iterations/neb0_image09_iter55_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 09:35:08
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 0.227 0.525 0.350- 31 1.10 32 1.10 8 1.80 7 1.87
2 0.283 0.393 0.303- 34 1.10 35 1.11 36 1.11 7 1.88
3 0.152 0.453 0.252- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.668 0.651 0.463- 52 1.11 53 1.14 12 1.94 13 1.99
5 0.593 0.579 0.568- 12 2.00
6 0.584 0.774 0.460- 59 1.11 60 1.12 58 1.12 13 1.98
7 0.281 0.487 0.308- 17 1.65 18 1.68 1 1.87 2 1.88
8 0.183 0.533 0.270- 20 1.67 19 1.68 1 1.80 3 1.87
9 0.362 0.528 0.379- 18 1.58 42 1.58 43 1.62 25 1.76
10 0.435 0.462 0.319- 44 1.69 25 1.90
11 0.384 0.410 0.509- 46 1.40 47 1.45 26 1.69 25 1.78
12 0.623 0.582 0.449- 22 1.56 4 1.94 5 2.00 21 2.02
13 0.640 0.733 0.415- 24 1.70 23 1.70 6 1.98 4 1.99
14 0.627 0.419 0.408- 63 1.43 64 1.44 28 1.73 22 1.82
15 0.556 0.326 0.341- 66 1.46 65 1.51 30 1.76 28 1.85
16 0.554 0.367 0.539- 68 1.50 67 1.53 29 1.68 28 1.76
17 0.295 0.515 0.209- 33 0.99 7 1.65
18 0.311 0.517 0.394- 9 1.58 7 1.68
19 0.208 0.562 0.177- 40 0.96 8 1.68
20 0.147 0.593 0.299- 41 0.96 8 1.67
21 0.575 0.599 0.357- 54 0.94 12 2.02
22 0.636 0.506 0.439- 12 1.56 14 1.82
23 0.627 0.722 0.306- 61 0.97 13 1.70
24 0.677 0.796 0.420- 62 0.97 13 1.70
25 0.389 0.452 0.405- 9 1.76 11 1.78 10 1.90
26 0.361 0.454 0.593- 49 1.02 48 1.03 11 1.69
27 0.410 0.555 0.228-
28 0.577 0.379 0.432- 14 1.73 16 1.76 15 1.85
29 0.590 0.384 0.621- 70 1.05 69 1.08 16 1.68
30 0.590 0.261 0.301- 72 1.02 71 1.03 15 1.76
31 0.219 0.495 0.409- 1 1.10
32 0.239 0.574 0.373- 1 1.10
33 0.272 0.541 0.178- 17 0.99
34 0.277 0.370 0.369- 2 1.10
35 0.315 0.375 0.277- 2 1.11
36 0.256 0.376 0.258- 2 1.11
37 0.126 0.459 0.202- 3 1.09
38 0.137 0.436 0.315- 3 1.10
39 0.175 0.412 0.229- 3 1.10
40 0.189 0.582 0.133- 19 0.96
41 0.120 0.578 0.326- 20 0.96
42 0.370 0.550 0.279- 9 1.58
43 0.378 0.588 0.444- 9 1.62
44 0.483 0.472 0.380- 10 1.69
45 0.443 0.382 0.243-
46 0.355 0.358 0.488- 11 1.40
47 0.426 0.387 0.545- 11 1.45
48 0.329 0.474 0.590- 26 1.03
49 0.376 0.486 0.638- 26 1.02
50 0.436 0.574 0.295-
51 0.341 0.619 0.255-
52 0.656 0.654 0.532- 4 1.11
53 0.705 0.661 0.473- 4 1.14
54 0.586 0.621 0.306- 21 0.94
55 0.602 0.625 0.630-
56 0.608 0.518 0.616-
57 0.548 0.577 0.523-
58 0.581 0.825 0.430- 6 1.12
59 0.583 0.783 0.533- 6 1.11
60 0.550 0.752 0.444- 6 1.12
61 0.630 0.756 0.260- 23 0.97
62 0.678 0.817 0.479- 24 0.97
63 0.632 0.415 0.314- 14 1.43
64 0.663 0.395 0.464- 14 1.44
65 0.514 0.291 0.373- 15 1.51
66 0.547 0.367 0.262- 15 1.46
67 0.518 0.419 0.563- 16 1.53
68 0.534 0.299 0.547- 16 1.50
69 0.593 0.436 0.641- 29 1.08
70 0.619 0.359 0.641- 29 1.05
71 0.614 0.272 0.256- 30 1.03
72 0.599 0.221 0.339- 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)
0.227415840 0.524514710 0.349516610
0.282554870 0.393299420 0.303436220
0.152401790 0.452649590 0.251613950
0.668297730 0.650629370 0.462605280
0.593073500 0.579275670 0.567780650
0.583861150 0.773660260 0.459649470
0.280651200 0.487233330 0.308399730
0.182828520 0.533045850 0.269573660
0.362338550 0.528147390 0.379395990
0.435186770 0.462473810 0.319328830
0.383890470 0.410000900 0.509151960
0.623321760 0.581508930 0.449336980
0.639831000 0.732818450 0.414852940
0.626845610 0.419156740 0.408383110
0.555825350 0.325662450 0.340841160
0.554021480 0.367184850 0.538867310
0.295403890 0.515397080 0.209160570
0.310685820 0.517096080 0.394061930
0.208089880 0.561529530 0.177345450
0.147160360 0.593220640 0.299381880
0.575480890 0.598533200 0.357314650
0.636037540 0.506021620 0.439307960
0.627207210 0.721595540 0.305538100
0.677270750 0.796329220 0.420353870
0.388830800 0.452034320 0.404652360
0.360995200 0.454383680 0.593331340
0.410090940 0.554538690 0.228028300
0.577397020 0.378762460 0.432054380
0.590218270 0.383802490 0.620986050
0.589763560 0.260816620 0.300682330
0.218781520 0.495424420 0.409343180
0.239286140 0.573623720 0.373051280
0.271714390 0.540649790 0.178456400
0.277322500 0.370164040 0.369488540
0.314605180 0.374564000 0.276916020
0.255973360 0.375729720 0.257933140
0.126067160 0.459090490 0.202151800
0.137056880 0.436130760 0.314658000
0.174631070 0.412283850 0.229089440
0.189298170 0.582481870 0.133399450
0.119743510 0.578495050 0.326043400
0.369977370 0.549950420 0.278965300
0.377524670 0.588432550 0.444325960
0.482514810 0.471646340 0.379671730
0.442913470 0.382212090 0.242823500
0.354548350 0.357969970 0.488313160
0.426292060 0.387096370 0.544623610
0.329302130 0.474195860 0.589798250
0.375574970 0.485972150 0.638473140
0.436390960 0.574458950 0.295024310
0.340582510 0.618514160 0.254568920
0.655857100 0.654230730 0.532091560
0.705159560 0.661255550 0.472747210
0.586309940 0.620734150 0.306264770
0.601617010 0.625382300 0.629945680
0.608356840 0.518177620 0.616403180
0.547539100 0.577191630 0.523493990
0.580514610 0.825023710 0.430398900
0.582676740 0.783174230 0.532704570
0.550489010 0.751905200 0.444142340
0.629603040 0.756077950 0.260417620
0.677983290 0.817059720 0.478689770
0.631891090 0.415404570 0.313541310
0.662799210 0.394796330 0.463575180
0.514259870 0.290887720 0.373133350
0.547129850 0.366726450 0.262467700
0.518240330 0.418919230 0.563062800
0.534288240 0.298559640 0.547088760
0.593090220 0.435500600 0.641377640
0.619300690 0.358767940 0.641006650
0.614454390 0.271991750 0.255850400
0.599038880 0.221126790 0.339353020
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)
0.22741584 0.52451471 0.34951661
0.28255487 0.39329942 0.30343622
0.15240179 0.45264959 0.25161395
0.66829773 0.65062937 0.46260528
0.59307350 0.57927567 0.56778065
