iterations/neb0_image06_iter71_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 13:21:28
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 0.206 0.529 0.315- 31 1.12 32 1.13 7 1.88 8 1.90
2 0.256 0.400 0.255- 36 1.05 34 1.09 35 1.09 7 1.83
3 0.125 0.458 0.213- 37 1.12 38 1.12 39 1.13 8 1.90
4 0.607 0.638 0.502- 52 1.29 13 2.03 12 2.17
5 0.493 0.581 0.367- 45 1.09
6 0.604 0.777 0.510- 58 1.06 60 1.09 59 1.10 13 1.66
7 0.258 0.491 0.269- 18 1.66 17 1.71 2 1.83 1 1.88
8 0.159 0.538 0.230- 19 1.70 20 1.70 1 1.90 3 1.90
9 0.359 0.540 0.353- 43 1.49 42 1.62 25 1.86 18 1.95
10 0.472 0.478 0.435- 55 0.38 25 2.18
11 0.368 0.429 0.481- 47 1.49 26 1.64 46 1.67 25 1.83
12 0.580 0.564 0.410- 50 1.54 53 1.60 27 1.62 22 1.86 4 2.17
13 0.638 0.723 0.460- 23 1.61 6 1.66 24 1.75 4 2.03
14 0.640 0.416 0.453- 64 1.47 63 1.60 28 1.66 22 1.89 15 2.66
15 0.589 0.318 0.388- 28 1.43 30 1.60 65 1.61 66 1.67 14 2.66
16 0.574 0.373 0.575- 67 1.38 68 1.56 29 1.68 28 1.86
17 0.275 0.543 0.184- 33 1.09 7 1.71
18 0.303 0.493 0.334- 7 1.66 9 1.95
19 0.182 0.556 0.130- 40 0.94 8 1.70
20 0.123 0.603 0.245- 41 0.92 8 1.70
21 0.638 0.564 0.273-
22 0.604 0.492 0.473- 27 1.55 12 1.86 14 1.89
23 0.640 0.710 0.354- 61 1.03 13 1.61
24 0.694 0.729 0.485- 62 1.21 13 1.75
25 0.401 0.490 0.418- 11 1.83 9 1.86 10 2.18
26 0.336 0.468 0.552- 49 1.02 48 1.03 11 1.64
27 0.574 0.547 0.515- 22 1.55 12 1.62
28 0.598 0.361 0.462- 15 1.43 14 1.66 16 1.86
29 0.609 0.386 0.660- 69 0.97 70 1.04 16 1.68
30 0.617 0.257 0.349- 72 1.06 71 1.07 15 1.60
31 0.191 0.498 0.370- 1 1.12
32 0.210 0.581 0.341- 1 1.13
33 0.245 0.546 0.144- 17 1.09
34 0.252 0.380 0.321- 2 1.09
35 0.288 0.384 0.229- 2 1.09
36 0.230 0.383 0.213- 2 1.05
37 0.099 0.462 0.161- 3 1.12
38 0.111 0.436 0.275- 3 1.12
39 0.152 0.423 0.188- 3 1.13
40 0.166 0.583 0.090- 19 0.94
41 0.096 0.599 0.272- 20 0.92
42 0.374 0.562 0.254- 9 1.62
43 0.347 0.602 0.401- 9 1.49
44 0.470 0.345 0.471-
45 0.472 0.567 0.312- 5 1.09
46 0.338 0.388 0.405- 11 1.67
47 0.408 0.388 0.503- 11 1.49
48 0.303 0.476 0.535- 26 1.03
49 0.359 0.488 0.594- 26 1.02
50 0.549 0.597 0.341- 12 1.54
51 0.641 0.541 0.666-
52 0.622 0.630 0.582- 4 1.29
53 0.628 0.566 0.458- 12 1.60
54 0.645 0.640 0.307-
55 0.468 0.495 0.441- 10 0.38
56 0.444 0.601 0.267-
57 0.513 0.692 0.417-
58 0.606 0.824 0.478- 6 1.06
59 0.606 0.779 0.584- 6 1.10
60 0.576 0.746 0.490- 6 1.09
61 0.656 0.751 0.326- 23 1.03
62 0.701 0.786 0.513- 24 1.21
63 0.659 0.422 0.354- 14 1.60
64 0.681 0.410 0.505- 14 1.47
65 0.540 0.290 0.414- 15 1.61
66 0.573 0.362 0.299- 15 1.67
67 0.539 0.417 0.565- 16 1.38
68 0.559 0.298 0.587- 16 1.56
69 0.619 0.432 0.673- 29 0.97
70 0.635 0.352 0.670- 29 1.04
71 0.645 0.269 0.307- 30 1.07
72 0.630 0.225 0.399- 30 1.06
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.205723820 0.528680160 0.314646270
0.255512650 0.400171250 0.254533220
0.125186050 0.458039430 0.213030110
0.606707640 0.637998230 0.502117810
0.493465500 0.580855550 0.367150750
0.604466300 0.776936630 0.510241800
0.258173790 0.490800830 0.268991210
0.158964040 0.537572350 0.229888740
0.359199760 0.539727450 0.353435670
0.472239300 0.477675700 0.434690660
0.367703920 0.429351350 0.480730820
0.580254830 0.563942540 0.410225880
0.637792700 0.722612160 0.459585000
0.639567400 0.415573690 0.452736380
0.588920120 0.317920920 0.388160380
0.574272320 0.372523400 0.574607880
0.274611310 0.542832130 0.184458470
0.302882990 0.493125280 0.334264020
0.182435360 0.555579510 0.129677970
0.123325880 0.602530310 0.245449900
0.638261240 0.563756570 0.273059220
0.604096550 0.492188240 0.473054220
0.639981850 0.710361870 0.353809730
0.694439190 0.729476830 0.485290400
0.400660890 0.489923550 0.417806990
0.335568790 0.468323410 0.552051610
0.574369700 0.546868590 0.515282390
0.598164250 0.361065090 0.461531130
0.609482890 0.386367880 0.659553840
0.617140310 0.256985690 0.348572020
0.191116060 0.498442090 0.369860160
0.209885540 0.581177270 0.340601470
0.244522830 0.546164300 0.144390920
0.251718870 0.380215010 0.321426020
0.287789320 0.384074660 0.229002800
0.229607570 0.382682560 0.213256010
0.098829130 0.461731660 0.160646090
0.110580990 0.435892320 0.274946050
0.151774400 0.422588420 0.187887200
0.166335660 0.583086930 0.090084980
0.095954090 0.599046470 0.272355560
0.374312200 0.561997460 0.254398830
0.346661810 0.602245340 0.401489590
0.469630900 0.345483590 0.471119340
0.471894800 0.566881650 0.311718030
0.337826580 0.387857420 0.405183270
0.407641150 0.388444070 0.502940860
0.302784540 0.476313940 0.535422990
0.358677300 0.488134660 0.594255810
0.549350050 0.596950880 0.341176100
0.640884670 0.541068550 0.665905140
0.622400950 0.629574220 0.581620870
0.627851170 0.566146150 0.457833650
0.644506840 0.640013210 0.306723570
0.468440210 0.494897560 0.441243670
0.444247440 0.600920560 0.267022160
0.512626350 0.692267190 0.416539170
0.606238000 0.824080770 0.477581540
0.606003210 0.778810340 0.583678180
0.576413930 0.746282430 0.489710150
0.656402410 0.750513880 0.325886390
0.700675910 0.785712750 0.512723270
0.659168110 0.421988490 0.353943460
0.680787850 0.409979110 0.504714310
0.540475450 0.289937710 0.414048650
0.572642400 0.362117160 0.299267820
0.539343020 0.417014460 0.564876660
0.559398940 0.298222150 0.586850660
0.618809980 0.431966890 0.672508730
0.635146150 0.352049670 0.670481340
0.644890820 0.269458880 0.306827820
0.629858460 0.225103010 0.399026380
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)
0.20572382 0.52868016 0.31464627
0.25551265 0.40017125 0.25453322
0.12518605 0.45803943 0.21303011
0.60670764 0.63799823 0.50211781
0.49346550 0.58085555 0.36715075
0.60446630 0.77693663 0.51024180
0.25817379 0.49080083 0.26899121
0.15896404 0.53757235 0.22988874
0.35919976 0.53972745 0.35343567
0.47223930 0.47767570 0.43469066
0.36770392 0.42935135 0.48073082
0.58025483 0.56394254 0.41022588
0.63779270 0.72261216 0.45958500
0.63956740 0.41557369 0.45273638
0.58892012 0.31792092 0.38816038
0.57427232 0.37252340 0.57460788
0.27461131 0.54283213 0.18445847
0.30288299 0.49312528 0.33426402
0.18243536 0.55557951 0.12967797
0.12332588 0.60253031 0.24544990
0.63826124 0.56375657 0.27305922
0.60409655 0.49218824 0.47305422
0.63998185 0.71036187 0.35380973
0.69443919 0.72947683 0.48529040
0.40066089 0.48992355 0.41780699
0.33556879 0.46832341 0.55205161
0.57436970 0.54686859 0.51528239
0.59816425 0.36106509 0.46153113
0.60948289 0.38636788 0.65955384
0.61714031 0.25698569 0.34857202
0.19111606 0.49844209 0.36986016
0.20988554 0.58117727 0.34060147
0.24452283 0.54616430 0.14439092
0.25171887 0.38021501 0.32142602
0.28778932 0.38407466 0.22900280
0.22960757 0.38268256 0.21325601
0.09882913 0.46173166 0.16064609
0.11058099 0.43589232 0.27494605
0.15177440 0.42258842 0.18788720
0.16633566 0.58308693 0.09008498
0.09595409 0.59904647 0.27235556
