364
PAW double counting = 18902.99964274 -18758.53158357
entropy T*S EENTRO = 0.04968556
eigenvalues EBANDS = -2136.27399695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49918344 eV
energy without entropy = -383.54886900 energy(sigma->0) = -383.51574529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5328161E-02 (-0.4231138E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470080 magnetization
Broyden mixing:
rms(total) = 0.67920E-02 rms(broyden)= 0.67872E-02
rms(prec ) = 0.75531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
6.4395 3.1028 2.4333 1.4692 1.2532 1.2532 1.1890 1.1890 1.0007 1.0007
0.7540 0.7540 0.7920 0.7920 0.5842 0.4071 0.4071 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20147.15179218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13059793
PAW double counting = 18905.95524735 -18761.48677994
entropy T*S EENTRO = 0.04957452
eigenvalues EBANDS = -2134.89880675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50451160 eV
energy without entropy = -383.55408612 energy(sigma->0) = -383.52103644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3140488E-02 (-0.1379015E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470777 magnetization
Broyden mixing:
rms(total) = 0.59457E-02 rms(broyden)= 0.59438E-02
rms(prec ) = 0.65563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
7.1066 3.3072 2.3755 1.9770 1.3391 1.3391 1.1502 1.1502 0.7717 0.7717
0.9228 0.9228 0.9010 0.9010 0.7676 0.6017 0.4071 0.4071 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20147.62870763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12600541
PAW double counting = 18908.23827077 -18763.76933292
entropy T*S EENTRO = 0.04955876
eigenvalues EBANDS = -2134.42089394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50765209 eV
energy without entropy = -383.55721085 energy(sigma->0) = -383.52417168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2051940E-02 (-0.1251636E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1472373 magnetization
Broyden mixing:
rms(total) = 0.23976E-02 rms(broyden)= 0.23787E-02
rms(prec ) = 0.26808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
7.4628 3.4585 2.2512 2.2512 1.3174 1.3174 1.1475 1.1475 1.1761 1.1761
0.7787 0.7787 0.8802 0.8802 0.7889 0.7889 0.6023 0.4071 0.4071 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20147.97721375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12340709
PAW double counting = 18908.88669580 -18764.41685422
entropy T*S EENTRO = 0.04987786
eigenvalues EBANDS = -2134.07306427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50970403 eV
energy without entropy = -383.55958189 energy(sigma->0) = -383.52632998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1171596E-02 (-0.8644796E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1471347 magnetization
Broyden mixing:
rms(total) = 0.17476E-02 rms(broyden)= 0.17334E-02
rms(prec ) = 0.19124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
7.5627 3.7766 2.2387 2.2387 1.7932 1.1353 1.1353 1.2715 1.1042 1.1042
0.7883 0.7883 0.9125 0.9125 0.9572 0.7616 0.7616 0.6013 0.4071 0.4071
0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.07133591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12118133
PAW double counting = 18908.38953398 -18763.91966790
entropy T*S EENTRO = 0.05007892
eigenvalues EBANDS = -2133.97811351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51087562 eV
energy without entropy = -383.56095454 energy(sigma->0) = -383.52756860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7094167E-03 (-0.3077848E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1471446 magnetization
