./iterations/neb0_image01_iter22_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:47:53
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 0.306- 31 1.10 32 1.10 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 1.88
5 0.561 0.579 0.508- 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 1.50 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 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 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 0.557 0.347- 51 1.02 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- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
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 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 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 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
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 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 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 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 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 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202513450 0.529198730 0.305642690
0.254474470 0.399005550 0.256831630
0.124266690 0.457968230 0.206920010
0.657679440 0.636668690 0.507018620
0.561077140 0.578924530 0.508200580
0.607737850 0.773758950 0.506883170
0.256436330 0.492188890 0.263822090
0.155815610 0.537666500 0.224667390
0.347909030 0.541368850 0.339885720
0.437098280 0.476932540 0.340712000
0.362280540 0.424295400 0.464300520
0.618195120 0.572807190 0.459131830
0.655306730 0.723294460 0.462126680
0.648527770 0.420206750 0.455533890
0.583606450 0.318816450 0.385098420
0.578502510 0.364654670 0.580117900
0.269030380 0.525313510 0.166029150
0.296441430 0.512393730 0.334732330
0.180314590 0.563436700 0.130343190
0.120487580 0.598811340 0.251655570
0.615954680 0.581062030 0.349477470
0.637944010 0.498074680 0.483450980
0.651138170 0.712496250 0.351653110
0.702912550 0.764726550 0.477791940
0.382667150 0.478514070 0.381563720
0.333129670 0.462073640 0.549714650
0.459091440 0.556646290 0.346911310
0.603172910 0.368016950 0.473604450
0.613685150 0.383427950 0.667074520
0.618635730 0.256107850 0.347810720
0.190890360 0.500580080 0.364114530
0.210357880 0.580039220 0.329799740
0.243508460 0.545429830 0.135263950
0.249317470 0.376009670 0.322667980
0.286193600 0.379974010 0.230068620
0.227694870 0.381920690 0.212137740
0.097751190 0.464172180 0.156866380
0.108731560 0.440239690 0.269108380
0.146668700 0.418156470 0.183307890
0.161821440 0.586607670 0.087193510
0.092094080 0.586438080 0.277676510
0.364306190 0.561400040 0.250002650
0.346765820 0.600245800 0.400953070
0.461087910 0.424472440 0.393261110
0.439189610 0.459605550 0.243914870
0.330797760 0.375136800 0.424040200
0.401743050 0.390029830 0.503603860
0.301511070 0.478555370 0.538773000
0.349119870 0.492492310 0.593711650
0.481934060 0.571589530 0.300874560
0.464934760 0.578829560 0.406828960
0.653569520 0.638194850 0.580101100
0.691752240 0.617908510 0.494550850
0.628221850 0.623437910 0.327616940
0.561206070 0.568995990 0.580360480
0.538994550 0.541981010 0.476418820
0.546632150 0.628879740 0.497332890
0.606984390 0.824184720 0.477493500
0.609802820 0.779272810 0.579824590
0.575672450 0.749597810 0.491711550
0.659081960 0.749936340 0.313712110
0.703282540 0.799720350 0.522481270
0.660046850 0.415121400 0.358780920
0.687702550 0.399779150 0.510331820
0.541825880 0.286804550 0.417964630
0.575447030 0.361639600 0.305514410
0.541283540 0.414015660 0.586310470
0.561319280 0.295216500 0.591784400
0.620274660 0.432028410 0.681955890
0.640720630 0.354360290 0.680176010
0.643235160 0.267154390 0.303512120
0.628169180 0.218290240 0.388997960
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)
0.20251345 0.52919873 0.30564269
0.25447447 0.39900555 0.25683163
0.12426669 0.45796823 0.20692001
0.65767944 0.63666869 0.50701862
0.56107714 0.57892453 0.50820058
0.60773785 0.77375895 0.50688317
0.25643633 0.49218889 0.26382209
0.15581561 0.53766650 0.22466739
0.34790903 0.54136885 0.33988572
0.43709828 0.47693254 0.34071200
0.36228054 0.42429540 0.46430052
0.61819512 0.57280719 0.45913183
0.65530673 0.72329446 0.46212668
0.64852777 0.42020675 0.45553389
0.58360645 0.31881645 0.38509842
0.57850251 0.36465467 0.58011790
0.26903038 0.52531351 0.16602915
0.29644143 0.51239373 0.33473233
0.18031459 0.56343670 0.13034319
0.12048758 0.59881134 0.25165557
0.61595468 0.58106203 0.34947747
0.63794401 0.49807468 0.48345098
0.65113817 0.71249625 0.35165311
0.70291255 0.76472655 0.47779194
0.38266715 0.47851407 0.38156372
0.33312967 0.46207364 0.54971465
0.45909144 0.55664629 0.34691131
0.60317291 0.36801695 0.47360445
0.61368515 0.38342795 0.66707452
0.61863573 0.25610785 0.34781072
0.19089036 0.50058008 0.36411453
0.21035788 0.58003922 0.32979974
0.24350846 0.54542983 0.13526395
0.24931747 0.37600967 0.32266798
0.28619360 0.37997401 0.23006862
0.22769487 0.38192069 0.21213774
0.09775119 0.46417218 0.15686638
0.10873156 0.44023969 0.26910838
0.14666870 0.41815647 0.18330789
0.16182144 0.58660767 0.08719351
0.09209408 0.58643808 0.27767651
0.36430619 0.56140004 0.25000265
0.34676582 0.60024580 0.40095307
0.46108791 0.42447244 0.39326111
0.43918961 0.45960555 0.24391487
0.33079776 0.37513680 0.42404020
0.40174305 0.39002983 0.50360386
0.30151107 0.47855537 0.53877300
0.34911987 0.49249231 0.59371165
0.48193406 0.57158953 0.30087456
0.46493476 0.57882956 0.40682896
0.65356952 0.63819485 0.58010110
0.69175224 0.61790851 0.49455085
0.62822185 0.62343791 0.32761694
0.56120607 0.56899599 0.58036048
0.53899455 0.54198101 0.47641882
0.54663215 0.62887974 0.49733289
0.60698439 0.82418472 0.47749350
0.60980282 0.77927281 0.57982459
0.57567245 0.74959781 0.49171155
0.65908196 0.74993634 0.31371211
0.70328254 0.79972035 0.52248127
0.66004685 0.41512140 0.35878092
0.68770255 0.39977915 0.51033182
0.54182588 0.28680455 0.41796463
0.57544703 0.36163960 0.30551441
0.54128354 0.41401566 0.58631047
0.56131928 0.29521650 0.59178440
0.62027466 0.43202841 0.68195589
0.64072063 0.35436029 0.68017601
0.64323516 0.26715439 0.30351212
0.62816918 0.21829024 0.38899796
position of ions in cartesian coordinates (Angst):
6.07540350 10.58397460 4.58464035
7.63423410 7.98011100 3.85247445
3.72800070 9.15936460 3.10380015