0.37431220 0.56199746 0.25439883
0.34666181 0.60224534 0.40148959
0.46963090 0.34548359 0.47111934
0.47189480 0.56688165 0.31171803
0.33782658 0.38785742 0.40518327
0.40764115 0.38844407 0.50294086
0.30278454 0.47631394 0.53542299
0.35867730 0.48813466 0.59425581
0.54935005 0.59695088 0.34117610
0.64088467 0.54106855 0.66590514
0.62240095 0.62957422 0.58162087
0.62785117 0.56614615 0.45783365
0.64450684 0.64001321 0.30672357
0.46844021 0.49489756 0.44124367
0.44424744 0.60092056 0.26702216
0.51262635 0.69226719 0.41653917
0.60623800 0.82408077 0.47758154
0.60600321 0.77881034 0.58367818
0.57641393 0.74628243 0.48971015
0.65640241 0.75051388 0.32588639
0.70067591 0.78571275 0.51272327
0.65916811 0.42198849 0.35394346
0.68078785 0.40997911 0.50471431
0.54047545 0.28993771 0.41404865
0.57264240 0.36211716 0.29926782
0.53934302 0.41701446 0.56487666
0.55939894 0.29822215 0.58685066
0.61880998 0.43196689 0.67250873
0.63514615 0.35204967 0.67048134
0.64489082 0.26945888 0.30682782
0.62985846 0.22510301 0.39902638
position of ions in cartesian coordinates (Angst):
6.17171460 10.57360320 4.71969405
7.66537950 8.00342500 3.81799830
3.75558150 9.16078860 3.19545165
18.20122920 12.75996460 7.53176715
14.80396500 11.61711100 5.50726125
18.13398900 15.53873260 7.65362700
7.74521370 9.81601660 4.03486815
4.76892120 10.75144700 3.44833110
10.77599280 10.79454900 5.30153505
14.16717900 9.55351400 6.52035990
11.03111760 8.58702700 7.21096230
17.40764490 11.27885080 6.15338820
19.13378100 14.45224320 6.89377500
19.18702200 8.31147380 6.79104570
17.66760360 6.35841840 5.82240570
17.22816960 7.45046800 8.61911820
8.23833930 10.85664260 2.76687705
9.08648970 9.86250560 5.01396030
5.47306080 11.11159020 1.94516955
3.69977640 12.05060620 3.68174850
19.14783720 11.27513140 4.09588830
18.12289650 9.84376480 7.09581330
19.19945550 14.20723740 5.30714595
20.83317570 14.58953660 7.27935600
12.01982670 9.79847100 6.26710485
10.06706370 9.36646820 8.28077415
17.23109100 10.93737180 7.72923585
17.94492750 7.22130180 6.92296695
18.28448670 7.72735760 9.89330760
18.51420930 5.13971380 5.22858030
5.73348180 9.96884180 5.54790240
6.29656620 11.62354540 5.10902205
7.33568490 10.92328600 2.16586380
7.55156610 7.60430020 4.82139030
8.63367960 7.68149320 3.43504200
6.88822710 7.65365120 3.19884015
2.96487390 9.23463320 2.40969135
3.31742970 8.71784640 4.12419075
4.55323200 8.45176840 2.81830800
4.99006980 11.66173860 1.35127470
2.87862270 11.98092940 4.08533340
11.22936600 11.23994920 3.81598245
10.39985430 12.04490680 6.02234385
14.08892700 6.90967180 7.06679010
14.15684400 11.33763300 4.67577045
10.13479740 7.75714840 6.07774905
12.22923450 7.76888140 7.54411290
9.08353620 9.52627880 8.03134485
10.76031900 9.76269320 8.91383715
16.48050150 11.93901760 5.11764150
19.22654010 10.82137100 9.98857710
18.67202850 12.59148440 8.72431305
18.83553510 11.32292300 6.86750475
19.33520520 12.80026420 4.60085355
14.05320630 9.89795120 6.61865505
13.32742320 12.01841120 4.00533240
15.37879050 13.84534380 6.24808755
18.18714000 16.48161540 7.16372310
18.18009630 15.57620680 8.75517270
17.29241790 14.92564860 7.34565225
19.69207230 15.01027760 4.88829585
21.02027730 15.71425500 7.69084905
19.77504330 8.43976980 5.30915190
20.42363550 8.19958220 7.57071465
16.21426350 5.79875420 6.21072975
17.17927200 7.24234320 4.48901730
16.18029060 8.34028920 8.47314990
16.78196820 5.96444300 8.80275990
18.56429940 8.63933780 10.08763095
19.05438450 7.04099340 10.05722010
19.34672460 5.38917760 4.60241730
18.89575380 4.50206020 5.98539570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1429 (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) : 0.1494638E+04 (-0.4374472E+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 = 14175.62056134
-Hartree energ DENC = -19688.66800078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 417.67733677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05611403
eigenvalues EBANDS = -1055.78611541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1494.63762008 eV
energy without entropy = 1494.69373411 energy(sigma->0) = 1494.65632476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1175457E+04 (-0.1107568E+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 = 14175.62056134
-Hartree energ DENC = -19688.66800078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 417.67733677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06503322
eigenvalues EBANDS = -2231.23410671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.18070959 eV
energy without entropy = 319.24574281 energy(sigma->0) = 319.20238733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5343395E+03 (-0.5211580E+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 = 14175.62056134
-Hartree energ DENC = -19688.66800078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 417.67733677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02360788
eigenvalues EBANDS = -2765.66228437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.15882697 eV
energy without entropy = -215.18243485 energy(sigma->0) = -215.16669626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7690567E+02 (-0.7569357E+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 = 14175.62056134
-Hartree energ DENC = -19688.66800078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 417.67733677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04692470
eigenvalues EBANDS = -2842.49742112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -292.06449630 eV
energy without entropy = -292.01757161 energy(sigma->0) = -292.04885474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2477611E+01 (-0.2441685E+01)
number of electron 184.0000114 magnetization
augmentation part 7.2559537 magnetization
Broyden mixing:
rms(total) = 0.59071E+02 rms(broyden)= 0.59070E+02
rms(prec ) = 0.59084E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -19688.66800078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 417.67733677
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01250504
eigenvalues EBANDS = -2845.00945195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.54210748 eV
energy without entropy = -294.52960244 energy(sigma->0) = -294.53793913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3465055E+02 (-0.2184041E+02)
number of electron 184.0000133 magnetization
augmentation part 4.5867719 magnetization
Broyden mixing:
rms(total) = 0.28471E+02 rms(broyden)= 0.28471E+02
rms(prec ) = 0.28494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
1.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20109.57740962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 440.85300882
PAW double counting = 239812.15485921 -239666.45724318
entropy T*S EENTRO = 0.04722016