Broyden mixing:
rms(total) = 0.11460E-02 rms(broyden)= 0.11438E-02
rms(prec ) = 0.12946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
7.7638 4.2825 2.4571 2.4571 1.9420 1.2822 1.2822 1.1346 1.1346 0.9561
0.9561 0.9173 0.9173 0.7912 0.7912 0.8417 0.8417 0.6932 0.6010 0.4071
0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.09634486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11950848
PAW double counting = 18908.66496084 -18764.19523175
entropy T*S EENTRO = 0.05006174
eigenvalues EBANDS = -2133.95198695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51158504 eV
energy without entropy = -383.56164678 energy(sigma->0) = -383.52827229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4878357E-03 (-0.2033557E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1470969 magnetization
Broyden mixing:
rms(total) = 0.79155E-03 rms(broyden)= 0.79103E-03
rms(prec ) = 0.88371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
7.9690 4.3475 2.5693 2.5693 1.9116 1.3334 1.3334 0.9992 0.9992 1.1265
1.1265 1.0048 1.0048 0.7823 0.7823 0.8823 0.8823 0.7429 0.7283 0.5993
0.4071 0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.15265961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11862961
PAW double counting = 18908.64788062 -18764.17832950
entropy T*S EENTRO = 0.05004955
eigenvalues EBANDS = -2133.89509100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51207288 eV
energy without entropy = -383.56212242 energy(sigma->0) = -383.52875606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1990944E-03 (-0.6800741E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1470895 magnetization
Broyden mixing:
rms(total) = 0.48636E-03 rms(broyden)= 0.48486E-03
rms(prec ) = 0.55912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
8.1781 4.8769 2.7091 2.7091 2.1954 1.4296 1.4296 1.0339 1.0339 1.1582
1.1582 1.0579 1.0579 0.7833 0.7833 0.8863 0.8863 0.8352 0.8352 0.7372
0.6005 0.4071 0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.18965137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11836702
PAW double counting = 18908.30514091 -18763.83559989
entropy T*S EENTRO = 0.04999752
eigenvalues EBANDS = -2133.85797362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51227197 eV
energy without entropy = -383.56226949 energy(sigma->0) = -383.52893781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1804452E-03 (-0.6327999E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1470850 magnetization
Broyden mixing:
rms(total) = 0.31831E-03 rms(broyden)= 0.31776E-03
rms(prec ) = 0.35733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
8.3663 5.3740 2.9623 2.3267 2.2704 1.6267 1.2964 1.2964 1.2273 1.2273
1.0039 1.0039 0.7827 0.7827 0.9271 0.9271 0.9492 0.9492 0.8529 0.8529
0.7196 0.6003 0.4071 0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.22414133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11835035
PAW double counting = 18908.18278212 -18763.71327275
entropy T*S EENTRO = 0.04999451
eigenvalues EBANDS = -2133.82361277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51245242 eV
energy without entropy = -383.56244693 energy(sigma->0) = -383.52911725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6340880E-04 (-0.2963912E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1471075 magnetization
Broyden mixing:
rms(total) = 0.29678E-03 rms(broyden)= 0.29580E-03
rms(prec ) = 0.33540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