19.73038320 12.73337380 7.60527930
16.83231420 11.57849060 7.62300870
18.23213550 15.47517900 7.60324755
7.69308990 9.84377780 3.95733135
4.67446830 10.75333000 3.37001085
10.43727090 10.82737700 5.09828580
13.11294840 9.53865080 5.11068000
10.86841620 8.48590800 6.96450780
18.54585360 11.45614380 6.88697745
19.65920190 14.46588920 6.93190020
19.45583310 8.40413500 6.83300835
17.50819350 6.37632900 5.77647630
17.35507530 7.29309340 8.70176850
8.07091140 10.50627020 2.49043725
8.89324290 10.24787460 5.02098495
5.40943770 11.26873400 1.95514785
3.61462740 11.97622680 3.77483355
18.47864040 11.62124060 5.24216205
19.13832030 9.96149360 7.25176470
19.53414510 14.24992500 5.27479665
21.08737650 15.29453100 7.16687910
11.48001450 9.57028140 5.72345580
9.99389010 9.24147280 8.24571975
13.77274320 11.13292580 5.20366965
18.09518730 7.36033900 7.10406675
18.41055450 7.66855900 10.00611780
18.55907190 5.12215700 5.21716080
5.72671080 10.01160160 5.46171795
6.31073640 11.60078440 4.94699610
7.30525380 10.90859660 2.02895925
7.47952410 7.52019340 4.84001970
8.58580800 7.59948020 3.45102930
6.83084610 7.63841380 3.18206610
2.93253570 9.28344360 2.35299570
3.26194680 8.80479380 4.03662570
4.40006100 8.36312940 2.74961835
4.85464320 11.73215340 1.30790265
2.76282240 11.72876160 4.16514765
10.92918570 11.22800080 3.75003975
10.40297460 12.00491600 6.01429605
13.83263730 8.48944880 5.89891665
13.17568830 9.19211100 3.65872305
9.92393280 7.50273600 6.36060300
12.05229150 7.80059660 7.55405790
9.04533210 9.57110740 8.08159500
10.47359610 9.84984620 8.90567475
14.45802180 11.43179060 4.51311840
13.94804280 11.57659120 6.10243440
19.60708560 12.76389700 8.70151650
20.75256720 12.35817020 7.41826275
18.84665550 12.46875820 4.91425410
16.83618210 11.37991980 8.70540720
16.16983650 10.83962020 7.14628230
16.39896450 12.57759480 7.45999335
18.20953170 16.48369440 7.16240250
18.29408460 15.58545620 8.69736885
17.27017350 14.99195620 7.37567325
19.77245880 14.99872680 4.70568165
21.09847620 15.99440700 7.83721905
19.80140550 8.30242800 5.38171380
20.63107650 7.99558300 7.65497730
16.25477640 5.73609100 6.26946945
17.26341090 7.23279200 4.58271615
16.23850620 8.28031320 8.79465705
16.83957840 5.90433000 8.87676600
18.60823980 8.64056820 10.22933835
19.22161890 7.08720580 10.20264015
19.29705480 5.34308780 4.55268180
18.84507540 4.36580480 5.83496940
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2376
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447258E+04 (-0.4419366E+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 = 13800.89480154
-Hartree energ DENC = -19319.53893494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72454645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02380108
eigenvalues EBANDS = -1103.69649210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.25767422 eV
energy without entropy = 1447.23387314 energy(sigma->0) = 1447.24974053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223107E+04 (-0.1145956E+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 = 13800.89480154
-Hartree energ DENC = -19319.53893494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72454645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03574889
eigenvalues EBANDS = -2326.81538272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15073141 eV
energy without entropy = 224.11498252 energy(sigma->0) = 224.13881511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872411E+03 (-0.5838069E+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 = 13800.89480154
-Hartree energ DENC = -19319.53893494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72454645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03447737
eigenvalues EBANDS = -2914.05521171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09036911 eV
energy without entropy = -363.12484647 energy(sigma->0) = -363.10186156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042761E+02 (-0.7015231E+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 = 13800.89480154
-Hartree energ DENC = -19319.53893494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72454645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922140
eigenvalues EBANDS = -2984.48756788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51798125 eV
energy without entropy = -433.55720264 energy(sigma->0) = -433.53105505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572062E+01 (-0.1569566E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2866115 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -19319.53893494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72454645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940977
eigenvalues EBANDS = -2986.05981798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09004298 eV
energy without entropy = -435.12945274 energy(sigma->0) = -435.10317957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598751E+02 (-0.1480769E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3926055 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -19748.35617944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03989095
PAW double counting = 10121.75898247 -9976.26786585
entropy T*S EENTRO = 0.04845667
eigenvalues EBANDS = -2531.46232692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10253499 eV
energy without entropy = -389.15099166 energy(sigma->0) = -389.11868721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472537E+01 (-0.1356102E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0998354 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -19891.18866637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25994884
PAW double counting = 15014.95591779 -14870.18520034
entropy T*S EENTRO = 0.02787132
eigenvalues EBANDS = -2392.63637633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62999796 eV
energy without entropy = -385.65786928 energy(sigma->0) = -385.63928840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477785E+01 (-0.2120751E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1964913 magnetization
Broyden mixing:
rms(total) = 0.43306E+00 rms(broyden)= 0.43298E+00
rms(prec ) = 0.45266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2738 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -19964.30202553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24802198
