iterations/neb0_image03_iter45_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:36:39
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.451- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.74 28 1.76
17 0.274 0.523 0.174- 33 0.98 7 1.65
18 0.302 0.511 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.609 0.583 0.342- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.658- 70 1.00 69 1.01 16 1.74
30 0.613 0.257 0.338- 71 1.02 72 1.02 15 1.72
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 1.01
70 0.635 0.356 0.672- 29 1.00
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.379- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207958150 0.528246900 0.313996940
0.259608250 0.397800010 0.265887140
0.129525140 0.457075870 0.215351540
0.652900770 0.638098180 0.498301420
0.557071720 0.580097600 0.502753330
0.602530100 0.774917000 0.498159020
0.261693080 0.490893350 0.272416990
0.161319630 0.536556190 0.233040340
0.353314220 0.540750010 0.349014410
0.441788200 0.475296520 0.347478540
0.367602180 0.423179270 0.473056110
0.613525990 0.574244950 0.451366330
0.650297680 0.724557710 0.453342530
0.643294470 0.421411820 0.447547940
0.578375090 0.319784980 0.376833510
0.572790520 0.365353110 0.570910500
0.273901350 0.522536140 0.173534150
0.301964260 0.511498650 0.342595800
0.185755130 0.562620520 0.138837250
0.126143120 0.597534890 0.261168530
0.609488110 0.582615680 0.341715690
0.633505080 0.499573660 0.474980170
0.646889090 0.713195720 0.342815900
0.697704370 0.766276820 0.469324100
0.387904640 0.477636060 0.390425050
0.338209320 0.460704030 0.558465250
0.462571080 0.555741760 0.351873210
0.597934080 0.369090440 0.465292260
0.608791590 0.384596750 0.658271790
0.612723370 0.257141460 0.338340290
0.196283160 0.499715520 0.372445930
0.215929840 0.579140510 0.337742890
0.248894690 0.544442380 0.143321550
0.254380920 0.374434870 0.331365430
0.291270920 0.378577980 0.239168890
0.232845700 0.381066680 0.220971690
0.103059960 0.463618110 0.165233440
0.113855020 0.439628190 0.277590010
0.151764540 0.417001190 0.191886740
0.167015000 0.585751390 0.096107960
0.097598170 0.585056550 0.286438670
0.369765470 0.560842620 0.259581190
0.352040510 0.599279340 0.410006020
0.466325660 0.423822130 0.400745450
0.444091780 0.457259110 0.251364420
0.336229660 0.374143150 0.432436420
0.407124090 0.388859190 0.511861010
0.306686930 0.477390040 0.547038480
0.354104670 0.491769200 0.602086190
0.487155170 0.569720970 0.308901060
0.467697810 0.578107560 0.411805670
0.648521650 0.639268700 0.571318190
0.687025140 0.619816890 0.485816880
0.622688220 0.624177320 0.318887480
0.556645740 0.571082960 0.575100010
0.536320120 0.541628240 0.470888580
0.541819590 0.629219550 0.489852210
0.601626860 0.825345720 0.468684060
0.604522070 0.780539330 0.571175550
0.570376610 0.750862240 0.483265820
0.653906200 0.751017450 0.304582120
0.697939050 0.801119630 0.513953580
0.654632170 0.416306290 0.350456400
0.682556420 0.401035380 0.502239040
0.536421610 0.288379720 0.409637820
0.570004430 0.362899010 0.297285340
0.535592300 0.414531240 0.578903530
0.556242190 0.295553520 0.583673420
0.614645840 0.432979230 0.673223350
0.635276650 0.355722180 0.671956530
0.637409230 0.268263320 0.294278970
0.622306390 0.218902120 0.379434020
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)
0.20795815 0.52824690 0.31399694
0.25960825 0.39780001 0.26588714
0.12952514 0.45707587 0.21535154
0.65290077 0.63809818 0.49830142
0.55707172 0.58009760 0.50275333
0.60253010 0.77491700 0.49815902
0.26169308 0.49089335 0.27241699
0.16131963 0.53655619 0.23304034
0.35331422 0.54075001 0.34901441
0.44178820 0.47529652 0.34747854
0.36760218 0.42317927 0.47305611
0.61352599 0.57424495 0.45136633
0.65029768 0.72455771 0.45334253
0.64329447 0.42141182 0.44754794
0.57837509 0.31978498 0.37683351
0.57279052 0.36535311 0.57091050
0.27390135 0.52253614 0.17353415
0.30196426 0.51149865 0.34259580
0.18575513 0.56262052 0.13883725
0.12614312 0.59753489 0.26116853
0.60948811 0.58261568 0.34171569
0.63350508 0.49957366 0.47498017
0.64688909 0.71319572 0.34281590
0.69770437 0.76627682 0.46932410
0.38790464 0.47763606 0.39042505
0.33820932 0.46070403 0.55846525
0.46257108 0.55574176 0.35187321
0.59793408 0.36909044 0.46529226
0.60879159 0.38459675 0.65827179
0.61272337 0.25714146 0.33834029
0.19628316 0.49971552 0.37244593
0.21592984 0.57914051 0.33774289
0.24889469 0.54444238 0.14332155
0.25438092 0.37443487 0.33136543
0.29127092 0.37857798 0.23916889
0.23284570 0.38106668 0.22097169
0.10305996 0.46361811 0.16523344
0.11385502 0.43962819 0.27759001
0.15176454 0.41700119 0.19188674
0.16701500 0.58575139 0.09610796
0.09759817 0.58505655 0.28643867
0.36976547 0.56084262 0.25958119
0.35204051 0.59927934 0.41000602
0.46632566 0.42382213 0.40074545
0.44409178 0.45725911 0.25136442
0.33622966 0.37414315 0.43243642
0.40712409 0.38885919 0.51186101
0.30668693 0.47739004 0.54703848
0.35410467 0.49176920 0.60208619
0.48715517 0.56972097 0.30890106
0.46769781 0.57810756 0.41180567
0.64852165 0.63926870 0.57131819
0.68702514 0.61981689 0.48581688
0.62268822 0.62417732 0.31888748
0.55664574 0.57108296 0.57510001
0.53632012 0.54162824 0.47088858
0.54181959 0.62921955 0.48985221
0.60162686 0.82534572 0.46868406
0.60452207 0.78053933 0.57117555
0.57037661 0.75086224 0.48326582
0.65390620 0.75101745 0.30458212
0.69793905 0.80111963 0.51395358
0.65463217 0.41630629 0.35045640
0.68255642 0.40103538 0.50223904
0.53642161 0.28837972 0.40963782
0.57000443 0.36289901 0.29728534
0.53559230 0.41453124 0.57890353
0.55624219 0.29555352 0.58367342
0.61464584 0.43297923 0.67322335
0.63527665 0.35572218 0.67195653
0.63740923 0.26826332 0.29427897
0.62230639 0.21890212 0.37943402
position of ions in cartesian coordinates (Angst):
6.23874450 10.56493800 4.70995410
7.78824750 7.95600020 3.98830710
