iterations/neb0_image01_iter35_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 05:27:43
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 57 1.10 55 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 1.66 2 1.87 1 1.88
8 0.156 0.537 0.224- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.48 43 1.48 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 1.50 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 1.66
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.97 8 1.66
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 0.653 0.712 0.351- 61 0.97 13 1.68
24 0.702 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 0.347- 71 1.01 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 0.134- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.231- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 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 0.251- 9 1.48
43 0.347 0.600 0.401- 9 1.48
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 0.466 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 0.327- 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 0.628 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 0.575 0.750 0.492- 6 1.10
61 0.660 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 0.288 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 0.591- 16 1.50
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 1.01
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)
0.202592320 0.529427910 0.305178330
0.254353230 0.398695670 0.257086100
0.124128150 0.458044160 0.206953530
0.657679730 0.637232800 0.506972960
0.560942370 0.578769750 0.508968700
0.607681490 0.774127630 0.506629920
0.256311560 0.491822640 0.263584700
0.155916810 0.537464970 0.224369780
0.348076100 0.541467300 0.339749370
0.437312910 0.476704710 0.341015210
0.362478930 0.424246620 0.464232540
0.618246120 0.573017400 0.459754540
0.655347510 0.723656170 0.461684500
0.648750900 0.420479260 0.456267450
0.583504710 0.319249250 0.385333360
0.578454350 0.364226650 0.579959930
0.268629660 0.523956800 0.165099090
0.296884730 0.511580190 0.333557480
0.180226490 0.562908350 0.129796220
0.120867770 0.598320920 0.253043650
0.616210100 0.580967030 0.349900880
0.638682040 0.498600440 0.484425910
0.652694740 0.712111790 0.351092710
0.702468200 0.766082610 0.477289710
0.382971290 0.478928280 0.382004820
0.332869660 0.461531470 0.549555600
0.459462660 0.556199930 0.347644020
0.603199800 0.368433470 0.473846680
0.613434770 0.383242860 0.667489800
0.618293170 0.256492760 0.347472520
0.190868510 0.500802370 0.363513700
0.210663770 0.580310590 0.328883760
0.243573180 0.545601090 0.134468470
0.249151930 0.375303180 0.322550390
0.286007280 0.379308700 0.230571570
0.227537560 0.381911960 0.212429220
0.097670760 0.464686450 0.156832040
0.108481290 0.440702070 0.269245140
0.146335960 0.417959350 0.183439500
0.161618630 0.586799720 0.087437830
0.092159940 0.585755910 0.278149790
0.364494960 0.561731810 0.250583560
0.346660990 0.599928820 0.400666000
0.460920990 0.423868740 0.392757450
0.439138200 0.459461510 0.244394480
0.331079630 0.375272570 0.423580490
0.401940740 0.389791190 0.503208210
0.301336010 0.478036450 0.538256580
0.348604730 0.492650860 0.593262470
0.482199560 0.571463190 0.301221160
0.465531780 0.578894160 0.406686570
0.653879320 0.638591870 0.580088930
0.691850870 0.619048150 0.494137660
0.628225730 0.623288770 0.327491360
0.560528880 0.569378380 0.581269070
0.538889160 0.541753070 0.477336080
0.546250950 0.628465390 0.497544410
0.606838020 0.824625020 0.477317310
0.609873430 0.779598640 0.579710410
0.575485610 0.750106980 0.492045710
0.659565980 0.750101260 0.313227930
0.703124660 0.800261770 0.522883360
0.660092620 0.415327230 0.359301610
0.687943830 0.399650100 0.511155460
0.541671690 0.287586620 0.417905780
0.575368620 0.361881120 0.305490350
0.540806420 0.413009060 0.586692140
0.561732850 0.294324010 0.591493510
0.620012750 0.432188580 0.681299090
0.640689850 0.354663710 0.680596180
0.642619730 0.267274320 0.302724780
0.627578180 0.217948580 0.387998620
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)
0.20259232 0.52942791 0.30517833
0.25435323 0.39869567 0.25708610
0.12412815 0.45804416 0.20695353
0.65767973 0.63723280 0.50697296
0.56094237 0.57876975 0.50896870
0.60768149 0.77412763 0.50662992
0.25631156 0.49182264 0.26358470
0.15591681 0.53746497 0.22436978
0.34807610 0.54146730 0.33974937
0.43731291 0.47670471 0.34101521
0.36247893 0.42424662 0.46423254
0.61824612 0.57301740 0.45975454
0.65534751 0.72365617 0.46168450
0.64875090 0.42047926 0.45626745
0.58350471 0.31924925 0.38533336
0.57845435 0.36422665 0.57995993
0.26862966 0.52395680 0.16509909
0.29688473 0.51158019 0.33355748
0.18022649 0.56290835 0.12979622
0.12086777 0.59832092 0.25304365
0.61621010 0.58096703 0.34990088
0.63868204 0.49860044 0.48442591
0.65269474 0.71211179 0.35109271
0.70246820 0.76608261 0.47728971
0.38297129 0.47892828 0.38200482
0.33286966 0.46153147 0.54955560
0.45946266 0.55619993 0.34764402
0.60319980 0.36843347 0.47384668
0.61343477 0.38324286 0.66748980
0.61829317 0.25649276 0.34747252
0.19086851 0.50080237 0.36351370
0.21066377 0.58031059 0.32888376
0.24357318 0.54560109 0.13446847
0.24915193 0.37530318 0.32255039
0.28600728 0.37930870 0.23057157
0.22753756 0.38191196 0.21242922
0.09767076 0.46468645 0.15683204
0.10848129 0.44070207 0.26924514
0.14633596 0.41795935 0.18343950
0.16161863 0.58679972 0.08743783
0.09215994 0.58575591 0.27814979
0.36449496 0.56173181 0.25058356
0.34666099 0.59992882 0.40066600
0.46092099 0.42386874 0.39275745
0.43913820 0.45946151 0.24439448
0.33107963 0.37527257 0.42358049
0.40194074 0.38979119 0.50320821
0.30133601 0.47803645 0.53825658
0.34860473 0.49265086 0.59326247
0.48219956 0.57146319 0.30122116
0.46553178 0.57889416 0.40668657
0.65387932 0.63859187 0.58008893
0.69185087 0.61904815 0.49413766
0.62822573 0.62328877 0.32749136
0.56052888 0.56937838 0.58126907
0.53888916 0.54175307 0.47733608
0.54625095 0.62846539 0.49754441
0.60683802 0.82462502 0.47731731
0.60987343 0.77959864 0.57971041
0.57548561 0.75010698 0.49204571
0.65956598 0.75010126 0.31322793
0.70312466 0.80026177 0.52288336
0.66009262 0.41532723 0.35930161
0.68794383 0.39965010 0.51115546
0.54167169 0.28758662 0.41790578
0.57536862 0.36188112 0.30549035
0.54080642 0.41300906 0.58669214
0.56173285 0.29432401 0.59149351
0.62001275 0.43218858 0.68129909
0.64068985 0.35466371 0.68059618
0.64261973 0.26727432 0.30272478
0.62757818 0.21794858 0.38799862
position of ions in cartesian coordinates (Angst):
6.07776960 10.58855820 4.57767495
7.63059690 7.97391340 3.85629150