8.3783 5.5506 3.0173 2.5280 2.0206 2.0206 1.1953 1.1953 1.2319 1.2319
1.0236 1.0236 0.7833 0.7833 1.0556 1.0556 0.9130 0.9130 0.8782 0.8259
0.8259 0.6921 0.6005 0.4071 0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.23421236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11825332
PAW double counting = 18908.23295681 -18763.76344658
entropy T*S EENTRO = 0.05001450
eigenvalues EBANDS = -2133.81352897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51251583 eV
energy without entropy = -383.56253033 energy(sigma->0) = -383.52918733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3234463E-04 (-0.1163750E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1471117 magnetization
Broyden mixing:
rms(total) = 0.21186E-03 rms(broyden)= 0.21182E-03
rms(prec ) = 0.24439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
8.6460 5.9371 3.3459 2.5287 2.1501 2.1501 1.3512 1.3512 1.3086 1.3086
0.9896 0.9896 0.7826 0.7826 1.2139 1.1279 0.9406 0.9406 0.9286 0.9286
0.8294 0.8294 0.7108 0.6004 0.4071 0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.23700985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11815054
PAW double counting = 18908.23066052 -18763.76115784
entropy T*S EENTRO = 0.05001146
eigenvalues EBANDS = -2133.81065046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51254817 eV
energy without entropy = -383.56255963 energy(sigma->0) = -383.52921866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4218183E-04 (-0.1857870E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1470967 magnetization
Broyden mixing:
rms(total) = 0.17614E-03 rms(broyden)= 0.17578E-03
rms(prec ) = 0.18979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
8.6582 6.0171 3.2862 2.5780 2.2138 2.2138 1.4064 1.4064 1.1427 1.1427
1.0328 1.0328 1.2090 1.2090 0.7827 0.7827 0.9271 0.9271 0.9922 0.9922
0.8162 0.8162 0.8129 0.7117 0.6004 0.4071 0.4071 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.24895211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11825897
PAW double counting = 18908.21515378 -18763.74565581
entropy T*S EENTRO = 0.05000376
eigenvalues EBANDS = -2133.79884640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51259035 eV
energy without entropy = -383.56259411 energy(sigma->0) = -383.52925827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8468742E-05 (-0.4390376E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1470967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65574187
-Hartree energ DENC = -20148.25101310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11824224
PAW double counting = 18908.23950537 -18763.77000792
entropy T*S EENTRO = 0.05000331
eigenvalues EBANDS = -2133.79677618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51259882 eV
energy without entropy = -383.56260213 energy(sigma->0) = -383.52926659
--------------------------------------------------------------------------------------------------------
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 -57.5903 2 -57.4223 3 -57.9699 4 -57.6515 5 -57.5838
6 -58.0288 7 -93.0760 8 -93.5194 9 -93.0584 10 -92.7936
11 -92.7885 12 -93.1946 13 -93.5722 14 -93.1452 15 -92.8339
16 -92.8062 17 -79.3778 18 -79.7211 19 -80.4387 20 -80.2553
21 -79.5050 22 -79.8083 23 -80.4985 24 -80.2711 25 -71.9842
26 -72.2409 27 -72.2641 28 -71.9529 29 -72.1637 30 -72.3460
31 -41.7054 32 -41.6142 33 -43.4171 34 -41.2229 35 -41.1803
36 -41.2811 37 -41.7721 38 -41.8060 39 -41.7402 40 -44.7522
41 -44.6716 42 -39.7811 43 -39.7576 44 -39.7178 45 -39.7799