eigenvalues EBANDS = -2407.77426162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.89155928 eV
energy without entropy = -259.93877945 energy(sigma->0) = -259.90729934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6860195E+02 (-0.1117445E+03)
number of electron 184.0000068 magnetization
augmentation part 5.9387502 magnetization
Broyden mixing:
rms(total) = 0.16086E+02 rms(broyden)= 0.16085E+02
rms(prec ) = 0.16177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
1.4951 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20128.11431100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.40643553
PAW double counting = 838615.66503821 -838469.40346385
entropy T*S EENTRO = -0.03960869
eigenvalues EBANDS = -2462.86986397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.49350683 eV
energy without entropy = -328.45389814 energy(sigma->0) = -328.48030393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.6154067E+02 (-0.1347330E+02)
number of electron 184.0000086 magnetization
augmentation part 5.5545425 magnetization
Broyden mixing:
rms(total) = 0.57378E+01 rms(broyden)= 0.57369E+01
rms(prec ) = 0.58028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
1.4857 0.4624 0.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20206.89413702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.57337435
PAW double counting = 628807.97440880 -628662.34757541
entropy T*S EENTRO = 0.05262815
eigenvalues EBANDS = -2324.17379888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -266.95283308 eV
energy without entropy = -267.00546123 energy(sigma->0) = -266.97037579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9237589E+01 (-0.1844909E+01)
number of electron 184.0000090 magnetization
augmentation part 5.4698177 magnetization
Broyden mixing:
rms(total) = 0.26185E+01 rms(broyden)= 0.26183E+01
rms(prec ) = 0.27070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
1.5309 0.5819 0.3879 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20215.03738855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.28444182
PAW double counting = 610158.45734245 -610013.00308569
entropy T*S EENTRO = -0.03973305
eigenvalues EBANDS = -2307.23908838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.71524447 eV
energy without entropy = -257.67551142 energy(sigma->0) = -257.70200012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1850692E+01 (-0.1633070E+01)
number of electron 184.0000093 magnetization
augmentation part 5.4734844 magnetization
Broyden mixing:
rms(total) = 0.24735E+01 rms(broyden)= 0.24734E+01
rms(prec ) = 0.25567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
1.5711 0.6277 0.5363 0.5363 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20227.56057553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83771960
PAW double counting = 620359.39760489 -620214.02857048
entropy T*S EENTRO = 0.01952017
eigenvalues EBANDS = -2293.39251853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.86455295 eV
energy without entropy = -255.88407311 energy(sigma->0) = -255.87105967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2777907E+01 (-0.1457353E+00)
number of electron 184.0000095 magnetization
augmentation part 5.4145740 magnetization
Broyden mixing:
rms(total) = 0.28982E+01 rms(broyden)= 0.28981E+01
rms(prec ) = 0.29563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
1.3799 1.0599 1.0599 0.8622 0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20240.41606466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48629150
PAW double counting = 632198.11484058 -632052.81075326
entropy T*S EENTRO = 0.03646799
eigenvalues EBANDS = -2278.35969517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.08664609 eV
energy without entropy = -253.12311408 energy(sigma->0) = -253.09880209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4089827E+01 (-0.2175433E+01)
number of electron 184.0000092 magnetization
augmentation part 5.3584488 magnetization
Broyden mixing:
rms(total) = 0.18252E+01 rms(broyden)= 0.18246E+01
rms(prec ) = 0.19011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
1.6361 1.6361 0.8701 0.8701 0.7926 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20265.74835985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70340114
PAW double counting = 626748.65287696 -626603.34988483
entropy T*S EENTRO = 0.06231068
eigenvalues EBANDS = -2250.17942973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.99681870 eV
energy without entropy = -249.05912938 energy(sigma->0) = -249.01758893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2534124E+01 (-0.2070434E+01)
number of electron 184.0000124 magnetization
augmentation part 4.5441059 magnetization
Broyden mixing:
rms(total) = 0.25318E+01 rms(broyden)= 0.25283E+01
rms(prec ) = 0.27550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
1.6015 1.6015 0.9347 0.9347 0.6921 0.3263 0.3263 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20313.88666972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.63009764
PAW double counting = 610668.58267903 -610523.47310218
entropy T*S EENTRO = -0.00934561
eigenvalues EBANDS = -2206.23686891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.53094281 eV
energy without entropy = -251.52159720 energy(sigma->0) = -251.52782761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.4749546E+01 (-0.1716782E+01)
number of electron 184.0000107 magnetization
augmentation part 5.0265371 magnetization
Broyden mixing:
rms(total) = 0.88446E+00 rms(broyden)= 0.87951E+00
rms(prec ) = 0.97926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
1.6692 1.6692 0.9680 0.9680 0.5833 0.3989 0.3687 0.3687 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20308.53965703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.26266865
PAW double counting = 602151.06419571 -602005.90402555
entropy T*S EENTRO = 0.06443871
eigenvalues EBANDS = -2206.59128434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.78139691 eV
energy without entropy = -246.84583562 energy(sigma->0) = -246.80287648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.8246683E+00 (-0.2145830E+00)
number of electron 184.0000104 magnetization
augmentation part 5.1180301 magnetization
Broyden mixing:
rms(total) = 0.52440E+00 rms(broyden)= 0.52353E+00
rms(prec ) = 0.57558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
1.8889 1.8889 1.0076 1.0076 0.6384 0.6384 0.4779 0.3279 0.3279 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20313.54414327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.27929215
PAW double counting = 596508.43511855 -596363.24140747
entropy T*S EENTRO = -0.01225104
eigenvalues EBANDS = -2200.73560448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.95672861 eV
energy without entropy = -245.94447757 energy(sigma->0) = -245.95264493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1722063E+00 (-0.3076320E+00)
