iterations/neb0_image08_iter75_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 14:09:56
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 0.218 0.526 0.332- 31 1.11 32 1.11 8 1.85 7 1.88
2 0.271 0.396 0.283- 36 1.08 34 1.09 35 1.10 7 1.85
3 0.140 0.455 0.233- 38 1.10 39 1.11 37 1.11 8 1.88
4 0.632 0.654 0.482- 52 1.14 13 1.77 12 1.94
5 0.538 0.584 0.474- 56 1.06 55 1.14 57 1.23 51 1.24 12 1.98
6 0.592 0.777 0.481- 58 1.07 60 1.07 59 1.09 13 1.68
7 0.272 0.488 0.292- 17 1.65 18 1.71 2 1.85 1 1.88
8 0.172 0.535 0.251- 20 1.67 19 1.69 1 1.85 3 1.88
9 0.365 0.543 0.371- 43 1.35 42 1.42 18 1.72 25 1.82
10 0.459 0.482 0.370- 45 1.28 44 1.69 27 1.82 25 1.85
11 0.378 0.421 0.496- 47 1.52 46 1.56 26 1.73 25 1.83
12 0.601 0.576 0.437- 22 1.63 21 1.79 4 1.94 5 1.98
13 0.633 0.734 0.432- 24 1.59 23 1.65 6 1.68 4 1.77
14 0.632 0.417 0.429- 64 1.46 63 1.52 28 1.72 22 1.72
15 0.569 0.323 0.362- 65 1.50 66 1.55 28 1.61 30 1.71
16 0.562 0.371 0.555- 67 1.44 68 1.51 29 1.69 28 1.80
17 0.285 0.523 0.195- 33 0.99 7 1.65
18 0.314 0.505 0.365- 7 1.71 9 1.72
19 0.196 0.560 0.156- 40 0.95 8 1.69
20 0.136 0.596 0.276- 41 0.96 8 1.67
21 0.604 0.582 0.318- 54 1.03 12 1.79
22 0.616 0.499 0.449- 12 1.63 14 1.72
23 0.635 0.712 0.326- 61 1.00 13 1.65
24 0.683 0.757 0.453- 62 1.08 13 1.59
25 0.402 0.478 0.413- 9 1.82 11 1.83 10 1.85
26 0.348 0.463 0.578- 49 1.00 48 1.02 11 1.73
27 0.477 0.568 0.394- 10 1.82
28 0.585 0.369 0.444- 15 1.61 14 1.72 16 1.80
29 0.597 0.388 0.641- 69 0.99 70 1.02 16 1.69
30 0.602 0.260 0.322- 71 1.02 72 1.03 15 1.71
31 0.206 0.497 0.391- 1 1.11
32 0.226 0.577 0.356- 1 1.11
33 0.260 0.543 0.163- 17 0.99
34 0.266 0.374 0.349- 2 1.09
35 0.302 0.378 0.257- 2 1.10
36 0.244 0.378 0.239- 2 1.08
37 0.113 0.460 0.183- 3 1.11
38 0.125 0.436 0.296- 3 1.10
39 0.163 0.416 0.210- 3 1.11
40 0.179 0.584 0.113- 19 0.95
41 0.108 0.585 0.304- 20 0.96
42 0.369 0.556 0.279- 9 1.42
43 0.362 0.595 0.427- 9 1.35
44 0.476 0.412 0.424- 10 1.69
45 0.457 0.482 0.285- 10 1.28
46 0.347 0.371 0.445- 11 1.56
47 0.421 0.387 0.527- 11 1.52
48 0.316 0.474 0.562- 26 1.02
49 0.369 0.489 0.619- 26 1.00
50 0.518 0.570 0.331-
51 0.511 0.542 0.446- 56 0.64 5 1.24
52 0.630 0.640 0.556- 4 1.14
53 0.664 0.605 0.450-
54 0.615 0.629 0.301- 21 1.03
55 0.531 0.562 0.543- 5 1.14
56 0.527 0.553 0.421- 51 0.64 5 1.06
57 0.531 0.644 0.470- 5 1.23
58 0.593 0.825 0.451- 6 1.07
59 0.594 0.781 0.554- 6 1.09
60 0.562 0.750 0.465- 6 1.07
61 0.643 0.753 0.293- 23 1.00
62 0.687 0.801 0.494- 24 1.08
63 0.644 0.420 0.331- 14 1.52
64 0.671 0.402 0.483- 14 1.46
65 0.527 0.292 0.393- 15 1.50
66 0.559 0.366 0.278- 15 1.55
67 0.525 0.416 0.556- 16 1.44
68 0.546 0.299 0.564- 16 1.51
69 0.604 0.435 0.656- 29 0.99
70 0.624 0.357 0.652- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.222 0.363- 30 1.03
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)
0.218048400 0.525807510 0.332299510
0.270525150 0.396042800 0.282821160
0.140076770 0.454925400 0.233333290
0.632335250 0.653743230 0.482490720
0.538022260 0.583781230 0.474383820
0.591730150 0.776558630 0.481428980
0.271833290 0.488182210 0.291531040
0.171844210 0.534845720 0.251455570
0.364909960 0.542754050 0.370881650
0.459212300 0.482227410 0.370474720
0.377606010 0.420981510 0.496118900
0.601060360 0.576371630 0.436523580
0.633206320 0.733772230 0.432153420
0.631745080 0.417154210 0.429457650
0.569158210 0.323489320 0.362066170
0.562323060 0.370609560 0.555406390
0.285230700 0.523202520 0.195257310
0.313647130 0.504907490 0.365457400
0.196160830 0.560045750 0.155693590
0.135679550 0.595880270 0.275912700
0.604045010 0.581802650 0.317786200
0.616203540 0.498614350 0.448516980
0.635377980 0.711572790 0.326412140
0.682928850 0.756848590 0.453174280
0.401638560 0.477750500 0.413309800
0.348484340 0.463467910 0.577811850
0.477031280 0.567568040 0.394084270
0.584983770 0.369026870 0.444465270
0.597253370 0.387769100 0.640869350
0.602211070 0.260293010 0.322156430
0.206352000 0.497186780 0.391057390
0.225865570 0.577153280 0.356142730
0.259848990 0.542636850 0.162557250
0.265859620 0.373708920 0.348746780
0.302471790 0.378167990 0.256712360
0.244416360 0.378287740 0.238907880
0.113496650 0.460077530 0.182722430
0.124860860 0.436423930 0.295654460
0.163369120 0.415923730 0.209743060
0.178507220 0.583620730 0.113258900
0.107997480 0.584925760 0.304169970
0.369010190 0.555985760 0.278505580
0.362046250 0.595459430 0.426968080
0.476249070 0.412095370 0.423781570
0.457389070 0.481577380 0.285104650
0.346690670 0.371317770 0.445436850
0.420589480 0.387471840 0.526815810
0.316190160 0.473976430 0.561980610
0.368710920 0.488635100 0.619151310
0.517654400 0.569588580 0.330633550
0.511018870 0.541636880 0.446102500
0.629762840 0.639510740 0.556094600
0.663654980 0.605431250 0.450084130
0.615400350 0.628674340 0.301116340
0.530798920 0.561878920 0.542707600
0.526690670 0.552859590 0.421366560
0.530587650 0.644062720 0.469540350
0.592560910 0.824842460 0.450875600
0.593960200 0.781118800 0.553945820
0.561814090 0.750049450 0.465330650
0.643008040 0.753037820 0.292944990
0.686555020 0.800886630 0.494297190
0.644287440 0.419933600 0.331177260
0.671344350 0.402391580 0.482996140
0.526534000 0.291815100 0.392755080
0.559120380 0.365891160 0.277812300
0.525147600 0.416374500 0.555803350
0.545794580 0.299473740 0.564007380
0.604068970 0.434632650 0.656058840
0.623750180 0.356535790 0.651600570
0.627408520 0.270067010 0.278077070
0.612320630 0.221980900 0.363328500
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)
0.21804840 0.52580751 0.33229951