3.88575420 9.14151740 3.23027310
19.58702310 12.76196360 7.47452130
16.71215160 11.60195200 7.54129995
18.07590300 15.49834000 7.47238530
7.85079240 9.81786700 4.08625485
4.83958890 10.73112380 3.49560510
10.59942660 10.81500020 5.23521615
13.25364600 9.50593040 5.21217810
11.02806540 8.46358540 7.09584165
18.40577970 11.48489900 6.77049495
19.50893040 14.49115420 6.80013795
19.29883410 8.42823640 6.71321910
17.35125270 6.39569960 5.65250265
17.18371560 7.30706220 8.56365750
8.21704050 10.45072280 2.60301225
9.05892780 10.22997300 5.13893700
5.57265390 11.25241040 2.08255875
3.78429360 11.95069780 3.91752795
18.28464330 11.65231360 5.12573535
19.00515240 9.99147320 7.12470255
19.40667270 14.26391440 5.14223850
20.93113110 15.32553640 7.03986150
11.63713920 9.55272120 5.85637575
10.14627960 9.21408060 8.37697875
13.87713240 11.11483520 5.27809815
17.93802240 7.38180880 6.97938390
18.26374770 7.69193500 9.87407685
18.38170110 5.14282920 5.07510435
5.88849480 9.99431040 5.58668895
6.47789520 11.58281020 5.06614335
7.46684070 10.88884760 2.14982325
7.63142760 7.48869740 4.97048145
8.73812760 7.57155960 3.58753335
6.98537100 7.62133360 3.31457535
3.09179880 9.27236220 2.47850160
3.41565060 8.79256380 4.16385015
4.55293620 8.34002380 2.87830110
5.01045000 11.71502780 1.44161940
2.92794510 11.70113100 4.29658005
11.09296410 11.21685240 3.89371785
10.56121530 11.98558680 6.15009030
13.98976980 8.47644260 6.01118175
13.32275340 9.14518220 3.77046630
10.08688980 7.48286300 6.48654630
12.21372270 7.77718380 7.67791515
9.20060790 9.54780080 8.20557720
10.62314010 9.83538400 9.03129285
14.61465510 11.39441940 4.63351590
14.03093430 11.56215120 6.17708505
19.45564950 12.78537400 8.56977285
20.61075420 12.39633780 7.28725320
18.68064660 12.48354640 4.78331220
16.69937220 11.42165920 8.62650015
16.08960360 10.83256480 7.06332870
16.25458770 12.58439100 7.34778315
18.04880580 16.50691440 7.03026090
18.13566210 15.61078660 8.56763325
17.11129830 15.01724480 7.24898730
19.61718600 15.02034900 4.56873180
20.93817150 16.02239260 7.70930370
19.63896510 8.32612580 5.25684600
20.47669260 8.02070760 7.53358560
16.09264830 5.76759440 6.14456730
17.10013290 7.25798020 4.45928010
16.06776900 8.29062480 8.68355295
16.68726570 5.91107040 8.75510130
18.43937520 8.65958460 10.09835025
19.05829950 7.11444360 10.07934795
19.12227690 5.36526640 4.41418455
18.66919170 4.37804240 5.69151030
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2393
Maximum index for augmentation-charges 1419 (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) : 0.1449146E+04 (-0.4419960E+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 = 14186.83919355
-Hartree energ DENC = -19704.25362584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87043733
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00159209
eigenvalues EBANDS = -1103.15786978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.14649535 eV
energy without entropy = 1449.14808745 energy(sigma->0) = 1449.14702605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224597E+04 (-0.1148433E+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 = 14186.83919355
-Hartree energ DENC = -19704.25362584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87043733
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04473197
eigenvalues EBANDS = -2327.80112830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.54956089 eV
energy without entropy = 224.50482892 energy(sigma->0) = 224.53465023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871834E+03 (-0.5838138E+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 = 14186.83919355
-Hartree energ DENC = -19704.25362584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87043733
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02935393
eigenvalues EBANDS = -2914.96914736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.63383620 eV
energy without entropy = -362.66319013 energy(sigma->0) = -362.64362084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7083163E+02 (-0.7060500E+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 = 14186.83919355
-Hartree energ DENC = -19704.25362584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87043733
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945206
eigenvalues EBANDS = -2985.81087830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46546901 eV
energy without entropy = -433.50492107 energy(sigma->0) = -433.47861970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591883E+01 (-0.1589237E+01)
number of electron 184.0000054 magnetization
augmentation part 8.2881684 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -19704.25362584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87043733
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03976109
eigenvalues EBANDS = -2987.40307019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05735188 eV
energy without entropy = -435.09711297 energy(sigma->0) = -435.07060557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600705E+02 (-0.1481539E+02)
number of electron 184.0000051 magnetization
augmentation part 6.3914702 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20133.15590636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19279948
PAW double counting = 10126.09743175 -9980.61001567
entropy T*S EENTRO = 0.05320780
eigenvalues EBANDS = -2532.70871395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05029780 eV
energy without entropy = -389.10350559 energy(sigma->0) = -389.06803373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477389E+01 (-0.1303216E+01)
number of electron 184.0000051 magnetization
augmentation part 6.1029769 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20276.00549291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39953912
