iterations/neb0_image01_iter43_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:12:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 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 0.509- 56 1.10 55 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 1.88
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.156 0.537 0.224- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.499 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.348- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.546 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.562 0.250- 9 1.48
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.459 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.498- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.50
68 0.562 0.294 0.592- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202585430 0.529388400 0.305251040
0.254370180 0.398733950 0.257048180
0.124151170 0.458034850 0.206949020
0.657680580 0.637148210 0.506983290
0.560962810 0.578794120 0.508846390
0.607688470 0.774068310 0.506662370
0.256332570 0.491869770 0.263614530
0.155904560 0.537497400 0.224421140
0.348051430 0.541460990 0.339764770
0.437283270 0.476741240 0.340971480
0.362445540 0.424246100 0.464254560
0.618239050 0.572987250 0.459661590
0.655349470 0.723607380 0.461753000
0.648715580 0.420432600 0.456154610
0.583516940 0.319183490 0.385303140
0.578465170 0.364292010 0.579976050
0.268695490 0.524169900 0.165227650
0.296812730 0.511708830 0.333747480
0.180233830 0.562993670 0.129879480
0.120801440 0.598400720 0.252832720
0.616166640 0.580977370 0.349842250
0.638566100 0.498518470 0.484273770
0.652449090 0.712172180 0.351185330
0.702539390 0.765872280 0.477365900
0.382925530 0.478858040 0.381938740
0.332913390 0.461620990 0.549589400
0.459412990 0.556272200 0.347504320
0.603193140 0.368369750 0.473819100
0.613471870 0.383279190 0.667428520
0.618343020 0.256426770 0.347535390
0.190871770 0.500773000 0.363610800
0.210613560 0.580266330 0.329025910
0.243562670 0.545570850 0.134596850
0.249175490 0.375413320 0.322579330
0.286035790 0.379415610 0.230489190
0.227560250 0.381911810 0.212378070
0.097682910 0.464605390 0.156837640
0.108518820 0.440630510 0.269222840
0.146385810 0.417987350 0.183417600
0.161651230 0.586769760 0.087399100
0.092155750 0.585861750 0.278070740
0.364467920 0.561680650 0.250490140
0.346675210 0.599978070 0.400713090
0.460947430 0.423959170 0.392838190
0.439145830 0.459484600 0.244314800
0.331036330 0.375250330 0.423646960
0.401909010 0.389830970 0.503267850
0.301358390 0.478112740 0.538327430
0.348686110 0.492624030 0.593330880
0.482155420 0.571477110 0.301166510
0.465438550 0.578886140 0.406733050
0.653830330 0.638533550 0.580093350
0.691835340 0.618870880 0.494196790
0.628226940 0.623312560 0.327513830
0.560635670 0.569318980 0.581122990
0.538906770 0.541786640 0.477196810
0.546311520 0.628528780 0.497510810
0.606860740 0.824560530 0.477345760
0.609864770 0.779548820 0.579721850
0.575510140 0.750027070 0.491993490
0.659492260 0.750074540 0.313305100
0.703147290 0.800179920 0.522825670
0.660086860 0.415297560 0.359224990
0.687904890 0.399671320 0.511025890
0.541697220 0.287468440 0.417915690
0.575380500 0.361848850 0.305488640
0.540881170 0.413159560 0.586632920
0.561669990 0.294463200 0.591537170
0.620051210 0.432163250 0.681399240
0.640696170 0.354611740 0.680530670
0.642718460 0.267256000 0.302838680
0.627668480 0.218005000 0.388145640
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)
0.20258543 0.52938840 0.30525104
0.25437018 0.39873395 0.25704818
0.12415117 0.45803485 0.20694902
0.65768058 0.63714821 0.50698329
0.56096281 0.57879412 0.50884639
0.60768847 0.77406831 0.50666237
0.25633257 0.49186977 0.26361453
0.15590456 0.53749740 0.22442114
0.34805143 0.54146099 0.33976477
0.43728327 0.47674124 0.34097148
0.36244554 0.42424610 0.46425456
0.61823905 0.57298725 0.45966159
0.65534947 0.72360738 0.46175300
0.64871558 0.42043260 0.45615461
0.58351694 0.31918349 0.38530314
0.57846517 0.36429201 0.57997605
0.26869549 0.52416990 0.16522765
0.29681273 0.51170883 0.33374748
0.18023383 0.56299367 0.12987948
0.12080144 0.59840072 0.25283272
0.61616664 0.58097737 0.34984225
0.63856610 0.49851847 0.48427377
0.65244909 0.71217218 0.35118533
0.70253939 0.76587228 0.47736590
0.38292553 0.47885804 0.38193874
0.33291339 0.46162099 0.54958940
0.45941299 0.55627220 0.34750432
0.60319314 0.36836975 0.47381910
0.61347187 0.38327919 0.66742852
0.61834302 0.25642677 0.34753539
0.19087177 0.50077300 0.36361080
0.21061356 0.58026633 0.32902591
0.24356267 0.54557085 0.13459685
0.24917549 0.37541332 0.32257933
0.28603579 0.37941561 0.23048919
0.22756025 0.38191181 0.21237807
0.09768291 0.46460539 0.15683764
0.10851882 0.44063051 0.26922284
0.14638581 0.41798735 0.18341760
0.16165123 0.58676976 0.08739910
0.09215575 0.58586175 0.27807074
0.36446792 0.56168065 0.25049014
0.34667521 0.59997807 0.40071309
0.46094743 0.42395917 0.39283819
0.43914583 0.45948460 0.24431480
0.33103633 0.37525033 0.42364696
0.40190901 0.38983097 0.50326785
0.30135839 0.47811274 0.53832743
0.34868611 0.49262403 0.59333088
0.48215542 0.57147711 0.30116651
0.46543855 0.57888614 0.40673305
0.65383033 0.63853355 0.58009335
0.69183534 0.61887088 0.49419679
0.62822694 0.62331256 0.32751383