46 -39.7298 47 -39.8143 48 -42.9406 49 -42.9325 50 -42.9033
51 -43.0154 52 -41.7708 53 -41.6781 54 -43.5544 55 -41.3794
56 -41.3181 57 -41.4570 58 -41.8097 59 -41.8462 60 -41.7918
61 -44.8245 62 -44.7209 63 -39.9082 64 -39.8416 65 -39.8589
66 -39.8326 67 -39.7511 68 -39.8047 69 -42.9002 70 -42.9286
71 -43.0692 72 -43.0493
E-fermi : -5.1989 XC(G=0): -1.0407 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0573 2.00000
2 -25.0104 2.00000
3 -24.4912 2.00000
4 -24.4563 2.00000
5 -24.1527 2.00000
6 -24.0649 2.00000
7 -23.6430 2.00000
8 -23.5359 2.00000
9 -20.5277 2.00000
10 -20.5184 2.00000
11 -20.3399 2.00000
12 -20.3321 2.00000
13 -19.5634 2.00000
14 -19.5413 2.00000
15 -17.2929 2.00000
16 -17.2343 2.00000
17 -16.7992 2.00000
18 -16.7058 2.00000
19 -16.4016 2.00000
20 -16.2813 2.00000
21 -13.7128 2.00000
22 -13.5966 2.00000
23 -13.3691 2.00000
24 -13.2431 2.00000
25 -12.8141 2.00000
26 -12.7672 2.00000
27 -12.5473 2.00000
28 -12.5178 2.00000
29 -12.2766 2.00000
30 -12.1557 2.00000
31 -11.7093 2.00000
32 -11.6428 2.00000
33 -11.4613 2.00000
34 -11.3580 2.00000
35 -11.3122 2.00000
36 -11.3083 2.00000
37 -10.5601 2.00000
38 -10.5269 2.00000
39 -10.2453 2.00000
40 -10.1855 2.00000
41 -10.0000 2.00000
42 -9.9343 2.00000
43 -9.8422 2.00000
44 -9.7918 2.00000
45 -9.6600 2.00000
46 -9.6266 2.00000
47 -9.5624 2.00000
48 -9.4954 2.00000
49 -9.4642 2.00000
50 -9.3863 2.00000
51 -9.2692 2.00000
52 -9.1720 2.00000
53 -9.1585 2.00000
54 -9.0973 2.00000
55 -9.0831 2.00000
56 -8.9574 2.00000
57 -8.7922 2.00000
58 -8.7321 2.00000
59 -8.6489 2.00000
60 -8.6326 2.00000
61 -8.4832 2.00000
62 -8.4571 2.00000
63 -8.2327 2.00000
64 -8.2003 2.00000
65 -8.0888 2.00000
66 -8.0825 2.00000
67 -7.9319 2.00000
68 -7.9268 2.00000
69 -7.8415 2.00000
70 -7.8048 2.00000
71 -7.5381 2.00000
72 -7.4725 2.00000
73 -7.4330 2.00000
74 -7.3564 2.00000
75 -7.1971 2.00000
76 -7.1018 2.00000
77 -7.0803 2.00000
78 -7.0390 2.00000
79 -6.8800 2.00000
80 -6.8611 2.00000
81 -6.7710 2.00000
82 -6.7394 2.00000
83 -6.7033 2.00000
84 -6.5766 2.00000
85 -6.1010 2.00000
86 -6.0515 2.00000
87 -5.9634 2.00000
88 -5.9058 2.00001
89 -5.4090 2.05922
90 -5.4051 2.05610
91 -5.3575 1.97651
92 -5.3357 1.90817
93 -0.8308 -0.00000
94 -0.7735 -0.00000
95 -0.3733 -0.00000
96 -0.3485 -0.00000
97 -0.2087 -0.00000
98 -0.1086 -0.00000
99 -0.0671 -0.00000
100 -0.0453 -0.00000
101 0.1399 0.00000
102 0.2368 0.00000
103 0.2844 0.00000
104 0.3307 0.00000
105 0.3707 0.00000
106 0.4058 0.00000
107 0.5088 0.00000
108 0.5223 0.00000
109 0.5409 0.00000
110 0.5964 0.00000
111 0.6326 0.00000
112 0.6576 0.00000
113 0.6686 0.00000
114 0.6934 0.00000
115 0.7457 0.00000
116 0.7536 0.00000
117 0.8005 0.00000
118 0.8123 0.00000
119 0.8281 0.00000
120 0.8383 0.00000
121 0.9012 0.00000
122 0.9155 0.00000
123 0.9223 0.00000
124 1.0287 0.00000
125 1.0452 0.00000
126 1.0754 0.00000
127 1.0963 0.00000
128 1.1118 0.00000
129 1.1395 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.251 -3.073 0.102 0.200 -0.041 0.015 0.031 -0.007
-3.073 1.330 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.041 0.038 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5058.41125 3574.49349 5158.73819 595.91367 -449.02429 1359.49970
Hartree 7059.14044 5700.46878 7388.65232 497.54405 -376.79745 1318.34893
E(xc) -723.79159 -723.99266 -723.82407 0.27669 -0.30175 -0.11736
Local -14110.25763-11263.11967-14514.38291 -1085.98042 804.05823 -2679.92658
n-local -65.39090 -62.97316 -64.60357 0.04744 -0.25101 -1.33873
augment 11.01987 10.17328 10.06980 -0.32206 1.47350 -0.04092