PAW double counting = 15021.19199136 -14876.42751685
entropy T*S EENTRO = 0.04076574
eigenvalues EBANDS = -2393.85309400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57290840 eV
energy without entropy = -385.61367414 energy(sigma->0) = -385.58649698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1445126E+01 (-0.2043011E+00)
number of electron 184.0000051 magnetization
augmentation part 6.1951548 magnetization
Broyden mixing:
rms(total) = 0.43969E+00 rms(broyden)= 0.43959E+00
rms(prec ) = 0.45990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
2.2192 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20349.15980188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41719352
PAW double counting = 17251.61561366 -17107.06678528
entropy T*S EENTRO = 0.04141536
eigenvalues EBANDS = -2323.05631723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12778270 eV
energy without entropy = -384.16919805 energy(sigma->0) = -384.14158782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5382809E+00 (-0.1786775E+00)
number of electron 184.0000049 magnetization
augmentation part 6.1738659 magnetization
Broyden mixing:
rms(total) = 0.14125E+00 rms(broyden)= 0.14103E+00
rms(prec ) = 0.16022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
2.3128 1.0528 1.0528 0.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20428.72667526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39224064
PAW double counting = 18862.01763150 -18717.75808263
entropy T*S EENTRO = 0.03424491
eigenvalues EBANDS = -2246.62976011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58950181 eV
energy without entropy = -383.62374672 energy(sigma->0) = -383.60091678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7730844E-01 (-0.3945917E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1591768 magnetization
Broyden mixing:
rms(total) = 0.12550E+00 rms(broyden)= 0.12530E+00
rms(prec ) = 0.14345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
2.2895 1.1462 0.8430 0.8430 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20448.75352068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04807688
PAW double counting = 19018.00770247 -18873.74144199
entropy T*S EENTRO = 0.04002625
eigenvalues EBANDS = -2227.19393544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51219337 eV
energy without entropy = -383.55221962 energy(sigma->0) = -383.52553545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2478198E-01 (-0.3056958E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1598678 magnetization
Broyden mixing:
rms(total) = 0.79055E-01 rms(broyden)= 0.78840E-01
rms(prec ) = 0.95444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.2839 1.2485 0.9427 0.9427 0.8932 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20455.30423633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14223017
PAW double counting = 19008.50363101 -18864.20867059
entropy T*S EENTRO = 0.04302654
eigenvalues EBANDS = -2220.74429133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48741139 eV
energy without entropy = -383.53043793 energy(sigma->0) = -383.50175357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2779881E-01 (-0.3614398E-02)
number of electron 184.0000049 magnetization
augmentation part 6.1574600 magnetization
Broyden mixing:
rms(total) = 0.59508E-01 rms(broyden)= 0.59473E-01
rms(prec ) = 0.75722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
2.0074 2.0074 1.1326 1.1326 0.8461 0.4923 0.4923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20467.57196829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38021412
PAW double counting = 19016.70734041 -18872.37357469
entropy T*S EENTRO = 0.04933303
eigenvalues EBANDS = -2208.73185631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45961258 eV
energy without entropy = -383.50894561 energy(sigma->0) = -383.47605692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1923317E-01 (-0.7963104E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1560048 magnetization
Broyden mixing:
rms(total) = 0.73595E-01 rms(broyden)= 0.73403E-01
rms(prec ) = 0.84330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.1038 2.1038 1.0561 1.0561 0.8795 0.8795 0.3845 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20486.38542033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67825737
PAW double counting = 18988.11672739 -18843.72396151
entropy T*S EENTRO = 0.04994349
eigenvalues EBANDS = -2190.25682497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44037941 eV
energy without entropy = -383.49032290 energy(sigma->0) = -383.45702724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1007928E-01 (-0.1523607E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1538517 magnetization
Broyden mixing:
rms(total) = 0.35789E-01 rms(broyden)= 0.35657E-01
rms(prec ) = 0.46571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.2325 2.2325 1.1074 1.1074 0.8198 0.8198 0.6295 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20493.05893765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79605637
PAW double counting = 18987.13000981 -18842.72894640
entropy T*S EENTRO = 0.05036327
eigenvalues EBANDS = -2183.69974468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43030013 eV
energy without entropy = -383.48066340 energy(sigma->0) = -383.44708789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2772270E-04 (-0.9691707E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1505620 magnetization
Broyden mixing:
rms(total) = 0.42546E-01 rms(broyden)= 0.42444E-01
rms(prec ) = 0.51221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.5944 2.5944 1.0958 1.0958 1.0652 1.0652 0.5196 0.5196 0.3998 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20502.86580212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94321017
PAW double counting = 18975.94485214 -18831.52737279