0.56063567 0.56931898 0.58112299
0.53890677 0.54178664 0.47719681
0.54631152 0.62852878 0.49751081
0.60686074 0.82456053 0.47734576
0.60986477 0.77954882 0.57972185
0.57551014 0.75002707 0.49199349
0.65949226 0.75007454 0.31330510
0.70314729 0.80017992 0.52282567
0.66008686 0.41529756 0.35922499
0.68790489 0.39967132 0.51102589
0.54169722 0.28746844 0.41791569
0.57538050 0.36184885 0.30548864
0.54088117 0.41315956 0.58663292
0.56166999 0.29446320 0.59153717
0.62005121 0.43216325 0.68139924
0.64069617 0.35461174 0.68053067
0.64271846 0.26725600 0.30283868
0.62766848 0.21800500 0.38814564
position of ions in cartesian coordinates (Angst):
6.07756290 10.58776800 4.57876560
7.63110540 7.97467900 3.85572270
3.72453510 9.16069700 3.10423530
19.73041740 12.74296420 7.60474935
16.82888430 11.57588240 7.63269585
18.23065410 15.48136620 7.59993555
7.68997710 9.83739540 3.95421795
4.67713680 10.74994800 3.36631710
10.44154290 10.82921980 5.09647155
13.11849810 9.53482480 5.11457220
10.87336620 8.48492200 6.96381840
18.54717150 11.45974500 6.89492385
19.66048410 14.47214760 6.92629500
19.46146740 8.40865200 6.84231915
17.50550820 6.38366980 5.77954710
17.35395510 7.28584020 8.69964075
8.06086470 10.48339800 2.47841475
8.90438190 10.23417660 5.00621220
5.40701490 11.25987340 1.94819220
3.62404320 11.96801440 3.79249080
18.48499920 11.61954740 5.24763375
19.15698300 9.97036940 7.26410655
19.57347270 14.24344360 5.26777995
21.07618170 15.31744560 7.16048850
11.48776590 9.57716080 5.72908110
9.98740170 9.23241980 8.24384100
13.78238970 11.12544400 5.21256480
18.09579420 7.36739500 7.10728650
18.40415610 7.66558380 10.01142780
18.55029060 5.12853540 5.21303085
5.72615310 10.01546000 5.45416200
6.31840680 11.60532660 4.93538865
7.30688010 10.91141700 2.01895275
7.47526470 7.50826640 4.83868995
8.58107370 7.58831220 3.45733785
6.82680750 7.63823620 3.18567105
2.93048730 9.29210780 2.35256460
3.25556460 8.81261020 4.03834260
4.39157430 8.35974700 2.75126400
4.84953690 11.73539520 1.31098650
2.76467250 11.71723500 4.17106110
10.93403760 11.23361300 3.75735210
10.40025630 11.99956140 6.01069635
13.82842290 8.47918340 5.89257285
13.17437490 9.18969200 3.66472200
9.93108990 7.50500660 6.35470440
12.05727030 7.79661940 7.54901775
9.04075170 9.56225480 8.07491145
10.46058330 9.85248060 8.89996320
14.46466260 11.42954220 4.51749765
13.96315650 11.57772280 6.10099575
19.61490990 12.77067100 8.70140025
20.75506020 12.37741760 7.41295185
18.84680820 12.46625120 4.91270745
16.81907010 11.38637960 8.71684485
16.16720310 10.83573280 7.15795215
16.38934560 12.57057560 7.46266215
18.20582220 16.49121060 7.16018640
18.29594310 15.59097640 8.69582775
17.26530420 15.00054140 7.37990235
19.78476780 15.00149080 4.69957650
21.09441870 16.00359840 7.84238505
19.80260580 8.30595120 5.38837485
20.63714670 7.99342640 7.66538835
16.25091660 5.74936880 6.26873535
17.26141500 7.23697700 4.58232960
16.22643510 8.26319120 8.79949380
16.85009970 5.88926400 8.87305755
18.60153630 8.64326500 10.22098860
19.22088510 7.09223480 10.20796005
19.28155380 5.34512000 4.54258020
18.83005440 4.36010000 5.82218460
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2379
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447232E+04 (-0.4419128E+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 = 13790.95805128
-Hartree energ DENC = -19309.84381154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70492286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02157422
eigenvalues EBANDS = -1103.45876451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.23192449 eV
energy without entropy = 1447.21035027 energy(sigma->0) = 1447.22473309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219396E+04 (-0.1142305E+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 = 13790.95805128
-Hartree energ DENC = -19309.84381154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70492286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01757119
eigenvalues EBANDS = -2322.85055375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.83613222 eV
energy without entropy = 227.81856103 energy(sigma->0) = 227.83027516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906887E+03 (-0.5872856E+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 = 13790.95805128
-Hartree energ DENC = -19309.84381154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70492286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02846858
eigenvalues EBANDS = -2913.55013014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85254677 eV
energy without entropy = -362.88101535 energy(sigma->0) = -362.86203630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065754E+02 (-0.7038741E+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 = 13790.95805128
-Hartree energ DENC = -19309.84381154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70492286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03906530
eigenvalues EBANDS = -2984.21826576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51008568 eV
energy without entropy = -433.54915098 energy(sigma->0) = -433.52310745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585815E+01 (-0.1583453E+01)
number of electron 184.0000071 magnetization