Kinetic 2746.53804 2740.97001 2721.34878 -7.42624 20.82049 3.69305
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5677743 -11.2171755 -11.2387308 0.0531314 -0.0222972 0.1180937
in kB -2.0592918 -1.9968783 -2.0007155 0.0094584 -0.0039693 0.0210230
external PRESSURE = -2.0189618 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.922E+02 -.315E+02 -.107E+03 -.910E+02 0.302E+02 0.103E+03 -.112E+01 0.136E+01 0.331E+01 0.564E-04 -.636E-04 0.216E-03
0.524E+02 0.182E+03 0.264E+02 -.521E+02 -.179E+03 -.261E+02 -.322E+00 -.301E+01 -.297E+00 0.135E-03 -.101E-03 0.561E-04
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.169E+01 -.256E+01 -.248E+00 0.188E-04 0.165E-04 0.231E-04
-.122E+03 -.282E+02 -.105E+03 0.120E+03 0.283E+02 0.102E+03 0.270E+01 -.193E+00 0.255E+01 -.230E-04 -.747E-04 0.169E-04
0.872E+02 -.524E+02 -.857E+02 -.844E+02 0.519E+02 0.845E+02 -.290E+01 0.566E+00 0.123E+01 0.764E-04 0.175E-05 0.182E-03
0.567E+02 -.147E+03 -.618E+02 -.545E+02 0.145E+03 0.605E+02 -.224E+01 0.169E+01 0.131E+01 0.804E-05 -.319E-04 0.159E-03
0.783E+02 0.539E+02 -.239E+01 -.805E+02 -.558E+02 0.801E+00 0.223E+01 0.185E+01 0.159E+01 0.270E-03 -.343E-04 0.253E-03
0.112E+03 0.229E+02 -.209E+02 -.112E+03 -.257E+02 0.226E+02 0.175E+00 0.281E+01 -.173E+01 0.502E-04 -.117E-03 0.263E-04
-.311E+02 -.160E+03 0.259E+02 0.328E+02 0.162E+03 -.271E+02 -.167E+01 -.256E+01 0.118E+01 -.388E-03 -.416E-03 0.306E-03
-.607E+02 0.939E+02 0.732E+02 0.623E+02 -.949E+02 -.740E+02 -.162E+01 0.107E+01 0.890E+00 -.617E-03 -.861E-03 0.265E-04
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-.227E+02 -.481E+02 -.474E+02 0.211E+02 0.508E+02 0.477E+02 0.167E+01 -.274E+01 -.330E+00 0.270E-03 -.471E-03 0.124E-03
-.355E+02 -.869E+02 -.562E+02 0.335E+02 0.864E+02 0.588E+02 0.205E+01 0.540E+00 -.258E+01 -.129E-03 -.855E-04 0.568E-04
-.201E+03 0.100E+03 0.495E+02 0.203E+03 -.103E+03 -.510E+02 -.194E+01 0.227E+01 0.155E+01 0.385E-04 0.158E-03 -.351E-03
0.595E+02 0.952E+02 0.859E+02 -.614E+02 -.955E+02 -.876E+02 0.185E+01 0.357E+00 0.166E+01 0.480E-03 -.694E-03 -.384E-03
0.826E+02 0.107E+03 -.975E+02 -.840E+02 -.108E+03 0.994E+02 0.139E+01 0.200E+00 -.189E+01 -.494E-03 -.209E-03 -.950E-03
-.927E+02 -.618E+02 0.261E+03 0.128E+03 0.581E+02 -.271E+03 -.356E+02 0.368E+01 0.108E+02 0.162E-03 -.143E-03 -.189E-03
0.650E+02 -.544E+02 -.101E+03 -.717E+02 0.512E+02 0.118E+03 0.668E+01 0.328E+01 -.173E+02 0.143E-03 -.239E-03 0.560E-03
0.588E+02 -.110E+03 0.243E+03 -.251E+02 0.101E+03 -.242E+03 -.337E+02 0.931E+01 -.125E+01 0.739E-04 -.117E-03 -.240E-03
0.227E+03 -.229E+03 -.541E+02 -.211E+03 0.262E+03 0.465E+02 -.160E+02 -.333E+02 0.769E+01 -.994E-04 -.143E-03 0.258E-03
-.198E+02 0.263E+02 0.287E+03 0.479E+01 -.553E+02 -.306E+03 0.150E+02 0.290E+02 0.184E+02 0.254E-03 -.167E-03 -.220E-03
-.195E+03 0.452E+02 -.843E+02 0.200E+03 -.432E+02 0.991E+02 -.588E+01 -.196E+01 -.148E+02 0.130E-03 -.196E-03 -.270E-03
-.835E+02 -.113E+03 0.249E+03 0.743E+02 0.793E+02 -.255E+03 0.918E+01 0.333E+02 0.566E+01 0.542E-04 -.122E-03 -.242E-03
-.302E+03 -.172E+03 -.279E+02 0.328E+03 0.159E+03 0.382E+01 -.260E+02 0.132E+02 0.240E+02 -.215E-03 -.177E-04 0.168E-03
-.183E+02 0.468E+02 -.700E+01 0.182E+02 -.483E+02 0.748E+01 0.206E-01 0.147E+01 -.459E+00 -.746E-03 -.446E-03 0.533E-03
0.902E+02 0.414E+02 -.200E+03 -.890E+02 -.568E+02 0.203E+03 -.114E+01 0.155E+02 -.333E+01 -.139E-03 -.216E-03 0.177E-03
-.132E+02 -.120E+03 0.600E+02 -.383E+00 0.120E+03 -.647E+02 0.137E+02 0.164E-01 0.446E+01 0.369E-03 -.441E-03 0.263E-03