number of electron 184.0000105 magnetization
augmentation part 5.1162214 magnetization
Broyden mixing:
rms(total) = 0.48083E+00 rms(broyden)= 0.48044E+00
rms(prec ) = 0.50960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
2.0074 2.0074 1.0206 1.0206 0.7280 0.7280 0.5464 0.4686 0.3220 0.3220
0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20327.28550196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.65794407
PAW double counting = 589212.49825435 -589067.27727608
entropy T*S EENTRO = 0.02466465
eigenvalues EBANDS = -2187.26487431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.78452234 eV
energy without entropy = -245.80918699 energy(sigma->0) = -245.79274389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4552423E-01 (-0.2491261E+00)
number of electron 184.0000104 magnetization
augmentation part 5.1212131 magnetization
Broyden mixing:
rms(total) = 0.11257E+01 rms(broyden)= 0.11256E+01
rms(prec ) = 0.11487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
2.5492 1.2180 1.2180 1.0206 1.0206 0.6569 0.6569 0.4317 0.4317 0.3113
0.3113 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20336.37017981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.01718260
PAW double counting = 591993.03627735 -591847.78787630
entropy T*S EENTRO = -0.03882027
eigenvalues EBANDS = -2178.45784861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.73899811 eV
energy without entropy = -245.70017784 energy(sigma->0) = -245.72605802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3548576E-01 (-0.3736250E+00)
number of electron 184.0000110 magnetization
augmentation part 4.9770035 magnetization
Broyden mixing:
rms(total) = 0.61554E+00 rms(broyden)= 0.61371E+00
rms(prec ) = 0.66915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
2.4662 1.1590 1.1590 1.0340 1.0340 0.6948 0.6948 0.4475 0.4475 0.3160
0.3160 0.1794 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20348.10440253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.37714830
PAW double counting = 603010.76174072 -602865.54121526
entropy T*S EENTRO = -0.03669689
eigenvalues EBANDS = -2167.09332514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.77448387 eV
energy without entropy = -245.73778698 energy(sigma->0) = -245.76225157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1395241E+00 (-0.3369805E-01)
number of electron 184.0000106 magnetization
augmentation part 5.0831656 magnetization
Broyden mixing:
rms(total) = 0.28718E+00 rms(broyden)= 0.28598E+00
rms(prec ) = 0.30426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
2.4404 1.2907 1.2907 1.0470 1.0470 0.8506 0.6508 0.6508 0.4232 0.4232
0.3097 0.3097 0.1775 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20347.51601297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.33781953
PAW double counting = 602885.61717908 -602740.38271923
entropy T*S EENTRO = -0.02712196
eigenvalues EBANDS = -2167.52637114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.63495975 eV
energy without entropy = -245.60783780 energy(sigma->0) = -245.62591910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4185263E-01 (-0.5823263E-01)
number of electron 184.0000104 magnetization
augmentation part 5.1230914 magnetization
Broyden mixing:
rms(total) = 0.34291E+00 rms(broyden)= 0.34238E+00
rms(prec ) = 0.37322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
2.2628 2.2628 1.1948 1.1948 1.0101 1.0101 0.6978 0.6978 0.4501 0.4501
0.3284 0.3284 0.2558 0.2558 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20352.29658274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.33713270
PAW double counting = 601571.27898388 -601426.02104705
entropy T*S EENTRO = -0.05519648
eigenvalues EBANDS = -2162.78236962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.67681238 eV
energy without entropy = -245.62161591 energy(sigma->0) = -245.65841356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1102659E-01 (-0.5724968E-01)
number of electron 184.0000104 magnetization
augmentation part 5.1364057 magnetization
Broyden mixing:
rms(total) = 0.14971E+00 rms(broyden)= 0.14940E+00
rms(prec ) = 0.16816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
2.3732 1.9976 1.3229 1.3229 1.0100 1.0100 0.7105 0.7105 0.4933 0.4933
0.4302 0.3312 0.3312 0.2509 0.2509 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20358.50540555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.35203573
PAW double counting = 599925.49371968 -599780.22115660
entropy T*S EENTRO = -0.01526568
eigenvalues EBANDS = -2156.63198029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.66578579 eV
energy without entropy = -245.65052011 energy(sigma->0) = -245.66069723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9377288E-02 (-0.2554205E-02)
number of electron 184.0000104 magnetization
augmentation part 5.1216076 magnetization
Broyden mixing:
rms(total) = 0.90472E-01 rms(broyden)= 0.90440E-01
rms(prec ) = 0.96071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
2.6048 1.8149 1.8149 1.2231 1.0254 1.0254 0.7986 0.7986 0.5849 0.5849
0.4280 0.4280 0.3265 0.3265 0.1767 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20361.88806792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.39791957
PAW double counting = 601474.04203318 -601328.77258972
entropy T*S EENTRO = -0.03717585
eigenvalues EBANDS = -2153.26079471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.65640850 eV
energy without entropy = -245.61923266 energy(sigma->0) = -245.64401655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2056290E-01 (-0.1890792E-02)
number of electron 184.0000104 magnetization
augmentation part 5.1426827 magnetization
Broyden mixing:
rms(total) = 0.15267E+00 rms(broyden)= 0.15262E+00
rms(prec ) = 0.16413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
2.3596 2.3596 1.4682 1.4682 1.0193 1.0193 0.9522 0.9522 0.6666 0.6666
0.4726 0.4726 0.3748 0.3288 0.3288 0.1767 0.2492 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20366.37916088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.42640561
PAW double counting = 603286.39683085 -603141.12033287
entropy T*S EENTRO = -0.03286853
eigenvalues EBANDS = -2148.83011252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.67697140 eV
energy without entropy = -245.64410287 energy(sigma->0) = -245.66601522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5765018E-02 (-0.1631367E-02)
number of electron 184.0000104 magnetization
augmentation part 5.1217792 magnetization
Broyden mixing:
rms(total) = 0.16392E+00 rms(broyden)= 0.16388E+00
rms(prec ) = 0.16653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
2.8024 2.8024 1.4998 1.4998 1.0189 1.0189 0.8874 0.8874 0.7507 0.7507