0.58386115 0.77366026 0.45964947
0.28065120 0.48723333 0.30839973
0.18282852 0.53304585 0.26957366
0.36233855 0.52814739 0.37939599
0.43518677 0.46247381 0.31932883
0.38389047 0.41000090 0.50915196
0.62332176 0.58150893 0.44933698
0.63983100 0.73281845 0.41485294
0.62684561 0.41915674 0.40838311
0.55582535 0.32566245 0.34084116
0.55402148 0.36718485 0.53886731
0.29540389 0.51539708 0.20916057
0.31068582 0.51709608 0.39406193
0.20808988 0.56152953 0.17734545
0.14716036 0.59322064 0.29938188
0.57548089 0.59853320 0.35731465
0.63603754 0.50602162 0.43930796
0.62720721 0.72159554 0.30553810
0.67727075 0.79632922 0.42035387
0.38883080 0.45203432 0.40465236
0.36099520 0.45438368 0.59333134
0.41009094 0.55453869 0.22802830
0.57739702 0.37876246 0.43205438
0.59021827 0.38380249 0.62098605
0.58976356 0.26081662 0.30068233
0.21878152 0.49542442 0.40934318
0.23928614 0.57362372 0.37305128
0.27171439 0.54064979 0.17845640
0.27732250 0.37016404 0.36948854
0.31460518 0.37456400 0.27691602
0.25597336 0.37572972 0.25793314
0.12606716 0.45909049 0.20215180
0.13705688 0.43613076 0.31465800
0.17463107 0.41228385 0.22908944
0.18929817 0.58248187 0.13339945
0.11974351 0.57849505 0.32604340
0.36997737 0.54995042 0.27896530
0.37752467 0.58843255 0.44432596
0.48251481 0.47164634 0.37967173
0.44291347 0.38221209 0.24282350
0.35454835 0.35796997 0.48831316
0.42629206 0.38709637 0.54462361
0.32930213 0.47419586 0.58979825
0.37557497 0.48597215 0.63847314
0.43639096 0.57445895 0.29502431
0.34058251 0.61851416 0.25456892
0.65585710 0.65423073 0.53209156
0.70515956 0.66125555 0.47274721
0.58630994 0.62073415 0.30626477
0.60161701 0.62538230 0.62994568
0.60835684 0.51817762 0.61640318
0.54753910 0.57719163 0.52349399
0.58051461 0.82502371 0.43039890
0.58267674 0.78317423 0.53270457
0.55048901 0.75190520 0.44414234
0.62960304 0.75607795 0.26041762
0.67798329 0.81705972 0.47868977
0.63189109 0.41540457 0.31354131
0.66279921 0.39479633 0.46357518
0.51425987 0.29088772 0.37313335
0.54712985 0.36672645 0.26246770
0.51824033 0.41891923 0.56306280
0.53428824 0.29855964 0.54708876
0.59309022 0.43550060 0.64137764
0.61930069 0.35876794 0.64100665
0.61445439 0.27199175 0.25585040
0.59903888 0.22112679 0.33935302
position of ions in cartesian coordinates (Angst):
6.82247520 10.49029420 5.24274915
8.47664610 7.86598840 4.55154330
4.57205370 9.05299180 3.77420925
20.04893190 13.01258740 6.93907920
17.79220500 11.58551340 8.51670975
17.51583450 15.47320520 6.89474205
8.41953600 9.74466660 4.62599595
5.48485560 10.66091700 4.04360490
10.87015650 10.56294780 5.69093985
13.05560310 9.24947620 4.78993245
11.51671410 8.20001800 7.63727940
18.69965280 11.63017860 6.74005470
19.19493000 14.65636900 6.22279410
18.80536830 8.38313480 6.12574665
16.67476050 6.51324900 5.11261740
16.62064440 7.34369700 8.08300965
8.86211670 10.30794160 3.13740855
9.32057460 10.34192160 5.91092895
6.24269640 11.23059060 2.66018175
4.41481080 11.86441280 4.49072820
17.26442670 11.97066400 5.35971975
19.08112620 10.12043240 6.58961940
18.81621630 14.43191080 4.58307150
20.31812250 15.92658440 6.30530805
11.66492400 9.04068640 6.06978540
10.82985600 9.08767360 8.89997010
12.30272820 11.09077380 3.42042450
17.32191060 7.57524920 6.48081570
17.70654810 7.67604980 9.31479075
17.69290680 5.21633240 4.51023495
6.56344560 9.90848840 6.14014770
7.17858420 11.47247440 5.59576920
8.15143170 10.81299580 2.67684600
8.31967500 7.40328080 5.54232810
9.43815540 7.49128000 4.15374030
7.67920080 7.51459440 3.86899710
3.78201480 9.18180980 3.03227700
4.11170640 8.72261520 4.71987000
5.23893210 8.24567700 3.43634160
5.67894510 11.64963740 2.00099175
3.59230530 11.56990100 4.89065100
11.09932110 10.99900840 4.18447950
11.32574010 11.76865100 6.66488940
14.47544430 9.43292680 5.69507595
13.28740410 7.64424180 3.64235250
10.63645050 7.15939940 7.32469740
12.78876180 7.74192740 8.16935415
9.87906390 9.48391720 8.84697375
11.26724910 9.71944300 9.57709710
13.09172880 11.48917900 4.42536465
10.21747530 12.37028320 3.81853380
19.67571300 13.08461460 7.98137340
21.15478680 13.22511100 7.09120815
17.58929820 12.41468300 4.59397155
18.04851030 12.50764600 9.44918520
18.25070520 10.36355240 9.24604770
16.42617300 11.54383260 7.85240985
17.41543830 16.50047420 6.45598350
17.48030220 15.66348460 7.99056855
16.51467030 15.03810400 6.66213510
18.88809120 15.12155900 3.90626430
20.33949870 16.34119440 7.18034655
18.95673270 8.30809140 4.70311965
19.88397630 7.89592660 6.95362770
15.42779610 5.81775440 5.59700025
16.41389550 7.33452900 3.93701550
15.54720990 8.37838460 8.44594200
16.02864720 5.97119280 8.20633140
17.79270660 8.71001200 9.62066460
18.57902070 7.17535880 9.61509975
18.43363170 5.43983500 3.83775600
17.97116640 4.42253580 5.09029530
--------------------------------------------------------------------------------------------------------
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 563047. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2416
Maximum index for augmentation-charges 1425 (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) : 0.1403066E+04 (-0.4383027E+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 = 14607.67247268
-Hartree energ DENC = -20201.35348624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.15601426
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03499708
eigenvalues EBANDS = -1068.22388204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1403.06607377 eV
energy without entropy = 1403.10107085 energy(sigma->0) = 1403.07773946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1181659E+04 (-0.1107454E+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 = 14607.67247268