entropy T*S EENTRO = 0.04866661
eigenvalues EBANDS = -2174.05472556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43027241 eV
energy without entropy = -383.47893901 energy(sigma->0) = -383.44649461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3981529E-03 (-0.1470985E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1512807 magnetization
Broyden mixing:
rms(total) = 0.33350E-01 rms(broyden)= 0.33174E-01
rms(prec ) = 0.40613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
3.1212 2.5230 1.0300 1.0300 1.1325 1.1325 0.9554 0.4960 0.4960 0.3599
0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20513.86472920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08877644
PAW double counting = 18959.01822272 -18814.57874743
entropy T*S EENTRO = 0.05160136
eigenvalues EBANDS = -2163.22589728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42987425 eV
energy without entropy = -383.48147561 energy(sigma->0) = -383.44707471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4176474E-02 (-0.8839840E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1497140 magnetization
Broyden mixing:
rms(total) = 0.27779E-01 rms(broyden)= 0.27651E-01
rms(prec ) = 0.33030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
3.4782 2.4903 1.1124 1.1124 1.1840 1.1840 1.1723 0.6709 0.5087 0.5087
0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20522.19849598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18512922
PAW double counting = 18949.62592203 -18805.17683000
entropy T*S EENTRO = 0.04839006
eigenvalues EBANDS = -2154.99906521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43405073 eV
energy without entropy = -383.48244079 energy(sigma->0) = -383.45018075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9800202E-02 (-0.3441474E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1493136 magnetization
Broyden mixing:
rms(total) = 0.12482E-01 rms(broyden)= 0.12448E-01
rms(prec ) = 0.16021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
4.2091 2.4736 1.8808 1.0958 1.0958 1.1378 1.1378 0.8642 0.6768 0.5120
0.5120 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20530.11297230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24507339
PAW double counting = 18937.15673471 -18792.70451728
entropy T*S EENTRO = 0.04891049
eigenvalues EBANDS = -2147.15797910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44385093 eV
energy without entropy = -383.49276142 energy(sigma->0) = -383.46015443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1020126E-01 (-0.2297796E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1494323 magnetization
Broyden mixing:
rms(total) = 0.77616E-02 rms(broyden)= 0.77014E-02
rms(prec ) = 0.97525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
4.7821 2.5250 1.7307 1.7307 1.0783 1.0783 1.0940 1.0940 0.7864 0.7864
0.5103 0.5103 0.3583 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20536.89733778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28220251
PAW double counting = 18927.76813392 -18783.31295815
entropy T*S EENTRO = 0.04964119
eigenvalues EBANDS = -2140.42463303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45405219 eV
energy without entropy = -383.50369339 energy(sigma->0) = -383.47059926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8852324E-02 (-0.1195675E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1491976 magnetization
Broyden mixing:
rms(total) = 0.45582E-02 rms(broyden)= 0.45519E-02
rms(prec ) = 0.57482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
5.7588 2.6258 2.4690 1.2601 1.2601 1.2605 1.0550 1.0550 0.8548 0.8548
0.6879 0.5116 0.5116 0.3585 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20540.15186528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28705270
PAW double counting = 18927.18235588 -18782.72575016
entropy T*S EENTRO = 0.04937299
eigenvalues EBANDS = -2137.18496979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46290452 eV
energy without entropy = -383.51227751 energy(sigma->0) = -383.47936218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5983340E-02 (-0.3059498E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1490599 magnetization
Broyden mixing:
rms(total) = 0.40582E-02 rms(broyden)= 0.40561E-02
rms(prec ) = 0.47559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
6.2722 2.9389 2.4176 1.3417 1.2900 1.2900 1.0522 1.0522 0.9442 0.9442
0.7645 0.7645 0.5109 0.5109 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20542.03957527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28821366
PAW double counting = 18931.17216841 -18786.71566593
entropy T*S EENTRO = 0.04949710
eigenvalues EBANDS = -2135.30442499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46888786 eV
energy without entropy = -383.51838496 energy(sigma->0) = -383.48538689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3349433E-02 (-0.1393657E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1491920 magnetization
Broyden mixing:
rms(total) = 0.29192E-02 rms(broyden)= 0.29180E-02
rms(prec ) = 0.34435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
6.9557 3.4494 2.4156 1.8324 1.3605 1.3605 1.0150 1.0150 1.1068 1.1068
0.8098 0.8098 0.7654 0.5111 0.5111 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20542.68955222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28393919
PAW double counting = 18933.35761612 -18788.90084149
entropy T*S EENTRO = 0.04939770
eigenvalues EBANDS = -2134.65369573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47223729 eV
energy without entropy = -383.52163499 energy(sigma->0) = -383.48870319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4808062E-02 (-0.3509094E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1492592 magnetization
Broyden mixing:
rms(total) = 0.24792E-02 rms(broyden)= 0.24709E-02