3.72384450 9.16088320 3.10430295
19.73039190 12.74465600 7.60459440
16.82827110 11.57539500 7.63453050
18.23044470 15.48255260 7.59944880
7.68934680 9.83645280 3.95377050
4.67750430 10.74929940 3.36554670
10.44228300 10.82934600 5.09624055
13.11938730 9.53409420 5.11522815
10.87436790 8.48493240 6.96348810
18.54738360 11.46034800 6.89631810
19.66042530 14.47312340 6.92526750
19.46252700 8.40958520 6.84401175
17.50514130 6.38498500 5.78000040
17.35363050 7.28453300 8.69939895
8.05888980 10.47913600 2.47648635
8.90654190 10.23160380 5.00336220
5.40679470 11.25816700 1.94694330
3.62603310 11.96641840 3.79565475
18.48630300 11.61934060 5.24851320
19.16046120 9.97200880 7.26638865
19.58084220 14.24223580 5.26639065
21.07404600 15.32165220 7.15934565
11.48913870 9.57856560 5.73007230
9.98608980 9.23062940 8.24333400
13.78387980 11.12399860 5.21466030
18.09599400 7.36866940 7.10770020
18.40304310 7.66485720 10.01234700
18.54879510 5.12985520 5.21208780
5.72605530 10.01604740 5.45270550
6.31991310 11.60621180 4.93325640
7.30719540 10.91202180 2.01702705
7.47455790 7.50606360 4.83825585
8.58021840 7.58617400 3.45857355
6.82612680 7.63823920 3.18643830
2.93012280 9.29372900 2.35248060
3.25443870 8.81404140 4.03867710
4.39007880 8.35918700 2.75159250
4.84855890 11.73599440 1.31156745
2.76479820 11.71511820 4.17224685
10.93484880 11.23463620 3.75875340
10.39982970 11.99857640 6.00999000
13.82762970 8.47737480 5.89136175
13.17414600 9.18923020 3.66591720
9.93238890 7.50545140 6.35370735
12.05822220 7.79582380 7.54812315
9.04008030 9.56072900 8.07384870
10.45814190 9.85301720 8.89893705
14.46598680 11.42926380 4.51831740
13.96595340 11.57788320 6.10029855
19.61637960 12.77183740 8.70133395
20.75552610 12.38096300 7.41206490
18.84677190 12.46577540 4.91237040
16.81586640 11.38756760 8.71903605
16.16667480 10.83506140 7.16004120
16.38752850 12.56930780 7.46316615
18.20514060 16.49250040 7.15975965
18.29620290 15.59197280 8.69565615
17.26456830 15.00213960 7.38068565
19.78697940 15.00202520 4.69841895
21.09373980 16.00523540 7.84325040
19.80277860 8.30654460 5.38952415
20.63831490 7.99300200 7.66733190
16.25015070 5.75173240 6.26858670
17.26105860 7.23762240 4.58235525
16.22419260 8.26018120 8.80038210
16.85198550 5.88648020 8.87240265
18.60038250 8.64377160 10.21948635
19.22069550 7.09327420 10.20894270
19.27859190 5.34548640 4.54087170
18.82734540 4.35897160 5.81997930
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2381
Maximum index for augmentation-charges 1418 (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) : 0.1447227E+04 (-0.4419084E+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 = 13789.35421028
-Hartree energ DENC = -19308.28504713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70183418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02112013
eigenvalues EBANDS = -1103.41484844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.22722120 eV
energy without entropy = 1447.20610107 energy(sigma->0) = 1447.22018116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219405E+04 (-0.1142309E+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 = 13789.35421028
-Hartree energ DENC = -19308.28504713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70183418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01734644
eigenvalues EBANDS = -2322.81641845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.82187750 eV
energy without entropy = 227.80453106 energy(sigma->0) = 227.81609535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906752E+03 (-0.5872685E+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 = 13789.35421028
-Hartree energ DENC = -19308.28504713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70183418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02831474
eigenvalues EBANDS = -2913.50260170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85333744 eV
energy without entropy = -362.88165219 energy(sigma->0) = -362.86277569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065537E+02 (-0.7038499E+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 = 13789.35421028
-Hartree energ DENC = -19308.28504713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70183418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03912179
eigenvalues EBANDS = -2984.16878109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50870979 eV
energy without entropy = -433.54783158 energy(sigma->0) = -433.52175039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586177E+01 (-0.1583811E+01)
number of electron 184.0000078 magnetization
augmentation part 8.2860251 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -19308.28504713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70183418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954235
eigenvalues EBANDS = -2985.75537876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09488689 eV
energy without entropy = -435.13442924 energy(sigma->0) = -435.10806768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600517E+02 (-0.1482895E+02)
number of electron 184.0000063 magnetization
augmentation part 6.3922040 magnetization
Broyden mixing:
rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01
rms(prec ) = 0.21170E+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 = 13789.35421028
-Hartree energ DENC = -19737.32704741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02419616
PAW double counting = 10121.42197319 -9975.93059657
entropy T*S EENTRO = 0.04383956
eigenvalues EBANDS = -2530.91800138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08972058 eV
energy without entropy = -389.13356013 energy(sigma->0) = -389.10433376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3487144E+01 (-0.1304295E+01)
number of electron 184.0000060 magnetization
augmentation part 6.0991746 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -19879.91254531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25107707
PAW double counting = 15013.84878947 -14869.08055121
entropy T*S EENTRO = 0.03938284
eigenvalues EBANDS = -2392.34464562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60257687 eV
energy without entropy = -385.64195971 energy(sigma->0) = -385.61570449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1457749E+01 (-0.2238610E+00)
number of electron 184.0000061 magnetization
augmentation part 6.1955314 magnetization
Broyden mixing:
rms(total) = 0.42828E+00 rms(broyden)= 0.42822E+00
rms(prec ) = 0.44748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.2671 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -19952.95619528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24616890