-Hartree energ DENC = -20201.35348624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.15601426
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01849617
eigenvalues EBANDS = -2249.93644184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.40700721 eV
energy without entropy = 221.38851104 energy(sigma->0) = 221.40084182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5598530E+03 (-0.5550025E+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 = 14607.67247268
-Hartree energ DENC = -20201.35348624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.15601426
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2809.78252769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.44597899 eV
energy without entropy = -338.45757480 energy(sigma->0) = -338.44984426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7103948E+02 (-0.7050002E+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 = 14607.67247268
-Hartree energ DENC = -20201.35348624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.15601426
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2880.82200681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48545811 eV
energy without entropy = -409.49705392 energy(sigma->0) = -409.48932338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1814480E+01 (-0.1807597E+01)
number of electron 183.9999958 magnetization
augmentation part 8.0031237 magnetization
Broyden mixing:
rms(total) = 0.40446E+01 rms(broyden)= 0.40421E+01
rms(prec ) = 0.42027E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20201.35348624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.15601426
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2882.63648634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29993765 eV
energy without entropy = -411.31153346 energy(sigma->0) = -411.30380292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4018266E+02 (-0.1557616E+02)
number of electron 183.9999958 magnetization
augmentation part 5.8962393 magnetization
Broyden mixing:
rms(total) = 0.21356E+01 rms(broyden)= 0.21343E+01
rms(prec ) = 0.21883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20606.54767482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.03380244
PAW double counting = 9622.43948028 -9476.43101015
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2456.53765345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.11728162 eV
energy without entropy = -371.12887743 energy(sigma->0) = -371.12114689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1667295E+01 (-0.5183899E+01)
number of electron 183.9999967 magnetization
augmentation part 5.9629341 magnetization
Broyden mixing:
rms(total) = 0.14252E+01 rms(broyden)= 0.14241E+01
rms(prec ) = 0.14940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
1.2110 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20690.04437823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.99336879
PAW double counting = 13216.64876180 -13070.82499266
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2376.14852057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.44998677 eV
energy without entropy = -369.46158260 energy(sigma->0) = -369.45385205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.2456622E+01 (-0.2262450E+01)
number of electron 183.9999959 magnetization
augmentation part 5.7277645 magnetization
Broyden mixing:
rms(total) = 0.89989E+00 rms(broyden)= 0.89883E+00
rms(prec ) = 0.94153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
1.5417 1.2301 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20757.62879271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.47591394
PAW double counting = 14856.98849878 -14711.44534594
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2309.30941261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.99336445 eV
energy without entropy = -367.00496026 energy(sigma->0) = -366.99722972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1370885E+01 (-0.4833748E+00)
number of electron 183.9999962 magnetization
augmentation part 5.8680453 magnetization
Broyden mixing:
rms(total) = 0.26584E+00 rms(broyden)= 0.26533E+00
rms(prec ) = 0.28318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.2069 1.0634 1.0634 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20811.11001357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.34654044
PAW double counting = 16305.37956981 -16159.88586386
entropy T*S EENTRO = 0.01159845
eigenvalues EBANDS = -2257.27848879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.62247925 eV
energy without entropy = -365.63407770 energy(sigma->0) = -365.62634540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2374746E+00 (-0.5767525E-01)
number of electron 183.9999962 magnetization
augmentation part 5.8323535 magnetization
Broyden mixing:
rms(total) = 0.95413E-01 rms(broyden)= 0.95365E-01
rms(prec ) = 0.11128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.2328 1.3361 1.0237 1.0237 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20864.28047811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.73970447
PAW double counting = 17071.80435290 -16926.41747174
entropy T*S EENTRO = 0.01161148
eigenvalues EBANDS = -2206.15690190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.38500462 eV
energy without entropy = -365.39661610 energy(sigma->0) = -365.38887511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4522551E-01 (-0.6978201E-02)
number of electron 183.9999962 magnetization
augmentation part 5.8204659 magnetization
Broyden mixing:
rms(total) = 0.64864E-01 rms(broyden)= 0.64848E-01