augmentation part 8.2860451 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+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 = 13790.95805128
-Hartree energ DENC = -19309.84381154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70492286
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03944537
eigenvalues EBANDS = -2985.80446114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09590099 eV
energy without entropy = -435.13534636 energy(sigma->0) = -435.10904945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600214E+02 (-0.1481901E+02)
number of electron 184.0000056 magnetization
augmentation part 6.3924494 magnetization
Broyden mixing:
rms(total) = 0.20787E+01 rms(broyden)= 0.20780E+01
rms(prec ) = 0.21171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -19738.84106861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02620232
PAW double counting = 10121.35963926 -9975.86811092
entropy T*S EENTRO = 0.04452218
eigenvalues EBANDS = -2531.01469912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09375801 eV
energy without entropy = -389.13828020 energy(sigma->0) = -389.10859874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3484324E+01 (-0.1312365E+01)
number of electron 184.0000053 magnetization
augmentation part 6.0992904 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -19881.50797118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25401966
PAW double counting = 15014.15464097 -14869.38627067
entropy T*S EENTRO = 0.03603997
eigenvalues EBANDS = -2392.35964975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60943414 eV
energy without entropy = -385.64547411 energy(sigma->0) = -385.62144746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1465370E+01 (-0.2163138E+00)
number of electron 184.0000054 magnetization
augmentation part 6.1958015 magnetization
Broyden mixing:
rms(total) = 0.42618E+00 rms(broyden)= 0.42613E+00
rms(prec ) = 0.44514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.2812 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -19954.60208028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24844077
PAW double counting = 17233.43858723 -17088.87936713
entropy T*S EENTRO = 0.03466681
eigenvalues EBANDS = -2321.58406881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14406454 eV
energy without entropy = -384.17873135 energy(sigma->0) = -384.15562015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5847629E+00 (-0.6440699E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1680018 magnetization
Broyden mixing:
rms(total) = 0.98893E-01 rms(broyden)= 0.98774E-01
rms(prec ) = 0.11892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.3142 1.0628 0.9927 0.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20038.12180659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45900853
PAW double counting = 18917.14144032 -18772.89027119
entropy T*S EENTRO = 0.04561490
eigenvalues EBANDS = -2241.39304447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55930163 eV
energy without entropy = -383.60491653 energy(sigma->0) = -383.57450660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4791807E-01 (-0.1508175E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1567696 magnetization
Broyden mixing:
rms(total) = 0.82260E-01 rms(broyden)= 0.82147E-01
rms(prec ) = 0.99398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.2278 1.4529 1.0501 1.0501 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20057.31037685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98724060
PAW double counting = 18988.72242467 -18844.44147048
entropy T*S EENTRO = 0.04672297
eigenvalues EBANDS = -2222.71568134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51138356 eV
energy without entropy = -383.55810653 energy(sigma->0) = -383.52695788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2414612E-01 (-0.3279526E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1543681 magnetization
Broyden mixing:
rms(total) = 0.80676E-01 rms(broyden)= 0.80458E-01
rms(prec ) = 0.96473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.1765 1.7283 1.1598 1.1598 0.9317 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20071.69455294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21140868
PAW double counting = 18964.89605701 -18820.55276537
entropy T*S EENTRO = 0.05208774
eigenvalues EBANDS = -2208.59922941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48723743 eV
energy without entropy = -383.53932517 energy(sigma->0) = -383.50460001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2148820E-01 (-0.8520435E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1539316 magnetization
Broyden mixing:
rms(total) = 0.70276E-01 rms(broyden)= 0.69963E-01
rms(prec ) = 0.83760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.3115 2.3115 1.1500 1.1500 0.9524 0.6044 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20086.11722844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46991366
PAW double counting = 18970.98649184 -18826.59782534
entropy T*S EENTRO = 0.05295383
eigenvalues EBANDS = -2194.45981165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46574923 eV
energy without entropy = -383.51870306 energy(sigma->0) = -383.48340051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1096058E-01 (-0.1015338E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1549410 magnetization