PAW double counting = 17233.22937419 -17088.67028544
entropy T*S EENTRO = 0.03269693
eigenvalues EBANDS = -2321.62250318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14482800 eV
energy without entropy = -384.17752493 energy(sigma->0) = -384.15572697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5711351E+00 (-0.8540167E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1699551 magnetization
Broyden mixing:
rms(total) = 0.11544E+00 rms(broyden)= 0.11529E+00
rms(prec ) = 0.13549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
2.2972 1.0531 0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20035.77354359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40285468
PAW double counting = 18898.81615547 -18754.56185670
entropy T*S EENTRO = 0.03769311
eigenvalues EBANDS = -2242.09091169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57369285 eV
energy without entropy = -383.61138595 energy(sigma->0) = -383.58625722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5410425E-01 (-0.4184793E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1555856 magnetization
Broyden mixing:
rms(total) = 0.10860E+00 rms(broyden)= 0.10838E+00
rms(prec ) = 0.12504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.3095 1.1287 0.9603 0.7372 0.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20054.81096429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94251327
PAW double counting = 18975.81475848 -18831.53380761
entropy T*S EENTRO = 0.04236025
eigenvalues EBANDS = -2223.57036457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51958860 eV
energy without entropy = -383.56194884 energy(sigma->0) = -383.53370868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2318951E-01 (-0.2198707E-01)
number of electron 184.0000060 magnetization
augmentation part 6.1536494 magnetization
Broyden mixing:
rms(total) = 0.87450E-01 rms(broyden)= 0.87215E-01
rms(prec ) = 0.10407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.2293 1.4448 1.0321 1.0321 0.5286 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20061.65405121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08147385
PAW double counting = 18990.77977536 -18846.47414203
entropy T*S EENTRO = 0.04528456
eigenvalues EBANDS = -2216.87065549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49639908 eV
energy without entropy = -383.54168365 energy(sigma->0) = -383.51149394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1598151E-01 (-0.1659240E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1557742 magnetization
Broyden mixing:
rms(total) = 0.65420E-01 rms(broyden)= 0.65215E-01
rms(prec ) = 0.80632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.2685 2.2685 1.1155 1.1155 0.8916 0.4792 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20073.27923596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25706372
PAW double counting = 18965.68321077 -18821.33016581
entropy T*S EENTRO = 0.04584503
eigenvalues EBANDS = -2205.45305121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48041757 eV
energy without entropy = -383.52626260 energy(sigma->0) = -383.49569925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2656837E-01 (-0.7635542E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1548629 magnetization
Broyden mixing:
rms(total) = 0.70390E-01 rms(broyden)= 0.70256E-01
rms(prec ) = 0.81224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.4651 2.4651 1.1244 1.1244 0.9171 0.5496 0.5496 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20097.37438360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68385366
PAW double counting = 18964.93492475 -18820.51446983
entropy T*S EENTRO = 0.04948889
eigenvalues EBANDS = -2181.82917896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45384920 eV
energy without entropy = -383.50333809 energy(sigma->0) = -383.47034550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4888944E-02 (-0.5310436E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1512399 magnetization
Broyden mixing:
rms(total) = 0.63325E-01 rms(broyden)= 0.62996E-01
rms(prec ) = 0.72831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.6204 2.6204 1.0894 1.0894 0.9141 0.5689 0.5689 0.4780 0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20105.36930394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80254091
PAW double counting = 18955.35224880 -18810.91464802
entropy T*S EENTRO = 0.05152139
eigenvalues EBANDS = -2173.96723528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44896026 eV
energy without entropy = -383.50048165 energy(sigma->0) = -383.46613405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2859116E-02 (-0.6270097E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1502227 magnetization
Broyden mixing:
rms(total) = 0.26720E-01 rms(broyden)= 0.26458E-01
rms(prec ) = 0.35453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
2.7258 2.7258 1.1158 1.1158 0.9774 0.9774 0.5203 0.5203 0.4775 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20113.15967641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91981295
PAW double counting = 18946.01215219 -18801.56610616
entropy T*S EENTRO = 0.05147087
eigenvalues EBANDS = -2166.29967047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44610114 eV
energy without entropy = -383.49757201 energy(sigma->0) = -383.46325810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6538426E-02 (-0.1590380E-02)
number of electron 184.0000060 magnetization
augmentation part 6.1477852 magnetization
Broyden mixing:
rms(total) = 0.26541E-01 rms(broyden)= 0.26461E-01
rms(prec ) = 0.32120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
3.2168 2.5841 1.2843 1.2843 1.0386 1.0386 0.4977 0.4977 0.5040 0.5040
0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20121.54748721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00644079
PAW double counting = 18926.49561283 -18782.04290621
entropy T*S EENTRO = 0.04912524
eigenvalues EBANDS = -2158.00934089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45263957 eV
energy without entropy = -383.50176481 energy(sigma->0) = -383.46901465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6183859E-02 (-0.3315688E-03)
number of electron 184.0000060 magnetization
augmentation part 6.1468056 magnetization
Broyden mixing:
rms(total) = 0.26317E-01 rms(broyden)= 0.26309E-01
rms(prec ) = 0.30970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
3.6210 2.5013 1.4829 1.4829 0.9686 0.9686 0.8601 0.8601 0.5119 0.5119
0.4553 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20128.73905758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07536627
