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 14:21:15
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 0.217 0.526 0.331- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.270 0.396 0.281- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.139 0.455 0.231- 37 1.11 39 1.11 38 1.11 8 1.88
4 0.639 0.647 0.483- 52 1.11 53 1.19 13 1.81 12 1.89
5 0.544 0.583 0.482- 56 1.06 55 1.16 57 1.19 12 1.93
6 0.593 0.776 0.483- 58 1.09 60 1.09 59 1.10 13 1.79
7 0.271 0.488 0.288- 17 1.65 18 1.66 2 1.85 1 1.88
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.88
9 0.363 0.539 0.367- 43 1.45 42 1.49 18 1.71 25 1.79
10 0.454 0.474 0.369- 45 1.44 44 1.60 25 1.81 27 1.83
11 0.377 0.421 0.492- 47 1.48 46 1.51 26 1.72 25 1.73
12 0.604 0.576 0.435- 22 1.67 21 1.72 4 1.89 5 1.93
13 0.638 0.730 0.435- 24 1.62 23 1.65 6 1.79 4 1.81
14 0.633 0.420 0.431- 64 1.45 63 1.52 22 1.65 28 1.72
15 0.570 0.322 0.363- 65 1.50 66 1.53 28 1.66 30 1.72
16 0.563 0.369 0.557- 67 1.46 68 1.51 29 1.69 28 1.80
17 0.284 0.523 0.192- 33 0.98 7 1.65
18 0.310 0.507 0.362- 7 1.66 9 1.71
19 0.195 0.561 0.154- 40 0.95 8 1.68
20 0.135 0.596 0.276- 41 0.96 8 1.67
21 0.602 0.583 0.321- 54 1.03 12 1.72
22 0.621 0.498 0.455- 14 1.65 12 1.67
23 0.637 0.713 0.327- 61 0.97 13 1.65
24 0.686 0.763 0.454- 62 1.00 13 1.62
25 0.397 0.474 0.411- 11 1.73 9 1.79 10 1.81
26 0.348 0.462 0.575- 49 1.02 48 1.03 11 1.72
27 0.484 0.554 0.366- 50 0.94 51 1.20 10 1.83
28 0.587 0.370 0.447- 15 1.66 14 1.72 16 1.80
29 0.598 0.387 0.642- 69 1.01 70 1.01 16 1.69
30 0.603 0.259 0.323- 72 1.02 71 1.02 15 1.72
31 0.206 0.498 0.389- 1 1.10
32 0.225 0.577 0.354- 1 1.11
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.374 0.347- 2 1.10
35 0.302 0.378 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.09
37 0.113 0.461 0.181- 3 1.11
38 0.124 0.437 0.294- 3 1.11
39 0.162 0.415 0.208- 3 1.11
40 0.177 0.584 0.112- 19 0.95
41 0.107 0.584 0.302- 20 0.96
42 0.376 0.558 0.274- 9 1.49
43 0.362 0.597 0.426- 9 1.45
44 0.478 0.417 0.423- 10 1.60
45 0.455 0.466 0.274- 10 1.44
46 0.346 0.372 0.447- 11 1.51
47 0.418 0.388 0.526- 11 1.48
48 0.316 0.475 0.562- 26 1.03
49 0.366 0.489 0.618- 26 1.02
50 0.504 0.569 0.323- 27 0.94
51 0.483 0.576 0.441- 27 1.20
52 0.636 0.641 0.556- 4 1.11
53 0.670 0.614 0.462- 4 1.19
54 0.615 0.628 0.302- 21 1.03
55 0.541 0.568 0.556- 5 1.16
56 0.528 0.545 0.445- 5 1.06
57 0.530 0.638 0.471- 5 1.19
58 0.593 0.826 0.452- 6 1.09
59 0.595 0.781 0.555- 6 1.10
60 0.562 0.751 0.467- 6 1.09
61 0.644 0.753 0.292- 23 0.97
62 0.688 0.802 0.497- 24 1.00
63 0.645 0.419 0.333- 14 1.52
64 0.672 0.402 0.484- 14 1.45
65 0.527 0.291 0.394- 15 1.50
66 0.560 0.365 0.281- 15 1.53
67 0.526 0.417 0.560- 16 1.46
68 0.546 0.298 0.566- 16 1.51
69 0.605 0.435 0.657- 29 1.01
70 0.625 0.357 0.654- 29 1.01
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.222 0.365- 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)
0.217296430 0.526142450 0.330695380
0.269633810 0.395983590 0.281236890
0.139354190 0.455220030 0.231479430
0.638899890 0.646584350 0.482879170
0.544436800 0.583395320 0.482036920
0.592681550 0.776375560 0.482724450
0.270562550 0.488478010 0.288271930
0.171048370 0.535102580 0.249824100
0.362700560 0.539209080 0.366863560
0.453663170 0.474369150 0.368671790
0.376972020 0.420624080 0.492410360
0.604022590 0.576310510 0.435154350
0.637708780 0.729663600 0.435217460
0.633241740 0.419613970 0.431419440
0.569901980 0.322454230 0.362908390
0.562982440 0.369432640 0.556919110
0.284434900 0.523218220 0.192141440
0.309831070 0.507422290 0.361745190
0.195343870 0.560592940 0.154428410
0.135224950 0.596308000 0.275644270
0.601631010 0.582510400 0.320671890
0.621007050 0.498306930 0.455023800
0.636609260 0.713245500 0.327388220
0.685880590 0.763266070 0.454209830
0.397072810 0.473884730 0.411375480
0.347976710 0.461611560 0.574992250
0.483822110 0.553934240 0.366278010
0.586909750 0.370066550 0.446905490
0.598386510 0.386526620 0.641769160