0.5559 0.4907 0.4907 0.3809 0.3286 0.3286 0.1767 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20371.10454703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.47612715
PAW double counting = 604090.20337099 -603944.92740821
entropy T*S EENTRO = -0.03718687
eigenvalues EBANDS = -2144.14382936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.67120638 eV
energy without entropy = -245.63401952 energy(sigma->0) = -245.65881076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7978880E-02 (-0.9033458E-03)
number of electron 184.0000105 magnetization
augmentation part 5.1038314 magnetization
Broyden mixing:
rms(total) = 0.10561E+00 rms(broyden)= 0.10544E+00
rms(prec ) = 0.10655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
2.8472 2.8472 1.6823 1.6823 1.0208 1.0208 0.9592 0.9592 0.9916 0.7038
0.7038 0.5042 0.5042 0.4765 0.4005 0.3287 0.3287 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20375.64788238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.50144318
PAW double counting = 602310.58483055 -602165.30293242
entropy T*S EENTRO = -0.04629002
eigenvalues EBANDS = -2139.63062111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.67918526 eV
energy without entropy = -245.63289525 energy(sigma->0) = -245.66375526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8812738E-02 (-0.3736630E-03)
number of electron 184.0000105 magnetization
augmentation part 5.0929192 magnetization
Broyden mixing:
rms(total) = 0.72710E-01 rms(broyden)= 0.72532E-01
rms(prec ) = 0.78578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
3.4892 2.6255 1.7851 1.7851 1.0223 1.0223 1.0189 1.0189 1.0155 0.7659
0.7659 0.6477 0.5826 0.4885 0.4885 0.3861 0.3286 0.3286 0.1767 0.2489
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20378.35520537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.51156830
PAW double counting = 600169.31032608 -600024.02414124
entropy T*S EENTRO = -0.05221254
eigenvalues EBANDS = -2136.94060017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.68799800 eV
energy without entropy = -245.63578546 energy(sigma->0) = -245.67059382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5926098E-02 (-0.8804491E-03)
number of electron 184.0000105 magnetization
augmentation part 5.1016108 magnetization
Broyden mixing:
rms(total) = 0.11885E+00 rms(broyden)= 0.11883E+00
rms(prec ) = 0.12124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
4.2838 2.5673 1.5561 1.5561 1.3263 1.3263 1.0228 1.0228 0.9713 0.9713
0.7397 0.7397 0.7087 0.4861 0.4861 0.4891 0.3868 0.3287 0.3287 0.1767
0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20381.77363479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.53069558
PAW double counting = 599551.94973730 -599406.65780319
entropy T*S EENTRO = -0.05631140
eigenvalues EBANDS = -2133.54887453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.69392410 eV
energy without entropy = -245.63761270 energy(sigma->0) = -245.67515363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4631478E-02 (-0.1611861E-03)
number of electron 184.0000105 magnetization
augmentation part 5.0957475 magnetization
Broyden mixing:
rms(total) = 0.77042E-01 rms(broyden)= 0.77036E-01
rms(prec ) = 0.79478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
4.9187 2.6130 2.2441 1.6398 1.6398 1.2234 1.0227 1.0227 0.9863 0.9863
0.7328 0.7328 0.7513 0.6593 0.5476 0.4893 0.4893 0.3859 0.3286 0.3286
0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20384.26002112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55226331
PAW double counting = 600455.06089833 -600309.76811278
entropy T*S EENTRO = -0.05611813
eigenvalues EBANDS = -2131.08973212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.69855558 eV
energy without entropy = -245.64243745 energy(sigma->0) = -245.67984953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3623736E-02 (-0.4811007E-03)
number of electron 184.0000105 magnetization
augmentation part 5.1102180 magnetization
Broyden mixing:
rms(total) = 0.50160E-01 rms(broyden)= 0.49978E-01
rms(prec ) = 0.53986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
5.6502 2.9447 2.2721 1.6753 1.6753 1.0233 1.0233 1.0798 1.0798 1.1119
0.8997 0.8997 0.7097 0.7097 0.5463 0.5463 0.4878 0.4878 0.3851 0.3286
0.3286 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20385.54509852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55365519
PAW double counting = 601222.86377201 -601077.56794903
entropy T*S EENTRO = -0.04979168
eigenvalues EBANDS = -2129.81903420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70217931 eV
energy without entropy = -245.65238763 energy(sigma->0) = -245.68558208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2231762E-02 (-0.1553929E-03)
number of electron 184.0000105 magnetization
augmentation part 5.1114677 magnetization
Broyden mixing:
rms(total) = 0.26743E-01 rms(broyden)= 0.26699E-01
rms(prec ) = 0.28487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
6.0513 3.0227 2.3635 1.5587 1.5587 1.3325 1.3325 1.0229 1.0229 0.9526
0.9526 1.0137 0.7221 0.7221 0.5967 0.5625 0.5625 0.4870 0.4870 0.3853
0.3286 0.3286 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20386.34168762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55516823
PAW double counting = 601496.34268006 -601351.04719995
entropy T*S EENTRO = -0.04431471
eigenvalues EBANDS = -2129.03132402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70441107 eV
energy without entropy = -245.66009637 energy(sigma->0) = -245.68963951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8366075E-03 (-0.8444991E-04)
number of electron 184.0000105 magnetization
augmentation part 5.1046202 magnetization
Broyden mixing:
rms(total) = 0.88751E-02 rms(broyden)= 0.87108E-02
rms(prec ) = 0.91408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
6.7897 2.5738 2.5738 1.6382 1.6382 1.4788 1.2955 1.2955 1.0224 1.0224
0.9901 0.9901 0.8103 0.7099 0.7099 0.5940 0.5940 0.5269 0.4865 0.4865
0.3854 0.3286 0.3286 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20386.75407288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55966571
PAW double counting = 601425.13820138 -601279.84361420
entropy T*S EENTRO = -0.04840100
eigenvalues EBANDS = -2128.61929364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70524768 eV
energy without entropy = -245.65684669 energy(sigma->0) = -245.68911402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1274811E-02 (-0.7123813E-05)
number of electron 184.0000105 magnetization
augmentation part 5.1055165 magnetization
Broyden mixing:
rms(total) = 0.26865E-02 rms(broyden)= 0.26812E-02
rms(prec ) = 0.30561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
7.1863 3.3344 2.5146 1.9175 1.5570 1.5570 1.0231 1.0231 1.2295 1.1531
1.1531 0.9297 0.9297 0.8076 0.7040 0.7040 0.5902 0.5902 0.4868 0.4868
0.5200 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.02410797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55857145