PAW double counting = 18911.94924162 -18767.49034015
entropy T*S EENTRO = 0.04918542
eigenvalues EBANDS = -2150.89913488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45882343 eV
energy without entropy = -383.50800884 energy(sigma->0) = -383.47521857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1014255E-01 (-0.9609158E-03)
number of electron 184.0000060 magnetization
augmentation part 6.1475372 magnetization
Broyden mixing:
rms(total) = 0.10839E-01 rms(broyden)= 0.10731E-01
rms(prec ) = 0.13491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
4.1365 2.3945 2.1018 1.2042 1.0347 1.0347 1.0455 0.7058 0.7058 0.5132
0.5132 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20135.70443137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11961918
PAW double counting = 18906.34293664 -18761.88100436
entropy T*S EENTRO = 0.05053157
eigenvalues EBANDS = -2143.99253352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46896597 eV
energy without entropy = -383.51949754 energy(sigma->0) = -383.48580983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6012629E-02 (-0.1791141E-03)
number of electron 184.0000060 magnetization
augmentation part 6.1477489 magnetization
Broyden mixing:
rms(total) = 0.69832E-02 rms(broyden)= 0.69661E-02
rms(prec ) = 0.89280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
4.4213 2.4362 2.1227 1.1191 1.1191 1.0945 1.0945 1.0366 0.7176 0.7176
0.5134 0.5134 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20139.22077091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13842946
PAW double counting = 18904.26554479 -18759.80190710
entropy T*S EENTRO = 0.04972164
eigenvalues EBANDS = -2140.50191235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47497860 eV
energy without entropy = -383.52470024 energy(sigma->0) = -383.49155248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6124496E-02 (-0.4859180E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1475874 magnetization
Broyden mixing:
rms(total) = 0.50019E-02 rms(broyden)= 0.49967E-02
rms(prec ) = 0.66605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
5.7077 2.5171 2.4963 1.4520 1.4520 0.9669 0.9669 1.0076 1.0076 0.7074
0.7074 0.5136 0.5136 0.4510 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20141.40101332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14293146
PAW double counting = 18905.75776853 -18761.29347872
entropy T*S EENTRO = 0.04981210
eigenvalues EBANDS = -2138.33303903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48110310 eV
energy without entropy = -383.53091520 energy(sigma->0) = -383.49770713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9047577E-02 (-0.6137321E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1472830 magnetization
Broyden mixing:
rms(total) = 0.43499E-02 rms(broyden)= 0.43407E-02
rms(prec ) = 0.52132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
6.2457 2.8770 2.3557 1.4419 1.3236 1.3236 1.0102 1.0102 0.9314 0.8168
0.6891 0.6891 0.5137 0.5137 0.4516 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20144.60175873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14665408
PAW double counting = 18909.44735512 -18764.98178189
entropy T*S EENTRO = 0.05004783
eigenvalues EBANDS = -2135.14658296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49015068 eV
energy without entropy = -383.54019851 energy(sigma->0) = -383.50683329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3446554E-02 (-0.2187819E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1473844 magnetization
Broyden mixing:
rms(total) = 0.20747E-02 rms(broyden)= 0.20617E-02
rms(prec ) = 0.27006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
6.7825 3.2156 2.4167 1.5980 1.2745 1.2745 1.1200 1.1200 1.0427 1.0427
0.7687 0.6914 0.6914 0.5136 0.5136 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20145.29591724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14147794
PAW double counting = 18909.48923174 -18765.02305469
entropy T*S EENTRO = 0.04990437
eigenvalues EBANDS = -2134.45115523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49359723 eV
energy without entropy = -383.54350160 energy(sigma->0) = -383.51023202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4294367E-02 (-0.2352119E-04)
number of electron 184.0000060 magnetization
augmentation part 6.1472943 magnetization
Broyden mixing:
rms(total) = 0.28104E-02 rms(broyden)= 0.28066E-02
rms(prec ) = 0.32792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
7.2679 3.3781 2.3002 1.7916 1.7916 1.4645 1.0882 1.0882 0.9698 0.9698
0.8005 0.8005 0.6905 0.6905 0.5137 0.5137 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20145.82195988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13596884
PAW double counting = 18912.13833827 -18767.67263706
entropy T*S EENTRO = 0.05000429
eigenvalues EBANDS = -2133.92352194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49789160 eV
energy without entropy = -383.54789589 energy(sigma->0) = -383.51455969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1530756E-02 (-0.5491940E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1472574 magnetization
Broyden mixing:
rms(total) = 0.13923E-02 rms(broyden)= 0.13889E-02
rms(prec ) = 0.16467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
7.6332 3.9992 2.4666 2.4666 1.4979 1.4979 1.1118 1.1118 1.0401 1.0401
0.9783 0.9783 0.7472 0.6885 0.6885 0.5137 0.5137 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.05462085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13342872
PAW double counting = 18911.72571648 -18767.25952418
entropy T*S EENTRO = 0.04987581
eigenvalues EBANDS = -2133.69021422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49942235 eV
energy without entropy = -383.54929817 energy(sigma->0) = -383.51604762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1503625E-02 (-0.9603321E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1472285 magnetization
Broyden mixing:
rms(total) = 0.11875E-02 rms(broyden)= 0.11788E-02
rms(prec ) = 0.13589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
7.9501 4.4236 2.5048 2.5048 1.5847 1.5847 1.1481 1.0278 1.0278 1.0827
1.0827 0.9385 0.7797 0.7797 0.6863 0.6863 0.5137 0.5137 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.13621047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12963565
PAW double counting = 18912.06448375 -18767.59817323
entropy T*S EENTRO = 0.04988051
eigenvalues EBANDS = -2133.60645807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50092598 eV
energy without entropy = -383.55080649 energy(sigma->0) = -383.51755281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3791264E-03 (-0.1338035E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1471637 magnetization