rms(prec ) = 0.78379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
2.1284 2.1284 0.4495 1.0606 1.0606 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20884.99298257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23592508
PAW double counting = 17101.82547728 -16956.38912136
entropy T*S EENTRO = 0.01162863
eigenvalues EBANDS = -2185.94488444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.33977910 eV
energy without entropy = -365.35140773 energy(sigma->0) = -365.34365531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2444544E-01 (-0.2213294E-02)
number of electron 183.9999962 magnetization
augmentation part 5.8206605 magnetization
Broyden mixing:
rms(total) = 0.31808E-01 rms(broyden)= 0.31783E-01
rms(prec ) = 0.45566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.4930 2.4930 0.4492 1.0791 1.0791 1.0633 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20903.63862451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50900077
PAW double counting = 17038.17489505 -16892.67390243
entropy T*S EENTRO = 0.01162562
eigenvalues EBANDS = -2167.61250643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.31533367 eV
energy without entropy = -365.32695928 energy(sigma->0) = -365.31920887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8947217E-02 (-0.1793929E-02)
number of electron 183.9999962 magnetization
augmentation part 5.8218410 magnetization
Broyden mixing:
rms(total) = 0.21480E-01 rms(broyden)= 0.21455E-01
rms(prec ) = 0.31697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.5714 2.5714 0.4492 1.1167 1.1167 1.0129 1.0129 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20920.55410063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.78217086
PAW double counting = 17005.28398222 -16859.74875401
entropy T*S EENTRO = 0.01163838
eigenvalues EBANDS = -2150.99550155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.30638645 eV
energy without entropy = -365.31802483 energy(sigma->0) = -365.31026591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5681650E-02 (-0.1269685E-02)
number of electron 183.9999962 magnetization
augmentation part 5.8170109 magnetization
Broyden mixing:
rms(total) = 0.20913E-01 rms(broyden)= 0.20885E-01
rms(prec ) = 0.28182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
2.6856 2.6856 1.3421 1.3421 1.0130 1.0130 0.4491 0.8626 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20929.66282744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88400563
PAW double counting = 16990.57492955 -16845.03489231
entropy T*S EENTRO = 0.01162808
eigenvalues EBANDS = -2141.99908989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.31206810 eV
energy without entropy = -365.32369618 energy(sigma->0) = -365.31594413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8957615E-02 (-0.7042150E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8178494 magnetization
Broyden mixing:
rms(total) = 0.10973E-01 rms(broyden)= 0.10947E-01
rms(prec ) = 0.16599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
3.0652 2.6259 1.9572 0.4490 1.0243 1.0243 1.0606 1.0606 1.0849 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20939.98516162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.98443205
PAW double counting = 16975.21126002 -16829.66019228
entropy T*S EENTRO = 0.01163376
eigenvalues EBANDS = -2131.79717592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.32102572 eV
energy without entropy = -365.33265947 energy(sigma->0) = -365.32490363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1035996E-01 (-0.3248725E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8165384 magnetization
Broyden mixing:
rms(total) = 0.62981E-02 rms(broyden)= 0.62942E-02
rms(prec ) = 0.10033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
4.8445 2.4643 2.3001 1.3668 0.4490 1.0914 1.0914 1.0166 1.0166 0.9074
0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20948.82062152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.06468245
PAW double counting = 16972.30329605 -16826.74583429
entropy T*S EENTRO = 0.01163161
eigenvalues EBANDS = -2123.05871824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.33138567 eV
energy without entropy = -365.34301728 energy(sigma->0) = -365.33526288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9084467E-02 (-0.3094390E-03)
number of electron 183.9999962 magnetization
augmentation part 5.8171420 magnetization
Broyden mixing:
rms(total) = 0.48336E-02 rms(broyden)= 0.48285E-02
rms(prec ) = 0.62808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
5.2746 2.4370 2.4370 1.4419 0.4490 1.0992 1.0992 1.1008 1.1008 0.9513
0.9513 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20956.63824917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.11294964
PAW double counting = 16965.84644878 -16820.28029253
entropy T*S EENTRO = 0.01163294
eigenvalues EBANDS = -2115.30713807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.34047014 eV
energy without entropy = -365.35210308 energy(sigma->0) = -365.34434779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6775816E-02 (-0.8928036E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8168109 magnetization
Broyden mixing:
rms(total) = 0.33186E-02 rms(broyden)= 0.33154E-02
rms(prec ) = 0.43586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
5.8305 2.5902 2.5902 0.4490 1.3687 1.3687 1.0773 1.0773 1.0129 1.0129
1.0713 0.7617 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20958.45700764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.11504705
PAW double counting = 16970.83108289 -16825.26524709