PAW double counting = 17230.08232364 -17085.52127783
entropy T*S EENTRO = 0.03990072
eigenvalues EBANDS = -2321.83566356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15221344 eV
energy without entropy = -384.19211416 energy(sigma->0) = -384.16551368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5421491E+00 (-0.1740002E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1679443 magnetization
Broyden mixing:
rms(total) = 0.13738E+00 rms(broyden)= 0.13721E+00
rms(prec ) = 0.15592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
2.2901 1.0825 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20047.13527103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45737064
PAW double counting = 18916.88696276 -18772.63524644
entropy T*S EENTRO = 0.02361777
eigenvalues EBANDS = -2242.34400519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61006437 eV
energy without entropy = -383.63368214 energy(sigma->0) = -383.61793696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7005070E-01 (-0.2855296E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1600890 magnetization
Broyden mixing:
rms(total) = 0.10496E+00 rms(broyden)= 0.10477E+00
rms(prec ) = 0.12185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.3081 1.0828 1.0389 0.7608 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20063.29107264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87533087
PAW double counting = 18976.47027748 -18832.18789887
entropy T*S EENTRO = 0.03435596
eigenvalues EBANDS = -2226.57751360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54001367 eV
energy without entropy = -383.57436963 energy(sigma->0) = -383.55146566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2040597E-01 (-0.2884667E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1553686 magnetization
Broyden mixing:
rms(total) = 0.99428E-01 rms(broyden)= 0.99230E-01
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
2.2437 1.3269 1.0932 1.0932 0.9090 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20072.32151276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08303800
PAW double counting = 18999.40672987 -18855.10024398
entropy T*S EENTRO = 0.03927655
eigenvalues EBANDS = -2217.76340252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51960770 eV
energy without entropy = -383.55888425 energy(sigma->0) = -383.53269989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2651510E-01 (-0.2267558E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1591831 magnetization
Broyden mixing:
rms(total) = 0.91651E-01 rms(broyden)= 0.91382E-01
rms(prec ) = 0.10517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
2.0942 1.8435 1.0619 1.0619 0.7386 0.7386 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20086.80883947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30501571
PAW double counting = 18980.41786887 -18836.05351045
entropy T*S EENTRO = 0.04558677
eigenvalues EBANDS = -2203.53572116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49309261 eV
energy without entropy = -383.53867937 energy(sigma->0) = -383.50828819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1638319E-01 (-0.1829176E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1541506 magnetization
Broyden mixing:
rms(total) = 0.67982E-01 rms(broyden)= 0.67687E-01
rms(prec ) = 0.80771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.1422 2.1422 1.0951 1.0951 0.7576 0.7576 0.4401 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20096.57254721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48912564
PAW double counting = 18974.13133497 -18829.74491488
entropy T*S EENTRO = 0.04561192
eigenvalues EBANDS = -2193.96182699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47670942 eV
energy without entropy = -383.52232134 energy(sigma->0) = -383.49191339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1262394E-01 (-0.2203851E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1524559 magnetization
Broyden mixing:
rms(total) = 0.31145E-01 rms(broyden)= 0.30937E-01
rms(prec ) = 0.42180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.6351 2.6351 1.1025 1.1025 0.8896 0.8896 0.8748 0.4006 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20109.04588780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69819706
PAW double counting = 18968.34347159 -18823.92929042
entropy T*S EENTRO = 0.04369907
eigenvalues EBANDS = -2181.71078212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46408548 eV
energy without entropy = -383.50778455 energy(sigma->0) = -383.47865184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2258139E-02 (-0.1293195E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1503846 magnetization
Broyden mixing:
rms(total) = 0.18916E-01 rms(broyden)= 0.18886E-01
rms(prec ) = 0.26324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
2.9475 2.6029 1.1455 1.1455 1.0793 0.9314 0.9314 0.6083 0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20127.76584918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96949038
PAW double counting = 18943.89793635 -18799.44659092
entropy T*S EENTRO = 0.04499462
eigenvalues EBANDS = -2163.29831573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46182734 eV
energy without entropy = -383.50682196 energy(sigma->0) = -383.47682555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6320594E-02 (-0.6047992E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1488404 magnetization
Broyden mixing:
rms(total) = 0.19368E-01 rms(broyden)= 0.19355E-01
rms(prec ) = 0.24578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
3.4316 2.5446 1.2040 1.2040 1.0091 1.0091 0.9785 0.7524 0.7524 0.4056
0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20135.43112578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04897877
PAW double counting = 18930.01948854 -18785.56259637
entropy T*S EENTRO = 0.04716864
eigenvalues EBANDS = -2155.72656887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46814794 eV
energy without entropy = -383.51531658 energy(sigma->0) = -383.48387082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8169701E-02 (-0.2898276E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1484989 magnetization
Broyden mixing:
rms(total) = 0.16844E-01 rms(broyden)= 0.16783E-01
rms(prec ) = 0.20514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
3.6609 2.5145 1.2491 1.2491 1.2162 1.0248 1.0248 0.7403 0.7403 0.6406