PAW double counting = 601335.10870822 -601189.81391087
entropy T*S EENTRO = -0.04821502
eigenvalues EBANDS = -2128.34983523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70652249 eV
energy without entropy = -245.65830747 energy(sigma->0) = -245.69045082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1296970E-02 (-0.2174490E-04)
number of electron 184.0000105 magnetization
augmentation part 5.1087168 magnetization
Broyden mixing:
rms(total) = 0.15242E-01 rms(broyden)= 0.15215E-01
rms(prec ) = 0.16138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
7.4771 3.4841 2.4409 1.7201 1.5384 1.5384 1.3657 1.3657 1.0226 1.0226
0.9676 0.9676 1.1034 0.9905 0.6898 0.6898 0.6463 0.6463 0.5511 0.5511
0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.19150341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55593613
PAW double counting = 601478.76935917 -601333.47459735
entropy T*S EENTRO = -0.04585632
eigenvalues EBANDS = -2128.18342463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70781946 eV
energy without entropy = -245.66196315 energy(sigma->0) = -245.69253402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2051687E-03 (-0.6992872E-05)
number of electron 184.0000105 magnetization
augmentation part 5.1069140 magnetization
Broyden mixing:
rms(total) = 0.13950E-01 rms(broyden)= 0.13946E-01
rms(prec ) = 0.14363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
7.6784 3.5651 2.5455 2.0706 1.6537 1.6537 1.4529 1.4529 1.0228 1.0228
1.1409 1.0097 1.0097 0.7696 0.7696 0.7213 0.7213 0.7036 0.7036 0.5585
0.5585 0.4869 0.4869 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.26967404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55632689
PAW double counting = 601471.86109278 -601326.56643432
entropy T*S EENTRO = -0.04675796
eigenvalues EBANDS = -2128.10484492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70802463 eV
energy without entropy = -245.66126667 energy(sigma->0) = -245.69243865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3710052E-03 (-0.6235034E-05)
number of electron 184.0000105 magnetization
augmentation part 5.1052592 magnetization
Broyden mixing:
rms(total) = 0.44847E-02 rms(broyden)= 0.44509E-02
rms(prec ) = 0.45792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
8.1068 4.0340 2.5110 2.5110 1.7109 1.7109 1.4392 1.4392 1.0233 1.0233
1.1466 1.0425 1.0425 0.8752 0.8752 0.8097 0.8097 0.7132 0.7132 0.6384
0.5620 0.5577 0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.30455471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55579557
PAW double counting = 601350.08877734 -601204.79407618
entropy T*S EENTRO = -0.04830476
eigenvalues EBANDS = -2128.06829983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70839564 eV
energy without entropy = -245.66009088 energy(sigma->0) = -245.69229405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2653504E-03 (-0.1469598E-05)
number of electron 184.0000105 magnetization
augmentation part 5.1054887 magnetization
Broyden mixing:
rms(total) = 0.17498E-02 rms(broyden)= 0.17481E-02
rms(prec ) = 0.18372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
8.2528 4.4583 2.6204 2.6204 1.7102 1.7102 1.6058 1.3724 1.3724 1.0232
1.0232 1.0306 1.0306 0.8687 0.8687 0.9552 0.9552 0.7130 0.7130 0.7256
0.6764 0.5592 0.5592 0.4868 0.4868 0.3286 0.3286 0.3853 0.1767 0.2489
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.30642823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55435420
PAW double counting = 601290.71984201 -601145.42503346
entropy T*S EENTRO = -0.04836607
eigenvalues EBANDS = -2128.06529637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70866099 eV
energy without entropy = -245.66029492 energy(sigma->0) = -245.69253897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1427664E-03 (-0.1569943E-05)
number of electron 184.0000105 magnetization
augmentation part 5.1062277 magnetization
Broyden mixing:
rms(total) = 0.30291E-02 rms(broyden)= 0.30221E-02
rms(prec ) = 0.31614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
8.5154 5.2617 3.0626 2.5743 1.6935 1.6935 1.5330 1.5330 1.3613 1.3613
1.0234 1.0234 1.0344 1.0344 0.8862 0.8862 0.8867 0.8867 0.7120 0.7120
0.7517 0.6806 0.5577 0.5577 0.4868 0.4868 0.3853 0.3286 0.3286 0.1767
0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.28839473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55318282
PAW double counting = 601290.73710354 -601145.44228206
entropy T*S EENTRO = -0.04807370
eigenvalues EBANDS = -2128.08260656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70880375 eV
energy without entropy = -245.66073006 energy(sigma->0) = -245.69277919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8791359E-04 (-0.6249744E-06)
number of electron 184.0000105 magnetization
augmentation part 5.1059601 magnetization
Broyden mixing:
rms(total) = 0.20863E-02 rms(broyden)= 0.20858E-02
rms(prec ) = 0.21158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
8.6552 5.8012 2.9442 2.5721 2.1776 1.7145 1.7145 1.4425 1.3209 1.3209
1.0233 1.0233 1.1873 1.0461 1.0461 0.8796 0.8796 0.8728 0.8728 0.7121
0.7121 0.7277 0.6812 0.5578 0.5578 0.4868 0.4868 0.3853 0.3286 0.3286
0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.28429604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55288410
PAW double counting = 601297.84629974 -601152.55157067
entropy T*S EENTRO = -0.04816910
eigenvalues EBANDS = -2128.08630664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70889167 eV
energy without entropy = -245.66072257 energy(sigma->0) = -245.69283530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3358664E-04 (-0.3702294E-06)
number of electron 184.0000105 magnetization
augmentation part 5.1056418 magnetization
Broyden mixing:
rms(total) = 0.75369E-03 rms(broyden)= 0.74730E-03
rms(prec ) = 0.80505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
8.7109 6.1531 2.9063 2.9063 2.0085 1.8992 1.6860 1.6860 1.3427 1.3427
1.0233 1.0233 1.2225 1.0391 1.0391 0.8829 0.8829 0.9080 0.9080 0.8497
0.7117 0.7117 0.7291 0.6823 0.5579 0.5579 0.4868 0.4868 0.3853 0.3286
0.3286 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.28692778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55304820
PAW double counting = 601329.20285692 -601183.90822731
entropy T*S EENTRO = -0.04827324
eigenvalues EBANDS = -2128.08366897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70892525 eV
energy without entropy = -245.66065201 energy(sigma->0) = -245.69283417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1849397E-04 (-0.1468512E-06)
number of electron 184.0000105 magnetization
augmentation part 5.1058374 magnetization
Broyden mixing:
rms(total) = 0.10148E-02 rms(broyden)= 0.10140E-02
rms(prec ) = 0.10337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