entropy T*S EENTRO = 0.01163294
eigenvalues EBANDS = -2113.49693237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.34724596 eV
energy without entropy = -365.35887889 energy(sigma->0) = -365.35112360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5507588E-02 (-0.3051313E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8168284 magnetization
Broyden mixing:
rms(total) = 0.22848E-02 rms(broyden)= 0.22840E-02
rms(prec ) = 0.29616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
6.8007 3.0477 2.4838 2.0459 1.3045 0.4490 0.9889 0.9889 1.0065 1.0065
0.9727 0.9727 0.9218 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20959.65919484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.11130690
PAW double counting = 16976.52305848 -16830.95727933
entropy T*S EENTRO = 0.01163320
eigenvalues EBANDS = -2112.29645623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.35275355 eV
energy without entropy = -365.36438674 energy(sigma->0) = -365.35663128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3681617E-02 (-0.1680949E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8166758 magnetization
Broyden mixing:
rms(total) = 0.14336E-02 rms(broyden)= 0.14333E-02
rms(prec ) = 0.19018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
7.2974 3.4974 2.3623 2.3623 0.4490 1.0565 1.0565 1.2890 1.2890 1.0099
1.0099 1.0040 1.0040 0.8781 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.40660491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.10679497
PAW double counting = 16978.20450371 -16832.63839531
entropy T*S EENTRO = 0.01163323
eigenvalues EBANDS = -2111.54854511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.35643516 eV
energy without entropy = -365.36806839 energy(sigma->0) = -365.36031290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2895209E-02 (-0.1904952E-04)
number of electron 183.9999962 magnetization
augmentation part 5.8166806 magnetization
Broyden mixing:
rms(total) = 0.97413E-03 rms(broyden)= 0.97329E-03
rms(prec ) = 0.12216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
7.5359 3.7747 2.4005 2.4005 1.7243 0.4490 1.0133 1.0133 1.2783 1.0083
1.0083 0.9882 0.9882 0.9563 0.9563 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.60601908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09896347
PAW double counting = 16977.79177311 -16832.22546870
entropy T*S EENTRO = 0.01163340
eigenvalues EBANDS = -2111.34439085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.35933037 eV
energy without entropy = -365.37096377 energy(sigma->0) = -365.36320817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1139094E-02 (-0.4971025E-05)
number of electron 183.9999962 magnetization
augmentation part 5.8166772 magnetization
Broyden mixing:
rms(total) = 0.73306E-03 rms(broyden)= 0.73263E-03
rms(prec ) = 0.89761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.9318 4.5338 2.6379 2.6379 1.9777 1.0732 1.0732 0.4490 1.2620 1.0029
1.0029 1.0232 1.0232 1.0117 0.8878 0.8878 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.71323460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09746258
PAW double counting = 16977.66161889 -16832.09532075
entropy T*S EENTRO = 0.01163315
eigenvalues EBANDS = -2111.23680700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36046946 eV
energy without entropy = -365.37210261 energy(sigma->0) = -365.36434718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7743988E-03 (-0.5096442E-05)
number of electron 183.9999962 magnetization
augmentation part 5.8167820 magnetization
Broyden mixing:
rms(total) = 0.58042E-03 rms(broyden)= 0.57955E-03
rms(prec ) = 0.65825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
8.0845 4.9826 2.6387 2.6052 2.0148 1.4755 1.0497 1.0497 0.4490 1.0354
1.0354 1.0485 1.0485 1.1048 0.9269 0.9269 0.8870 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.74786861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09551886
PAW double counting = 16977.10019451 -16831.53392433
entropy T*S EENTRO = 0.01163332
eigenvalues EBANDS = -2111.20097588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36124386 eV
energy without entropy = -365.37287719 energy(sigma->0) = -365.36512164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2117112E-03 (-0.6591473E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8166872 magnetization
Broyden mixing:
rms(total) = 0.27170E-03 rms(broyden)= 0.27156E-03
rms(prec ) = 0.34307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
8.2782 5.1535 2.7263 2.7263 1.8226 1.8226 1.0778 1.0778 0.4490 1.0332
1.0332 1.1582 1.1582 1.0013 1.0013 0.6122 0.9543 0.8733 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.78406601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09589119
PAW double counting = 16977.21343335 -16831.64730402
entropy T*S EENTRO = 0.01163331
eigenvalues EBANDS = -2111.16522166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36145557 eV
energy without entropy = -365.37308888 energy(sigma->0) = -365.36533334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1480129E-03 (-0.6501516E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8166724 magnetization
Broyden mixing:
rms(total) = 0.27486E-03 rms(broyden)= 0.27466E-03
rms(prec ) = 0.31701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
8.3737 5.5117 2.7718 2.6294 2.1223 2.1223 1.0426 1.0426 0.4490 1.2989
1.0665 1.0665 1.0566 1.0566 0.6121 0.9301 0.9301 0.9942 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.79658983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09547809
PAW double counting = 16976.85722167 -16831.29109889
entropy T*S EENTRO = 0.01163333