0.27052515 0.39604280 0.28282116
0.14007677 0.45492540 0.23333329
0.63233525 0.65374323 0.48249072
0.53802226 0.58378123 0.47438382
0.59173015 0.77655863 0.48142898
0.27183329 0.48818221 0.29153104
0.17184421 0.53484572 0.25145557
0.36490996 0.54275405 0.37088165
0.45921230 0.48222741 0.37047472
0.37760601 0.42098151 0.49611890
0.60106036 0.57637163 0.43652358
0.63320632 0.73377223 0.43215342
0.63174508 0.41715421 0.42945765
0.56915821 0.32348932 0.36206617
0.56232306 0.37060956 0.55540639
0.28523070 0.52320252 0.19525731
0.31364713 0.50490749 0.36545740
0.19616083 0.56004575 0.15569359
0.13567955 0.59588027 0.27591270
0.60404501 0.58180265 0.31778620
0.61620354 0.49861435 0.44851698
0.63537798 0.71157279 0.32641214
0.68292885 0.75684859 0.45317428
0.40163856 0.47775050 0.41330980
0.34848434 0.46346791 0.57781185
0.47703128 0.56756804 0.39408427
0.58498377 0.36902687 0.44446527
0.59725337 0.38776910 0.64086935
0.60221107 0.26029301 0.32215643
0.20635200 0.49718678 0.39105739
0.22586557 0.57715328 0.35614273
0.25984899 0.54263685 0.16255725
0.26585962 0.37370892 0.34874678
0.30247179 0.37816799 0.25671236
0.24441636 0.37828774 0.23890788
0.11349665 0.46007753 0.18272243
0.12486086 0.43642393 0.29565446
0.16336912 0.41592373 0.20974306
0.17850722 0.58362073 0.11325890
0.10799748 0.58492576 0.30416997
0.36901019 0.55598576 0.27850558
0.36204625 0.59545943 0.42696808
0.47624907 0.41209537 0.42378157
0.45738907 0.48157738 0.28510465
0.34669067 0.37131777 0.44543685
0.42058948 0.38747184 0.52681581
0.31619016 0.47397643 0.56198061
0.36871092 0.48863510 0.61915131
0.51765440 0.56958858 0.33063355
0.51101887 0.54163688 0.44610250
0.62976284 0.63951074 0.55609460
0.66365498 0.60543125 0.45008413
0.61540035 0.62867434 0.30111634
0.53079892 0.56187892 0.54270760
0.52669067 0.55285959 0.42136656
0.53058765 0.64406272 0.46954035
0.59256091 0.82484246 0.45087560
0.59396020 0.78111880 0.55394582
0.56181409 0.75004945 0.46533065
0.64300804 0.75303782 0.29294499
0.68655502 0.80088663 0.49429719
0.64428744 0.41993360 0.33117726
0.67134435 0.40239158 0.48299614
0.52653400 0.29181510 0.39275508
0.55912038 0.36589116 0.27781230
0.52514760 0.41637450 0.55580335
0.54579458 0.29947374 0.56400738
0.60406897 0.43463265 0.65605884
0.62375018 0.35653579 0.65160057
0.62740852 0.27006701 0.27807707
0.61232063 0.22198090 0.36332850
position of ions in cartesian coordinates (Angst):
6.54145200 10.51615020 4.98449265
8.11575450 7.92085600 4.24231740
4.20230310 9.09850800 3.49999935
18.97005750 13.07486460 7.23736080
16.14066780 11.67562460 7.11575730
17.75190450 15.53117260 7.22143470
8.15499870 9.76364420 4.37296560
5.15532630 10.69691440 3.77183355
10.94729880 10.85508100 5.56322475
13.77636900 9.64454820 5.55712080
11.32818030 8.41963020 7.44178350
18.03181080 11.52743260 6.54785370
18.99618960 14.67544460 6.48230130
18.95235240 8.34308420 6.44186475
17.07474630 6.46978640 5.43099255
16.86969180 7.41219120 8.33109585
8.55692100 10.46405040 2.92885965
9.40941390 10.09814980 5.48186100
5.88482490 11.20091500 2.33540385
4.07038650 11.91760540 4.13869050
18.12135030 11.63605300 4.76679300
18.48610620 9.97228700 6.72775470
19.06133940 14.23145580 4.89618210
20.48786550 15.13697180 6.79761420
12.04915680 9.55501000 6.19964700
10.45453020 9.26935820 8.66717775
14.31093840 11.35136080 5.91126405
17.54951310 7.38053740 6.66697905
17.91760110 7.75538200 9.61304025
18.06633210 5.20586020 4.83234645
6.19056000 9.94373560 5.86586085
6.77596710 11.54306560 5.34214095
7.79546970 10.85273700 2.43835875
7.97578860 7.47417840 5.23120170
9.07415370 7.56335980 3.85068540
7.33249080 7.56575480 3.58361820
3.40489950 9.20155060 2.74083645
3.74582580 8.72847860 4.43481690
4.90107360 8.31847460 3.14614590
5.35521660 11.67241460 1.69888350
3.23992440 11.69851520 4.56254955
11.07030570 11.11971520 4.17758370
10.86138750 11.90918860 6.40452120
14.28747210 8.24190740 6.35672355
13.72167210 9.63154760 4.27656975
10.40072010 7.42635540 6.68155275
12.61768440 7.74943680 7.90223715
9.48570480 9.47952860 8.42970915
11.06132760 9.77270200 9.28726965
15.52963200 11.39177160 4.95950325
15.33056610 10.83273760 6.69153750
18.89288520 12.79021480 8.34141900
19.90964940 12.10862500 6.75126195
18.46201050 12.57348680 4.51674510
15.92396760 11.23757840 8.14061400
15.80072010 11.05719180 6.32049840
15.91762950 12.88125440 7.04310525
17.77682730 16.49684920 6.76313400
17.81880600 15.62237600 8.30918730
16.85442270 15.00098900 6.97995975
19.29024120 15.06075640 4.39417485
20.59665060 16.01773260 7.41445785
19.32862320 8.39867200 4.96765890
20.14033050 8.04783160 7.24494210
15.79602000 5.83630200 5.89132620
16.77361140 7.31782320 4.16718450
15.75442800 8.32749000 8.33705025
16.37383740 5.98947480 8.46011070
18.12206910 8.69265300 9.84088260
18.71250540 7.13071580 9.77400855
18.82225560 5.40134020 4.17115605
18.36961890 4.43961800 5.44992750
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2390
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1442676E+04 (-0.4422226E+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 = 15331.07331726
-Hartree energ DENC = -20859.12047558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22050880
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04625768
eigenvalues EBANDS = -1099.30126624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.67577875 eV
energy without entropy = 1442.72203643 energy(sigma->0) = 1442.69119798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1201712E+04 (-0.1127826E+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 = 15331.07331726