8.7168 6.5379 3.4758 2.6657 2.0338 2.0338 1.7160 1.7160 1.3323 1.3323
1.2895 1.2895 1.0233 1.0233 1.0385 1.0385 0.8863 0.8863 0.8785 0.8785
0.8036 0.7117 0.7117 0.7314 0.6813 0.5579 0.5579 0.4868 0.4868 0.3853
0.3286 0.3286 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.28328944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55290210
PAW double counting = 601343.16556691 -601197.87092392
entropy T*S EENTRO = -0.04811256
eigenvalues EBANDS = -2128.08735377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70894375 eV
energy without entropy = -245.66083119 energy(sigma->0) = -245.69290623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1393841E-04 (-0.7242611E-07)
number of electron 184.0000105 magnetization
augmentation part 5.1057708 magnetization
Broyden mixing:
rms(total) = 0.55820E-03 rms(broyden)= 0.55796E-03
rms(prec ) = 0.57028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
8.8329 6.8379 3.9722 2.5579 2.5579 2.0192 1.7108 1.7108 1.4287 1.4287
1.3207 1.3207 1.0233 1.0233 1.0377 1.0377 0.8841 0.8841 0.8619 0.8619
0.8779 0.7116 0.7116 0.7370 0.7370 0.6670 0.5580 0.5580 0.4868 0.4868
0.3286 0.3286 0.3853 0.1767 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.28369870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55285172
PAW double counting = 601332.29419813 -601186.99953615
entropy T*S EENTRO = -0.04818747
eigenvalues EBANDS = -2128.08685216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70895769 eV
energy without entropy = -245.66077022 energy(sigma->0) = -245.69289520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8409610E-05 (-0.5928247E-07)
number of electron 184.0000105 magnetization
augmentation part 5.1057708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.62056134
-Hartree energ DENC = -20387.28513137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.55291388
PAW double counting = 601327.79016049 -601182.49550441
entropy T*S EENTRO = -0.04830622
eigenvalues EBANDS = -2128.08536541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.70896610 eV
energy without entropy = -245.66065988 energy(sigma->0) = -245.69286402
--------------------------------------------------------------------------------------------------------
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 -57.8157 2 -57.2703 3 -57.9649 4 -59.6623 5 -60.0653
6 -58.7623 7 -92.7843 8 -93.7430 9 -93.8237 10-100.7415
11 -92.8510 12 -94.8742 13 -94.4668 14 -94.8935 15 -92.6792
16 -93.7891 17 -78.9093 18 -78.7564 19 -80.3857 20 -80.1486
21 -78.3932 22 -82.2154 23 -82.1377 24 -80.5367 25 -72.0719
26 -72.9469 27 -74.5762 28 -73.3420 29 -73.2266 30 -72.9841
31 -41.6980 32 -41.5449 33 -42.1170 34 -41.3532 35 -41.1661
36 -41.5815 37 -41.5369 38 -41.5375 39 -41.4418 40 -45.0546
41 -45.3480 42 -39.8724 43 -40.2605 44 -40.3986 45 -43.3284
46 -38.9121 47 -40.0756 48 -43.7366 49 -43.9521 50 -42.0639
51 -39.0255 52 -41.1721 53 -42.3960 54 -41.1350 55-117.0814
56 -41.4190 57 -40.3176 58 -43.1565 59 -42.7909 60 -43.0384
61 -45.5686 62 -43.4612 63 -40.6216 64 -41.5881 65 -38.6764
66 -38.7085 67 -41.5259 68 -39.8891 69 -43.9666 70 -43.6677
71 -43.2075 72 -43.3485
E-fermi : -4.3604 XC(G=0): -1.0770 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8180 2.00000
2 -26.4391 2.00000
3 -25.0241 2.00000
4 -24.5067 2.00000
5 -23.7199 2.00000
6 -22.9468 2.00000
7 -22.3167 2.00000
8 -22.0843 2.00000
9 -21.4053 2.00000
10 -21.1942 2.00000
11 -20.9883 2.00000
12 -19.8150 2.00000
13 -19.6119 2.00000
14 -18.7703 2.00000
15 -18.6037 2.00000
16 -17.1142 2.00000
17 -16.6196 2.00000
18 -16.3368 2.00000
19 -16.2804 2.00000
20 -15.6735 2.00000
21 -14.4248 2.00000
22 -14.1830 2.00000
23 -14.0351 2.00000
24 -13.7366 2.00000
25 -13.6180 2.00000
26 -13.1574 2.00000
27 -13.0330 2.00000
28 -12.6591 2.00000
29 -12.3796 2.00000
30 -12.3133 2.00000
31 -12.2740 2.00000
32 -12.1969 2.00000
33 -11.9865 2.00000
34 -11.7985 2.00000
35 -11.6987 2.00000
36 -11.6425 2.00000
37 -11.4951 2.00000
38 -11.0254 2.00000
39 -10.8868 2.00000
40 -10.8617 2.00000
41 -10.8220 2.00000
42 -10.6426 2.00000
43 -10.4140 2.00000
44 -10.1465 2.00000
45 -10.0191 2.00000
46 -9.9420 2.00000
47 -9.7917 2.00000
48 -9.7354 2.00000
49 -9.5881 2.00000
50 -9.3480 2.00000
51 -9.3431 2.00000
52 -9.2886 2.00000
53 -9.2288 2.00000
54 -9.1222 2.00000
55 -8.9698 2.00000
56 -8.8806 2.00000
57 -8.7662 2.00000
58 -8.5476 2.00000
59 -8.3394 2.00000
60 -8.1689 2.00000
61 -8.0814 2.00000
62 -8.0226 2.00000
63 -7.9273 2.00000
64 -7.6825 2.00000
65 -7.6349 2.00000
66 -7.5332 2.00000
67 -7.4935 2.00000
68 -7.4386 2.00000
69 -7.3810 2.00000
70 -7.2252 2.00000
71 -7.2086 2.00000
72 -7.1086 2.00000
73 -7.0004 2.00000
74 -6.9791 2.00000
75 -6.7924 2.00000
76 -6.7057 2.00000
77 -6.5393 2.00000
78 -6.5190 2.00000
79 -6.4342 2.00000
80 -6.3099 2.00000
81 -6.2219 2.00000
82 -6.1664 2.00000
83 -5.9796 2.00000
84 -5.9298 2.00000
85 -5.8165 2.00000
86 -5.6881 2.00000
87 -5.6218 2.00000
88 -5.3320 2.00000
89 -4.9238 2.00050
90 -4.6666 2.05249
91 -4.5128 1.95917
92 -4.3938 1.27835
93 -4.3348 0.78552
94 -4.1611 -0.04953
95 -3.9941 -0.02651
96 -3.3802 -0.00000
97 -2.7354 -0.00000
98 -2.4653 -0.00000
99 -2.0626 -0.00000
100 -1.9643 -0.00000
101 -1.3826 -0.00000
102 -1.3596 -0.00000
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--------------------------------------------------------------------------------------------------------
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
10.191 13.552 0.001 0.002 -0.003 -0.003 -0.008 0.008
13.552 18.021 0.001 0.003 -0.004 -0.004 -0.010 0.011
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0.002 0.003 0.001 -4.327 0.001 -0.002 8.469 -0.002
-0.003 -0.004 -0.002 0.001 -4.324 0.003 -0.002 8.463
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0.008 0.011 0.003 -0.002 8.463 -0.007 0.003 -18.702
total augmentation occupancy for first ion, spin component: 1
6.966 -2.909 0.063 0.177 -0.083 0.009 0.026 -0.015
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0.063 -0.057 1.564 0.005 -0.011 0.134 -0.002 0.003
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------------------------ 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 4656.00935 4006.42237 5513.17632 272.94235 -406.88218 1314.68914
Hartree 6553.31265 6028.64445 7805.29189 349.53162 -403.59716 1210.48529
E(xc) -709.73556 -712.26706 -711.73847 1.23527 -1.62353 0.76792
Local -13175.31841-11940.19131-15315.99024 -661.99002 834.81406 -2523.92076
n-local -17.41027 14.90796 -15.23224 -22.42778 24.38627 -4.60532
augment -6.55593 -6.29359 -4.54020 1.01680 -0.50143 0.70212
Kinetic 2672.40348 2704.44333 2725.67904 10.96210 5.51321 -15.17990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.5319516 108.4288950 9.4088385 -48.7296614 52.1092433 -17.0615088
in kB -2.5869737 19.3024797 1.6749586 -8.6748399 9.2764720 -3.0372847