0.4096 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20142.90576189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10091205
PAW double counting = 18912.25759199 -18767.79212252
entropy T*S EENTRO = 0.04981443
eigenvalues EBANDS = -2148.32325884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47631764 eV
energy without entropy = -383.52613207 energy(sigma->0) = -383.49292245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6198483E-02 (-0.2644738E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1479437 magnetization
Broyden mixing:
rms(total) = 0.12429E-01 rms(broyden)= 0.12410E-01
rms(prec ) = 0.15406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
3.7777 2.5823 1.7394 1.3888 1.1176 1.1176 0.9983 0.9983 0.8404 0.8404
0.6101 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20146.87823721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12818946
PAW double counting = 18910.14730932 -18765.68244794
entropy T*S EENTRO = 0.05091182
eigenvalues EBANDS = -2144.38474871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48251612 eV
energy without entropy = -383.53342794 energy(sigma->0) = -383.49948673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9425705E-02 (-0.5182169E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1479258 magnetization
Broyden mixing:
rms(total) = 0.19475E-01 rms(broyden)= 0.19429E-01
rms(prec ) = 0.21519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
3.9991 2.5029 1.8602 1.1138 1.1138 0.9943 0.9943 0.7442 0.7442 0.7976
0.7976 0.6808 0.4090 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20150.42334977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13377234
PAW double counting = 18911.83281579 -18767.36839451
entropy T*S EENTRO = 0.04905477
eigenvalues EBANDS = -2140.85234758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49194183 eV
energy without entropy = -383.54099659 energy(sigma->0) = -383.50829341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5359318E-03 (-0.2696586E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1482780 magnetization
Broyden mixing:
rms(total) = 0.87283E-02 rms(broyden)= 0.86868E-02
rms(prec ) = 0.10348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
4.5087 2.4309 2.4309 0.9910 0.9910 1.1108 1.1108 1.0808 0.8401 0.8401
0.7940 0.7940 0.4078 0.4078 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20151.17682879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14432603
PAW double counting = 18910.49778242 -18766.03248370
entropy T*S EENTRO = 0.05020736
eigenvalues EBANDS = -2140.11091634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49140589 eV
energy without entropy = -383.54161325 energy(sigma->0) = -383.50814168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5447213E-02 (-0.6548551E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1479514 magnetization
Broyden mixing:
rms(total) = 0.10518E-01 rms(broyden)= 0.10508E-01
rms(prec ) = 0.11956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
5.0373 2.6171 2.3814 1.3507 1.2049 1.2049 1.0163 1.0163 0.8177 0.8177
0.8563 0.8563 0.6182 0.4088 0.4088 0.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20153.77181301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15655178
PAW double counting = 18911.83561211 -18767.37037303
entropy T*S EENTRO = 0.05023255
eigenvalues EBANDS = -2137.53357064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49685311 eV
energy without entropy = -383.54708566 energy(sigma->0) = -383.51359729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4646878E-02 (-0.5996580E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1480459 magnetization
Broyden mixing:
rms(total) = 0.40256E-02 rms(broyden)= 0.39827E-02
rms(prec ) = 0.48943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
5.7829 2.8580 2.3706 1.3265 1.3265 1.3663 1.0608 1.0608 0.8684 0.8684
0.8620 0.8620 0.5886 0.5886 0.4088 0.4088 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20155.15722413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15504797
PAW double counting = 18912.75295015 -18768.28673040
entropy T*S EENTRO = 0.04989138
eigenvalues EBANDS = -2136.15194209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50149998 eV
energy without entropy = -383.55139137 energy(sigma->0) = -383.51813045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4275005E-02 (-0.2654994E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1477458 magnetization
Broyden mixing:
rms(total) = 0.65331E-02 rms(broyden)= 0.65255E-02
rms(prec ) = 0.73157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
6.2214 2.8891 2.4198 1.6875 1.1861 1.1861 1.2305 1.2305 0.8015 0.8015
0.9468 0.9468 0.7745 0.7745 0.6211 0.4088 0.4088 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20156.29216056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15353121
PAW double counting = 18914.37393221 -18769.90751722
entropy T*S EENTRO = 0.04963756
eigenvalues EBANDS = -2135.01970533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50577499 eV
energy without entropy = -383.55541255 energy(sigma->0) = -383.52232084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2985833E-02 (-0.1848132E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1478486 magnetization
Broyden mixing:
rms(total) = 0.32489E-02 rms(broyden)= 0.32326E-02
rms(prec ) = 0.36667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
6.8990 3.2631 2.2516 2.2516 1.3044 1.3044 1.2270 0.8002 0.8002 1.0412
1.0412 0.8998 0.8998 0.6740 0.6740 0.6474 0.4088 0.4088 0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20156.85015605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15151302
PAW double counting = 18916.53747204 -18772.07016300
entropy T*S EENTRO = 0.04985519
eigenvalues EBANDS = -2134.46378915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50876082 eV
energy without entropy = -383.55861601 energy(sigma->0) = -383.52537922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2096392E-02 (-0.1150956E-04)
number of electron 184.0000044 magnetization
augmentation part 6.1478716 magnetization
Broyden mixing:
rms(total) = 0.22074E-02 rms(broyden)= 0.22027E-02
rms(prec ) = 0.24850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
7.4540 3.3609 2.2501 2.2501 1.3424 1.3424 1.2980 1.1232 0.8167 0.8167