-Hartree energ DENC = -20859.12047558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22050880
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02739561
eigenvalues EBANDS = -2301.08721897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.96347931 eV
energy without entropy = 240.93608370 energy(sigma->0) = 240.95434744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5840270E+03 (-0.5785384E+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 = 15331.07331726
-Hartree energ DENC = -20859.12047558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22050880
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2885.09846113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.06356265 eV
energy without entropy = -343.07515846 energy(sigma->0) = -343.06742792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7298258E+02 (-0.7236973E+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 = 15331.07331726
-Hartree energ DENC = -20859.12047558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22050880
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2958.08103979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04614131 eV
energy without entropy = -416.05773712 energy(sigma->0) = -416.05000658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1935236E+01 (-0.1928922E+01)
number of electron 184.0000011 magnetization
augmentation part 8.1017601 magnetization
Broyden mixing:
rms(total) = 0.42368E+01 rms(broyden)= 0.42343E+01
rms(prec ) = 0.43983E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -20859.12047558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22050880
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2960.01627599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.98137751 eV
energy without entropy = -417.99297332 energy(sigma->0) = -417.98524278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4470893E+02 (-0.1463924E+02)
number of electron 184.0000013 magnetization
augmentation part 6.1238064 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21285.64928779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.78660120
PAW double counting = 10056.29856007 -9910.67175794
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2508.36318126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.27244705 eV
energy without entropy = -373.28404287 energy(sigma->0) = -373.27631233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3414067E+01 (-0.1182655E+01)
number of electron 184.0000016 magnetization
augmentation part 5.9293345 magnetization
Broyden mixing:
rms(total) = 0.10564E+01 rms(broyden)= 0.10562E+01
rms(prec ) = 0.10831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.2725 1.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21411.12049762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.76321887
PAW double counting = 14636.05298361 -14490.95841327
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2385.92229011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.85837986 eV
energy without entropy = -369.86997567 energy(sigma->0) = -369.86224513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1577505E+01 (-0.2106632E+00)
number of electron 184.0000016 magnetization
augmentation part 5.9806569 magnetization
Broyden mixing:
rms(total) = 0.42476E+00 rms(broyden)= 0.42472E+00
rms(prec ) = 0.44427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.2393 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21493.29779690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.07169537
PAW double counting = 17100.00964305 -16955.18007581
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2306.21095959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.28087520 eV
energy without entropy = -368.29247101 energy(sigma->0) = -368.28474047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5542998E+00 (-0.6468133E-01)
number of electron 184.0000016 magnetization
augmentation part 5.9741434 magnetization
Broyden mixing:
rms(total) = 0.98291E-01 rms(broyden)= 0.98230E-01
rms(prec ) = 0.12093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.2754 1.0538 1.0538 1.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21572.35514680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.80743050
PAW double counting = 18702.61048831 -18557.99566407
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2230.12030200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.72657539 eV
energy without entropy = -367.73817120 energy(sigma->0) = -367.73044066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7881693E-01 (-0.1618368E-01)
number of electron 184.0000016 magnetization
augmentation part 5.9550218 magnetization
Broyden mixing:
rms(total) = 0.72940E-01 rms(broyden)= 0.72908E-01
rms(prec ) = 0.90519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.2522 1.4210 1.0793 1.0793 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21599.81834253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.52348559
PAW double counting = 18795.51440852 -18650.87639126
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2203.31753745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.64775846 eV
energy without entropy = -367.65935427 energy(sigma->0) = -367.65162373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456520E-01 (-0.2709263E-02)
number of electron 184.0000016 magnetization
augmentation part 5.9556303 magnetization
Broyden mixing:
rms(total) = 0.42128E-01 rms(broyden)= 0.42120E-01