rms(prec ) = 0.28074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
7.4068 3.5625 2.3120 2.3120 1.2048 1.2048 1.2507 1.2507 0.9993 0.9993
0.8750 0.8750 0.8043 0.8043 0.5111 0.5111 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.22048210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27525643
PAW double counting = 18938.89000534 -18794.43310446
entropy T*S EENTRO = 0.04940359
eigenvalues EBANDS = -2134.11902330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47704535 eV
energy without entropy = -383.52644895 energy(sigma->0) = -383.49351322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9847036E-03 (-0.3946871E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1491293 magnetization
Broyden mixing:
rms(total) = 0.18479E-02 rms(broyden)= 0.18434E-02
rms(prec ) = 0.20469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
7.5075 3.6474 2.3195 2.3195 1.4294 1.4294 1.1690 1.1690 1.0978 1.0978
0.9097 0.9097 0.8781 0.7368 0.7368 0.5111 0.5111 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.38527914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27465100
PAW double counting = 18938.64951843 -18794.19224840
entropy T*S EENTRO = 0.04929266
eigenvalues EBANDS = -2133.95486374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47803006 eV
energy without entropy = -383.52732272 energy(sigma->0) = -383.49446094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7381760E-03 (-0.3428490E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1490714 magnetization
Broyden mixing:
rms(total) = 0.84271E-03 rms(broyden)= 0.84066E-03
rms(prec ) = 0.10144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
7.8094 4.4435 2.5542 2.5542 1.4192 1.4192 1.1777 1.1777 1.0415 1.0415
1.1560 0.9466 0.9466 0.8284 0.7721 0.7721 0.5111 0.5111 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.41796737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27311450
PAW double counting = 18937.84447035 -18793.38720409
entropy T*S EENTRO = 0.04935531
eigenvalues EBANDS = -2133.92143608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47876823 eV
energy without entropy = -383.52812354 energy(sigma->0) = -383.49522000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7417527E-03 (-0.3073012E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1490254 magnetization
Broyden mixing:
rms(total) = 0.43307E-03 rms(broyden)= 0.43056E-03
rms(prec ) = 0.53099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
8.1242 4.6754 2.5913 2.5913 1.5333 1.5333 1.2194 1.2194 1.2206 1.0593
1.0593 0.9533 0.9533 0.8595 0.8595 0.7521 0.7521 0.5111 0.5111 0.3584
0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.47179488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27158298
PAW double counting = 18938.16488226 -18793.70791005
entropy T*S EENTRO = 0.04932749
eigenvalues EBANDS = -2133.86649693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47950999 eV
energy without entropy = -383.52883748 energy(sigma->0) = -383.49595248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2336468E-03 (-0.5448532E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1490208 magnetization
Broyden mixing:
rms(total) = 0.34832E-03 rms(broyden)= 0.34806E-03
rms(prec ) = 0.41693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
8.2241 5.1371 2.7017 2.7017 1.7043 1.7043 1.1347 1.1347 1.2296 1.1983
1.1983 1.0295 1.0295 0.9037 0.9037 0.8322 0.7521 0.7521 0.5111 0.5111
0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.51490621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27176148
PAW double counting = 18937.73480222 -18793.27789769
entropy T*S EENTRO = 0.04933457
eigenvalues EBANDS = -2133.82373715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47974363 eV
energy without entropy = -383.52907820 energy(sigma->0) = -383.49618849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2120830E-03 (-0.6657293E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1490184 magnetization
Broyden mixing:
rms(total) = 0.39055E-03 rms(broyden)= 0.39007E-03
rms(prec ) = 0.43806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6830
8.4731 5.5678 3.1238 2.4152 2.3099 1.5782 1.5782 1.2208 1.2208 1.0624
1.0624 1.1433 1.1433 0.9210 0.9210 0.8514 0.8514 0.7634 0.7634 0.5111
0.5111 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.53258259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27149453
PAW double counting = 18937.03909529 -18792.58221478
entropy T*S EENTRO = 0.04933235
eigenvalues EBANDS = -2133.80597967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47995572 eV
energy without entropy = -383.52928806 energy(sigma->0) = -383.49639983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9580375E-04 (-0.4171797E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1490286 magnetization
Broyden mixing:
rms(total) = 0.26893E-03 rms(broyden)= 0.26865E-03
rms(prec ) = 0.28883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
8.5949 5.6962 3.2293 2.4967 2.1718 2.1718 1.1037 1.1037 1.2533 1.2533
1.3136 1.0166 1.0166 1.0559 1.0559 0.9004 0.9004 0.7950 0.7543 0.7543
0.5111 0.5111 0.3584 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.55405866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27169338
PAW double counting = 18936.96435471 -18792.50742958
entropy T*S EENTRO = 0.04933623
eigenvalues EBANDS = -2133.78484674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48005152 eV
energy without entropy = -383.52938775 energy(sigma->0) = -383.49649693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2986844E-04 (-0.1426432E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1490270 magnetization
Broyden mixing:
rms(total) = 0.16705E-03 rms(broyden)= 0.16680E-03
rms(prec ) = 0.18582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
8.6628 5.9252 3.4884 2.3511 2.3511 1.7247 1.4760 1.4760 1.2138 1.2138