0.8923 0.8923 0.8294 0.8294 0.8891 0.7118 0.7118 0.4088 0.4088 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.22465282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14844704
PAW double counting = 18917.36108332 -18772.89316927
entropy T*S EENTRO = 0.04991515
eigenvalues EBANDS = -2134.08898777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51085721 eV
energy without entropy = -383.56077236 energy(sigma->0) = -383.52749560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1032746E-02 (-0.4917266E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1478251 magnetization
Broyden mixing:
rms(total) = 0.11844E-02 rms(broyden)= 0.11786E-02
rms(prec ) = 0.13824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
7.5397 3.7056 2.3595 2.3595 1.3378 1.3378 1.2210 1.2210 1.1372 1.0083
1.0083 0.8079 0.8079 0.8305 0.8305 0.7418 0.7418 0.6504 0.4088 0.4088
0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.36020903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14638938
PAW double counting = 18916.52560223 -18772.05736155
entropy T*S EENTRO = 0.05001545
eigenvalues EBANDS = -2133.95283358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51188996 eV
energy without entropy = -383.56190541 energy(sigma->0) = -383.52856178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9736019E-03 (-0.4390339E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477994 magnetization
Broyden mixing:
rms(total) = 0.13379E-02 rms(broyden)= 0.13366E-02
rms(prec ) = 0.14772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
7.7735 4.2579 2.4270 2.4270 2.3026 1.2928 1.2928 0.8249 0.8249 1.0859
1.0859 0.9538 0.9538 0.7948 0.7948 0.7957 0.7957 0.7968 0.6685 0.4088
0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.41076007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14451163
PAW double counting = 18916.91197458 -18772.44401168
entropy T*S EENTRO = 0.05005404
eigenvalues EBANDS = -2133.90113920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51286356 eV
energy without entropy = -383.56291761 energy(sigma->0) = -383.52954824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5441268E-03 (-0.2469811E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477288 magnetization
Broyden mixing:
rms(total) = 0.65897E-03 rms(broyden)= 0.65557E-03
rms(prec ) = 0.74720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
8.1514 4.7679 2.4076 2.4076 2.1235 1.4685 1.2828 1.2828 1.1142 1.1142
0.8221 0.8221 0.8422 0.8422 0.9651 0.9651 0.7854 0.7854 0.7284 0.6816
0.4088 0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.46716484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14392447
PAW double counting = 18916.96077980 -18772.49307676
entropy T*S EENTRO = 0.04999740
eigenvalues EBANDS = -2133.84437488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340769 eV
energy without entropy = -383.56340508 energy(sigma->0) = -383.53007349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2216637E-03 (-0.1138892E-05)
number of electron 184.0000044 magnetization
augmentation part 6.1477523 magnetization
Broyden mixing:
rms(total) = 0.52861E-03 rms(broyden)= 0.52610E-03
rms(prec ) = 0.58829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
8.2426 5.0173 2.5521 2.5521 1.9625 1.9625 1.1808 1.1808 1.2730 1.2730
0.8273 0.8273 0.8373 0.8373 1.0620 0.8057 0.8057 0.8951 0.7952 0.7952
0.6684 0.4088 0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.49162305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14319566
PAW double counting = 18916.91366528 -18772.44591974
entropy T*S EENTRO = 0.04995996
eigenvalues EBANDS = -2133.81941459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362935 eV
energy without entropy = -383.56358931 energy(sigma->0) = -383.53028267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1339376E-03 (-0.6157387E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477651 magnetization
Broyden mixing:
rms(total) = 0.27620E-03 rms(broyden)= 0.27513E-03
rms(prec ) = 0.31246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
8.4409 5.2654 2.8352 2.8352 2.0712 2.0712 1.3050 1.3050 1.0951 1.0951
0.8263 0.8263 0.8361 0.8361 1.0613 1.0613 0.7901 0.7901 0.8612 0.8612
0.8365 0.6664 0.4088 0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.51981722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14322687
PAW double counting = 18916.62206946 -18772.15434218
entropy T*S EENTRO = 0.05000054
eigenvalues EBANDS = -2133.79140789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376329 eV
energy without entropy = -383.56376383 energy(sigma->0) = -383.53043014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8459574E-04 (-0.4490491E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477825 magnetization
Broyden mixing:
rms(total) = 0.28919E-03 rms(broyden)= 0.28843E-03
rms(prec ) = 0.31868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
8.4088 5.7296 3.2055 2.4051 2.0153 1.8956 1.5074 1.5074 1.1516 1.1516
0.8270 0.8270 1.1450 1.0655 0.8270 0.8270 0.8855 0.8855 0.9268 0.7778
0.7778 0.7490 0.6704 0.4088 0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.54368129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14334804
PAW double counting = 18916.40085623 -18771.93312076
entropy T*S EENTRO = 0.05001166
eigenvalues EBANDS = -2133.76776889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51384788 eV
energy without entropy = -383.56385954 energy(sigma->0) = -383.53051844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2395485E-04 (-0.1087506E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477738 magnetization
Broyden mixing:
rms(total) = 0.18414E-03 rms(broyden)= 0.18404E-03
rms(prec ) = 0.20703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6199
8.5910 5.9549 3.4105 2.2997 2.2997 1.9504 1.9504 1.2320 1.2320 0.8269
0.8269 1.2042 1.1602 1.1602 1.0466 1.0466 0.8256 0.8256 0.7792 0.7792
0.8141 0.8141 0.7855 0.6697 0.4088 0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.54415898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14343130
PAW double counting = 18916.50069145 -18772.03293963
entropy T*S EENTRO = 0.05000628
eigenvalues EBANDS = -2133.76740940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51387184 eV
energy without entropy = -383.56387812 energy(sigma->0) = -383.53054060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2946690E-04 (-0.1123344E-06)