eigenvalues EBANDS = -2111.15242624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36160359 eV
energy without entropy = -365.37323691 energy(sigma->0) = -365.36548136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8402030E-04 (-0.2757145E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8166413 magnetization
Broyden mixing:
rms(total) = 0.16390E-03 rms(broyden)= 0.16366E-03
rms(prec ) = 0.19678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
8.5955 5.9059 3.2162 2.5023 2.4194 1.9738 1.0984 1.0984 0.4490 1.0880
1.0880 1.2175 1.2175 1.0513 1.0513 0.6121 1.0386 1.0386 0.8951 0.8951
0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.81047681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09563165
PAW double counting = 16977.02085563 -16831.45475042
entropy T*S EENTRO = 0.01163328
eigenvalues EBANDS = -2111.13875920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36168761 eV
energy without entropy = -365.37332089 energy(sigma->0) = -365.36556537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5637959E-04 (-0.2996746E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8166676 magnetization
Broyden mixing:
rms(total) = 0.13353E-03 rms(broyden)= 0.13334E-03
rms(prec ) = 0.15007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
8.7065 6.1105 3.6661 2.4800 2.4800 1.8626 1.5017 1.5017 1.0761 1.0761
1.1252 1.1252 0.4490 1.0714 1.0714 0.6121 0.9807 0.9807 0.9610 0.9610
0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.81839754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09558636
PAW double counting = 16976.94721073 -16831.38105067
entropy T*S EENTRO = 0.01163332
eigenvalues EBANDS = -2111.13090446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36174399 eV
energy without entropy = -365.37337731 energy(sigma->0) = -365.36562176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2564926E-04 (-0.1354437E-06)
number of electron 183.9999962 magnetization
augmentation part 5.8166631 magnetization
Broyden mixing:
rms(total) = 0.99874E-04 rms(broyden)= 0.99777E-04
rms(prec ) = 0.11159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
8.7119 6.4703 3.9154 2.5907 2.5907 1.8885 1.8885 1.1136 1.1136 1.1545
1.1545 0.4490 1.0560 1.0560 1.1127 1.1127 1.0025 1.0025 0.6121 0.9569
0.8769 0.8769 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.81934224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09546361
PAW double counting = 16976.85640763 -16831.29020884
entropy T*S EENTRO = 0.01163329
eigenvalues EBANDS = -2111.12990135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36176964 eV
energy without entropy = -365.37340292 energy(sigma->0) = -365.36564740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1286969E-04 (-0.7243354E-07)
number of electron 183.9999962 magnetization
augmentation part 5.8166703 magnetization
Broyden mixing:
rms(total) = 0.58574E-04 rms(broyden)= 0.58513E-04
rms(prec ) = 0.66212E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
8.7693 6.5509 4.2002 2.5688 2.5688 1.9686 1.5356 1.5356 1.1553 1.1553
1.1123 1.1123 0.4490 1.0937 1.0937 0.6121 1.0803 1.0803 0.9380 0.9380
1.0003 1.0003 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.82039782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09545517
PAW double counting = 16976.87782782 -16831.31163817
entropy T*S EENTRO = 0.01163330
eigenvalues EBANDS = -2111.12884109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36178251 eV
energy without entropy = -365.37341581 energy(sigma->0) = -365.36566027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6668521E-05 (-0.3190505E-07)
number of electron 183.9999962 magnetization
augmentation part 5.8166703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14607.67247268
-Hartree energ DENC = -20960.82394467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09556195
PAW double counting = 16976.89569498 -16831.32952061
entropy T*S EENTRO = 0.01163330
eigenvalues EBANDS = -2111.12539239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.36178917 eV
energy without entropy = -365.37342248 energy(sigma->0) = -365.36566694
--------------------------------------------------------------------------------------------------------
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 -57.4060 2 -57.6636 3 -57.9234 4 -58.3270 5 -59.2058
6 -57.6927 7 -93.3140 8 -93.3231 9 -94.0510 10 -94.5160
11 -93.1675 12 -94.0055 13 -93.8257 14 -93.7995 15 -93.4201
16 -93.1368 17 -79.5697 18 -80.2962 19 -80.3744 20 -80.0787
21 -78.9536 22 -79.8957 23 -79.8679 24 -80.0557 25 -72.5911
26 -72.6768 27 -73.2992 28 -72.5071 29 -72.6175 30 -72.6735
31 -41.7276 32 -41.5339 33 -43.5015 34 -41.3513 35 -41.2931
36 -41.4214 37 -41.8046 38 -41.7870 39 -41.7307 40 -44.7737
41 -44.6463 42 -41.6417 43 -39.8362 44 -40.1927 45 -39.6707
46 -40.5610 47 -40.4603 48 -43.1600 49 -43.2703 50 -41.3097
51 -38.7915 52 -42.1020 53 -41.9555 54 -43.4966 55 -40.7979
56 -40.6025 57 -40.5239 58 -41.1528 59 -41.1583 60 -41.0228
61 -44.3262 62 -44.5272 63 -40.9653 64 -40.5258 65 -40.2899
66 -40.4482 67 -39.6873 68 -40.2321 69 -42.7160 70 -43.0080
71 -43.2442 72 -43.2907
E-fermi : -3.7370 XC(G=0): -1.0585 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9584 2.00000
2 -24.7781 2.00000
3 -24.5521 2.00000
4 -24.3771 2.00000
5 -24.0218 2.00000
6 -23.8866 2.00000
7 -23.8520 2.00000
8 -22.7779 2.00000
9 -20.8244 2.00000
10 -20.7328 2.00000
11 -20.5332 2.00000
12 -19.8976 2.00000
13 -19.8294 2.00000
14 -17.9949 2.00000
15 -17.2887 2.00000
16 -17.1298 2.00000
17 -16.7661 2.00000
18 -16.3871 2.00000
19 -16.2680 2.00000
20 -14.9261 2.00000
21 -13.6866 2.00000
22 -13.6210 2.00000