1.3034 1.3034 1.0464 1.0464 0.3584 0.3584 0.5111 0.5111 0.9239 0.9239
0.9076 0.9076 0.8781 0.7586 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.56298286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27171785
PAW double counting = 18937.06244327 -18792.60552763
entropy T*S EENTRO = 0.04933130
eigenvalues EBANDS = -2133.77596246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48008139 eV
energy without entropy = -383.52941268 energy(sigma->0) = -383.49652515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2089399E-04 (-0.2244089E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1490434 magnetization
Broyden mixing:
rms(total) = 0.19314E-03 rms(broyden)= 0.19278E-03
rms(prec ) = 0.20449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
8.6711 6.1332 3.4184 2.4249 2.4249 1.7986 1.7986 1.1170 1.1170 1.2322
1.2322 1.0342 1.0342 1.1215 1.0675 1.0675 0.3584 0.3584 0.5111 0.5111
0.9339 0.9339 0.8365 0.8365 0.7565 0.7565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.56768436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27172046
PAW double counting = 18937.10961209 -18792.65271325
entropy T*S EENTRO = 0.04934002
eigenvalues EBANDS = -2133.77127639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48010228 eV
energy without entropy = -383.52944230 energy(sigma->0) = -383.49654895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7907756E-05 (-0.4758419E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1490434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14186.83919355
-Hartree energ DENC = -20543.56738047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27168994
PAW double counting = 18937.16789099 -18792.71099078
entropy T*S EENTRO = 0.04934054
eigenvalues EBANDS = -2133.77155954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48011019 eV
energy without entropy = -383.52945073 energy(sigma->0) = -383.49655704
--------------------------------------------------------------------------------------------------------
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 -57.5747 2 -57.3996 3 -57.9724 4 -57.6457 5 -57.5669
6 -58.0409 7 -93.0501 8 -93.5133 9 -93.0355 10 -92.7733
11 -92.7803 12 -93.1795 13 -93.5837 14 -93.1452 15 -92.8065
16 -92.8619 17 -79.3447 18 -79.6946 19 -80.4355 20 -80.2372
21 -79.5375 22 -79.8259 23 -80.5032 24 -80.2908 25 -71.9773
26 -72.2332 27 -72.2331 28 -71.9592 29 -72.1851 30 -72.3150
31 -41.7044 32 -41.6092 33 -43.4002 34 -41.2095 35 -41.1607
36 -41.2673 37 -41.7693 38 -41.8010 39 -41.7332 40 -44.7610
41 -44.6823 42 -39.7489 43 -39.7795 44 -39.6968 45 -39.7996
46 -39.7234 47 -39.8198 48 -42.9273 49 -42.9103 50 -42.8814
51 -42.9593 52 -41.7847 53 -41.6983 54 -43.5506 55 -41.3960
56 -41.3461 57 -41.4713 58 -41.8200 59 -41.8523 60 -41.7972
61 -44.8006 62 -44.7659 63 -39.8827 64 -39.8316 65 -39.8430
66 -39.7700 67 -39.8098 68 -39.8449 69 -43.0090 70 -43.0754
71 -43.0293 72 -42.9851
E-fermi : -5.2010 XC(G=0): -1.0354 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0599 2.00000
2 -25.0112 2.00000
3 -24.5169 2.00000
4 -24.4509 2.00000
5 -24.1690 2.00000
6 -24.0339 2.00000
7 -23.6652 2.00000
8 -23.5086 2.00000
9 -20.5284 2.00000
10 -20.5246 2.00000
11 -20.3563 2.00000
12 -20.3270 2.00000
13 -19.5813 2.00000
14 -19.5384 2.00000
15 -17.3084 2.00000
16 -17.2288 2.00000
17 -16.8239 2.00000
18 -16.7006 2.00000
19 -16.4175 2.00000
20 -16.2716 2.00000
21 -13.7259 2.00000
22 -13.5888 2.00000
23 -13.3824 2.00000
24 -13.2309 2.00000
25 -12.8188 2.00000
26 -12.7713 2.00000
27 -12.5540 2.00000
28 -12.5107 2.00000
29 -12.2777 2.00000
30 -12.1367 2.00000
31 -11.7174 2.00000
32 -11.6206 2.00000
33 -11.4431 2.00000
34 -11.4003 2.00000
35 -11.3172 2.00000
36 -11.2538 2.00000
37 -10.5639 2.00000
38 -10.5282 2.00000
39 -10.2622 2.00000
40 -10.1820 2.00000
41 -10.0131 2.00000
42 -9.9284 2.00000
43 -9.8587 2.00000
44 -9.7872 2.00000
45 -9.6627 2.00000
46 -9.6336 2.00000
47 -9.5522 2.00000
48 -9.4995 2.00000
49 -9.4523 2.00000
50 -9.3815 2.00000
51 -9.3062 2.00000
52 -9.1932 2.00000
53 -9.1410 2.00000
54 -9.0892 2.00000
55 -9.0715 2.00000
56 -8.9427 2.00000
57 -8.8078 2.00000
58 -8.7176 2.00000
59 -8.6428 2.00000
60 -8.6344 2.00000
61 -8.4861 2.00000
62 -8.4481 2.00000
63 -8.2317 2.00000
64 -8.1894 2.00000
65 -8.1062 2.00000
66 -8.0686 2.00000
67 -7.9376 2.00000
68 -7.9143 2.00000
69 -7.8510 2.00000
70 -7.7932 2.00000
71 -7.5551 2.00000
72 -7.4734 2.00000
73 -7.4515 2.00000
74 -7.3476 2.00000
75 -7.2087 2.00000
76 -7.1086 2.00000
77 -7.0843 2.00000
78 -7.0069 2.00000
79 -6.8869 2.00000
80 -6.8351 2.00000
81 -6.7860 2.00000
82 -6.7299 2.00000
83 -6.6993 2.00000
84 -6.5516 2.00000
85 -6.1108 2.00000
86 -6.0553 2.00000
87 -5.9394 2.00000
88 -5.8964 2.00001
89 -5.4123 2.06007
90 -5.3862 2.03126
91 -5.3706 2.00262
92 -5.3372 1.90603
93 -0.8351 -0.00000
94 -0.7620 -0.00000
95 -0.3780 -0.00000
96 -0.3270 -0.00000
97 -0.2008 -0.00000
98 -0.1124 -0.00000
99 -0.0463 -0.00000
100 -0.0289 -0.00000
101 0.1491 0.00000
102 0.2458 0.00000
103 0.2834 0.00000
104 0.3361 0.00000
105 0.3815 0.00000
106 0.4034 0.00000
107 0.5159 0.00000
108 0.5240 0.00000
109 0.5503 0.00000
110 0.6086 0.00000
111 0.6374 0.00000
112 0.6619 0.00000
113 0.6746 0.00000
114 0.7002 0.00000
115 0.7495 0.00000
116 0.7714 0.00000
117 0.8059 0.00000
118 0.8156 0.00000
119 0.8346 0.00000
120 0.8489 0.00000
121 0.9046 0.00000
122 0.9223 0.00000
123 0.9307 0.00000
124 1.0496 0.00000
125 1.0575 0.00000
126 1.0795 0.00000
127 1.0924 0.00000
128 1.1161 0.00000
129 1.1601 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.003 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.100 0.199 -0.037 0.015 0.031 -0.006
-3.081 1.334 -0.075 -0.157 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.199 -0.157 -0.001 1.588 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.006 0.001 1.603 0.006 -0.002 0.124