rms(prec ) = 0.60786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.3033 2.3033 0.9131 0.9131 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21615.11685710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.73912064
PAW double counting = 18805.88175462 -18661.18228014
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2188.26154996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.61319326 eV
energy without entropy = -367.62478907 energy(sigma->0) = -367.61705853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3408229E-01 (-0.2113707E-02)
number of electron 184.0000016 magnetization
augmentation part 5.9551995 magnetization
Broyden mixing:
rms(total) = 0.24666E-01 rms(broyden)= 0.24660E-01
rms(prec ) = 0.39007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.6085 2.6085 1.1045 1.1045 0.9606 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21639.83587251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.12352805
PAW double counting = 18799.10118702 -18654.33935135
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2163.95522084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.57911097 eV
energy without entropy = -367.59070678 energy(sigma->0) = -367.58297624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7309919E-02 (-0.1891996E-02)
number of electron 184.0000016 magnetization
augmentation part 5.9511284 magnetization
Broyden mixing:
rms(total) = 0.17442E-01 rms(broyden)= 0.17436E-01
rms(prec ) = 0.27196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
3.0562 2.5197 1.2295 1.2295 1.0232 1.0232 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21656.36921906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35036466
PAW double counting = 18785.21377225 -18640.42908095
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2147.66425662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.57180105 eV
energy without entropy = -367.58339686 energy(sigma->0) = -367.57566632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7822585E-02 (-0.1094871E-02)
number of electron 184.0000016 magnetization
augmentation part 5.9501673 magnetization
Broyden mixing:
rms(total) = 0.13195E-01 rms(broyden)= 0.13186E-01
rms(prec ) = 0.19247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
3.5040 2.4642 1.4772 1.2460 1.2460 1.0518 1.0518 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21668.47956752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44720262
PAW double counting = 18760.72989047 -18615.93065104
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2135.67311683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.57962364 eV
energy without entropy = -367.59121945 energy(sigma->0) = -367.58348891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1186042E-01 (-0.3984214E-03)
number of electron 184.0000016 magnetization
augmentation part 5.9498019 magnetization
Broyden mixing:
rms(total) = 0.66607E-02 rms(broyden)= 0.66564E-02
rms(prec ) = 0.10733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
5.0310 2.5281 2.3746 1.0607 1.0607 1.1599 1.1599 0.9396 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21678.84611616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52474616
PAW double counting = 18750.48774006 -18605.68349702
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.40097576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.59148406 eV
energy without entropy = -367.60307987 energy(sigma->0) = -367.59534933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1077729E-01 (-0.3205564E-03)
number of electron 184.0000016 magnetization
augmentation part 5.9495269 magnetization
Broyden mixing:
rms(total) = 0.54953E-02 rms(broyden)= 0.54921E-02
rms(prec ) = 0.71393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
5.5942 2.5677 2.3572 1.0500 1.0500 1.1429 1.1429 1.0824 1.0824 0.9227
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21686.58876228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56322122
PAW double counting = 18742.84422895 -18598.03651384
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2117.71105407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.60226135 eV
energy without entropy = -367.61385716 energy(sigma->0) = -367.60612662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8399485E-02 (-0.1400327E-03)
number of electron 184.0000016 magnetization
augmentation part 5.9501280 magnetization
Broyden mixing:
rms(total) = 0.49519E-02 rms(broyden)= 0.49492E-02
rms(prec ) = 0.59372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
5.6004 2.4883 2.4883 1.3416 1.3416 1.0366 1.0366 1.0353 1.0353 0.9118
0.9118 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21688.29592685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55554984
PAW double counting = 18746.07375625 -18601.26453446
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.00612429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.61066083 eV
energy without entropy = -367.62225664 energy(sigma->0) = -367.61452610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5642974E-02 (-0.2475760E-04)
number of electron 184.0000016 magnetization
augmentation part 5.9497220 magnetization
Broyden mixing:
rms(total) = 0.31875E-02 rms(broyden)= 0.31870E-02
rms(prec ) = 0.40839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
6.8524 3.0644 2.2722 2.1952 1.2789 1.2789 0.8964 0.8951 0.8951 1.0104
1.0104 0.9544 0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21688.96955752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55150744
PAW double counting = 18753.83578706 -18609.02796173