0.603240950 0.259246680 0.323454160
0.205788660 0.497541190 0.389265640
0.225312410 0.577150280 0.354477070
0.258818410 0.542603030 0.160591150
0.264696950 0.373551970 0.347366600
0.301522750 0.377595260 0.254822150
0.243177880 0.379022760 0.237063670
0.112667600 0.460971310 0.181164690
0.123895120 0.437056980 0.294064690
0.162197890 0.415435890 0.207904100
0.177471230 0.583578230 0.112036690
0.107376850 0.584302410 0.302128160
0.375908330 0.557875130 0.274090240
0.361690580 0.596915290 0.425778690
0.478301720 0.416692620 0.423361790
0.455111130 0.466324160 0.273650210
0.346016770 0.372239680 0.446664340
0.417986050 0.387871650 0.526093570
0.315602670 0.474973480 0.561692160
0.366310890 0.489274470 0.618326070
0.504039620 0.569451660 0.323048570
0.482612500 0.576310900 0.440687450
0.635820340 0.640625260 0.556169420
0.670294840 0.614018860 0.462279150
0.614749760 0.628096610 0.302160220
0.541300740 0.567894910 0.555997930
0.528160640 0.545146840 0.445277010
0.530106360 0.638393090 0.471294970
0.592666830 0.825733390 0.452284390
0.594753800 0.781473590 0.555473940
0.561637660 0.750925240 0.466639240
0.643808400 0.752685200 0.292110440
0.687943440 0.801800790 0.496996230
0.645108410 0.418615220 0.333247160
0.672140950 0.402278020 0.484458900
0.527093480 0.290909730 0.393768900
0.559967540 0.364935580 0.280813530
0.526050470 0.416586260 0.560124330
0.546322660 0.298292960 0.566435380
0.604707290 0.434625220 0.657036850
0.625015120 0.356753470 0.654411670
0.628101880 0.270157260 0.279112350
0.612942790 0.221517280 0.364698080
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)
0.21729643 0.52614245 0.33069538
0.26963381 0.39598359 0.28123689
0.13935419 0.45522003 0.23147943
0.63889989 0.64658435 0.48287917
0.54443680 0.58339532 0.48203692
0.59268155 0.77637556 0.48272445
0.27056255 0.48847801 0.28827193
0.17104837 0.53510258 0.24982410
0.36270056 0.53920908 0.36686356
0.45366317 0.47436915 0.36867179
0.37697202 0.42062408 0.49241036
0.60402259 0.57631051 0.43515435
0.63770878 0.72966360 0.43521746
0.63324174 0.41961397 0.43141944
0.56990198 0.32245423 0.36290839
0.56298244 0.36943264 0.55691911
0.28443490 0.52321822 0.19214144
0.30983107 0.50742229 0.36174519
0.19534387 0.56059294 0.15442841
0.13522495 0.59630800 0.27564427
0.60163101 0.58251040 0.32067189
0.62100705 0.49830693 0.45502380
0.63660926 0.71324550 0.32738822
0.68588059 0.76326607 0.45420983
0.39707281 0.47388473 0.41137548
0.34797671 0.46161156 0.57499225
0.48382211 0.55393424 0.36627801
0.58690975 0.37006655 0.44690549
0.59838651 0.38652662 0.64176916
0.60324095 0.25924668 0.32345416
0.20578866 0.49754119 0.38926564
0.22531241 0.57715028 0.35447707
0.25881841 0.54260303 0.16059115
0.26469695 0.37355197 0.34736660
0.30152275 0.37759526 0.25482215
0.24317788 0.37902276 0.23706367
0.11266760 0.46097131 0.18116469
0.12389512 0.43705698 0.29406469
0.16219789 0.41543589 0.20790410
0.17747123 0.58357823 0.11203669
0.10737685 0.58430241 0.30212816
0.37590833 0.55787513 0.27409024
0.36169058 0.59691529 0.42577869
0.47830172 0.41669262 0.42336179
0.45511113 0.46632416 0.27365021
0.34601677 0.37223968 0.44666434
0.41798605 0.38787165 0.52609357
0.31560267 0.47497348 0.56169216
0.36631089 0.48927447 0.61832607
0.50403962 0.56945166 0.32304857
0.48261250 0.57631090 0.44068745
0.63582034 0.64062526 0.55616942
0.67029484 0.61401886 0.46227915
0.61474976 0.62809661 0.30216022
0.54130074 0.56789491 0.55599793
0.52816064 0.54514684 0.44527701
0.53010636 0.63839309 0.47129497
0.59266683 0.82573339 0.45228439
0.59475380 0.78147359 0.55547394
0.56163766 0.75092524 0.46663924
0.64380840 0.75268520 0.29211044
0.68794344 0.80180079 0.49699623
0.64510841 0.41861522 0.33324716
0.67214095 0.40227802 0.48445890
0.52709348 0.29090973 0.39376890
0.55996754 0.36493558 0.28081353
0.52605047 0.41658626 0.56012433
0.54632266 0.29829296 0.56643538
0.60470729 0.43462522 0.65703685
0.62501512 0.35675347 0.65441167
0.62810188 0.27015726 0.27911235
0.61294279 0.22151728 0.36469808