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5003.46095 3847.87019 5335.49528 624.31591 -448.55035 1344.11399
Hartree 6991.59552 5971.87640 7580.10045 530.69970 -379.77600 1304.14304
E(xc) -723.91461 -724.16146 -723.99629 0.26126 -0.29910 -0.08821
Local -13986.30228-11807.31015-14884.46646 -1148.84418 807.30023 -2651.05292
n-local -65.65877 -62.77192 -64.69430 -0.24888 -0.04761 -1.97023
augment 10.97066 10.14673 10.10199 -0.28990 1.43944 -0.01550
Kinetic 2746.96470 2741.33610 2723.08845 -5.99537 20.15041 4.91269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1210860 -10.2513650 -11.6081302 -0.1014677 0.2170288 0.0428595
in kB -1.8017527 -1.8249450 -2.0664759 -0.0180632 0.0386354 0.0076298
external PRESSURE = -1.8977245 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.958E+02 -.317E+02 -.107E+03 -.946E+02 0.303E+02 0.104E+03 -.110E+01 0.134E+01 0.327E+01 0.113E-03 -.471E-04 0.886E-04
0.555E+02 0.183E+03 0.260E+02 -.551E+02 -.180E+03 -.257E+02 -.325E+00 -.309E+01 -.313E+00 0.188E-03 -.232E-04 -.109E-04
0.153E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.168E+01 -.254E+01 -.249E+00 0.104E-03 0.539E-04 0.200E-04
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0.786E+02 -.576E+02 -.952E+02 -.756E+02 0.572E+02 0.942E+02 -.300E+01 0.366E+00 0.958E+00 -.424E-03 0.132E-03 -.196E-03
0.540E+02 -.149E+03 -.622E+02 -.518E+02 0.147E+03 0.609E+02 -.224E+01 0.169E+01 0.123E+01 -.112E-03 -.176E-03 0.917E-04
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0.545E+02 0.981E+02 0.859E+02 -.563E+02 -.985E+02 -.877E+02 0.173E+01 0.603E+00 0.173E+01 -.346E-03 0.451E-04 -.271E-03
0.782E+02 0.109E+03 -.102E+03 -.796E+02 -.110E+03 0.103E+03 0.170E+01 0.338E+00 -.126E+01 -.644E-03 -.102E-03 -.346E-03
-.879E+02 -.578E+02 0.263E+03 0.123E+03 0.531E+02 -.274E+03 -.352E+02 0.477E+01 0.110E+02 0.310E-03 -.117E-03 -.267E-04
0.712E+02 -.566E+02 -.100E+03 -.779E+02 0.536E+02 0.117E+03 0.663E+01 0.302E+01 -.170E+02 0.613E-03 -.462E-04 -.312E-04
0.622E+02 -.113E+03 0.243E+03 -.282E+02 0.104E+03 -.242E+03 -.341E+02 0.871E+01 -.140E+01 0.253E-03 -.212E-03 -.643E-04
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0.435E+02 0.276E+02 -.720E+02 -.451E+02 -.303E+02 0.762E+02 0.164E+01 0.270E+01 -.422E+01 0.148E-04 0.768E-06 0.454E-04
0.823E+01 -.740E+02 -.424E+02 -.710E+01 0.788E+02 0.442E+02 -.115E+01 -.486E+01 -.175E+01 0.246E-04 -.156E-04 0.370E-04
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0.714E+02 0.139E+02 0.469E+02 -.752E+02 -.134E+02 -.506E+02 0.387E+01 -.584E+00 0.367E+01 0.247E-04 0.678E-05 -.294E-05
0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 0.139E-04 0.170E-04 0.277E-04
0.283E+01 0.678E+02 0.276E+02 0.394E+00 -.718E+02 -.293E+02 -.323E+01 0.395E+01 0.174E+01 0.270E-04 0.109E-04 -.820E-05
0.646E+02 -.604E+02 0.927E+02 -.692E+02 0.645E+02 -.983E+02 0.464E+01 -.402E+01 0.560E+01 0.630E-04 -.489E-04 -.190E-05
0.113E+03 0.473E+00 -.440E+02 -.120E+03 -.236E+01 0.473E+02 0.739E+01 0.189E+01 -.327E+01 -.186E-04 -.240E-04 0.588E-04
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0.787E+01 -.627E+02 -.274E+02 -.795E+01 0.652E+02 0.293E+02 0.686E-01 -.247E+01 -.191E+01 0.105E-03 -.561E-04 -.215E-04
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0.256E+02 0.598E+02 -.146E+01 -.276E+02 -.619E+02 0.191E+00 0.195E+01 0.205E+01 0.126E+01 0.677E-04 0.334E-04 -.342E-04
-.173E+02 0.438E+02 -.313E+02 0.198E+02 -.452E+02 0.326E+02 -.248E+01 0.147E+01 -.122E+01 0.174E-04 0.679E-04 -.918E-04
0.856E+02 -.194E+02 -.257E+02 -.924E+02 0.216E+02 0.245E+02 0.673E+01 -.227E+01 0.117E+01 -.394E-05 0.328E-04 -.203E-04
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-.938E+02 0.159E+02 -.759E+01 0.988E+02 -.177E+02 0.674E+01 -.493E+01 0.178E+01 0.855E+00 -.415E-04 0.258E-04 -.301E-04
-.375E+02 -.614E+02 0.754E+02 0.406E+02 0.680E+02 -.784E+02 -.315E+01 -.670E+01 0.298E+01 -.167E-03 -.263E-03 0.174E-04
0.149E+02 -.491E+01 -.815E+02 -.150E+02 0.401E+01 0.867E+02 0.122E+00 0.903E+00 -.531E+01 -.968E-04 0.583E-04 -.111E-04
0.419E+02 0.264E+02 0.533E+01 -.451E+02 -.302E+02 -.765E+01 0.307E+01 0.382E+01 0.235E+01 -.144E-03 0.517E-04 -.877E-04
0.416E+02 -.643E+02 -.924E+01 -.439E+02 0.691E+02 0.832E+01 0.225E+01 -.474E+01 0.923E+00 -.885E-04 -.328E-04 -.343E-04
0.113E+02 -.817E+02 0.141E+02 -.115E+02 0.866E+02 -.163E+02 0.191E+00 -.492E+01 0.214E+01 -.276E-04 -.648E-04 0.268E-04
0.439E+01 -.354E+02 -.733E+02 -.415E+01 0.360E+02 0.786E+02 -.214E+00 -.565E+00 -.531E+01 -.301E-04 -.285E-04 0.494E-04
0.621E+02 -.147E+02 -.411E+00 -.668E+02 0.123E+02 -.678E+00 0.475E+01 0.231E+01 0.108E+01 -.326E-04 -.397E-04 0.125E-04
-.328E+02 -.891E+02 0.868E+02 0.346E+02 0.953E+02 -.918E+02 -.178E+01 -.628E+01 0.503E+01 -.372E-04 -.104E-03 -.232E-04
-.367E+02 -.904E+02 -.715E+02 0.371E+02 0.966E+02 0.774E+02 -.311E+00 -.610E+01 -.576E+01 -.264E-04 -.225E-04 0.354E-04
-.461E+02 0.150E+02 0.512E+02 0.468E+02 -.152E+02 -.541E+02 -.705E+00 0.155E+00 0.297E+01 0.156E-04 0.163E-04 -.659E-04
-.711E+02 0.257E+02 -.191E+02 0.735E+02 -.266E+02 0.208E+02 -.244E+01 0.835E+00 -.170E+01 0.685E-04 -.257E-04 -.851E-04
0.375E+02 0.434E+02 -.254E+00 -.402E+02 -.447E+02 0.125E+01 0.265E+01 0.132E+01 -.971E+00 -.883E-04 0.140E-04 -.364E-04
0.708E+01 0.108E+01 0.520E+02 -.761E+01 0.677E+00 -.544E+02 0.548E+00 -.178E+01 0.247E+01 -.652E-04 0.560E-04 -.449E-04
0.374E+02 -.272E+01 -.279E+02 -.397E+02 0.472E+01 0.282E+02 0.232E+01 -.201E+01 -.259E+00 -.171E-03 0.642E-04 -.732E-04
0.181E+02 0.570E+02 -.252E+02 -.191E+02 -.598E+02 0.256E+02 0.105E+01 0.286E+01 -.426E+00 -.893E-04 -.569E-04 -.811E-04
-.268E+02 -.587E+02 -.552E+02 0.281E+02 0.660E+02 0.571E+02 -.121E+01 -.708E+01 -.171E+01 0.232E-04 0.283E-03 0.626E-04
-.760E+02 0.580E+02 -.456E+02 0.824E+02 -.626E+02 0.474E+02 -.589E+01 0.436E+01 -.162E+01 0.210E-03 -.144E-03 0.238E-04