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2115.33269773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.61630381 eV
energy without entropy = -367.62789962 energy(sigma->0) = -367.62016908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7113852E-02 (-0.4847348E-04)
number of electron 184.0000016 magnetization
augmentation part 5.9494911 magnetization
Broyden mixing:
rms(total) = 0.14797E-02 rms(broyden)= 0.14793E-02
rms(prec ) = 0.20202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.1192 3.7466 2.3653 2.3653 0.9872 0.9872 1.2268 1.2268 1.1484 0.9997
0.9997 0.9201 0.9117 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.34797079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54277303
PAW double counting = 18759.03958943 -18614.23163599
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.95279201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62341766 eV
energy without entropy = -367.63501347 energy(sigma->0) = -367.62728293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3313672E-02 (-0.2250878E-04)
number of electron 184.0000016 magnetization
augmentation part 5.9494162 magnetization
Broyden mixing:
rms(total) = 0.99730E-03 rms(broyden)= 0.99677E-03
rms(prec ) = 0.12870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
7.5686 4.0268 2.3774 2.3774 0.9713 0.9713 1.2716 1.2716 1.2888 1.0323
1.0323 0.9075 0.9075 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.68640296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53871290
PAW double counting = 18761.11121884 -18616.30374366
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.61313512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62673133 eV
energy without entropy = -367.63832714 energy(sigma->0) = -367.63059660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1120520E-02 (-0.4394778E-05)
number of electron 184.0000016 magnetization
augmentation part 5.9494305 magnetization
Broyden mixing:
rms(total) = 0.10286E-02 rms(broyden)= 0.10283E-02
rms(prec ) = 0.11931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8919
7.8963 4.4058 2.4549 2.4549 1.7922 1.0187 1.0187 1.2571 1.1134 1.1134
1.0396 1.0396 0.8998 0.8998 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.81285149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53703593
PAW double counting = 18760.81630785 -18616.00876583
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.48619697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62785185 eV
energy without entropy = -367.63944766 energy(sigma->0) = -367.63171712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9383759E-03 (-0.4791978E-05)
number of electron 184.0000016 magnetization
augmentation part 5.9494493 magnetization
Broyden mixing:
rms(total) = 0.47311E-03 rms(broyden)= 0.47275E-03
rms(prec ) = 0.59070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.9991 5.0293 2.6012 2.6012 1.9309 1.0189 1.0189 1.2612 1.2612 1.0408
1.0408 1.0346 0.8766 0.8991 0.8991 0.9442 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.83378687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53456504
PAW double counting = 18759.35161632 -18614.54395397
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.46384942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62879023 eV
energy without entropy = -367.64038604 energy(sigma->0) = -367.63265550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3322903E-03 (-0.9647152E-06)
number of electron 184.0000016 magnetization
augmentation part 5.9494119 magnetization
Broyden mixing:
rms(total) = 0.39360E-03 rms(broyden)= 0.39351E-03
rms(prec ) = 0.46930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
8.3024 5.2733 2.9051 2.5993 1.9086 1.6079 1.0670 1.0670 1.1091 1.1091
1.1618 1.1618 1.0321 0.9119 0.8903 0.8903 0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.88056829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53484634
PAW double counting = 18758.93940110 -18614.13182936
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.41759098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62912252 eV
energy without entropy = -367.64071833 energy(sigma->0) = -367.63298779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2250014E-03 (-0.9640037E-06)
number of electron 184.0000016 magnetization
augmentation part 5.9493984 magnetization
Broyden mixing:
rms(total) = 0.26330E-03 rms(broyden)= 0.26317E-03
rms(prec ) = 0.31046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9207
8.2310 5.6277 3.1416 2.5717 1.8887 1.8887 1.1153 1.1153 1.0000 1.0000
1.1718 1.1718 0.9702 0.9702 1.0512 0.9148 0.9148 0.8741 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.93365926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53536270
PAW double counting = 18758.20084625 -18613.39315961
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.36535626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62934752 eV
energy without entropy = -367.64094333 energy(sigma->0) = -367.63321279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8558261E-04 (-0.3118324E-06)
number of electron 184.0000016 magnetization
augmentation part 5.9494040 magnetization
Broyden mixing:
rms(total) = 0.19048E-03 rms(broyden)= 0.19045E-03
rms(prec ) = 0.22345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
8.4353 5.8426 3.3582 2.4649 2.1962 1.8140 1.2532 1.2532 1.0193 1.0193
1.1706 1.1706 1.0536 1.0536 0.9370 0.9370 1.0282 0.8956 0.8956 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.94012138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53524319
PAW double counting = 18758.05717063 -18613.24941988