number of electron 184.0000044 magnetization
augmentation part 6.1477686 magnetization
Broyden mixing:
rms(total) = 0.20740E-03 rms(broyden)= 0.20713E-03
rms(prec ) = 0.23093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
8.7252 6.1758 3.6010 2.5343 2.4168 2.4168 1.4644 1.4644 1.1481 1.1481
1.2876 0.8267 0.8267 1.1053 1.1053 0.8255 0.8255 1.0049 1.0049 0.8295
0.8295 0.8027 0.8027 0.7412 0.6692 0.4088 0.4088 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.55165862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14345897
PAW double counting = 18916.57849267 -18772.11073279
entropy T*S EENTRO = 0.05000354
eigenvalues EBANDS = -2133.75997220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51390131 eV
energy without entropy = -383.56390485 energy(sigma->0) = -383.53056915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1157687E-04 (-0.4535496E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477650 magnetization
Broyden mixing:
rms(total) = 0.10467E-03 rms(broyden)= 0.10442E-03
rms(prec ) = 0.11841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
8.7946 6.3495 3.8256 2.5937 2.4222 2.4222 1.5719 1.5719 1.2643 1.2643
1.2691 1.2691 1.1072 1.1072 0.8269 0.8269 0.8257 0.8257 0.9656 0.8889
0.8889 0.7824 0.7824 0.7873 0.7873 0.4088 0.4088 0.6681 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.55367523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14338601
PAW double counting = 18916.56337550 -18772.09562834
entropy T*S EENTRO = 0.05000274
eigenvalues EBANDS = -2133.75788069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51391288 eV
energy without entropy = -383.56391562 energy(sigma->0) = -383.53058046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8856518E-05 (-0.5770993E-07)
number of electron 184.0000044 magnetization
augmentation part 6.1477650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.89480154
-Hartree energ DENC = -20157.55625686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14335060
PAW double counting = 18916.55885263 -18772.09110799
entropy T*S EENTRO = 0.04999013
eigenvalues EBANDS = -2133.75525738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51392174 eV
energy without entropy = -383.56391187 energy(sigma->0) = -383.53058512
--------------------------------------------------------------------------------------------------------
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 -57.5917 2 -57.4302 3 -57.9718 4 -57.6496 5 -57.5657
6 -58.0262 7 -93.0746 8 -93.5278 9 -93.0597 10 -92.7950
11 -92.7830 12 -93.1748 13 -93.5769 14 -93.1393 15 -92.8337
16 -92.8022 17 -79.3761 18 -79.7210 19 -80.4364 20 -80.2501
21 -79.4976 22 -79.8105 23 -80.5026 24 -80.2939 25 -71.9854
26 -72.2375 27 -72.2556 28 -71.9488 29 -72.1629 30 -72.3430
31 -41.7066 32 -41.6135 33 -43.4192 34 -41.2266 35 -41.1826
36 -41.2857 37 -41.7687 38 -41.8040 39 -41.7405 40 -44.7579
41 -44.6925 42 -39.7610 43 -39.7332 44 -39.6979 45 -39.7705
46 -39.7299 47 -39.8112 48 -42.9293 49 -42.9462 50 -42.9230
51 -42.9685 52 -41.7669 53 -41.6776 54 -43.5359 55 -41.3697
56 -41.3066 57 -41.4450 58 -41.8216 59 -41.8513 60 -41.7997
61 -44.8255 62 -44.7359 63 -39.9207 64 -39.8497 65 -39.8546
66 -39.8390 67 -39.7508 68 -39.8088 69 -42.9196 70 -42.9255
71 -43.0480 72 -43.0637
E-fermi : -5.1942 XC(G=0): -1.0386 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0634 2.00000
2 -25.0113 2.00000
3 -24.5115 2.00000
4 -24.4554 2.00000
5 -24.1536 2.00000
6 -24.0707 2.00000
7 -23.6444 2.00000
8 -23.5383 2.00000
9 -20.5276 2.00000
10 -20.5128 2.00000
11 -20.3433 2.00000
12 -20.3258 2.00000
13 -19.5585 2.00000
14 -19.5439 2.00000
15 -17.2968 2.00000
16 -17.2336 2.00000
17 -16.7994 2.00000
18 -16.7058 2.00000
19 -16.3914 2.00000
20 -16.2818 2.00000
21 -13.7135 2.00000
22 -13.5979 2.00000
23 -13.3717 2.00000
24 -13.2363 2.00000
25 -12.8133 2.00000
26 -12.7723 2.00000
27 -12.5621 2.00000
28 -12.5166 2.00000
29 -12.2679 2.00000
30 -12.1422 2.00000
31 -11.7061 2.00000
32 -11.6294 2.00000
33 -11.4550 2.00000
34 -11.3618 2.00000
35 -11.3202 2.00000
36 -11.3133 2.00000
37 -10.5645 2.00000
38 -10.5220 2.00000
39 -10.2444 2.00000
40 -10.1807 2.00000
41 -10.0079 2.00000
42 -9.9295 2.00000
43 -9.8544 2.00000
44 -9.7891 2.00000
45 -9.6615 2.00000
46 -9.6309 2.00000
47 -9.5588 2.00000
48 -9.4870 2.00000
49 -9.4584 2.00000
50 -9.3900 2.00000
51 -9.2726 2.00000
52 -9.1711 2.00000
53 -9.1602 2.00000
54 -9.0993 2.00000
55 -9.0864 2.00000
56 -8.9521 2.00000
57 -8.8004 2.00000
58 -8.7267 2.00000
59 -8.6498 2.00000
60 -8.6370 2.00000
61 -8.4759 2.00000
62 -8.4509 2.00000
63 -8.2269 2.00000
64 -8.1983 2.00000
65 -8.1044 2.00000
66 -8.0787 2.00000
67 -7.9335 2.00000
68 -7.9289 2.00000
69 -7.8597 2.00000
70 -7.7957 2.00000
71 -7.5336 2.00000
72 -7.4725 2.00000
73 -7.4289 2.00000
74 -7.3559 2.00000
75 -7.2000 2.00000
76 -7.1036 2.00000
77 -7.0779 2.00000
78 -7.0466 2.00000
79 -6.8769 2.00000
80 -6.8612 2.00000
81 -6.7681 2.00000
82 -6.7365 2.00000
83 -6.7068 2.00000
84 -6.5729 2.00000
85 -6.1005 2.00000
86 -6.0439 2.00000
87 -5.9613 2.00000
88 -5.9009 2.00001
89 -5.4038 2.05883
90 -5.4017 2.05722
91 -5.3517 1.97351
92 -5.3316 1.91043
93 -0.8346 -0.00000
94 -0.7687 -0.00000
95 -0.3736 -0.00000
96 -0.3479 -0.00000
97 -0.2083 -0.00000
98 -0.1100 -0.00000
99 -0.0659 -0.00000
100 -0.0432 -0.00000
101 0.1393 0.00000
102 0.2366 0.00000
103 0.2836 0.00000
104 0.3336 0.00000
105 0.3713 0.00000
106 0.4077 0.00000
107 0.5092 0.00000
108 0.5214 0.00000
109 0.5405 0.00000
110 0.5975 0.00000
111 0.6345 0.00000
112 0.6602 0.00000
113 0.6718 0.00000
114 0.6974 0.00000
115 0.7508 0.00000
116 0.7585 0.00000
117 0.7990 0.00000
118 0.8161 0.00000
119 0.8285 0.00000
120 0.8438 0.00000
121 0.9053 0.00000
122 0.9155 0.00000
123 0.9245 0.00000
124 1.0297 0.00000
125 1.0489 0.00000
126 1.0806 0.00000
127 1.0982 0.00000
128 1.1129 0.00000
129 1.1414 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 -0.005 -0.014 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 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.22484 3577.20005 5158.45704 590.21087 -453.02133 1366.53772
Hartree 7063.04578 5705.15856 7389.35904 491.82289 -379.91380 1323.51052
E(xc) -723.80874 -724.02718 -723.84726 0.27885 -0.29811 -0.11432
Local -14120.13767-11271.32761-14514.80003 -1074.06932 811.25377 -2691.86661
n-local -65.33418 -63.01666 -64.65926 0.02562 -0.27819 -1.20750