Broyden mixing:
rms(total) = 0.68556E-01 rms(broyden)= 0.68324E-01
rms(prec ) = 0.78572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.5332 2.5332 1.0841 1.0841 0.9485 0.9485 0.3503 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20100.53871204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70963364
PAW double counting = 18961.29353230 -18816.86798358
entropy T*S EENTRO = 0.05324125
eigenvalues EBANDS = -2180.30425710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45478865 eV
energy without entropy = -383.50802989 energy(sigma->0) = -383.47253573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6674702E-02 (-0.1084483E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1504540 magnetization
Broyden mixing:
rms(total) = 0.33296E-01 rms(broyden)= 0.33060E-01
rms(prec ) = 0.41043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.5849 2.5849 1.0651 1.0651 0.9506 0.9506 0.4763 0.3028 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20110.18968373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86814591
PAW double counting = 18950.71653516 -18806.27670454
entropy T*S EENTRO = 0.04921804
eigenvalues EBANDS = -2170.81538165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44811394 eV
energy without entropy = -383.49733198 energy(sigma->0) = -383.46451996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2346973E-02 (-0.1118330E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1497270 magnetization
Broyden mixing:
rms(total) = 0.24454E-01 rms(broyden)= 0.24400E-01
rms(prec ) = 0.32837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
3.2072 2.5378 1.1829 1.1829 1.0713 1.0713 0.6857 0.3913 0.3913 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20113.82450968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90520577
PAW double counting = 18941.07675573 -18796.63198477
entropy T*S EENTRO = 0.05083555
eigenvalues EBANDS = -2167.22652040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45046092 eV
energy without entropy = -383.50129647 energy(sigma->0) = -383.46740610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6207488E-02 (-0.7240291E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1479391 magnetization
Broyden mixing:
rms(total) = 0.14844E-01 rms(broyden)= 0.14783E-01
rms(prec ) = 0.20441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
3.4015 2.4961 1.3003 1.3003 1.0919 0.9287 0.9287 0.7769 0.3735 0.3735
0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20126.73432658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05709212
PAW double counting = 18921.72529404 -18777.26619082
entropy T*S EENTRO = 0.04933203
eigenvalues EBANDS = -2154.48762607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45666841 eV
energy without entropy = -383.50600044 energy(sigma->0) = -383.47311242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8644914E-02 (-0.2531810E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1475141 magnetization
Broyden mixing:
rms(total) = 0.94420E-02 rms(broyden)= 0.94326E-02
rms(prec ) = 0.13968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
4.0622 2.5056 1.6294 1.6294 1.1051 1.1051 0.9228 0.8086 0.8086 0.3765
0.3765 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20132.33344512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09861602
PAW double counting = 18915.82700246 -18771.36806574
entropy T*S EENTRO = 0.04971745
eigenvalues EBANDS = -2148.93889527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46531332 eV
energy without entropy = -383.51503077 energy(sigma->0) = -383.48188580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1380071E-01 (-0.2443241E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1483768 magnetization
Broyden mixing:
rms(total) = 0.68015E-02 rms(broyden)= 0.67834E-02
rms(prec ) = 0.89467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
4.9691 2.4889 2.3937 1.4308 1.1114 1.1114 1.0636 0.9060 0.9060 0.6841
0.3755 0.3755 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20140.48096388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12760436
PAW double counting = 18901.51086892 -18757.04453937
entropy T*S EENTRO = 0.04997559
eigenvalues EBANDS = -2140.84181653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47911403 eV
energy without entropy = -383.52908962 energy(sigma->0) = -383.49577256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8308380E-02 (-0.1348940E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1483412 magnetization
Broyden mixing:
rms(total) = 0.65982E-02 rms(broyden)= 0.65935E-02
rms(prec ) = 0.77123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
5.3864 2.4996 2.4996 1.2596 1.2596 0.9740 0.9740 1.0273 1.0273 0.7117
0.7117 0.3755 0.3755 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20144.41675290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14738671
PAW double counting = 18901.46107993 -18756.99521940
entropy T*S EENTRO = 0.05001092
eigenvalues EBANDS = -2136.93368456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48742241 eV
energy without entropy = -383.53743334 energy(sigma->0) = -383.50409272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3996311E-02 (-0.3299311E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1475464 magnetization