-.289E+02 0.123E+03 0.621E+00 0.278E+02 -.123E+03 -.259E+00 0.105E+01 0.559E+00 -.354E+00 0.150E-03 -.520E-03 -.961E-03
-.595E+02 0.766E+02 -.208E+03 0.460E+02 -.820E+02 0.214E+03 0.135E+02 0.543E+01 -.641E+01 0.159E-03 0.718E-04 -.806E-03
-.678E+02 0.179E+03 0.981E+02 0.541E+02 -.180E+03 -.104E+03 0.137E+02 0.842E+00 0.562E+01 -.897E-04 0.962E-05 -.591E-04
0.427E+02 0.275E+02 -.719E+02 -.443E+02 -.301E+02 0.761E+02 0.164E+01 0.268E+01 -.421E+01 0.352E-05 -.180E-04 0.938E-04
0.749E+01 -.738E+02 -.425E+02 -.636E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.197E-04 0.866E-05 0.731E-04
0.436E+02 -.480E+02 0.768E+02 -.497E+02 0.514E+02 -.806E+02 0.607E+01 -.349E+01 0.390E+01 0.212E-04 -.132E-04 -.519E-04
0.253E+02 0.630E+02 -.496E+02 -.261E+02 -.653E+02 0.544E+02 0.724E+00 0.231E+01 -.482E+01 0.321E-04 -.249E-04 0.620E-04
-.375E+02 0.599E+02 0.335E+02 0.422E+02 -.618E+02 -.355E+02 -.466E+01 0.191E+01 0.196E+01 0.607E-04 -.418E-04 -.107E-04
0.484E+02 0.580E+02 0.410E+02 -.522E+02 -.597E+02 -.443E+02 0.387E+01 0.169E+01 0.328E+01 0.136E-04 -.436E-04 -.321E-04
0.708E+02 0.141E+02 0.469E+02 -.747E+02 -.135E+02 -.506E+02 0.388E+01 -.576E+00 0.367E+01 -.812E-05 0.518E-05 -.198E-04
0.557E+02 0.403E+02 -.476E+02 -.580E+02 -.421E+02 0.521E+02 0.229E+01 0.177E+01 -.451E+01 -.964E-05 0.438E-05 0.491E-04
0.214E+01 0.679E+02 0.276E+02 0.109E+01 -.718E+02 -.293E+02 -.323E+01 0.396E+01 0.175E+01 0.235E-04 -.146E-04 -.159E-04
0.633E+02 -.611E+02 0.924E+02 -.678E+02 0.651E+02 -.980E+02 0.457E+01 -.408E+01 0.558E+01 0.808E-05 -.119E-04 -.579E-04
0.112E+03 0.634E+00 -.440E+02 -.119E+03 -.249E+01 0.472E+02 0.733E+01 0.189E+01 -.325E+01 -.105E-03 -.381E-04 0.919E-04
-.141E+02 -.345E+02 0.480E+02 0.151E+02 0.354E+02 -.509E+02 -.103E+01 -.881E+00 0.287E+01 -.687E-04 -.468E-04 -.281E-04
0.657E+01 -.625E+02 -.270E+02 -.666E+01 0.650E+02 0.289E+02 0.737E-01 -.246E+01 -.191E+01 -.752E-04 -.704E-04 0.790E-04
-.168E+02 0.412E+02 -.842E+01 0.183E+02 -.434E+02 0.100E+02 -.148E+01 0.217E+01 -.159E+01 -.255E-04 -.154E-03 0.523E-04
-.883E+01 0.225E+02 0.551E+02 0.894E+01 -.232E+02 -.582E+02 -.100E+00 0.731E+00 0.300E+01 -.579E-04 -.126E-03 -.857E-04
0.245E+02 0.596E+02 -.129E+01 -.264E+02 -.616E+02 0.298E-01 0.194E+01 0.204E+01 0.126E+01 0.129E-04 0.621E-04 0.764E-04
-.186E+02 0.434E+02 -.307E+02 0.211E+02 -.449E+02 0.319E+02 -.246E+01 0.146E+01 -.123E+01 -.103E-03 0.414E-04 0.222E-04
0.850E+02 -.190E+02 -.254E+02 -.918E+02 0.212E+02 0.242E+02 0.676E+01 -.223E+01 0.117E+01 0.296E-03 -.116E-03 0.777E-04
-.192E+02 -.438E+02 -.777E+02 0.225E+02 0.480E+02 0.823E+02 -.332E+01 -.424E+01 -.468E+01 -.178E-03 -.213E-03 -.204E-03
-.447E+02 -.387E+02 0.670E+02 0.494E+02 0.408E+02 -.718E+02 -.471E+01 -.216E+01 0.491E+01 0.308E-03 0.102E-03 -.312E-03
-.582E+01 -.543E+02 -.597E+02 0.703E+01 0.576E+02 0.662E+02 -.120E+01 -.328E+01 -.637E+01 0.621E-04 0.156E-03 0.418E-03
-.196E+02 -.998E+01 -.855E+02 0.191E+02 0.101E+02 0.908E+02 0.523E+00 -.884E-01 -.524E+01 -.204E-04 0.359E-05 0.430E-04
-.926E+02 0.161E+02 -.756E+01 0.975E+02 -.179E+02 0.669E+01 -.489E+01 0.179E+01 0.873E+00 0.300E-05 -.402E-04 -.193E-04
-.345E+02 -.624E+02 0.744E+02 0.375E+02 0.693E+02 -.774E+02 -.296E+01 -.689E+01 0.294E+01 0.569E-04 0.439E-04 -.747E-04
0.166E+02 -.365E+01 -.799E+02 -.167E+02 0.269E+01 0.851E+02 0.855E-01 0.958E+00 -.529E+01 -.155E-04 0.150E-04 0.813E-04
0.463E+02 0.255E+02 0.736E+01 -.496E+02 -.292E+02 -.968E+01 0.326E+01 0.365E+01 0.231E+01 0.171E-04 -.536E-04 0.437E-04
0.425E+02 -.631E+02 -.898E+01 -.446E+02 0.679E+02 0.817E+01 0.217E+01 -.480E+01 0.803E+00 -.609E-05 0.511E-04 0.516E-04