augment 10.96935 10.21064 10.07258 -0.36068 1.46897 -0.06227
Kinetic 2745.98359 2741.94384 2721.34715 -7.72102 20.72108 3.24126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2942738 -11.0956258 -11.3079864 0.1872174 -0.0676027 0.0388002
in kB -2.0106033 -1.9752400 -2.0130444 0.0333284 -0.0120346 0.0069072
external PRESSURE = -1.9996292 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.193E-03 0.193E-04 -.147E-04
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.271E+02 -.313E+00 -.303E+01 -.269E+00 -.135E-03 -.141E-03 -.141E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 -.834E-04 0.269E-04 -.995E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.175E+00 0.258E+01 0.398E-05 -.180E-03 0.194E-04
0.883E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.844E+02 -.286E+01 0.550E+00 0.125E+01 0.348E-03 -.212E-03 0.137E-03
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.221E+01 0.167E+01 0.125E+01 0.119E-03 -.129E-03 0.782E-04
0.786E+02 0.547E+02 -.166E+01 -.808E+02 -.565E+02 0.699E-01 0.216E+01 0.181E+01 0.158E+01 -.995E-04 0.262E-04 -.899E-04
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.235E+02 0.151E+00 0.287E+01 -.164E+01 -.755E-04 -.232E-04 -.418E-05
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.244E+01 0.118E+01 -.674E-03 0.555E-03 -.397E-03
-.611E+02 0.938E+02 0.731E+02 0.627E+02 -.948E+02 -.740E+02 -.163E+01 0.997E+00 0.874E+00 0.101E-02 -.337E-03 -.256E-03
0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.756E+02 0.192E+00 0.217E+01 -.137E+01 0.102E-03 -.866E-03 0.182E-03
-.239E+02 -.478E+02 -.467E+02 0.221E+02 0.506E+02 0.471E+02 0.175E+01 -.276E+01 -.368E+00 0.232E-03 -.402E-03 0.158E-03
-.371E+02 -.868E+02 -.564E+02 0.350E+02 0.864E+02 0.590E+02 0.207E+01 0.421E+00 -.262E+01 -.172E-04 -.187E-03 0.846E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.196E+01 0.220E+01 0.148E+01 -.324E-03 -.358E-03 0.266E-03
0.599E+02 0.957E+02 0.862E+02 -.618E+02 -.960E+02 -.878E+02 0.180E+01 0.327E+00 0.160E+01 0.670E-03 -.189E-03 0.271E-03
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.198E+00 -.198E+01 0.715E-03 0.426E-04 -.741E-04
-.933E+02 -.652E+02 0.260E+03 0.129E+03 0.626E+02 -.270E+03 -.360E+02 0.264E+01 0.104E+02 -.789E-04 -.108E-04 -.337E-03
0.661E+02 -.555E+02 -.104E+03 -.730E+02 0.526E+02 0.121E+03 0.690E+01 0.293E+01 -.176E+02 -.771E-03 0.167E-03 -.252E-03
0.582E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.882E+01 -.164E+01 -.102E-03 -.548E-04 -.849E-04
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.854E+01 -.150E-03 -.513E-04 0.101E-03
-.201E+02 0.263E+02 0.288E+03 0.501E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.324E-03 -.314E-03 0.135E-03
-.193E+03 0.455E+02 -.831E+02 0.198E+03 -.437E+02 0.978E+02 -.535E+01 -.183E+01 -.148E+02 -.674E-05 -.773E-03 0.212E-03
-.795E+02 -.116E+03 0.249E+03 0.690E+02 0.828E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 0.117E-03 -.161E-03 0.320E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.467E+01 -.263E+02 0.139E+02 0.234E+02 -.191E-03 -.196E-03 0.947E-04
-.184E+02 0.484E+02 -.593E+01 0.183E+02 -.501E+02 0.630E+01 0.933E-01 0.162E+01 -.362E+00 0.120E-03 -.272E-03 -.322E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.114E+01 0.153E+02 -.309E+01 -.112E-03 0.104E-03 0.388E-03
-.130E+02 -.120E+03 0.601E+02 -.761E+00 0.121E+03 -.647E+02 0.138E+02 -.190E+00 0.465E+01 0.960E-03 0.174E-03 0.435E-04
-.285E+02 0.124E+03 0.274E+00 0.275E+02 -.124E+03 0.162E+00 0.108E+01 0.626E+00 -.425E+00 0.366E-03 -.253E-03 0.329E-03
-.603E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.530E+01 -.608E+01 -.176E-03 -.161E-03 -.329E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.589E+01 -.350E-04 0.250E-03 0.249E-03
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.542E-04 0.826E-05 0.906E-05
0.790E+01 -.737E+02 -.428E+02 -.677E+01 0.785E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.464E-04 0.118E-04 0.670E-05
0.442E+02 -.463E+02 0.773E+02 -.504E+02 0.497E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 0.267E-04 -.211E-04 -.152E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 -.378E-04 -.371E-04 -.360E-04
-.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 -.335E-04 -.509E-04 -.444E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 -.905E-05 -.264E-04 -.226E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.400E-04 0.655E-05 -.240E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.374E-04 0.484E-06 0.297E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.547E-05 -.145E-04 -.180E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 -.195E-04 -.340E-05 -.246E-04
0.112E+03 0.322E+00 -.449E+02 -.119E+03 -.220E+01 0.482E+02 0.736E+01 0.187E+01 -.336E+01 -.697E-04 -.153E-04 0.410E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.867E+00 0.286E+01 -.205E-04 0.814E-04 -.132E-03
0.638E+01 -.625E+02 -.269E+02 -.644E+01 0.649E+02 0.288E+02 0.603E-01 -.245E+01 -.189E+01 -.485E-04 0.144E-03 0.121E-04
-.168E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 0.219E-03 -.126E-03 0.347E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.729E+00 0.299E+01 0.118E-03 -.758E-04 -.122E-03
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.210E+00 0.195E+01 0.205E+01 0.125E+01 -.428E-04 -.167E-03 -.496E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.149E-03 -.152E-03 0.672E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.347E-03 0.115E-03 0.721E-05
-.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.338E+01 -.421E+01 -.473E+01 0.153E-03 0.206E-03 0.284E-03
-.452E+02 -.386E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 0.212E-03 0.633E-04 -.105E-03
-.570E+01 -.537E+02 -.598E+02 0.686E+01 0.569E+02 0.661E+02 -.116E+01 -.319E+01 -.633E+01 0.162E-03 0.992E-04 0.148E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.100E+00 -.523E+01 -.800E-06 -.410E-04 -.186E-05
-.926E+02 0.163E+02 -.779E+01 0.975E+02 -.181E+02 0.695E+01 -.489E+01 0.182E+01 0.845E+00 -.284E-04 -.501E-04 0.142E-05
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.462E-04 -.210E-04 -.510E-06
0.163E+02 -.334E+01 -.799E+02 -.163E+02 0.235E+01 0.852E+02 0.322E-01 0.994E+00 -.528E+01 0.740E-04 -.585E-04 0.297E-04
0.465E+02 0.254E+02 0.760E+01 -.498E+02 -.290E+02 -.993E+01 0.326E+01 0.364E+01 0.233E+01 0.125E-03 -.601E-04 0.516E-04