Broyden mixing:
rms(total) = 0.72991E-03 rms(broyden)= 0.72966E-03
rms(prec ) = 0.83198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
8.1893 4.6837 2.5860 2.5860 1.4094 1.4094 1.4362 1.1184 1.1184 1.0832
1.0832 0.9735 0.9735 0.8035 0.8035 0.6881 0.6881 0.5137 0.5137 0.4515
0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.20528126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13006337
PAW double counting = 18912.48606704 -18768.01992844
entropy T*S EENTRO = 0.04988650
eigenvalues EBANDS = -2133.53802819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50130510 eV
energy without entropy = -383.55119160 energy(sigma->0) = -383.51793394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2577285E-03 (-0.7718282E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1471715 magnetization
Broyden mixing:
rms(total) = 0.59150E-03 rms(broyden)= 0.59094E-03
rms(prec ) = 0.68089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
8.4067 5.3285 2.9234 2.4700 1.7415 1.7415 1.2932 1.2932 1.2605 1.0130
1.0130 1.0888 1.0888 0.5137 0.5137 0.4515 0.4515 0.6873 0.6873 0.8372
0.8372 0.7855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.22447523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12951781
PAW double counting = 18912.09554022 -18767.62934801
entropy T*S EENTRO = 0.04986575
eigenvalues EBANDS = -2133.51857925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50156283 eV
energy without entropy = -383.55142859 energy(sigma->0) = -383.51818475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2201264E-03 (-0.1243449E-05)
number of electron 184.0000060 magnetization
augmentation part 6.1471962 magnetization
Broyden mixing:
rms(total) = 0.40180E-03 rms(broyden)= 0.39950E-03
rms(prec ) = 0.44208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
8.4771 5.4673 3.0011 2.5542 2.0184 1.4842 1.4842 1.1173 1.1173 1.0869
1.0869 0.9524 0.9524 0.5137 0.5137 0.4515 0.4515 0.6869 0.6869 0.8849
0.8849 0.8093 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.24329846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12947260
PAW double counting = 18912.00288753 -18767.53666696
entropy T*S EENTRO = 0.04990528
eigenvalues EBANDS = -2133.49999883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50178296 eV
energy without entropy = -383.55168824 energy(sigma->0) = -383.51841805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4097773E-04 (-0.1994744E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1471869 magnetization
Broyden mixing:
rms(total) = 0.29567E-03 rms(broyden)= 0.29529E-03
rms(prec ) = 0.33189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
8.5149 5.7293 3.1774 2.5453 2.1783 1.3238 1.3238 1.5170 1.5170 1.2152
0.9997 0.9997 1.0745 1.0745 0.5137 0.5137 0.4515 0.4515 0.6873 0.6873
0.9541 0.7733 0.7733 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.25205460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12951900
PAW double counting = 18911.80909757 -18767.34292005
entropy T*S EENTRO = 0.04988581
eigenvalues EBANDS = -2133.49126754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50182394 eV
energy without entropy = -383.55170975 energy(sigma->0) = -383.51845254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6032362E-04 (-0.5019246E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1471560 magnetization
Broyden mixing:
rms(total) = 0.25388E-03 rms(broyden)= 0.25338E-03
rms(prec ) = 0.27212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
8.5483 5.8226 3.3004 2.5735 2.1105 1.5144 1.5144 1.2205 1.2205 1.3963
0.9903 0.9903 1.0641 1.0641 0.5137 0.5137 0.4515 0.4515 0.6871 0.6871
0.9216 0.7763 0.7763 0.7077 0.7077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.26578616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12974017
PAW double counting = 18911.77369567 -18767.30759732
entropy T*S EENTRO = 0.04990052
eigenvalues EBANDS = -2133.47775303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50188426 eV
energy without entropy = -383.55178478 energy(sigma->0) = -383.51851777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1717944E-04 (-0.1004619E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1471609 magnetization
Broyden mixing:
rms(total) = 0.25280E-03 rms(broyden)= 0.25265E-03
rms(prec ) = 0.27408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
8.5642 6.1374 3.6177 2.6039 2.4129 1.9120 1.0276 1.0276 1.2926 1.2926
1.3128 1.1535 1.1535 1.0280 1.0280 0.5137 0.5137 0.4515 0.4515 0.6874
0.6874 0.9630 0.8105 0.8105 0.7608 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.26831415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12959415
PAW double counting = 18911.73326660 -18767.26712323
entropy T*S EENTRO = 0.04990252
eigenvalues EBANDS = -2133.47514320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50190144 eV
energy without entropy = -383.55180396 energy(sigma->0) = -383.51853561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2603532E-04 (-0.1125884E-06)
number of electron 184.0000060 magnetization
augmentation part 6.1471710 magnetization
Broyden mixing:
rms(total) = 0.16627E-03 rms(broyden)= 0.16614E-03
rms(prec ) = 0.18726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
8.7028 6.5209 4.1953 2.7820 2.5356 1.6809 1.6809 1.0634 1.0634 1.2100
1.2100 1.0817 1.0817 1.1405 1.1405 0.5137 0.5137 0.4515 0.4515 0.6873
0.6873 0.9864 0.9082 0.9082 0.7863 0.7863 0.7331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.27515550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12960217
PAW double counting = 18911.78761022 -18767.32145478
entropy T*S EENTRO = 0.04990268
eigenvalues EBANDS = -2133.46834815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50192747 eV
energy without entropy = -383.55183016 energy(sigma->0) = -383.51856170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1300778E-04 (-0.6196512E-07)
number of electron 184.0000060 magnetization
augmentation part 6.1471748 magnetization
Broyden mixing:
rms(total) = 0.98416E-04 rms(broyden)= 0.98194E-04
rms(prec ) = 0.10732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
8.7816 6.6375 4.3119 2.8407 2.5877 1.7219 1.7219 1.3458 1.3458 1.2008
1.2008 0.9820 0.9820 1.1038 1.1038 0.9856 0.9856 0.9658 0.5137 0.5137
0.4515 0.4515 0.6873 0.6873 0.7778 0.7778 0.7305 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.27891179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12957225
PAW double counting = 18911.78245312 -18767.31629520
entropy T*S EENTRO = 0.04989535