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.35892432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62943310 eV
energy without entropy = -367.64102891 energy(sigma->0) = -367.63329837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5817750E-04 (-0.2777220E-06)
number of electron 184.0000016 magnetization
augmentation part 5.9494151 magnetization
Broyden mixing:
rms(total) = 0.11124E-03 rms(broyden)= 0.11114E-03
rms(prec ) = 0.13523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
8.6284 6.0539 3.6437 2.4861 2.4861 1.9500 1.1623 1.1623 1.0102 1.0102
1.0940 1.0940 1.3080 1.2280 0.9291 0.9291 0.9663 0.9648 0.9648 0.8800
0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.94738325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53509043
PAW double counting = 18758.21520865 -18613.40739911
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.35162667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62949128 eV
energy without entropy = -367.64108709 energy(sigma->0) = -367.63335655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3275337E-04 (-0.1430752E-06)
number of electron 184.0000016 magnetization
augmentation part 5.9494269 magnetization
Broyden mixing:
rms(total) = 0.11256E-03 rms(broyden)= 0.11253E-03
rms(prec ) = 0.12568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
8.6803 6.2825 3.9420 2.5654 2.5654 1.7795 1.7795 1.2595 1.2595 1.0272
1.0272 1.1265 1.1265 1.1246 1.1246 0.9323 0.9323 0.8909 0.8909 0.9576
0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.95731722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53510520
PAW double counting = 18758.28619673 -18613.47835247
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.34177494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62952403 eV
energy without entropy = -367.64111984 energy(sigma->0) = -367.63338930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1992325E-04 (-0.8461591E-07)
number of electron 184.0000016 magnetization
augmentation part 5.9494207 magnetization
Broyden mixing:
rms(total) = 0.78672E-04 rms(broyden)= 0.78649E-04
rms(prec ) = 0.86963E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
8.6687 6.8329 4.4228 2.7604 2.5983 1.9765 1.9765 1.2020 1.2020 1.0252
1.0252 1.2474 1.2474 1.1434 1.1434 1.1081 0.9375 0.9375 0.8942 0.9018
0.9018 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.96454385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53523718
PAW double counting = 18758.36609506 -18613.55828091
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.33467010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62954395 eV
energy without entropy = -367.64113976 energy(sigma->0) = -367.63340922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1278385E-04 (-0.6545777E-07)
number of electron 184.0000016 magnetization
augmentation part 5.9494075 magnetization
Broyden mixing:
rms(total) = 0.59596E-04 rms(broyden)= 0.59572E-04
rms(prec ) = 0.63967E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
8.6968 7.1035 4.6477 2.9173 2.4253 1.9525 1.9525 1.1887 1.1887 1.2106
1.2106 1.0259 1.0259 1.2760 1.2034 1.2034 0.9248 0.9248 0.9814 0.9814
0.8765 0.8765 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.96878373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53528555
PAW double counting = 18758.46624464 -18613.65845974
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.33046213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62955674 eV
energy without entropy = -367.64115255 energy(sigma->0) = -367.63342201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3285655E-05 (-0.2285699E-07)
number of electron 184.0000016 magnetization
augmentation part 5.9494075 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15331.07331726
-Hartree energ DENC = -21690.96837357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53520809
PAW double counting = 18758.42910974 -18613.62131303
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.33080992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.62956002 eV
energy without entropy = -367.64115583 energy(sigma->0) = -367.63342529
--------------------------------------------------------------------------------------------------------
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 -57.4267 2 -57.0668 3 -57.7614 4 -58.2034 5 -58.9936
6 -58.5958 7 -92.7032 8 -93.3607 9 -92.3536 10 -92.2476
11 -92.4723 12 -93.7160 13 -93.5203 14 -93.7486 15 -92.6159
16 -93.3138 17 -79.0249 18 -78.6604 19 -80.1808 20 -80.0486
21 -79.1992 22 -80.0592 23 -81.0413 24 -80.5820 25 -70.9550
26 -72.0522 27 -71.4061 28 -72.4607 29 -73.0799 30 -72.3337
31 -41.5011 32 -41.3850 33 -43.0374 34 -40.9674 35 -40.8963
36 -41.1199 37 -41.5079 38 -41.5646 39 -41.4721 40 -44.7351
41 -44.6485 42 -39.5679 43 -40.3371 44 -39.0026 45 -40.6990
46 -39.1688 47 -39.3554 48 -42.8458 49 -43.0623 50 -40.6583
51 -46.7305 52 -41.8214 53 -41.2422 54 -42.7538 55 -42.1779
56 -47.9337 57 -41.6112 58 -42.9724 59 -42.7724 60 -42.9252
61 -45.0587 62 -44.0769 63 -40.0653 64 -40.8261 65 -39.4001
66 -39.2949 67 -40.5319 68 -39.9246 69 -44.0865 70 -43.6966
71 -42.9891 72 -42.9563
E-fermi : -3.4076 XC(G=0): -1.0202 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6178 2.00000
2 -24.8085 2.00000
3 -24.5806 2.00000
4 -24.2793 2.00000
5 -24.0662 2.00000
6 -23.4803 2.00000
7 -22.9965 2.00000
8 -22.4362 2.00000
9 -21.4585 2.00000
10 -21.3872 2.00000
11 -20.7739 2.00000
12 -20.1625 2.00000
13 -20.1269 2.00000
14 -18.4922 2.00000
15 -18.1600 2.00000
16 -17.0087 2.00000
17 -16.7097 2.00000
18 -16.4565 2.00000