23 -13.4469 2.00000
24 -13.2424 2.00000
25 -13.0649 2.00000
26 -12.8900 2.00000
27 -12.4808 2.00000
28 -12.4350 2.00000
29 -12.2295 2.00000
30 -12.0252 2.00000
31 -11.6845 2.00000
32 -11.5948 2.00000
33 -11.3871 2.00000
34 -11.3156 2.00000
35 -11.2589 2.00000
36 -10.9648 2.00000
37 -10.4899 2.00000
38 -10.3112 2.00000
39 -10.2949 2.00000
40 -10.1418 2.00000
41 -9.9619 2.00000
42 -9.9336 2.00000
43 -9.7808 2.00000
44 -9.7590 2.00000
45 -9.6321 2.00000
46 -9.5169 2.00000
47 -9.4661 2.00000
48 -9.4592 2.00000
49 -9.2085 2.00000
50 -9.1415 2.00000
51 -9.0617 2.00000
52 -8.9770 2.00000
53 -8.9103 2.00000
54 -8.8713 2.00000
55 -8.7906 2.00000
56 -8.7399 2.00000
57 -8.7307 2.00000
58 -8.6357 2.00000
59 -8.5404 2.00000
60 -8.5265 2.00000
61 -8.3504 2.00000
62 -8.2354 2.00000
63 -8.1241 2.00000
64 -8.0006 2.00000
65 -7.9708 2.00000
66 -7.9316 2.00000
67 -7.7674 2.00000
68 -7.7489 2.00000
69 -7.7168 2.00000
70 -7.6017 2.00000
71 -7.5448 2.00000
72 -7.4695 2.00000
73 -7.4561 2.00000
74 -7.3423 2.00000
75 -7.2074 2.00000
76 -7.1432 2.00000
77 -7.0530 2.00000
78 -7.0044 2.00000
79 -6.8898 2.00000
80 -6.7261 2.00000
81 -6.6079 2.00000
82 -6.4096 2.00000
83 -6.3246 2.00000
84 -6.2938 2.00000
85 -6.0682 2.00000
86 -5.9402 2.00000
87 -5.9112 2.00000
88 -5.7647 2.00000
89 -5.7122 2.00000
90 -5.6893 2.00000
91 -5.6595 2.00000
92 -3.9054 2.00004
93 -3.0878 -0.00004
94 -2.2606 -0.00000
95 -1.5522 -0.00000
96 -1.2307 -0.00000
97 -0.7896 -0.00000
98 -0.7341 -0.00000
99 -0.6092 -0.00000
100 -0.5567 -0.00000
101 -0.4219 -0.00000
102 -0.4073 -0.00000
103 -0.2541 -0.00000
104 -0.1518 -0.00000
105 0.0138 -0.00000
106 0.0244 -0.00000
107 0.0583 -0.00000
108 0.1172 -0.00000
109 0.2246 -0.00000
110 0.2951 -0.00000
111 0.3122 -0.00000
112 0.3184 -0.00000
113 0.3695 -0.00000
114 0.3996 -0.00000
115 0.4394 -0.00000
116 0.4618 -0.00000
117 0.5089 -0.00000
118 0.6022 -0.00000
119 0.6217 -0.00000
120 0.6560 -0.00000
121 0.6760 -0.00000
122 0.7344 -0.00000
123 0.7373 -0.00000
124 0.7670 -0.00000
125 0.8036 -0.00000
126 0.8356 -0.00000
127 0.8590 -0.00000
128 0.9222 -0.00000
129 0.9521 -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
10.172 13.525 0.001 0.003 0.000 -0.002 -0.010 -0.001
13.525 17.984 0.001 0.004 0.000 -0.003 -0.013 -0.001
0.001 0.001 -4.305 0.002 -0.003 8.423 -0.003 0.006
0.003 0.004 0.002 -4.304 0.000 -0.003 8.420 -0.000
0.000 0.000 -0.003 0.000 -4.299 0.006 -0.000 8.410
-0.002 -0.003 8.423 -0.003 0.006 -18.612 0.006 -0.011
-0.010 -0.013 -0.003 8.420 -0.000 0.006 -18.607 0.001
-0.001 -0.001 0.006 -0.000 8.410 -0.011 0.001 -18.588
total augmentation occupancy for first ion, spin component: 1
7.544 -3.240 0.077 0.157 0.013 0.011 0.026 0.004
-3.240 1.419 -0.050 -0.132 -0.012 -0.005 -0.015 -0.003
0.077 -0.050 1.598 -0.010 -0.002 0.139 -0.005 0.007
0.157 -0.132 -0.010 1.616 0.043 -0.005 0.137 0.003
0.013 -0.012 -0.002 0.043 1.667 0.007 0.003 0.130
0.011 -0.005 0.139 -0.005 0.007 0.012 -0.001 0.001
0.026 -0.015 -0.005 0.137 0.003 -0.001 0.012 0.000
0.004 -0.003 0.007 0.003 0.130 0.001 0.000 0.011
------------------------ 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 3973.58775 4220.78278 6413.28964 392.90186 -606.62003 1144.57879
Hartree 5977.68061 6465.85903 8517.28160 372.15057 -520.49049 1080.92385
E(xc) -713.86745 -714.18137 -713.34461 -0.07724 -0.40358 0.05884
Local -11935.35307-12697.43640-16878.92447 -766.52175 1097.86651 -2223.22857
n-local -46.74367 -49.72438 -50.80689 1.05464 0.51446 4.41547
augment 9.28731 10.28004 7.51548 -0.33518 1.71854 -0.73676
Kinetic 2700.71980 2716.08024 2654.21131 2.00439 27.29866 -17.14129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9259641 -35.5773145 -38.0152125 1.1772927 -0.1159243 -11.1296707
in kB -3.9032536 -6.3334630 -6.7674569 0.2095813 -0.0206368 -1.9813007
external PRESSURE = -5.6680578 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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-.187E+02 -.461E+02 -.571E+02 0.189E+02 0.496E+02 0.582E+02 -.390E+00 -.553E+01 -.171E+01 0.133E-04 -.748E-05 -.193E-04
-.771E+02 0.517E+02 -.483E+02 0.813E+02 -.543E+02 0.497E+02 -.536E+01 0.309E+01 -.196E+01 0.213E-04 -.116E-04 -.189E-04
-.693E+02 0.111E+02 0.651E+02 0.741E+02 -.970E+01 -.696E+02 -.500E+01 -.149E+01 0.470E+01 0.201E-04 0.349E-04 -.762E-05
-.340E+02 0.844E+02 -.292E+02 0.358E+02 -.898E+02 0.331E+02 -.186E+01 0.558E+01 -.397E+01 0.617E-07 0.186E-04 0.190E-04
-----------------------------------------------------------------------------------------------
0.146E+02 -.565E+02 -.143E+02 0.853E-13 -.853E-13 -.213E-12 -.147E+02 0.565E+02 0.144E+02 0.474E-03 -.181E-02 -.488E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.82248 10.49029 5.24275 0.460322 -0.255321 0.148283
8.47665 7.86599 4.55154 0.075107 0.057923 0.091297
4.57205 9.05299 3.77421 0.084757 0.025691 0.118954
20.04893 13.01259 6.93908 -1.665405 1.396992 0.248177
17.79221 11.58551 8.51671 -0.696390 -0.358136 0.997859
17.51583 15.47321 6.89474 -0.026060 0.143706 0.415797
8.41954 9.74467 4.62600 -1.098037 -0.305689 -0.017783
5.48486 10.66092 4.04360 -0.544703 0.302441 -0.163642
10.87016 10.56295 5.69094 1.820024 1.876399 2.862765
13.05560 9.24948 4.78993 0.472418 -1.719495 -0.620845
11.51671 8.20002 7.63728 0.773715 1.328238 -0.547897
18.69965 11.63018 6.74005 -2.321235 1.805437 -0.302375
19.19493 14.65637 6.22279 -0.813878 0.863629 -0.961146
18.80537 8.38313 6.12575 -0.168708 2.613151 1.629979
16.67476 6.51325 5.11262 0.506180 -0.398010 0.773015
16.62064 7.34370 8.08301 -1.016326 0.609775 -0.313325
8.86212 10.30794 3.13741 -0.245064 -0.215762 0.098638
9.32057 10.34192 5.91093 -1.225608 -0.605012 -0.334105