0.117E+02 -.814E+02 0.139E+02 -.118E+02 0.863E+02 -.160E+02 0.173E+00 -.493E+01 0.211E+01 -.134E-05 -.181E-04 0.318E-04
0.460E+01 -.349E+02 -.733E+02 -.434E+01 0.354E+02 0.785E+02 -.249E+00 -.554E+00 -.530E+01 -.418E-05 -.411E-05 0.686E-04
0.626E+02 -.139E+02 -.561E+00 -.674E+02 0.115E+02 -.508E+00 0.475E+01 0.231E+01 0.106E+01 -.665E-05 -.915E-05 0.358E-04
-.333E+02 -.890E+02 0.867E+02 0.352E+02 0.953E+02 -.917E+02 -.189E+01 -.633E+01 0.505E+01 0.131E-04 0.141E-04 -.846E-04
-.366E+02 -.892E+02 -.722E+02 0.370E+02 0.951E+02 0.780E+02 -.354E+00 -.596E+01 -.579E+01 -.204E-04 0.792E-04 0.127E-03
-.453E+02 0.148E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.719E+00 0.158E+00 0.298E+01 -.422E-05 -.792E-04 -.116E-04
-.700E+02 0.256E+02 -.191E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.849E+00 -.170E+01 0.128E-04 -.248E-04 -.138E-03
0.384E+02 0.422E+02 -.531E+00 -.410E+02 -.435E+02 0.152E+01 0.263E+01 0.133E+01 -.978E+00 0.107E-03 -.388E-04 -.884E-04
0.814E+01 0.401E+00 0.514E+02 -.868E+01 0.140E+01 -.539E+02 0.539E+00 -.178E+01 0.250E+01 0.756E-04 -.133E-03 0.499E-04
0.396E+02 -.332E+01 -.262E+02 -.419E+02 0.531E+01 0.264E+02 0.233E+01 -.199E+01 -.206E+00 -.933E-04 0.127E-04 -.102E-03
0.192E+02 0.563E+02 -.244E+02 -.203E+02 -.591E+02 0.248E+02 0.107E+01 0.286E+01 -.383E+00 -.413E-04 -.680E-04 -.174E-03
-.270E+02 -.582E+02 -.539E+02 0.283E+02 0.650E+02 0.554E+02 -.131E+01 -.685E+01 -.157E+01 0.721E-04 0.410E-03 0.121E-04
-.751E+02 0.566E+02 -.445E+02 0.808E+02 -.607E+02 0.460E+02 -.571E+01 0.411E+01 -.148E+01 0.332E-03 -.231E-03 -.297E-04
-.692E+02 0.115E+02 0.651E+02 0.744E+02 -.100E+02 -.700E+02 -.515E+01 -.151E+01 0.485E+01 -.286E-03 -.686E-04 0.295E-03
-.339E+02 0.832E+02 -.324E+02 0.357E+02 -.886E+02 0.366E+02 -.190E+01 0.543E+01 -.422E+01 -.115E-03 0.338E-03 -.255E-03
-----------------------------------------------------------------------------------------------
0.411E+02 -.602E+02 -.320E+02 -.171E-12 -.512E-12 -.355E-13 -.411E+02 0.601E+02 0.320E+02 -.111E-03 -.574E-02 -.658E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07860 10.58532 4.57888 0.046112 -0.014450 0.032607
7.63068 7.97300 3.85513 -0.007160 0.022372 -0.002770
3.72539 9.16079 3.10453 -0.003543 0.005353 -0.000478
19.73125 12.74280 7.60587 -0.001746 -0.037431 -0.005285
16.83059 11.57653 7.62977 -0.008841 0.000755 0.006304
18.23050 15.47986 7.59825 -0.022586 0.020541 -0.003279
7.69341 9.83731 3.95300 0.003337 -0.026125 -0.003021
4.67645 10.75157 3.36859 0.021149 -0.037948 -0.009777
10.44069 10.82795 5.09725 -0.010299 -0.056823 0.001182
13.11857 9.53620 5.11406 -0.053603 0.021200 0.002297
10.87125 8.48526 6.96423 0.000340 0.008508 -0.008090
18.54706 11.45912 6.89438 0.036191 -0.001538 -0.009797
19.66030 14.47127 6.92760 0.046019 0.086962 0.015475
19.45888 8.40773 6.84086 0.038527 0.021323 -0.008026
17.50635 6.38357 5.77785 -0.010190 0.009601 -0.019802
17.35441 7.28676 8.70130 0.019403 -0.018892 0.051418
8.06509 10.48708 2.47888 -0.003922 0.014087 -0.017443
8.90117 10.23876 5.00974 -0.019173 0.018506 0.001256
5.40575 11.26315 1.94990 -0.030406 0.044228 -0.032798
3.62198 11.97116 3.78842 -0.145024 0.016674 0.047727
18.48151 11.61982 5.24819 -0.036916 -0.027862 0.032833
19.15151 9.96851 7.26136 -0.023758 -0.021542 -0.003319
19.56222 14.24624 5.27071 -0.052252 -0.021560 0.005052
21.08194 15.31427 7.16217 -0.025344 -0.046266 -0.009359
11.48579 9.57538 5.72773 -0.008154 -0.032854 0.019720
9.98850 9.23494 8.24488 0.086151 0.020814 0.033114