-.702E+02 0.115E+02 0.647E+02 0.754E+02 -.994E+01 -.694E+02 -.517E+01 -.154E+01 0.476E+01 0.813E-04 0.686E-04 -.622E-04
-.347E+02 0.831E+02 -.323E+02 0.365E+02 -.882E+02 0.364E+02 -.190E+01 0.532E+01 -.419E+01 0.215E-04 -.448E-04 0.662E-04
-----------------------------------------------------------------------------------------------
0.400E+02 -.597E+02 -.338E+02 0.277E-12 -.313E-12 0.391E-12 -.400E+02 0.596E+02 0.338E+02 -.484E-03 0.350E-03 -.606E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23874 10.56494 4.70995 0.025025 -0.015189 -0.004883
7.78825 7.95600 3.98831 0.005721 -0.032499 -0.001795
3.88575 9.14152 3.23027 0.000428 -0.001480 -0.003291
19.58702 12.76196 7.47452 0.044225 0.022160 0.007295
16.71215 11.60195 7.54130 -0.042460 -0.023700 -0.046304
18.07590 15.49834 7.47239 -0.011371 0.003020 -0.026531
7.85079 9.81787 4.08625 0.060909 -0.001363 -0.055212
4.83959 10.73112 3.49561 0.006053 -0.001255 0.037325
10.59943 10.81500 5.23522 -0.045125 -0.108636 -0.072629
13.25365 9.50593 5.21218 0.039673 0.030961 0.110569
11.02807 8.46359 7.09584 -0.022887 0.032709 -0.024084
18.40578 11.48490 6.77049 0.000720 0.007684 0.013235
19.50893 14.49115 6.80014 -0.008186 0.035608 0.006230
19.29883 8.42824 6.71322 0.069581 -0.042501 -0.077986
17.35125 6.39570 5.65250 -0.133959 0.167626 -0.120717
17.18372 7.30706 8.56366 0.360694 0.031917 0.442175
8.21704 10.45072 2.60301 0.045540 0.015059 0.009557
9.05893 10.22997 5.13894 -0.056671 0.018055 0.012213
5.57265 11.25241 2.08256 -0.025396 0.007043 0.003698
3.78429 11.95070 3.91753 -0.033397 0.024155 -0.009155
18.28464 11.65231 5.12574 0.048806 0.060644 0.045501
19.00515 9.99147 7.12470 -0.030106 -0.006471 -0.000100
19.40667 14.26391 5.14224 -0.035316 0.080264 -0.041714
20.93113 15.32554 7.03986 0.020511 -0.067644 -0.076612
11.63714 9.55272 5.85638 -0.049507 -0.045248 0.016112
10.14628 9.21408 8.37698 0.092535 0.080865 0.067082
13.87713 11.11484 5.27810 0.126614 0.066333 -0.050874
17.93802 7.38181 6.97938 -0.006833 0.038190 0.006853
18.26375 7.69194 9.87408 -0.880409 -0.069173 -0.532966
18.38170 5.14283 5.07510 0.158378 -0.286578 0.151425
5.88849 9.99431 5.58669 -0.001367 0.014216 0.024836
6.47790 11.58281 5.06614 -0.017102 -0.001091 0.011019
7.46684 10.88885 2.14982 -0.015014 -0.028525 0.020827
7.63143 7.48870 4.97048 -0.018629 -0.000527 0.048086
8.73813 7.57156 3.58753 0.010020 0.002633 -0.017282
6.98537 7.62133 3.31458 -0.012979 -0.011868 -0.011890
3.09180 9.27236 2.47850 0.007387 -0.009334 0.004593
3.41565 8.79256 4.16385 0.004237 0.006256 -0.015205
4.55294 8.34002 2.87830 -0.013301 0.000816 -0.003351
5.01045 11.71503 1.44162 -0.002962 0.016735 -0.028393
2.92795 11.70113 4.29658 0.005382 -0.002455 -0.006064
11.09296 11.21685 3.89372 0.026685 0.031580 -0.067194
10.56122 11.98559 6.15009 -0.012913 0.063589 0.072175
13.98977 8.47644 6.01118 0.014749 -0.017392 -0.009740
13.32275 9.14518 3.77047 -0.040154 -0.057385 -0.095870
10.08689 7.48286 6.48655 -0.015527 -0.023792 -0.004340
12.21372 7.77718 7.67792 0.006369 0.000001 0.020693
9.20061 9.54780 8.20558 -0.025902 -0.015442 -0.021938
10.62314 9.83538 9.03129 -0.037251 -0.075178 -0.067333
14.61466 11.39442 4.63352 -0.017800 -0.031653 -0.073407
14.03093 11.56215 6.17709 -0.036787 0.034239 0.122821
19.45565 12.78537 8.56977 0.027899 0.019843 0.005716
20.61075 12.39634 7.28725 0.050975 -0.010964 0.007549
18.68065 12.48355 4.78331 -0.043668 -0.066868 0.045150
16.69937 11.42166 8.62650 0.071083 0.001845 -0.024260
16.08960 10.83256 7.06333 -0.136198 -0.016436 0.028264
16.25459 12.58439 7.34778 -0.018060 -0.008045 0.001452
18.04881 16.50691 7.03026 0.010858 -0.008660 0.010780
18.13566 15.61079 8.56763 0.026907 -0.004531 -0.039324
17.11130 15.01724 7.24899 0.016440 -0.012119 -0.009389
19.61719 15.02035 4.56873 -0.013788 -0.074953 0.066512
20.93817 16.02239 7.70930 0.003103 0.103557 0.099518
19.63897 8.32613 5.25685 -0.006864 -0.006020 0.059810
20.47669 8.02071 7.53359 -0.020126 -0.015325 -0.010250
16.09265 5.76759 6.14457 -0.002909 -0.014767 0.028577
17.10013 7.25798 4.45928 0.012321 -0.017293 0.046931
16.06777 8.29062 8.68355 -0.008536 -0.010003 -0.030336
16.68727 5.91107 8.75510 -0.004759 0.046685 -0.026320
18.43938 8.65958 10.09835 0.094464 0.314120 0.103299
19.05830 7.11444 10.07935 0.479472 -0.310174 0.115989
19.12228 5.36527 4.41418 0.000226 0.006455 -0.011588
18.66919 4.37804 5.69151 -0.069773 0.167672 -0.155536
-----------------------------------------------------------------------------------
total drift: 0.032057 -0.066991 0.005603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4801101901 eV
energy without entropy= -383.5294507268 energy(sigma->0) = -383.49655704
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.196
3 0.671 1.504 0.017 2.192
4 0.672 1.497 0.013 2.182
5 0.673 1.507 0.017 2.197
6 0.671 1.502 0.017 2.190
7 0.667 0.960 0.334 1.960
8 0.673 0.959 0.318 1.950
9 0.678 0.964 0.267 1.909
10 0.680 0.987 0.240 1.907
11 0.679 0.981 0.234 1.894
12 0.666 0.963 0.336 1.965
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.274 1.912
15 0.679 0.983 0.238 1.900
16 0.679 0.972 0.231 1.882
17 1.243 2.951 0.010 4.204
18 1.235 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.202
24 1.245 2.946 0.011 4.201
25 0.974 2.196 0.006 3.175
26 0.964 2.231 0.014 3.209
27 0.967 2.233 0.014 3.214
28 0.974 2.196 0.006 3.177
29 0.961 2.245 0.014 3.220
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.163 0.004 0.000 0.168
70 0.165 0.004 0.000 0.169
71 0.161 0.004 0.000 0.165
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 685.212
User time (sec): 605.340
System time (sec): 79.872
Elapsed time (sec): 686.867
Maximum memory used (kb): 1299436.
Average memory used (kb): N/A
Minor page faults: 442985
Major page faults: 0
Voluntary context switches: 13119