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.778E+00 0.724E-04 -.197E-04 0.371E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 0.222E-04 -.569E-05 0.903E-05
0.472E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.231E+00 -.556E+00 -.532E+01 0.231E-04 -.227E-04 0.529E-04
0.626E+02 -.139E+02 -.374E+00 -.674E+02 0.116E+02 -.729E+00 0.474E+01 0.232E+01 0.110E+01 0.197E-04 -.344E-04 0.174E-04
-.347E+02 -.887E+02 0.866E+02 0.368E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 0.252E-04 0.146E-04 -.433E-04
-.367E+02 -.900E+02 -.711E+02 0.370E+02 0.961E+02 0.768E+02 -.343E+00 -.604E+01 -.569E+01 -.168E-04 0.261E-04 0.725E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.158E+00 0.298E+01 -.378E-04 -.775E-04 0.870E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 -.123E-03 -.442E-04 0.187E-05
0.383E+02 0.423E+02 -.575E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.982E+00 0.179E-03 0.161E-04 0.150E-04
0.821E+01 0.474E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.540E+00 -.179E+01 0.249E+01 0.119E-03 -.872E-04 0.116E-03
0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.560E+01 0.264E+02 0.231E+01 -.201E+01 -.195E+00 0.216E-03 -.832E-04 0.100E-04
0.196E+02 0.561E+02 -.245E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 0.154E-03 0.113E-03 -.524E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 -.385E-04 -.231E-03 -.122E-03
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.567E+01 0.414E+01 -.147E+01 -.183E-03 0.121E-03 -.138E-03
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.224E-03 -.257E-04 0.268E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.850E-04 0.308E-03 -.152E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.586E+02 -.318E+02 -.107E-12 0.369E-12 0.711E-13 -.395E+02 0.586E+02 0.318E+02 0.243E-02 -.412E-02 0.773E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07540 10.58397 4.58464 0.001065 0.001650 0.001473
7.63423 7.98011 3.85247 -0.002893 -0.002521 0.001111
3.72800 9.15936 3.10380 0.000347 0.003915 0.000707
19.73038 12.73337 7.60528 0.000779 0.000149 -0.001659
16.83231 11.57849 7.62301 -0.003558 -0.001127 0.004584
18.23214 15.47518 7.60325 -0.000392 0.003241 -0.003294
7.69309 9.84378 3.95733 -0.006690 -0.007894 -0.003145
4.67447 10.75333 3.37001 0.002501 -0.000392 -0.004364
10.43727 10.82738 5.09829 0.004084 0.014942 -0.006784
13.11295 9.53865 5.11068 0.006463 -0.004260 0.002247
10.86842 8.48591 6.96451 0.001906 -0.007979 0.005386
18.54585 11.45614 6.88698 -0.000606 0.007036 0.004659
19.65920 14.46589 6.93190 0.016706 0.007668 -0.000744
19.45583 8.40413 6.83301 0.001810 0.000552 0.003106
17.50819 6.37633 5.77648 -0.008716 -0.001157 0.007669
17.35508 7.29309 8.70177 0.003558 0.000299 -0.014433
8.07091 10.50627 2.49044 0.001079 -0.005704 -0.008240
8.89324 10.24787 5.02098 0.004455 -0.003176 0.000255
5.40944 11.26873 1.95515 -0.004464 -0.001897 -0.000097
3.61463 11.97623 3.77483 0.002294 -0.001364 0.005131
18.47864 11.62124 5.24216 0.000282 -0.001481 0.001519
19.13832 9.96149 7.25176 0.005825 -0.000270 0.004107
19.53415 14.24993 5.27480 0.007896 -0.001799 -0.001179
21.08738 15.29453 7.16688 -0.010523 0.006214 0.000357
11.48001 9.57028 5.72346 0.006749 -0.000272 0.000475
9.99389 9.24147 8.24572 -0.001952 -0.001259 0.000531
13.77274 11.13293 5.20367 0.004117 -0.002694 0.001086
18.09519 7.36034 7.10407 -0.005062 0.001583 0.010821
18.41055 7.66856 10.00612 -0.002188 -0.000257 0.004372
18.55907 5.12216 5.21716 -0.003471 0.001396 -0.001310
5.72671 10.01160 5.46172 0.001307 0.003880 -0.003250
6.31074 11.60078 4.94700 0.000802 -0.001510 -0.004031
7.30525 10.90860 2.02896 -0.001072 -0.000065 -0.002044
7.47952 7.52019 4.84002 -0.002131 -0.002921 0.001072
8.58581 7.59948 3.45103 -0.001466 -0.003024 0.000650
6.83085 7.63841 3.18207 -0.000778 -0.000401 0.000679
2.93254 9.28344 2.35300 -0.001117 0.002205 -0.000441
3.26195 8.80479 4.03663 -0.003235 0.001381 0.001315
4.40006 8.36313 2.74962 -0.002550 -0.002702 -0.000249
4.85464 11.73215 1.30790 -0.001064 0.000701 0.001046
2.76282 11.72876 4.16515 0.000838 -0.003812 0.001442
10.92919 11.22800 3.75004 -0.000010 -0.001215 0.008176
10.40297 12.00492 6.01430 -0.001979 -0.007047 -0.003977
13.83264 8.48945 5.89892 -0.003322 -0.000364 -0.003388
13.17569 9.19211 3.65872 -0.001022 0.000448 0.002563
9.92393 7.50274 6.36060 0.002339 0.000973 -0.002516
12.05229 7.80060 7.55406 -0.000643 0.000801 -0.002492
9.04533 9.57111 8.08159 -0.002908 -0.003782 -0.003428
10.47360 9.84985 8.90567 -0.002967 0.000973 -0.001122
14.45802 11.43179 4.51312 0.001403 -0.001518 0.001332
13.94804 11.57659 6.10243 0.004143 -0.000392 0.000499
19.60709 12.76390 8.70152 0.001812 0.003185 0.002003
20.75257 12.35817 7.41826 -0.000777 0.006466 -0.002247
18.84666 12.46876 4.91425 0.000833 -0.001134 0.000815
16.83618 11.37992 8.70541 -0.003547 0.002379 -0.001226
16.16984 10.83962 7.14628 0.001084 -0.000455 0.004650
16.39896 12.57759 7.45999 -0.000788 -0.004154 0.000547
18.20953 16.48369 7.16240 -0.001194 0.003229 -0.000523
18.29408 15.58546 8.69737 0.001827 0.001619 -0.000795
17.27017 14.99196 7.37567 -0.005673 0.001285 0.000690
19.77246 14.99873 4.70568 0.004333 0.000506 -0.001027
21.09848 15.99441 7.83722 -0.002074 -0.000475 -0.000894
19.80141 8.30243 5.38171 0.001668 0.001951 0.001813
20.63108 7.99558 7.65498 0.001871 -0.000252 0.003153
16.25478 5.73609 6.26947 0.003647 0.006979 -0.001615
17.26341 7.23279 4.58272 -0.000718 0.004451 -0.003868
16.23851 8.28031 8.79466 -0.004042 -0.005925 0.001633
16.83958 5.90433 8.87677 0.002916 -0.006445 -0.000702
18.60824 8.64057 10.22934 -0.002437 0.004629 -0.001762
19.22162 7.08721 10.20264 0.002099 -0.001561 0.001968
19.29705 5.34309 4.55268 -0.002456 0.000315 -0.005069
18.84508 4.36580 5.83497 -0.004356 -0.002342 -0.003733
-----------------------------------------------------------------------------------
total drift: 0.000163 -0.016805 -0.004687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5139217400 eV
energy without entropy= -383.5639118691 energy(sigma->0) = -383.53058512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.178
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 733.557
User time (sec): 653.027
System time (sec): 80.530
Elapsed time (sec): 735.718
Maximum memory used (kb): 1305440.
Average memory used (kb): N/A
Minor page faults: 384855
Major page faults: 0
Voluntary context switches: 13637