13.78231 11.12698 5.21075 0.095873 0.005137 -0.227353
18.09577 7.36589 7.10593 -0.006083 0.002075 0.006163
18.40570 7.66679 10.01082 -0.044738 0.077213 -0.027440
18.55137 5.12806 5.21379 -0.026925 -0.087284 0.096545
5.72699 10.01650 5.45747 0.012741 0.011908 -0.001948
6.31607 11.60335 4.93773 -0.007070 -0.014665 -0.007057
7.30595 10.90869 2.02265 0.016628 -0.034375 0.025764
7.47467 7.51128 4.84114 -0.008909 0.004964 0.014487
8.58157 7.59097 3.45467 0.007675 -0.009246 -0.012948
6.82672 7.63640 3.18349 -0.006070 -0.017633 -0.007579
2.93135 9.29009 2.35322 -0.007220 -0.001898 -0.003628
3.25626 8.81109 4.03737 -0.006345 -0.005494 0.006100
4.39187 8.35996 2.75085 0.002000 -0.003157 0.000077
4.84985 11.73556 1.30897 0.022070 -0.018653 0.021204
2.76482 11.71867 4.16957 0.102666 0.032034 -0.049272
10.93484 11.23264 3.75444 0.022950 0.011751 -0.040668
10.39928 12.00129 6.01245 -0.012565 0.043020 0.034966
13.83017 8.48046 5.89483 0.027182 -0.026934 0.029534
13.17469 9.19117 3.66306 0.008397 0.005122 -0.025279
9.92928 7.50333 6.35458 0.002407 -0.001860 -0.002483
12.05640 7.79770 7.55083 -0.017881 0.013398 0.002912
9.04101 9.56194 8.07436 -0.042268 0.004900 -0.011664
10.46407 9.85229 8.90181 -0.027483 -0.036020 -0.036555
14.46455 11.42930 4.51480 -0.076198 -0.043760 0.068662
13.95961 11.57584 6.10244 0.013707 0.047364 0.146684
19.61325 12.77117 8.70221 0.002196 0.017135 0.015825
20.75434 12.37257 7.41300 -0.009617 -0.016294 0.002562
18.84750 12.46522 4.91511 0.021706 0.022776 0.001212
16.82460 11.38484 8.71357 0.029892 -0.003079 -0.006810
16.16886 10.83523 7.15585 0.014309 -0.010817 -0.009177
16.39227 12.57241 7.46131 0.008785 0.012500 -0.010380
18.20609 16.49068 7.16082 0.000663 -0.022748 0.000866
18.29718 15.58987 8.69332 0.010971 -0.006334 -0.030462
17.26505 14.99878 7.37853 0.013484 0.003471 -0.008252
19.78321 14.99983 4.70155 0.012545 0.015165 -0.007992
21.09429 16.00292 7.84321 -0.007893 0.013966 0.024058
19.80342 8.30609 5.38815 0.001956 0.008156 0.021610
20.63505 7.99407 7.66304 -0.033109 0.009905 -0.013960
16.25114 5.74754 6.27009 -0.002111 0.002483 0.008623
17.26197 7.23790 4.58250 0.000757 0.017053 0.002818
16.22926 8.26410 8.79845 -0.000800 -0.005867 -0.003522
16.84924 5.89249 8.87345 0.011674 0.013535 -0.002054
18.60203 8.64342 10.22270 -0.006348 -0.059947 -0.004621
19.22023 7.09093 10.20658 0.023048 -0.013127 0.004928
19.28379 5.34413 4.54453 0.054872 0.017629 -0.055179
18.83255 4.36129 5.82360 -0.025833 0.058901 -0.045060
-----------------------------------------------------------------------------------
total drift: 0.012850 -0.044473 -0.007523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5125988202 eV
energy without entropy= -383.5626021301 energy(sigma->0) = -383.52926659
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.958
8 0.673 0.960 0.319 1.951
9 0.678 0.963 0.266 1.907
10 0.679 0.985 0.239 1.902
11 0.679 0.980 0.234 1.893
12 0.665 0.958 0.333 1.956
13 0.672 0.959 0.318 1.948
14 0.673 0.964 0.274 1.911
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.243 2.950 0.010 4.203
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.193 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.963 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.962 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 686.790
User time (sec): 616.962
System time (sec): 69.828
Elapsed time (sec): 688.856
Maximum memory used (kb): 1305520.
Average memory used (kb): N/A
Minor page faults: 389122
Major page faults: 0
Voluntary context switches: 12174