external PRESSURE = 6.1301549 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.105E+02 0.704E+02 0.718E+02 -.711E-13 -.441E-12 -.853E-13 -.106E+02 -.704E+02 -.718E+02 0.393E-01 -.150E-01 -.315E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17171 10.57360 4.71969 -1.142400 0.514427 0.081891
7.66538 8.00342 3.81800 0.467183 0.277095 0.160238
3.75558 9.16079 3.19545 0.681085 -0.403898 -0.003154
18.20123 12.75996 7.53177 2.792089 -2.268821 0.799914
14.80396 11.61711 5.50726 3.355975 0.716345 2.672082
18.13399 15.53873 7.65363 -2.108889 2.406929 2.069902
7.74521 9.81602 4.03487 2.265725 1.864055 -0.133596
4.76892 10.75145 3.44833 -1.088198 0.281993 -0.461492
10.77599 10.79455 5.30154 -0.923994 -1.713961 -1.256111
14.16718 9.55351 6.52036 120.542231 -374.557617 -111.607646
11.03112 8.58703 7.21096 1.101849 -1.941899 -5.145588
17.40764 11.27885 6.15339 1.960590 2.171622 -3.716528
19.13378 14.45224 6.89377 4.594760 -5.419330 1.499242
19.18702 8.31147 6.79105 1.157531 2.651554 -1.942224
17.66760 6.35842 5.82241 -10.024586 -6.063997 -12.702310
17.22817 7.45047 8.61912 0.170801 -4.286837 -0.655994
8.23834 10.85664 2.76688 -3.490745 -1.035010 -1.285814
9.08649 9.86251 5.01396 2.836910 1.788244 1.220631
5.47306 11.11159 1.94517 0.867575 -1.038795 1.596166
3.69978 12.05061 3.68175 3.571206 -0.092682 -1.366619
19.14784 11.27513 4.09589 -0.874414 3.852570 2.970209
18.12290 9.84376 7.09581 1.576591 -2.235923 -1.045958
19.19946 14.20724 5.30715 0.620183 1.752443 -3.312825
20.83318 14.58954 7.27936 -0.588704 4.857971 1.479359
12.01983 9.79847 6.26710 -0.684963 0.234627 -0.903414
10.06706 9.36647 8.28077 -0.318746 -0.491065 0.575173
17.23109 10.93737 7.72924 -3.057155 -0.721521 4.432782
17.94493 7.22130 6.92297 3.753022 9.396132 13.766708
18.28449 7.72736 9.89331 0.652696 -2.158525 -0.253047
18.51421 5.13971 5.22858 5.064180 -3.514268 -1.155689
5.73348 9.96884 5.54790 0.206787 0.162577 -0.191064
6.29657 11.62355 5.10902 0.249972 -0.690511 -0.225799
7.33568 10.92329 2.16586 2.612207 0.239110 1.443517
7.55157 7.60430 4.82139 -0.077546 -0.332769 0.398496
8.63368 7.68149 3.43504 0.194682 -0.148470 -0.132225
6.88823 7.65365 3.19884 -1.171984 -0.724056 -0.948365
2.96487 9.23463 2.40969 0.440546 0.082253 0.411965
3.31743 8.71785 4.12419 0.239093 0.264189 -0.470239
4.55323 8.45177 2.81831 -0.785483 0.214469 0.240532
4.99007 11.66174 1.35127 -0.802087 0.894346 -0.897934
2.87862 11.98093 4.08533 -2.647693 -0.462151 1.387950
11.22937 11.23995 3.81598 -0.137361 -0.524897 1.370576
10.39985 12.04491 6.02234 -0.009440 -0.161249 0.125757
14.08893 6.90967 7.06679 0.292097 1.521863 -0.330885
14.15684 11.33763 4.67577 -1.953679 -0.069620 -3.350034
10.13480 7.75715 6.07775 0.913407 0.751264 1.683745
12.22923 7.76888 7.54411 -0.251126 -0.371130 0.895655
9.08354 9.52628 8.03134 0.643105 0.622410 1.027379
10.76032 9.76269 8.91384 -1.526103 1.116758 0.847176
16.48050 11.93902 5.11764 -1.760236 -0.257860 -0.546347
19.22654 10.82137 9.98858 -0.035218 0.029241 -0.079187
18.67203 12.59148 8.72431 -1.274742 -0.153577 -2.876763
18.83554 11.32292 6.86750 2.085537 3.178957 0.412633
19.33521 12.80026 4.60085 -0.567777 -3.533861 -1.147422
14.05321 9.89795 6.61866 -122.910458 375.168345 112.261867
13.32742 12.01841 4.00533 0.494950 -0.566239 0.799857
15.37879 13.84534 6.24809 -0.266191 -1.100646 -0.207684
18.18714 16.48162 7.16372 -0.514320 1.352901 -0.176821
18.18010 15.57621 8.75517 0.005803 0.086555 -0.360548
17.29242 14.92565 7.34565 -1.595089 0.566364 0.110265
19.69207 15.01028 4.88830 -0.816535 -1.896864 0.280500
21.02028 15.71426 7.69085 -0.828349 -5.006908 -1.612813
19.77504 8.43977 5.30915 -0.920941 0.052223 1.266340
20.42364 8.19958 7.57071 -0.063900 0.157391 0.770801
16.21426 5.79875 6.21073 0.992501 -0.012276 -0.228593
17.17927 7.24234 4.48902 0.923530 -0.869235 1.265422
16.18029 8.34029 8.47315 -1.442224 1.554978 0.017430
16.78197 5.96444 8.80276 0.053275 1.054717 -0.038207
18.56430 8.63934 10.08763 0.881528 2.435730 0.727043
19.05438 7.04099 10.05722 -0.800919 0.690855 -0.019769
19.34672 5.38918 4.60242 -1.373273 -0.562946 0.826718
18.89575 4.50206 5.98540 -0.425733 0.425910 -1.107212
-----------------------------------------------------------------------------------
total drift: -0.017335 -0.023235 -0.030330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -245.7089660961 eV
energy without entropy= -245.6606598761 energy(sigma->0) = -245.69286402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.463 0.013 2.146
2 0.679 1.547 0.019 2.245
3 0.667 1.468 0.016 2.151
4 0.712 1.143 0.008 1.863
5 0.822 1.014 0.008 1.844
6 0.686 1.604 0.019 2.309
7 0.672 0.947 0.318 1.937
8 0.667 0.910 0.286 1.864
9 0.676 0.803 0.151 1.629
10 1.124 1.015 0.106 2.246
11 0.689 0.973 0.240 1.902
12 0.731 0.838 0.264 1.833
13 0.699 0.990 0.350 2.039
14 0.698 0.909 0.213 1.820
15 0.725 1.184 0.443 2.352
16 0.695 0.987 0.227 1.909
17 1.261 2.853 0.009 4.123
18 1.242 2.876 0.004 4.122
19 1.239 2.965 0.010 4.214
20 1.239 2.973 0.011 4.223
21 1.309 2.573 0.001 3.884
22 1.267 2.819 0.012 4.098
23 1.252 2.930 0.010 4.193
24 1.269 2.783 0.007 4.059
25 1.002 1.994 0.005 3.001
26 0.952 2.279 0.013 3.244
27 1.119 1.828 0.021 2.969
28 1.012 2.348 0.010 3.370
29 0.972 2.253 0.015 3.240
30 0.988 2.214 0.015 3.216
31 0.157 0.002 0.000 0.160
32 0.154 0.002 0.000 0.156
33 0.126 0.004 0.000 0.130
34 0.164 0.002 0.000 0.166
35 0.163 0.002 0.000 0.165
36 0.173 0.003 0.000 0.175
37 0.158 0.002 0.000 0.160
38 0.158 0.002 0.000 0.160
39 0.156 0.002 0.000 0.158
40 0.162 0.007 0.001 0.169
41 0.171 0.008 0.001 0.179
42 0.135 0.000 0.000 0.135
43 0.149 0.001 0.000 0.150
44 0.098 0.000 0.000 0.098
45 0.154 0.003 0.000 0.157
46 0.134 0.000 0.000 0.135
47 0.149 0.001 0.000 0.150
48 0.150 0.004 0.000 0.155
49 0.156 0.004 0.000 0.161
50 0.129 0.001 0.000 0.130
51 0.109 0.000 0.000 0.109
52 0.125 0.001 0.000 0.126
53 0.122 0.001 0.000 0.124
54 0.085 0.001 0.000 0.086
55 0.468 0.005 0.000 0.474
56 0.104 0.000 0.000 0.104
57 0.099 0.000 0.000 0.099
58 0.167 0.003 0.000 0.169
59 0.156 0.002 0.000 0.158
60 0.161 0.003 0.000 0.164
61 0.137 0.004 0.000 0.142
62 0.110 0.002 0.000 0.112
63 0.136 0.001 0.000 0.137
64 0.151 0.001 0.000 0.152
65 0.143 0.000 0.000 0.143
66 0.136 0.000 0.000 0.137
67 0.163 0.001 0.000 0.164
68 0.144 0.001 0.000 0.145
69 0.170 0.005 0.000 0.176
70 0.153 0.004 0.000 0.157
71 0.148 0.003 0.000 0.151
72 0.151 0.003 0.000 0.155
--------------------------------------------------
tot 34.07 53.57 2.83 90.47
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 763.843
User time (sec): 679.225
System time (sec): 84.618
Elapsed time (sec): 764.326
Maximum memory used (kb): 1329212.
Average memory used (kb): N/A
Minor page faults: 453747
Major page faults: 0
Voluntary context switches: 13485