6.24270 11.23059 2.66018 0.069886 -0.220351 0.228353
4.41481 11.86441 4.49073 0.241551 0.006678 -0.341544
17.26443 11.97066 5.35972 1.785877 -1.421354 4.193746
19.08113 10.12043 6.58962 0.172170 -4.187950 -1.440932
18.81622 14.43191 4.58307 0.596323 -0.439349 0.669725
20.31812 15.92658 6.30531 -0.292266 -0.706972 -0.060036
11.66492 9.04069 6.06979 1.892562 1.448482 -2.290163
10.82986 9.08767 8.89997 -1.249439 1.445845 1.044335
12.30273 11.09077 3.42042 2.653023 -2.350239 6.406230
17.32191 7.57525 6.48082 -0.755190 -0.907064 -0.941793
17.70655 7.67605 9.31479 2.300763 1.555092 2.150720
17.69291 5.21633 4.51023 0.024703 0.517418 0.160611
6.56345 9.90849 6.14015 -0.213704 0.012977 0.010204
7.17858 11.47247 5.59577 -0.202807 0.062765 -0.045885
8.15143 10.81300 2.67685 0.176604 -0.009598 0.172780
8.31967 7.40328 5.54233 -0.003860 0.058956 -0.129541
9.43816 7.49128 4.15374 -0.147552 0.126176 0.058191
7.67920 7.51459 3.86900 0.134869 0.041329 0.115352
3.78201 9.18181 3.03228 -0.248837 -0.080326 -0.202883
4.11171 8.72262 4.71987 -0.032228 -0.009444 -0.041357
5.23893 8.24568 3.43634 0.002215 0.043116 -0.030199
5.67895 11.64964 2.00099 -0.174839 0.191469 -0.280127
3.59231 11.56990 4.89065 -0.432899 -0.061728 0.186252
11.09932 10.99901 4.18448 1.492414 1.700113 -2.601540
11.32574 11.76865 6.66489 -0.260619 -1.234122 -1.095301
14.47544 9.43293 5.69508 -1.607777 -0.072030 -1.276039
13.28740 7.64424 3.64235 -0.389574 2.299453 1.716412
10.63645 7.15940 7.32470 -1.160450 -1.508607 -0.304841
12.78876 7.74193 8.16935 0.724883 -0.204742 -0.055596
9.87906 9.48392 8.84697 0.167196 -0.579364 -0.361109
11.26725 9.71944 9.57710 0.636014 -0.451096 -0.324767
13.09173 11.48918 4.42536 -2.581818 -0.492739 -3.196778
10.21748 12.37028 3.81853 -0.045349 -0.648563 0.988006
19.67571 13.08461 7.98137 0.273126 0.324983 0.287435
21.15479 13.22511 7.09121 -0.925453 -0.879529 -0.986259
17.58930 12.41468 4.59397 0.902009 1.044444 -1.251215
18.04851 12.50765 9.44919 -1.338667 -2.540550 -2.997687
18.25071 10.36355 9.24605 -1.668352 3.456254 -2.343788
16.42617 11.54383 7.85241 3.474053 -0.012313 2.718189
17.41544 16.50047 6.45598 0.547459 -0.476913 -0.027430
17.48030 15.66348 7.99057 0.228640 -0.200322 -0.177650
16.51467 15.03810 6.66214 0.752676 -0.457209 -0.077149
18.88809 15.12156 3.90626 0.102812 0.147518 0.296738
20.33950 16.34119 7.18035 0.083119 0.199199 0.097851
18.95673 8.30809 4.70312 0.279300 -0.049205 -1.043204
19.88398 7.89593 6.95363 0.654896 -0.548186 0.200235
15.42780 5.81775 5.59700 0.276761 0.330916 0.125447
16.41390 7.33453 3.93702 -0.046008 0.406110 -0.348100
15.54721 8.37838 8.44594 0.273607 -0.443551 -0.540050
16.02865 5.97119 8.20633 0.201918 0.072064 -0.182249
17.79271 8.71001 9.62066 -0.284112 -2.010985 -0.543261
18.57902 7.17536 9.61510 -1.124572 0.446363 -0.557720
18.43363 5.43983 3.83776 -0.203217 -0.054734 0.192099
17.97117 4.42254 5.09030 -0.102953 0.155458 -0.046363
-----------------------------------------------------------------------------------
total drift: -0.019515 0.012371 0.014570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -365.3617891750 eV
energy without entropy= -365.3734224758 energy(sigma->0) = -365.36566694
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.520 0.014 2.208
2 0.670 1.494 0.017 2.180
3 0.672 1.509 0.017 2.199
4 0.668 1.413 0.013 2.094
5 0.664 1.172 0.007 1.842
6 0.667 1.450 0.016 2.134
7 0.673 0.962 0.324 1.959
8 0.676 0.978 0.327 1.982
9 0.681 0.925 0.295 1.902
10 0.707 0.704 0.090 1.501
11 0.689 1.013 0.249 1.951
12 0.664 0.847 0.275 1.786
13 0.662 0.869 0.266 1.797
14 0.682 0.932 0.227 1.841
15 0.679 0.946 0.205 1.831
16 0.679 0.983 0.247 1.908
17 1.245 2.945 0.010 4.200
18 1.257 2.960 0.008 4.226
19 1.242 2.955 0.010 4.208
20 1.246 2.946 0.011 4.203
21 1.258 2.852 0.010 4.119
22 1.239 2.949 0.005 4.193
23 1.238 2.946 0.009 4.193
24 1.249 2.926 0.011 4.186
25 0.984 2.113 0.006 3.103
26 0.965 2.236 0.013 3.215
27 1.112 1.699 0.006 2.817
28 0.975 2.161 0.006 3.142
29 0.962 2.209 0.012 3.183
30 0.964 2.213 0.014 3.191
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.145 0.006 0.000 0.151
34 0.161 0.002 0.000 0.163
35 0.159 0.002 0.000 0.162
36 0.160 0.002 0.000 0.163
37 0.163 0.002 0.000 0.166
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.158 0.006 0.000 0.165
42 0.126 0.002 0.000 0.128
43 0.137 0.000 0.000 0.138
44 0.128 0.000 0.000 0.128
45 0.113 0.000 0.000 0.113
46 0.164 0.001 0.000 0.165
47 0.155 0.001 0.000 0.156
48 0.158 0.004 0.000 0.162
49 0.158 0.004 0.000 0.162
50 0.116 0.001 0.000 0.117
51 0.109 0.000 0.000 0.109
52 0.160 0.002 0.000 0.162
53 0.149 0.002 0.000 0.151
54 0.164 0.007 0.001 0.172
55 0.126 0.001 0.000 0.127
56 0.116 0.000 0.000 0.116
57 0.110 0.000 0.000 0.110
58 0.158 0.002 0.000 0.160
59 0.161 0.002 0.000 0.163
60 0.158 0.002 0.000 0.160
61 0.153 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.158 0.001 0.000 0.159
64 0.157 0.001 0.000 0.158
65 0.148 0.001 0.000 0.149
66 0.154 0.001 0.000 0.155
67 0.147 0.001 0.000 0.148
68 0.150 0.001 0.000 0.151
69 0.145 0.003 0.000 0.148
70 0.152 0.003 0.000 0.156
71 0.159 0.004 0.000 0.163
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.00 53.92 2.72 89.64
total amount of memory used by VASP MPI-rank0 563047. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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): 694.915
User time (sec): 610.508
System time (sec): 84.406
Elapsed time (sec): 695.011
Maximum memory used (kb): 1292968.
Average memory used (kb): N/A
Minor page faults: 356568
Major page faults: 0
Voluntary context switches: 11965