Broyden mixing:
rms(total) = 0.40864E-02 rms(broyden)= 0.40792E-02
rms(prec ) = 0.50318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
5.9984 2.8647 2.4785 1.4759 1.4759 1.1584 0.9562 0.9562 0.9715 0.9715
0.8493 0.7334 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20145.51848713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15125702
PAW double counting = 18903.87149759 -18759.40644161
entropy T*S EENTRO = 0.05001608
eigenvalues EBANDS = -2135.83901755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49141872 eV
energy without entropy = -383.54143480 energy(sigma->0) = -383.50809075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6553951E-02 (-0.3869188E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1474368 magnetization
Broyden mixing:
rms(total) = 0.22498E-02 rms(broyden)= 0.22418E-02
rms(prec ) = 0.28808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
6.7870 3.1078 2.4137 1.5825 1.5825 1.1173 0.9114 0.9114 0.9892 0.9892
0.9871 0.9871 0.7026 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20146.85121492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14582064
PAW double counting = 18910.01641652 -18765.55053001
entropy T*S EENTRO = 0.04988442
eigenvalues EBANDS = -2134.50810620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49797267 eV
energy without entropy = -383.54785710 energy(sigma->0) = -383.51460081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3307818E-02 (-0.1376001E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1473769 magnetization
Broyden mixing:
rms(total) = 0.20421E-02 rms(broyden)= 0.20406E-02
rms(prec ) = 0.24511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
7.1248 3.5115 2.1915 2.1915 1.9043 1.3556 0.9758 0.9758 1.0673 1.0673
0.9166 0.9166 0.7567 0.7567 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.35197541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14110688
PAW double counting = 18911.27760942 -18766.81141443
entropy T*S EENTRO = 0.04990685
eigenvalues EBANDS = -2134.00627068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50128049 eV
energy without entropy = -383.55118735 energy(sigma->0) = -383.51791611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3103500E-02 (-0.1857398E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1473297 magnetization
Broyden mixing:
rms(total) = 0.88089E-03 rms(broyden)= 0.87812E-03
rms(prec ) = 0.11310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
7.6132 3.9633 2.4112 2.4112 1.5228 1.5228 0.9681 0.9681 1.0612 1.0612
0.9258 0.9258 0.9301 0.7988 0.7332 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.62310426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13549478
PAW double counting = 18912.50647980 -18768.04038912
entropy T*S EENTRO = 0.04993327
eigenvalues EBANDS = -2133.73255534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50438399 eV
energy without entropy = -383.55431726 energy(sigma->0) = -383.52102842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8703333E-03 (-0.2692470E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1473406 magnetization
Broyden mixing:
rms(total) = 0.63558E-03 rms(broyden)= 0.63420E-03
rms(prec ) = 0.80886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
7.9001 4.2340 2.4765 2.4765 1.6332 1.6332 0.9680 0.9680 1.1168 1.1168
1.1455 0.8842 0.8842 0.9574 0.7644 0.7644 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.72086647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13332407
PAW double counting = 18912.64508530 -18768.17878574
entropy T*S EENTRO = 0.04990033
eigenvalues EBANDS = -2133.63366869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50525432 eV
energy without entropy = -383.55515465 energy(sigma->0) = -383.52188777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6354718E-03 (-0.2412137E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1474190 magnetization
Broyden mixing:
rms(total) = 0.35856E-03 rms(broyden)= 0.35819E-03
rms(prec ) = 0.48475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.1720 4.8090 2.5933 2.5933 1.6223 1.6223 1.5385 0.9700 0.9700 1.1401
1.1401 0.9779 0.9779 0.8735 0.8735 0.7510 0.7510 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.76212902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13211933
PAW double counting = 18912.09472674 -18767.62829030
entropy T*S EENTRO = 0.04991005
eigenvalues EBANDS = -2133.59198346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50588980 eV
energy without entropy = -383.55579984 energy(sigma->0) = -383.52252648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3712709E-03 (-0.9867119E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1473920 magnetization
Broyden mixing:
rms(total) = 0.31380E-03 rms(broyden)= 0.31355E-03
rms(prec ) = 0.38651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
8.5001 5.2023 2.9343 2.5701 1.7811 1.7811 1.2603 1.2603 1.2205 1.2205
0.9673 0.9673 0.8892 0.8892 0.9986 0.9174 0.8043 0.7459 0.3756 0.3756
0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.78752723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13181421
PAW double counting = 18911.88455670 -18767.41828540
entropy T*S EENTRO = 0.04991600
eigenvalues EBANDS = -2133.56649221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50626107 eV