eigenvalues EBANDS = -2133.46457009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50194048 eV
energy without entropy = -383.55183583 energy(sigma->0) = -383.51857227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5731550E-05 (-0.2718288E-07)
number of electron 184.0000060 magnetization
augmentation part 6.1471748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.35421028
-Hartree energ DENC = -20146.27972505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12952984
PAW double counting = 18911.79075729 -18767.32458454
entropy T*S EENTRO = 0.04989332
eigenvalues EBANDS = -2133.46373296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50194621 eV
energy without entropy = -383.55183954 energy(sigma->0) = -383.51857732
--------------------------------------------------------------------------------------------------------
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 -57.5916 2 -57.4054 3 -57.9786 4 -57.6457 5 -57.5943
6 -58.0300 7 -93.0665 8 -93.5198 9 -93.0485 10 -92.7825
11 -92.7815 12 -93.2075 13 -93.5689 14 -93.1531 15 -92.8307
16 -92.8060 17 -79.3664 18 -79.7076 19 -80.4537 20 -80.2576
21 -79.5059 22 -79.8042 23 -80.4911 24 -80.2739 25 -71.9760
26 -72.2337 27 -72.2600 28 -71.9536 29 -72.1597 30 -72.3411
31 -41.7172 32 -41.6264 33 -43.4037 34 -41.2165 35 -41.1697
36 -41.2767 37 -41.7794 38 -41.8105 39 -41.7453 40 -44.7615
41 -44.6588 42 -39.8027 43 -39.7786 44 -39.7277 45 -39.7841
46 -39.7230 47 -39.8213 48 -42.9395 49 -42.9162 50 -42.8862
51 -43.0355 52 -41.7658 53 -41.6759 54 -43.5563 55 -41.3841
56 -41.3251 57 -41.4635 58 -41.8054 59 -41.8420 60 -41.7870
61 -44.8058 62 -44.7419 63 -39.9059 64 -39.8440 65 -39.8745
66 -39.8165 67 -39.7368 68 -39.7900 69 -42.8788 70 -42.9200
71 -43.0722 72 -43.0318
E-fermi : -5.1960 XC(G=0): -1.0399 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0547 2.00000
2 -25.0204 2.00000
3 -24.4950 2.00000
4 -24.4602 2.00000
5 -24.1438 2.00000
6 -24.0484 2.00000
7 -23.6359 2.00000
8 -23.5193 2.00000
9 -20.5192 2.00000
10 -20.5180 2.00000
11 -20.3308 2.00000
12 -20.3297 2.00000
13 -19.5604 2.00000
14 -19.5367 2.00000
15 -17.2876 2.00000
16 -17.2412 2.00000
17 -16.7972 2.00000
18 -16.7104 2.00000
19 -16.4047 2.00000
20 -16.2832 2.00000
21 -13.7153 2.00000
22 -13.5983 2.00000
23 -13.3702 2.00000
24 -13.2462 2.00000
25 -12.8170 2.00000
26 -12.7586 2.00000
27 -12.5519 2.00000
28 -12.5286 2.00000
29 -12.2781 2.00000
30 -12.1649 2.00000
31 -11.7072 2.00000
32 -11.6489 2.00000
33 -11.4615 2.00000
34 -11.3328 2.00000
35 -11.2891 2.00000
36 -11.2795 2.00000
37 -10.5558 2.00000
38 -10.5312 2.00000
39 -10.2401 2.00000
40 -10.1972 2.00000
41 -9.9921 2.00000
42 -9.9457 2.00000
43 -9.8434 2.00000
44 -9.8014 2.00000
45 -9.6532 2.00000
46 -9.6200 2.00000
47 -9.5653 2.00000
48 -9.4991 2.00000
49 -9.4629 2.00000
50 -9.3893 2.00000
51 -9.2675 2.00000
52 -9.1693 2.00000
53 -9.1533 2.00000
54 -9.0930 2.00000
55 -9.0791 2.00000
56 -8.9529 2.00000
57 -8.7897 2.00000
58 -8.7382 2.00000
59 -8.6437 2.00000
60 -8.6286 2.00000
61 -8.4879 2.00000
62 -8.4570 2.00000
63 -8.2300 2.00000
64 -8.1961 2.00000
65 -8.0919 2.00000
66 -8.0797 2.00000
67 -7.9342 2.00000
68 -7.9233 2.00000
69 -7.8192 2.00000
70 -7.8141 2.00000
71 -7.5419 2.00000
72 -7.4720 2.00000
73 -7.4372 2.00000
74 -7.3553 2.00000
75 -7.1888 2.00000
76 -7.1005 2.00000
77 -7.0793 2.00000
78 -7.0220 2.00000
79 -6.8820 2.00000
80 -6.8600 2.00000
81 -6.7731 2.00000
82 -6.7427 2.00000
83 -6.7018 2.00000
84 -6.5706 2.00000
85 -6.0991 2.00000
86 -6.0530 2.00000
87 -5.9607 2.00000
88 -5.9042 2.00001
89 -5.4056 2.05884
90 -5.3999 2.05409
91 -5.3555 1.97900
92 -5.3327 1.90807
93 -0.8299 -0.00000
94 -0.7793 -0.00000
95 -0.3725 -0.00000
96 -0.3483 -0.00000
97 -0.2077 -0.00000
98 -0.1092 -0.00000
99 -0.0680 -0.00000
100 -0.0478 -0.00000
101 0.1384 0.00000
102 0.2381 0.00000
103 0.2839 0.00000
104 0.3295 0.00000
105 0.3714 0.00000
106 0.4073 0.00000
107 0.5078 0.00000
108 0.5228 0.00000
109 0.5400 0.00000
110 0.5961 0.00000
111 0.6311 0.00000
112 0.6575 0.00000
113 0.6744 0.00000
114 0.6931 0.00000
115 0.7488 0.00000
116 0.7580 0.00000
117 0.8015 0.00000
118 0.8107 0.00000
119 0.8288 0.00000
120 0.8388 0.00000
121 0.9019 0.00000
122 0.9166 0.00000
123 0.9238 0.00000
124 1.0322 0.00000
125 1.0459 0.00000
126 1.0806 0.00000
127 1.0937 0.00000
128 1.1122 0.00000
129 1.1400 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 -18.654 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
7.265 -3.080 0.097 0.198 -0.039 0.014 0.031 -0.006
-3.080 1.333 -0.073 -0.157 0.035 -0.008 -0.017 0.004
0.097 -0.073 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.198 -0.157 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.039 0.035 -0.005 0.002 1.602 0.006 -0.002 0.125
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 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5058.49044 3572.43698 5158.41402 598.92343 -447.13115 1355.58020
Hartree 7059.81025 5697.10524 7389.36702 500.30840 -375.23575 1315.34113
E(xc) -723.81304 -723.99469 -723.84771 0.26960 -0.30689 -0.11040
Local -14111.49304-11257.00367-14515.02938 -1092.03576 800.45743 -2672.84468
n-local -65.35666 -63.00627 -64.54809 0.11148 -0.22028 -1.50448
augment 11.05360 10.14587 10.07519 -0.29527 1.47593 -0.03465
Kinetic 2746.99758 2740.35909 2721.71229 -7.10610 21.04134 3.74943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5481209 -11.1946973 -11.0939125 0.1757777 0.0806399 0.1765390
in kB -2.0557931 -1.9928767 -1.9749350 0.0312919 0.0143555 0.0314274
external PRESSURE = -2.0078683 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
-----------------------------------------------------------------------------------------------
0.917E+02 -.324E+02 -.107E+03 -.906E+02 0.311E+02 0.104E+03 -.102E+01 0.127E+01 0.328E+01 0.670E-04 -.531E-04 0.762E-04
0.523E+02 0.182E+03 0.262E+02 -.520E+02 -.179E+03 -.259E+02 -.375E+00 -.312E+01 -.293E+00 0.117E-03 0.113E-04 0.266E-04
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.110E+03 -.245E+02 -.168E+01 -.252E+01 -.249E+00 0.530E-04 0.140E-04 0.246E-04
-.122E+03 -.284E+02 -.105E+03 0.119E+03 0.285E+02 0.102E+03 0.274E+01 -.136E+00 0.257E+01 -.319E-04 0.836E-04 -.809E-05
0.863E+02 -.522E+02 -.857E+02 -.834E+02 0.516E+02 0.846E+02 -.291E+01 0.586E+00 0.117E+01 -.136E-03 0.895E-04 0.369E-04
0.567E+02 -.146E+03 -.616E+02 -.544E+02 0.145E+03 0.603E+02 -.227E+01 0.167E+01 0.127E+01 -.525E-04 -.814E-04 0.840E-04
0.785E+02 0.530E+02 -.362E+01 -.807E+02 -.549E+02 0.197E+01 0.231E+01 0.191E+01 0.162E+01 -.533E-04 -.850E-04 -.278E-03
0.112E+03 0.228E+02 -.199E+02 -.112E+03 -.257E+02 0.217E+02 0.194E+00 0.279E+01 -.175E+01 0.188E-03 -.874E-04 -.119E-04