19 -16.3306 2.00000
20 -16.0676 2.00000
21 -14.0278 2.00000
22 -13.4855 2.00000
23 -13.3766 2.00000
24 -13.3583 2.00000
25 -12.7920 2.00000
26 -12.5944 2.00000
27 -12.4880 2.00000
28 -12.3440 2.00000
29 -12.3245 2.00000
30 -12.2235 2.00000
31 -11.8608 2.00000
32 -11.7805 2.00000
33 -11.5753 2.00000
34 -11.4948 2.00000
35 -11.3089 2.00000
36 -11.2354 2.00000
37 -11.1215 2.00000
38 -10.8257 2.00000
39 -10.7430 2.00000
40 -10.6122 2.00000
41 -10.3442 2.00000
42 -10.1413 2.00000
43 -10.0448 2.00000
44 -9.9206 2.00000
45 -9.7965 2.00000
46 -9.6363 2.00000
47 -9.5893 2.00000
48 -9.5301 2.00000
49 -9.4955 2.00000
50 -9.2271 2.00000
51 -9.2041 2.00000
52 -9.1264 2.00000
53 -9.0408 2.00000
54 -8.8047 2.00000
55 -8.7638 2.00000
56 -8.7003 2.00000
57 -8.6200 2.00000
58 -8.4695 2.00000
59 -8.4427 2.00000
60 -8.3274 2.00000
61 -8.3156 2.00000
62 -8.2177 2.00000
63 -8.1515 2.00000
64 -8.0544 2.00000
65 -7.8480 2.00000
66 -7.7351 2.00000
67 -7.6818 2.00000
68 -7.5282 2.00000
69 -7.5150 2.00000
70 -7.4184 2.00000
71 -7.3881 2.00000
72 -7.2136 2.00000
73 -7.1487 2.00000
74 -7.0646 2.00000
75 -6.9504 2.00000
76 -6.7723 2.00000
77 -6.7264 2.00000
78 -6.7035 2.00000
79 -6.5876 2.00000
80 -6.5206 2.00000
81 -6.4334 2.00000
82 -6.2668 2.00000
83 -6.1111 2.00000
84 -6.0892 2.00000
85 -6.0627 2.00000
86 -5.9653 2.00000
87 -5.6410 2.00000
88 -5.5202 2.00000
89 -5.4531 2.00000
90 -5.2964 2.00000
91 -4.5108 2.00000
92 -3.5759 2.00000
93 -1.4553 -0.00000
94 -1.2279 -0.00000
95 -0.8527 -0.00000
96 -0.6014 -0.00000
97 -0.5828 -0.00000
98 -0.5576 -0.00000
99 -0.3993 -0.00000
100 -0.2469 -0.00000
101 -0.0644 -0.00000
102 -0.0280 -0.00000
103 0.1386 -0.00000
104 0.1700 -0.00000
105 0.2024 -0.00000
106 0.2539 -0.00000
107 0.2970 -0.00000
108 0.3462 -0.00000
109 0.3688 -0.00000
110 0.4392 -0.00000
111 0.5108 -0.00000
112 0.5614 -0.00000
113 0.5904 -0.00000
114 0.6249 -0.00000
115 0.6448 -0.00000
116 0.6989 -0.00000
117 0.7312 -0.00000
118 0.7392 -0.00000
119 0.8062 -0.00000
120 0.8153 -0.00000
121 0.8522 -0.00000
122 0.8764 -0.00000
123 0.8995 -0.00000
124 0.9181 -0.00000
125 0.9494 -0.00000
126 0.9589 -0.00000
127 0.9931 -0.00000
128 1.0362 -0.00000
129 1.0499 -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
10.170 13.523 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.523 17.981 0.002 0.004 -0.002 -0.006 -0.013 0.006
0.001 0.002 -4.308 0.002 -0.003 8.430 -0.003 0.005
0.003 0.004 0.002 -4.305 0.001 -0.003 8.425 -0.001
-0.001 -0.002 -0.003 0.001 -4.302 0.005 -0.001 8.419
-0.004 -0.006 8.430 -0.003 0.005 -18.631 0.005 -0.009
-0.010 -0.013 -0.003 8.425 -0.001 0.005 -18.622 0.002
0.004 0.006 0.005 -0.001 8.419 -0.009 0.002 -18.609
total augmentation occupancy for first ion, spin component: 1
7.233 -3.062 0.094 0.182 -0.047 0.014 0.028 -0.008
-3.062 1.325 -0.075 -0.149 0.044 -0.008 -0.016 0.005
0.094 -0.075 1.582 -0.000 -0.009 0.136 -0.003 0.005
0.182 -0.149 -0.000 1.585 0.002 -0.003 0.131 -0.001
-0.047 0.044 -0.009 0.002 1.602 0.005 -0.001 0.124
0.014 -0.008 0.136 -0.003 0.005 0.012 -0.001 0.001
0.028 -0.016 -0.003 0.131 -0.001 -0.001 0.011 -0.000
-0.008 0.005 0.005 -0.001 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 4901.41320 4689.67994 5739.96784 741.85865 -361.51280 1226.56629
Hartree 6856.15254 6779.55144 8055.26684 644.14751 -336.76428 1148.89956
E(xc) -721.27666 -721.84126 -722.56946 0.48571 -0.59962 0.16437
Local -13743.30274-13452.90214-15778.02740 -1378.03480 676.23748 -2374.93639
n-local -57.35512 -51.74080 -47.15154 -3.90459 6.32438 -2.54295
augment 9.75049 8.50420 9.23769 0.11571 1.00820 0.11733
Kinetic 2743.67433 2718.43354 2731.88224 2.78957 23.08730 11.96801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8187876 -17.5523363 1.3689471 7.4577541 7.7806611 10.2362227
in kB 0.3237800 -3.1246617 0.2436996 1.3276272 1.3851110 1.8222493
external PRESSURE = -0.8523940 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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-.331E+02 -.599E+02 -.574E+02 0.350E+02 0.688E+02 0.598E+02 -.156E+01 -.760E+01 -.193E+01 0.124E-04 0.167E-04 -.621E-05
-.766E+02 0.603E+02 -.434E+02 0.818E+02 -.644E+02 0.447E+02 -.543E+01 0.438E+01 -.118E+01 0.224E-04 -.708E-05 -.186E-04
-.721E+02 0.147E+02 0.649E+02 0.770E+02 -.134E+02 -.695E+02 -.514E+01 -.130E+01 0.464E+01 0.192E-04 0.216E-04 0.340E-05
-.370E+02 0.842E+02 -.315E+02 0.387E+02 -.891E+02 0.353E+02 -.196E+01 0.518E+01 -.406E+01 0.813E-05 0.167E-04 0.141E-04
-----------------------------------------------------------------------------------------------
0.391E+02 -.518E+02 -.285E+02 0.924E-13 0.412E-12 0.263E-12 -.391E+02 0.518E+02 0.285E+02 0.488E-03 -.505E-03 -.351E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54145 10.51615 4.98449 -0.000329 0.202147 0.310312
8.11575 7.92086 4.24232 0.151378 -0.009417 0.211618
4.20230 9.09851 3.50000 0.100492 -0.069952 -0.051981
18.97006 13.07486 7.23736 1.112530 -7.479262 0.337630
16.14067 11.67562 7.11576 6.463020 3.669796 5.263374
17.75190 15.53117 7.22143 -2.390392 2.287610 1.444395
8.15500 9.76364 4.37297 1.583442 0.630114 0.861389
5.15533 10.69691 3.77183 -0.382401 0.026786 -0.503607
10.94730 10.85508 5.56322 -0.556523 -5.020626 -0.548636
13.77637 9.64455 5.55712 -2.226669 0.256329 6.571410
11.32818 8.41963 7.44178 0.949296 0.459483 -2.111718
18.03181 11.52743 6.54785 -0.911083 1.202133 -2.130343
18.99619 14.67544 6.48230 2.763855 -3.990529 -0.668681
18.95235 8.34308 6.44186 -0.492691 2.505929 -1.281285
17.07475 6.46979 5.43099 -2.667249 -1.981812 -3.953759
16.86969 7.41219 8.33110 -0.516466 -1.764593 -1.223176