energy without entropy = -383.55617706 energy(sigma->0) = -383.52289973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1691042E-03 (-0.6598661E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1473839 magnetization
Broyden mixing:
rms(total) = 0.19476E-03 rms(broyden)= 0.19469E-03
rms(prec ) = 0.24243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
8.4396 5.7129 3.0293 2.5070 1.9601 1.9601 1.4081 1.4081 1.4380 0.9687
0.9687 1.1115 1.1115 0.8960 0.8960 0.9250 0.9250 0.7604 0.7604 0.3756
0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.80825359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13169967
PAW double counting = 18911.65617479 -18767.18985831
entropy T*S EENTRO = 0.04991336
eigenvalues EBANDS = -2133.54586296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50643017 eV
energy without entropy = -383.55634353 energy(sigma->0) = -383.52306796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8971079E-04 (-0.2890395E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1473679 magnetization
Broyden mixing:
rms(total) = 0.95412E-04 rms(broyden)= 0.95219E-04
rms(prec ) = 0.12988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
8.6059 6.0656 3.6238 2.6194 2.3301 1.7800 1.7800 1.3841 1.3841 0.9708
0.9708 1.1865 1.1246 1.1246 0.8929 0.8929 0.9235 0.9235 0.7704 0.7619
0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.82230899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13192712
PAW double counting = 18911.69014758 -18767.22394335
entropy T*S EENTRO = 0.04991246
eigenvalues EBANDS = -2133.53201157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50651988 eV
energy without entropy = -383.55643234 energy(sigma->0) = -383.52315737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5388771E-04 (-0.2281709E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1473617 magnetization
Broyden mixing:
rms(total) = 0.71414E-04 rms(broyden)= 0.71243E-04
rms(prec ) = 0.87146E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
8.6844 6.3036 3.8111 2.5758 2.5758 1.7792 1.7792 1.4786 1.4786 1.4459
0.9698 0.9698 1.0956 1.0956 0.8920 0.8920 0.9576 0.9576 0.8727 0.7935
0.7530 0.3756 0.3756 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.84034711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13203028
PAW double counting = 18911.48805996 -18767.02187550
entropy T*S EENTRO = 0.04991406
eigenvalues EBANDS = -2133.51411232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50657377 eV
energy without entropy = -383.55648783 energy(sigma->0) = -383.52321179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1721468E-04 (-0.9586217E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1473623 magnetization
Broyden mixing:
rms(total) = 0.78380E-04 rms(broyden)= 0.78242E-04
rms(prec ) = 0.88715E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
8.7147 6.6863 4.2868 2.7722 2.5356 1.6061 1.6061 1.6039 1.6039 1.6218
0.9706 0.9706 0.2286 0.3756 0.3756 1.1417 1.1417 1.0781 1.0781 0.8951
0.8951 0.9066 0.9066 0.7642 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.84696304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13202620
PAW double counting = 18911.57497823 -18767.10878365
entropy T*S EENTRO = 0.04991197
eigenvalues EBANDS = -2133.50751756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50659099 eV
energy without entropy = -383.55650295 energy(sigma->0) = -383.52322831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9695186E-05 (-0.5263847E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1473623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13790.95805128
-Hartree energ DENC = -20147.84930527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13199645
PAW double counting = 18911.59101756 -18767.12479765
entropy T*S EENTRO = 0.04991058
eigenvalues EBANDS = -2133.50517922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50660068 eV
energy without entropy = -383.55651126 energy(sigma->0) = -383.52323754
--------------------------------------------------------------------------------------------------------
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 -57.5922 2 -57.4105 3 -57.9775 4 -57.6459 5 -57.5890
6 -58.0290 7 -93.0687 8 -93.5214 9 -93.0509 10 -92.7842
11 -92.7820 12 -93.2015 13 -93.5697 14 -93.1509 15 -92.8316
16 -92.8045 17 -79.3685 18 -79.7092 19 -80.4512 20 -80.2556
21 -79.5043 22 -79.8039 23 -80.4933 24 -80.2785 25 -71.9770
26 -72.2347 27 -72.2592 28 -71.9531 29 -72.1597 30 -72.3412
31 -41.7161 32 -41.6249 33 -43.4083 34 -41.2190 35 -41.1730
36 -41.2790 37 -41.7772 38 -41.8091 39 -41.7443 40 -44.7634
41 -44.6681 42 -39.7976 43 -39.7727 44 -39.7231 45 -39.7808
46 -39.7252 47 -39.8207 48 -42.9362 49 -42.9238 50 -42.8970
51 -43.0185 52 -41.7655 53 -41.6757 54 -43.5508 55 -41.3814
56 -41.3219 57 -41.4604 58 -41.8070 59 -41.8428 60 -41.7882
61 -44.8097 62 -44.7418 63 -39.9084 64 -39.8451 65 -39.8724
66 -39.8196 67 -39.7377 68 -39.7922 69 -42.8865 70 -42.9183
71 -43.0646 72 -43.0395
E-fermi : -5.1955 XC(G=0): -1.0401 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0573 2.00000
2 -25.0197 2.00000
3 -24.4990 2.00000
4 -24.4604 2.00000
5 -24.1444 2.00000
6 -24.0517 2.00000
7 -23.6360 2.00000
8 -23.5224 2.00000
9 -20.5201 2.00000
10 -20.5164 2.00000
11 -20.3312 2.00000
12 -20.3300 2.00000
13 -19.5607 2.00000