-.308E+02 -.160E+03 0.257E+02 0.324E+02 0.162E+03 -.269E+02 -.170E+01 -.272E+01 0.126E+01 0.379E-03 -.141E-03 0.259E-03
-.610E+02 0.939E+02 0.735E+02 0.625E+02 -.950E+02 -.743E+02 -.156E+01 0.118E+01 0.853E+00 -.504E-03 -.126E-03 0.926E-04
0.853E+01 0.161E+03 -.744E+02 -.883E+01 -.163E+03 0.756E+02 0.258E+00 0.228E+01 -.124E+01 -.292E-03 0.425E-03 0.360E-03
-.212E+02 -.478E+02 -.473E+02 0.198E+02 0.506E+02 0.477E+02 0.150E+01 -.282E+01 -.369E+00 -.190E-03 0.382E-03 -.391E-03
-.335E+02 -.864E+02 -.556E+02 0.317E+02 0.860E+02 0.582E+02 0.184E+01 0.483E+00 -.266E+01 -.123E-03 -.136E-03 -.566E-04
-.201E+03 0.100E+03 0.492E+02 0.203E+03 -.103E+03 -.508E+02 -.197E+01 0.224E+01 0.158E+01 0.226E-03 -.903E-04 -.305E-04
0.593E+02 0.950E+02 0.854E+02 -.612E+02 -.953E+02 -.872E+02 0.194E+01 0.418E+00 0.170E+01 -.555E-03 0.517E-03 0.166E-03
0.827E+02 0.108E+03 -.976E+02 -.840E+02 -.108E+03 0.995E+02 0.129E+01 0.203E+00 -.175E+01 -.517E-04 0.707E-04 0.345E-03
-.924E+02 -.604E+02 0.261E+03 0.128E+03 0.561E+02 -.272E+03 -.353E+02 0.431E+01 0.107E+02 0.315E-03 -.135E-03 -.389E-04
0.641E+02 -.532E+02 -.996E+02 -.706E+02 0.495E+02 0.117E+03 0.642E+01 0.373E+01 -.170E+02 0.455E-03 -.159E-03 0.154E-03
0.592E+02 -.110E+03 0.244E+03 -.254E+02 0.100E+03 -.243E+03 -.338E+02 0.960E+01 -.965E+00 0.193E-03 -.152E-03 -.407E-04
0.227E+03 -.229E+03 -.553E+02 -.211E+03 0.262E+03 0.482E+02 -.161E+02 -.332E+02 0.715E+01 -.659E-05 -.215E-03 0.188E-03
-.200E+02 0.266E+02 0.287E+03 0.531E+01 -.557E+02 -.305E+03 0.146E+02 0.291E+02 0.183E+02 -.134E-03 -.130E-03 -.382E-03
-.196E+03 0.449E+02 -.850E+02 0.202E+03 -.428E+02 0.998E+02 -.621E+01 -.210E+01 -.149E+02 -.523E-04 0.105E-03 -.161E-03
-.864E+02 -.111E+03 0.250E+03 0.783E+02 0.774E+02 -.255E+03 0.806E+01 0.336E+02 0.573E+01 -.516E-04 -.167E-03 -.105E-03
-.301E+03 -.174E+03 -.281E+02 0.327E+03 0.161E+03 0.378E+01 -.257E+02 0.129E+02 0.243E+02 -.167E-03 -.780E-04 0.121E-03
-.180E+02 0.458E+02 -.766E+01 0.179E+02 -.472E+02 0.822E+01 0.107E-01 0.133E+01 -.538E+00 -.327E-03 -.200E-04 0.401E-03
0.904E+02 0.421E+02 -.200E+03 -.891E+02 -.577E+02 0.203E+03 -.113E+01 0.157E+02 -.336E+01 0.919E-05 -.164E-03 0.337E-04
-.132E+02 -.119E+03 0.598E+02 -.366E+00 0.119E+03 -.645E+02 0.137E+02 0.187E+00 0.436E+01 -.273E-03 -.144E-03 0.822E-04
-.292E+02 0.122E+03 0.102E+01 0.282E+02 -.123E+03 -.765E+00 0.998E+00 0.481E+00 -.299E+00 -.118E-03 0.341E-03 0.342E-03
-.589E+02 0.768E+02 -.208E+03 0.453E+02 -.822E+02 0.215E+03 0.136E+02 0.553E+01 -.653E+01 -.414E-04 0.506E-04 0.182E-03
-.679E+02 0.179E+03 0.979E+02 0.543E+02 -.180E+03 -.103E+03 0.136E+02 0.742E+00 0.556E+01 0.225E-03 0.131E-03 0.192E-03
0.427E+02 0.276E+02 -.719E+02 -.443E+02 -.303E+02 0.762E+02 0.164E+01 0.271E+01 -.420E+01 0.223E-04 0.738E-05 0.149E-04
0.716E+01 -.740E+02 -.423E+02 -.603E+01 0.788E+02 0.441E+02 -.117E+01 -.485E+01 -.174E+01 0.914E-05 -.348E-04 0.216E-04
0.428E+02 -.490E+02 0.769E+02 -.488E+02 0.525E+02 -.808E+02 0.599E+01 -.357E+01 0.391E+01 0.138E-03 -.826E-04 0.605E-04
0.253E+02 0.633E+02 -.495E+02 -.261E+02 -.657E+02 0.544E+02 0.724E+00 0.235E+01 -.481E+01 0.388E-04 0.196E-04 -.130E-04
-.375E+02 0.602E+02 0.333E+02 0.422E+02 -.621E+02 -.353E+02 -.465E+01 0.194E+01 0.194E+01 -.903E-05 0.174E-04 0.265E-04
0.485E+02 0.581E+02 0.410E+02 -.524E+02 -.598E+02 -.443E+02 0.389E+01 0.169E+01 0.328E+01 0.579E-04 0.973E-05 0.242E-04
0.708E+02 0.139E+02 0.469E+02 -.747E+02 -.133E+02 -.506E+02 0.387E+01 -.594E+00 0.367E+01 -.758E-05 0.518E-05 -.203E-04
0.557E+02 0.402E+02 -.476E+02 -.580E+02 -.420E+02 0.521E+02 0.229E+01 0.175E+01 -.451E+01 0.757E-06 0.250E-06 0.412E-04
0.221E+01 0.679E+02 0.275E+02 0.101E+01 -.719E+02 -.292E+02 -.323E+01 0.396E+01 0.174E+01 0.326E-04 -.125E-04 -.718E-05
0.635E+02 -.616E+02 0.919E+02 -.680E+02 0.657E+02 -.974E+02 0.458E+01 -.412E+01 0.552E+01 0.582E-04 -.506E-04 0.229E-04
0.112E+03 0.460E+00 -.436E+02 -.119E+03 -.228E+01 0.467E+02 0.731E+01 0.187E+01 -.319E+01 -.691E-04 -.421E-04 0.633E-04
-.141E+02 -.347E+02 0.481E+02 0.152E+02 0.356E+02 -.511E+02 -.104E+01 -.892E+00 0.289E+01 -.264E-05 -.428E-04 0.464E-04
0.665E+01 -.625E+02 -.270E+02 -.675E+01 0.651E+02 0.290E+02 0.737E-01 -.247E+01 -.192E+01 0.161E-04 -.824E-04 0.358E-04
-.168E+02 0.413E+02 -.833E+01 0.184E+02 -.436E+02 0.999E+01 -.148E+01 0.219E+01 -.159E+01 -.109E-03 0.685E-05 0.118E-04
-.882E+01 0.225E+02 0.552E+02 0.893E+01 -.232E+02 -.582E+02 -.975E-01 0.736E+00 0.300E+01 -.718E-04 -.216E-05 0.253E-04
0.245E+02 0.596E+02 -.124E+01 -.265E+02 -.616E+02 -.387E-01 0.195E+01 0.204E+01 0.126E+01 0.261E-04 0.964E-04 0.697E-04
-.186E+02 0.435E+02 -.307E+02 0.211E+02 -.450E+02 0.319E+02 -.247E+01 0.147E+01 -.123E+01 -.119E-03 0.908E-04 -.710E-05
0.850E+02 -.192E+02 -.254E+02 -.918E+02 0.214E+02 0.242E+02 0.676E+01 -.226E+01 0.116E+01 0.323E-03 -.111E-03 0.574E-04
-.189E+02 -.440E+02 -.776E+02 0.222E+02 0.483E+02 0.822E+02 -.329E+01 -.427E+01 -.466E+01 -.154E-03 -.204E-03 -.227E-03
-.447E+02 -.388E+02 0.669E+02 0.492E+02 0.409E+02 -.717E+02 -.469E+01 -.217E+01 0.489E+01 0.226E-04 0.238E-04 -.710E-04
-.614E+01 -.547E+02 -.595E+02 0.739E+01 0.581E+02 0.661E+02 -.125E+01 -.335E+01 -.638E+01 -.482E-04 0.251E-04 0.992E-04
-.198E+02 -.996E+01 -.855E+02 0.193E+02 0.101E+02 0.908E+02 0.502E+00 -.806E-01 -.525E+01 -.117E-04 0.201E-04 0.422E-05
-.927E+02 0.158E+02 -.763E+01 0.976E+02 -.176E+02 0.674E+01 -.491E+01 0.176E+01 0.870E+00 -.187E-04 0.192E-04 -.303E-05
-.338E+02 -.626E+02 0.746E+02 0.367E+02 0.695E+02 -.776E+02 -.292E+01 -.690E+01 0.297E+01 -.991E-04 -.212E-03 0.435E-04
0.168E+02 -.381E+01 -.798E+02 -.169E+02 0.286E+01 0.851E+02 0.120E+00 0.938E+00 -.529E+01 -.405E-04 0.258E-04 0.804E-05
0.462E+02 0.255E+02 0.737E+01 -.494E+02 -.292E+02 -.970E+01 0.327E+01 0.365E+01 0.232E+01 -.244E-04 0.367E-04 0.209E-04
0.425E+02 -.631E+02 -.882E+01 -.446E+02 0.679E+02 0.798E+01 0.218E+01 -.480E+01 0.816E+00 -.219E-04 -.114E-04 0.194E-04
0.117E+02 -.813E+02 0.140E+02 -.119E+02 0.862E+02 -.161E+02 0.178E+00 -.492E+01 0.212E+01 -.135E-04 -.130E-04 0.103E-04
0.466E+01 -.348E+02 -.732E+02 -.439E+01 0.353E+02 0.784E+02 -.241E+00 -.549E+00 -.529E+01 -.124E-04 -.143E-04 0.546E-04
0.626E+02 -.138E+02 -.531E+00 -.674E+02 0.115E+02 -.533E+00 0.475E+01 0.231E+01 0.106E+01 -.316E-04 -.235E-04 0.134E-04
-.320E+02 -.893E+02 0.865E+02 0.338E+02 0.956E+02 -.915E+02 -.176E+01 -.636E+01 0.502E+01 -.182E-04 -.655E-04 -.206E-05
-.372E+02 -.890E+02 -.727E+02 0.376E+02 0.950E+02 0.786E+02 -.418E+00 -.596E+01 -.585E+01 -.165E-04 0.409E-04 0.877E-04
-.452E+02 0.149E+02 0.509E+02 0.459E+02 -.150E+02 -.538E+02 -.707E+00 0.161E+00 0.298E+01 0.410E-04 0.597E-04 -.211E-04