8.55692 10.46405 2.92886 -0.230218 0.086991 -0.188987
9.40941 10.09815 5.48186 -0.656401 0.262689 -0.324881
5.88482 11.20092 2.33540 0.447379 -0.513514 0.923705
4.07039 11.91761 4.13869 0.689126 0.120934 -0.245530
18.12135 11.63605 4.76679 0.118599 1.520187 1.859823
18.48611 9.97229 6.72775 0.660414 -1.062401 0.921526
19.06134 14.23146 4.89618 -0.368479 1.939593 -1.335017
20.48787 15.13697 6.79761 2.785917 5.167971 2.517596
12.04916 9.55501 6.19965 -0.024081 0.689355 -0.223318
10.45453 9.26936 8.66718 0.278815 -1.684550 -1.141999
14.31094 11.35136 5.91126 -0.450689 -2.961068 -4.394415
17.54951 7.38054 6.66698 1.996077 2.515856 4.018291
17.91760 7.75538 9.61304 0.398689 -1.273388 -0.129545
18.06633 5.20586 4.83235 0.903526 -0.672130 0.084279
6.19056 9.94374 5.86586 0.007241 0.102526 -0.099400
6.77597 11.54307 5.34214 0.009364 -0.234179 -0.036829
7.79547 10.85274 2.43836 0.187627 -0.103334 0.172016
7.97579 7.47418 5.23120 -0.041028 -0.144194 0.168705
9.07415 7.56336 3.85069 0.145548 -0.022317 -0.051990
7.33249 7.56575 3.58362 -0.423141 -0.209283 -0.334108
3.40490 9.20155 2.74084 0.131011 0.031230 0.128880
3.74583 8.72848 4.43482 0.023677 0.037325 -0.078523
4.90107 8.31847 3.14615 -0.121254 0.044751 0.039952
5.35522 11.67241 1.69888 -0.543871 0.437193 -0.559520
3.23992 11.69852 4.56255 -0.458539 -0.195356 0.250918
11.07031 11.11972 4.17758 0.884682 0.689949 -1.330762
10.86139 11.90919 6.40452 -0.163921 2.598976 1.902763
14.28747 8.24191 6.35672 0.026366 1.736101 -1.071701
13.72167 9.63155 4.27657 0.038343 -0.893647 -5.785382
10.40072 7.42636 6.68155 0.453250 0.560779 0.749327
12.61768 7.74944 7.90224 -0.634544 0.035697 0.261302
9.48570 9.47953 8.42971 0.317432 0.598162 0.689865
11.06133 9.77270 9.28727 -0.563821 0.832542 0.573136
15.52963 11.39177 4.95950 -3.716593 -0.016750 1.399886
15.33057 10.83274 6.69154 -10.106568 -2.669500 5.645137
18.89289 12.79021 8.34142 0.442543 0.877408 -0.983299
19.90965 12.10863 6.75126 -1.333984 3.027356 1.425987
18.46201 12.57349 4.51675 -0.693357 -1.570244 0.391277
15.92397 11.23758 8.14061 0.518685 0.717057 -0.744397
15.80072 11.05719 6.32050 8.418166 2.823005 -7.160698
15.91763 12.88125 7.04311 -0.236564 -3.377812 -0.096832
17.77683 16.49685 6.76313 -0.708402 1.338505 -0.158180
17.81881 15.62238 8.30919 0.161053 0.016033 0.037621
16.85442 15.00099 6.97996 -1.142030 -0.066487 -0.204905
19.29024 15.06076 4.39417 -0.119722 -1.039162 -0.185859
20.59665 16.01773 7.41446 -0.207559 -3.002879 -2.157625
19.32862 8.39867 4.96766 -0.044713 -0.412087 0.474469
20.14033 8.04783 7.24494 0.192170 -0.150879 0.428170
15.79602 5.83630 5.89133 0.073700 -0.068190 -0.056112
16.77361 7.31782 4.16718 0.283340 -0.389093 0.694900
15.75443 8.32749 8.33705 -0.493609 0.702734 0.189605
16.37384 5.98947 8.46011 0.093164 0.336401 0.185015
18.12207 8.69265 9.84088 0.428393 1.369280 0.464352
18.71251 7.13072 9.77401 -0.160986 0.247269 0.121518
18.82226 5.40134 4.17116 -0.222890 0.054519 0.049736
18.36962 4.43962 5.44993 -0.227544 0.289933 -0.216889
-----------------------------------------------------------------------------------
total drift: -0.046934 -0.005908 0.009492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -367.6295600234 eV
energy without entropy= -367.6411558341 energy(sigma->0) = -367.63342529
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.489 0.013 2.174
2 0.675 1.522 0.018 2.215
3 0.671 1.496 0.017 2.184
4 0.690 1.379 0.010 2.080
5 0.681 1.459 0.025 2.165
6 0.686 1.606 0.019 2.311
7 0.666 0.942 0.317 1.925
8 0.671 0.949 0.311 1.931
9 0.695 0.976 0.243 1.914
10 0.696 0.959 0.207 1.862
11 0.674 0.930 0.207 1.811
12 0.659 0.879 0.295 1.833
13 0.702 1.107 0.429 2.238
14 0.676 0.944 0.248 1.869
15 0.685 1.036 0.293 2.014
16 0.685 0.992 0.236 1.913
17 1.244 2.945 0.010 4.200
18 1.235 2.929 0.004 4.169
19 1.240 2.960 0.010 4.211
20 1.243 2.951 0.010 4.205
21 1.254 2.864 0.009 4.128
22 1.231 2.960 0.004 4.195
23 1.254 2.932 0.011 4.197
24 1.257 2.908 0.009 4.174
25 0.973 2.109 0.005 3.087
26 0.953 2.252 0.013 3.218
27 1.072 1.883 0.009 2.964
28 0.983 2.248 0.007 3.238
29 0.967 2.258 0.015 3.240
30 0.968 2.224 0.014 3.206
31 0.158 0.002 0.000 0.161
32 0.157 0.002 0.000 0.159
33 0.147 0.006 0.000 0.153
34 0.163 0.002 0.000 0.165
35 0.162 0.002 0.000 0.164
36 0.166 0.002 0.000 0.168
37 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.159 0.006 0.000 0.166
41 0.158 0.006 0.000 0.165
42 0.160 0.001 0.000 0.161
43 0.171 0.001 0.000 0.171
44 0.132 0.000 0.000 0.133
45 0.181 0.001 0.000 0.182
46 0.144 0.001 0.000 0.144
47 0.147 0.001 0.000 0.148
48 0.157 0.004 0.000 0.161
49 0.162 0.004 0.000 0.167
50 0.109 0.001 0.000 0.110
51 0.162 0.007 0.000 0.169
52 0.151 0.002 0.000 0.153
53 0.121 0.001 0.000 0.122
54 0.138 0.005 0.000 0.143
55 0.153 0.002 0.000 0.155
56 0.199 0.007 0.000 0.206
57 0.138 0.001 0.000 0.139
58 0.167 0.002 0.000 0.170
59 0.160 0.002 0.000 0.162
60 0.166 0.002 0.000 0.169
61 0.149 0.005 0.000 0.154
62 0.128 0.003 0.000 0.132
63 0.148 0.001 0.000 0.148
64 0.154 0.001 0.000 0.155
65 0.152 0.001 0.000 0.152
66 0.145 0.001 0.000 0.146
67 0.157 0.001 0.000 0.157
68 0.150 0.001 0.000 0.150
69 0.169 0.005 0.000 0.174
70 0.159 0.004 0.000 0.163
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.26 55.20 3.03 91.48
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 652.782
User time (sec): 581.350
System time (sec): 71.431
Elapsed time (sec): 655.074
Maximum memory used (kb): 1293468.
Average memory used (kb): N/A
Minor page faults: 359210
Major page faults: 0
Voluntary context switches: 13404