14 -19.5365 2.00000
15 -17.2882 2.00000
16 -17.2402 2.00000
17 -16.7969 2.00000
18 -16.7101 2.00000
19 -16.4022 2.00000
20 -16.2838 2.00000
21 -13.7153 2.00000
22 -13.5989 2.00000
23 -13.3707 2.00000
24 -13.2447 2.00000
25 -12.8158 2.00000
26 -12.7607 2.00000
27 -12.5545 2.00000
28 -12.5273 2.00000
29 -12.2762 2.00000
30 -12.1610 2.00000
31 -11.7063 2.00000
32 -11.6453 2.00000
33 -11.4599 2.00000
34 -11.3385 2.00000
35 -11.2938 2.00000
36 -11.2866 2.00000
37 -10.5568 2.00000
38 -10.5297 2.00000
39 -10.2405 2.00000
40 -10.1945 2.00000
41 -9.9943 2.00000
42 -9.9430 2.00000
43 -9.8444 2.00000
44 -9.7992 2.00000
45 -9.6543 2.00000
46 -9.6216 2.00000
47 -9.5645 2.00000
48 -9.4967 2.00000
49 -9.4619 2.00000
50 -9.3898 2.00000
51 -9.2678 2.00000
52 -9.1693 2.00000
53 -9.1543 2.00000
54 -9.0942 2.00000
55 -9.0804 2.00000
56 -8.9536 2.00000
57 -8.7916 2.00000
58 -8.7360 2.00000
59 -8.6454 2.00000
60 -8.6295 2.00000
61 -8.4850 2.00000
62 -8.4565 2.00000
63 -8.2293 2.00000
64 -8.1964 2.00000
65 -8.0898 2.00000
66 -8.0832 2.00000
67 -7.9341 2.00000
68 -7.9239 2.00000
69 -7.8265 2.00000
70 -7.8113 2.00000
71 -7.5408 2.00000
72 -7.4718 2.00000
73 -7.4363 2.00000
74 -7.3552 2.00000
75 -7.1903 2.00000
76 -7.1010 2.00000
77 -7.0793 2.00000
78 -7.0266 2.00000
79 -6.8808 2.00000
80 -6.8607 2.00000
81 -6.7720 2.00000
82 -6.7419 2.00000
83 -6.7022 2.00000
84 -6.5711 2.00000
85 -6.0984 2.00000
86 -6.0518 2.00000
87 -5.9610 2.00000
88 -5.9041 2.00001
89 -5.4052 2.05890
90 -5.3999 2.05450
91 -5.3548 1.97832
92 -5.3323 1.90827
93 -0.8307 -0.00000
94 -0.7770 -0.00000
95 -0.3726 -0.00000
96 -0.3483 -0.00000
97 -0.2077 -0.00000
98 -0.1093 -0.00000
99 -0.0673 -0.00000
100 -0.0469 -0.00000
101 0.1386 0.00000
102 0.2378 0.00000
103 0.2839 0.00000
104 0.3300 0.00000
105 0.3714 0.00000
106 0.4068 0.00000
107 0.5079 0.00000
108 0.5224 0.00000
109 0.5398 0.00000
110 0.5959 0.00000
111 0.6314 0.00000
112 0.6577 0.00000
113 0.6740 0.00000
114 0.6936 0.00000
115 0.7488 0.00000
116 0.7578 0.00000
117 0.8010 0.00000
118 0.8118 0.00000
119 0.8286 0.00000
120 0.8394 0.00000
121 0.9022 0.00000
122 0.9163 0.00000
123 0.9232 0.00000
124 1.0318 0.00000
125 1.0460 0.00000
126 1.0810 0.00000
127 1.0940 0.00000
128 1.1146 0.00000
129 1.1419 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.004
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 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.004 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.262 -3.079 0.098 0.199 -0.039 0.014 0.031 -0.006
-3.079 1.333 -0.074 -0.157 0.036 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.199 -0.157 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.002 1.602 0.006 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5059.30048 3573.15519 5158.48956 597.72563 -448.11743 1357.19036
Hartree 7060.11642 5698.36763 7389.36533 499.02431 -376.00401 1316.55523
E(xc) -723.81282 -723.99975 -723.84778 0.27080 -0.30562 -0.11114
Local -14112.39407-11259.22486-14515.05316 -1089.41473 802.23375 -2675.66532
n-local -65.35677 -63.02140 -64.56278 0.10863 -0.22195 -1.46105
augment 11.04109 10.15699 10.07466 -0.30649 1.47514 -0.03845
Kinetic 2746.84479 2740.61393 2721.63581 -7.21742 20.98875 3.67808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4981466 -11.1895090 -11.1356208 0.1907254 0.0486251 0.1477150
in kB -2.0468966 -1.9919531 -1.9823599 0.0339529 0.0086562 0.0262962
external PRESSURE = -2.0070699 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.325E+02 -.892E+02 0.865E+02 0.343E+02 0.955E+02 -.915E+02 -.181E+01 -.635E+01 0.503E+01 0.877E-05 -.205E-04 -.243E-04
-.371E+02 -.891E+02 -.725E+02 0.375E+02 0.951E+02 0.783E+02 -.405E+00 -.597E+01 -.583E+01 -.122E-04 -.525E-04 -.610E-05
-.452E+02 0.149E+02 0.509E+02 0.459E+02 -.150E+02 -.539E+02 -.710E+00 0.161E+00 0.298E+01 0.211E-04 0.207E-04 0.238E-04
-.700E+02 0.256E+02 -.192E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.851E+00 -.170E+01 -.254E-04 -.131E-06 0.257E-04
0.384E+02 0.422E+02 -.485E+00 -.411E+02 -.435E+02 0.149E+01 0.265E+01 0.134E+01 -.975E+00 -.320E-04 0.173E-04 0.375E-04
0.813E+01 0.404E+00 0.514E+02 -.866E+01 0.138E+01 -.539E+02 0.537E+00 -.177E+01 0.250E+01 -.980E-05 0.366E-04 0.403E-05
0.395E+02 -.329E+01 -.262E+02 -.418E+02 0.524E+01 0.264E+02 0.232E+01 -.198E+01 -.211E+00 0.665E-04 -.265E-04 0.422E-04
0.191E+02 0.563E+02 -.244E+02 -.202E+02 -.591E+02 0.248E+02 0.107E+01 0.285E+01 -.386E+00 0.471E-04 0.622E-04 0.187E-04
-.270E+02 -.581E+02 -.537E+02 0.283E+02 0.649E+02 0.552E+02 -.131E+01 -.684E+01 -.155E+01 -.432E-04 -.198E-03 -.529E-04
-.752E+02 0.564E+02 -.445E+02 0.809E+02 -.605E+02 0.460E+02 -.571E+01 0.408E+01 -.148E+01 -.169E-03 0.122E-03 -.613E-04
-.691E+02 0.115E+02 0.652E+02 0.743E+02 -.995E+01 -.701E+02 -.514E+01 -.152E+01 0.486E+01 0.143E-03 0.727E-04 -.914E-04
-.337E+02 0.832E+02 -.323E+02 0.356E+02 -.886E+02 0.365E+02 -.188E+01 0.543E+01 -.421E+01 0.545E-04 -.943E-04 0.136E-03
-----------------------------------------------------------------------------------------------
0.423E+02 -.610E+02 -.320E+02 0.000E+00 -.171E-12 0.419E-12 -.423E+02 0.609E+02 0.320E+02 0.594E-03 -.155E-02 0.285E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07756 10.58777 4.57877 0.068085 -0.047384 0.006215