-.700E+02 0.256E+02 -.192E+02 0.723E+02 -.265E+02 0.208E+02 -.242E+01 0.852E+00 -.169E+01 0.383E-04 0.322E-06 0.241E-04
0.384E+02 0.421E+02 -.469E+00 -.411E+02 -.435E+02 0.148E+01 0.265E+01 0.134E+01 -.974E+00 -.143E-03 0.272E-04 0.491E-04
0.812E+01 0.388E+00 0.514E+02 -.865E+01 0.140E+01 -.538E+02 0.537E+00 -.177E+01 0.250E+01 -.779E-04 0.113E-03 -.377E-04
0.395E+02 -.323E+01 -.262E+02 -.418E+02 0.517E+01 0.264E+02 0.232E+01 -.197E+01 -.214E+00 -.366E-04 0.156E-04 0.357E-04
0.190E+02 0.563E+02 -.244E+02 -.201E+02 -.591E+02 0.248E+02 0.106E+01 0.285E+01 -.384E+00 -.246E-04 0.231E-04 0.373E-04
-.270E+02 -.581E+02 -.535E+02 0.283E+02 0.649E+02 0.551E+02 -.131E+01 -.683E+01 -.153E+01 -.225E-04 -.609E-04 0.715E-05
-.752E+02 0.563E+02 -.445E+02 0.810E+02 -.604E+02 0.460E+02 -.573E+01 0.407E+01 -.148E+01 -.600E-04 0.574E-04 -.410E-05
-.691E+02 0.115E+02 0.653E+02 0.743E+02 -.998E+01 -.703E+02 -.515E+01 -.152E+01 0.488E+01 0.280E-03 0.973E-04 -.223E-03
-.336E+02 0.833E+02 -.322E+02 0.354E+02 -.886E+02 0.363E+02 -.187E+01 0.543E+01 -.419E+01 0.109E-03 -.255E-03 0.230E-03
-----------------------------------------------------------------------------------------------
0.428E+02 -.614E+02 -.320E+02 0.334E-12 0.128E-12 0.512E-12 -.428E+02 0.613E+02 0.320E+02 -.984E-03 -.425E-03 0.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07777 10.58856 4.57767 0.083160 -0.057801 0.008610
7.63060 7.97391 3.85629 -0.015563 -0.030060 0.004280
3.72384 9.16088 3.10430 -0.005011 -0.002539 -0.000770
19.73039 12.74466 7.60459 0.014015 0.001604 0.018834
16.82827 11.57539 7.63453 0.023049 0.005217 -0.021585
18.23044 15.48255 7.59945 -0.034413 0.000731 -0.030628
7.68935 9.83645 3.95377 0.094394 -0.026785 -0.024899
4.67750 10.74930 3.36555 0.026984 -0.036712 0.050846
10.44228 10.82935 5.09624 -0.035476 -0.162314 0.036956
13.11939 9.53409 5.11523 -0.056403 0.068392 0.006546
10.87437 8.48493 6.96349 -0.034283 0.041162 -0.015395
18.54738 11.46035 6.89632 0.051422 -0.033695 -0.015729
19.66043 14.47312 6.92527 -0.023199 0.065403 0.001173
19.46253 8.40959 6.84401 0.010051 0.011004 -0.006572
17.50514 6.38498 5.78000 0.039498 0.047774 -0.070374
17.35363 7.28453 8.69940 -0.010436 -0.025755 0.130135
8.05889 10.47914 2.47649 -0.009013 0.050093 -0.056435
8.90654 10.23160 5.00336 -0.053491 0.053396 0.012087
5.40679 11.25817 1.94694 -0.064947 0.079600 -0.062535
3.62603 11.96642 3.79565 -0.233819 0.036693 0.057159
18.48630 11.61934 5.24851 -0.070253 -0.048071 0.071371
19.16046 9.97201 7.26639 -0.054847 -0.021802 -0.026821
19.58084 14.24224 5.26639 -0.096664 0.018509 0.031187
21.07405 15.32165 7.15935 0.078480 -0.047720 -0.034212
11.48914 9.57857 5.73007 -0.046926 -0.043904 0.028965
9.98609 9.23063 8.24333 0.127352 0.058350 0.078777
13.78388 11.12400 5.21466 0.158558 0.023140 -0.359797
18.09599 7.36867 7.10770 0.023106 0.006489 -0.042003
18.40304 7.66486 10.01235 -0.033534 0.136232 -0.025062
18.54880 5.12986 5.21209 -0.049419 -0.129959 0.165155
5.72606 10.01605 5.45271 0.002676 0.027035 0.036771
6.31991 11.60621 4.93326 -0.029644 -0.013585 0.009961
7.30720 10.91202 2.01703 0.040796 -0.070960 0.069189
7.47456 7.50606 4.83826 -0.024123 0.013720 0.062683
8.58022 7.58617 3.45857 0.011697 0.020914 -0.036282
6.82613 7.63824 3.18644 -0.026183 -0.033067 -0.041605
2.93012 9.29373 2.35248 0.004800 -0.016576 0.008864
3.25444 8.81404 4.03868 -0.001893 -0.002810 -0.013304
4.39008 8.35919 2.75159 -0.013281 -0.005550 -0.003074
4.84856 11.73599 1.31157 0.036253 -0.023234 0.015680
2.76480 11.71512 4.17225 0.175384 0.045572 -0.085762
10.93485 11.23464 3.75875 0.058445 0.035433 -0.121132
10.39983 11.99858 6.00999 -0.026075 0.098691 0.079302
13.82763 8.47737 5.89136 0.056129 -0.064234 0.061641
13.17415 9.18923 3.66592 0.010987 0.007562 -0.056388
9.93239 7.50545 6.35371 -0.007809 -0.024650 -0.020182
12.05822 7.79582 7.54812 -0.005241 0.011186 0.016306
9.04008 9.56073 8.07385 -0.074401 -0.011671 -0.045231
10.45814 9.85302 8.89894 -0.011283 -0.058067 -0.043967
14.46599 11.42926 4.51832 -0.111404 -0.076262 0.068842
13.96595 11.57788 6.10030 -0.000390 0.062149 0.257135
19.61638 12.77184 8.70133 -0.010367 0.028088 0.018580
20.75553 12.38096 7.41206 -0.007578 -0.043582 -0.013739
18.84677 12.46578 4.91237 0.032918 0.023995 0.015872
16.81587 11.38757 8.71904 0.054421 -0.012785 -0.014921
16.16667 10.83506 7.16004 0.011820 -0.033591 -0.014935
16.38753 12.56931 7.46317 0.015061 0.034459 -0.017678
18.20514 16.49250 7.15976 0.002726 -0.020468 0.015085
18.29620 15.59197 8.69566 0.026376 -0.007822 -0.068644
17.26457 15.00214 7.38069 0.004639 -0.000475 -0.008754
19.78698 15.00203 4.69842 0.006998 -0.015858 0.016557
21.09374 16.00524 7.84325 -0.015794 0.052617 0.072724
19.80278 8.30654 5.38952 0.007310 0.012563 0.039522
20.63831 7.99300 7.66733 -0.049476 0.013506 -0.028810
16.25015 5.75173 6.26859 -0.032845 -0.016348 0.033702
17.26106 7.23762 4.58236 0.002245 0.019496 0.017948
16.22419 8.26018 8.80038 0.027793 -0.032442 -0.009361
16.85199 5.88648 8.87240 0.021451 0.051496 -0.010936
18.60038 8.64377 10.21949 -0.024159 -0.105889 -0.013457
19.22070 7.09327 10.20894 0.011296 -0.023047 -0.006081
19.27859 5.34549 4.54087 0.077183 0.017626 -0.067159
18.82735 4.35897 5.81998 -0.029831 0.100190 -0.084226
-----------------------------------------------------------------------------------
total drift: 0.023933 -0.032695 -0.003116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5019462143 eV
energy without entropy= -383.5518395377 energy(sigma->0) = -383.51857732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.507 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 1.954
9 0.678 0.965 0.267 1.910
10 0.679 0.987 0.240 1.906
11 0.679 0.980 0.234 1.894
12 0.665 0.955 0.332 1.952
13 0.672 0.959 0.318 1.949
14 0.673 0.962 0.272 1.908
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 4.203
18 1.235 2.971 0.005 4.211
19 1.242 2.952 0.010 4.204
20 1.245 2.943 0.010 4.198
21 1.243 2.949 0.010 4.202
22 1.235 2.974 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.947 0.010 4.202
25 0.974 2.194 0.006 3.174
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 0.159 0.004 0.000 0.164
51 0.163 0.004 0.000 0.167
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 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
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 0.164
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 682.103
User time (sec): 604.916
System time (sec): 77.187
Elapsed time (sec): 684.391
Maximum memory used (kb): 1303216.
Average memory used (kb): N/A
Minor page faults: 382692
Major page faults: 0
Voluntary context switches: 12457