7.63111 7.97468 3.85572 -0.014436 -0.022932 0.003456
3.72454 9.16070 3.10424 -0.005222 -0.003169 -0.000597
19.73042 12.74296 7.60475 0.012490 0.003234 0.013924
16.82888 11.57588 7.63270 0.020310 0.003970 -0.017861
18.23065 15.48137 7.59994 -0.027028 0.002448 -0.026950
7.68998 9.83740 3.95422 0.079538 -0.018347 -0.021351
4.67714 10.74995 3.36632 0.018324 -0.027210 0.041842
10.44154 10.82922 5.09647 -0.028957 -0.140953 0.033231
13.11850 9.53482 5.11457 -0.048015 0.056702 0.003706
10.87337 8.48492 6.96382 -0.030520 0.037301 -0.016297
18.54717 11.45974 6.89492 0.039986 -0.026974 -0.014876
19.66048 14.47215 6.92630 -0.025448 0.050158 0.003487
19.46147 8.40865 6.84232 0.007960 0.016531 -0.002833
17.50551 6.38367 5.77955 0.035539 0.041297 -0.063127
17.35396 7.28584 8.69964 -0.010927 -0.021859 0.114133
8.06086 10.48340 2.47841 -0.003666 0.033695 -0.039280
8.90438 10.23418 5.00621 -0.041237 0.044401 0.008221
5.40701 11.25987 1.94819 -0.048960 0.061988 -0.046128
3.62404 11.96801 3.79249 -0.175440 0.031748 0.041106
18.48500 11.61955 5.24763 -0.055495 -0.033288 0.055775
19.15698 9.97037 7.26411 -0.043814 -0.019827 -0.021276
19.57347 14.24344 5.26778 -0.078748 0.013922 0.024962
21.07618 15.31745 7.16049 0.069910 -0.035074 -0.025289
11.48777 9.57716 5.72908 -0.040845 -0.033716 0.023545
9.98740 9.23242 8.24384 0.094859 0.044105 0.058341
13.78239 11.12544 5.21256 0.121978 0.021133 -0.263872
18.09579 7.36739 7.10729 0.021438 0.005114 -0.040367
18.40416 7.66558 10.01143 -0.024278 0.101180 -0.021848
18.55029 5.12854 5.21303 -0.036016 -0.094621 0.121677
5.72615 10.01546 5.45416 0.002855 0.022516 0.030335
6.31841 11.60533 4.93539 -0.023458 -0.011182 0.007712
7.30688 10.91142 2.01895 0.028449 -0.056082 0.053811
7.47526 7.50827 4.83869 -0.020312 0.010903 0.051314
8.58107 7.58831 3.45734 0.010050 0.015624 -0.030158
6.82681 7.63824 3.18567 -0.021808 -0.028622 -0.034067
2.93049 9.29211 2.35256 0.004737 -0.013112 0.007969
3.25556 8.81261 4.03834 -0.001546 -0.001911 -0.011419
4.39157 8.35975 2.75126 -0.011559 -0.004585 -0.002227
4.84954 11.73540 1.31099 0.024913 -0.015090 0.007937
2.76467 11.71723 4.17106 0.130560 0.032666 -0.064665
10.93404 11.23361 3.75735 0.049350 0.030073 -0.101675
10.40026 11.99956 6.01070 -0.021879 0.083057 0.066384
13.82842 8.47918 5.89257 0.047336 -0.053729 0.051592
13.17437 9.18969 3.66472 0.009205 0.006273 -0.045358
9.93109 7.50501 6.35470 -0.007072 -0.021249 -0.016880
12.05727 7.79662 7.54902 -0.002961 0.007871 0.014576
9.04075 9.56225 8.07491 -0.054357 -0.012386 -0.035873
10.46058 9.85248 8.89996 -0.006612 -0.042557 -0.031310
14.46466 11.42954 4.51750 -0.079064 -0.057364 0.044879
13.96316 11.57772 6.10100 -0.003003 0.041524 0.192682
19.61491 12.77067 8.70140 -0.007928 0.024014 0.016257
20.75506 12.37742 7.41295 -0.006434 -0.036035 -0.011142
18.84681 12.46625 4.91271 0.025076 0.013616 0.016037
16.81907 11.38638 8.71684 0.045192 -0.010599 -0.011131
16.16720 10.83573 7.15795 0.009490 -0.029040 -0.012785
16.38935 12.57058 7.46266 0.011636 0.029854 -0.015172
18.20582 16.49121 7.16019 0.001705 -0.018583 0.012903
18.29594 15.59098 8.69583 0.022141 -0.006701 -0.058317
17.26530 15.00054 7.37990 0.004779 0.000035 -0.007397
19.78477 15.00149 4.69958 0.006789 -0.012035 0.012596
21.09442 16.00360 7.84239 -0.013227 0.042427 0.058834
19.80261 8.30595 5.38837 0.006198 0.010304 0.033095
20.63715 7.99343 7.66539 -0.040711 0.010619 -0.023178
16.25092 5.74937 6.26874 -0.029706 -0.013674 0.029179
17.26142 7.23698 4.58233 0.002302 0.015390 0.017097
16.22644 8.26319 8.79949 0.022438 -0.028216 -0.007773
16.85010 5.88926 8.87306 0.018931 0.041962 -0.009214
18.60154 8.64327 10.22099 -0.018739 -0.081328 -0.010163
19.22089 7.09223 10.20796 0.003446 -0.014147 -0.005925
19.28155 5.34512 4.54258 0.054024 0.011879 -0.047364
18.83005 4.36010 5.82218 -0.022588 0.074050 -0.063666
-----------------------------------------------------------------------------------
total drift: 0.018277 -0.026699 -0.004647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5066006802 eV
energy without entropy= -383.5565112587 energy(sigma->0) = -383.52323754
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.192
6 0.671 1.502 0.017 2.190
7 0.667 0.959 0.333 1.959
8 0.673 0.961 0.320 1.953
9 0.678 0.964 0.267 1.909
10 0.679 0.986 0.240 1.905
11 0.679 0.980 0.234 1.894
12 0.665 0.956 0.332 1.953
13 0.672 0.959 0.318 1.949
14 0.673 0.963 0.273 1.909
15 0.679 0.982 0.236 1.896
16 0.679 0.978 0.236 1.893
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.949 0.010 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.952 0.010 4.203
24 1.245 2.946 0.010 4.201
25 0.974 2.194 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.964 2.237 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.962 2.237 0.014 3.213
30 0.964 2.233 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 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.152 0.001 0.000 0.153
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
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 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 685.266
User time (sec): 617.065
System time (sec): 68.202
Elapsed time (sec): 687.262
Maximum memory used (kb): 1292228.
Average memory used (kb): N/A
Minor page faults: 373639
Major page faults: 0
Voluntary context switches: 12594