position of ions in cartesian coordinates (Angst):
6.51889290 10.52284900 4.96043070
8.08901430 7.91967180 4.21855335
4.18062570 9.10440060 3.47219145
19.16699670 12.93168700 7.24318755
16.33310400 11.66790640 7.23055380
17.78044650 15.52751120 7.24086675
8.11687650 9.76956020 4.32407895
5.13145110 10.70205160 3.74736150
10.88101680 10.78418160 5.50295340
13.60989510 9.48738300 5.53007685
11.30916060 8.41248160 7.38615540
18.12067770 11.52621020 6.52731525
19.13126340 14.59327200 6.52826190
18.99725220 8.39227940 6.47129160
17.09705940 6.44908460 5.44362585
16.88947320 7.38865280 8.35378665
8.53304700 10.46436440 2.88212160
9.29493210 10.14844580 5.42617785
5.86031610 11.21185880 2.31642615
4.05674850 11.92616000 4.13466405
18.04893030 11.65020800 4.81007835
18.63021150 9.96613860 6.82535700
19.09827780 14.26491000 4.91082330
20.57641770 15.26532140 6.81314745
11.91218430 9.47769460 6.17063220
10.43930130 9.23223120 8.62488375
14.51466330 11.07868480 5.49417015
17.60729250 7.40133100 6.70358235
17.95159530 7.73053240 9.62653740
18.09722850 5.18493360 4.85181240
6.17365980 9.95082380 5.83898460
6.75937230 11.54300560 5.31715605
7.76455230 10.85206060 2.40886725
7.94090850 7.47103940 5.21049900
9.04568250 7.55190520 3.82233225
7.29533640 7.58045520 3.55595505
3.38002800 9.21942620 2.71747035
3.71685360 8.74113960 4.41097035
4.86593670 8.30871780 3.11856150
5.32413690 11.67156460 1.68055035
3.22130550 11.68604820 4.53192240
11.27724990 11.15750260 4.11135360
10.85071740 11.93830580 6.38668035
14.34905160 8.33385240 6.35042685
13.65333390 9.32648320 4.10475315
10.38050310 7.44479360 6.69996510
12.53958150 7.75743300 7.89140355
9.46808010 9.49946960 8.42538240
10.98932670 9.78548940 9.27489105
15.12118860 11.38903320 4.84572855
14.47837500 11.52621800 6.61031175
19.07461020 12.81250520 8.34254130
20.10884520 12.28037720 6.93418725
18.44249280 12.56193220 4.53240330
16.23902220 11.35789820 8.33996895
15.84481920 10.90293680 6.67915515
15.90319080 12.76786180 7.06942455
17.78000490 16.51466780 6.78426585
17.84261400 15.62947180 8.33210910
16.84912980 15.01850480 6.99958860
19.31425200 15.05370400 4.38165660
20.63830320 16.03601580 7.45494345
19.35325230 8.37230440 4.99870740
20.16422850 8.04556040 7.26688350
15.81280440 5.81819460 5.90653350
16.79902620 7.29871160 4.21220295
15.78151410 8.33172520 8.40186495
16.38967980 5.96585920 8.49653070
18.14121870 8.69250440 9.85555275
18.75045360 7.13506940 9.81617505
18.84305640 5.40314520 4.18668525
18.38828370 4.43034560 5.47047120
--------------------------------------------------------------------------------------------------------
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 563049. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8017. 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 2408
Maximum index for augmentation-charges 1423 (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) : 0.1446242E+04 (-0.4419661E+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 = 15101.92263029
-Hartree energ DENC = -20626.90717623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13792700
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03803649
eigenvalues EBANDS = -1098.72328034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.24201640 eV
energy without entropy = 1446.28005289 energy(sigma->0) = 1446.25469523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1215067E+04 (-0.1141341E+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 = 15101.92263029
-Hartree energ DENC = -20626.90717623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13792700
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05561200
eigenvalues EBANDS = -2313.88366432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.17528091 eV
energy without entropy = 231.11966892 energy(sigma->0) = 231.15674358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5866723E+03 (-0.5830066E+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 = 15101.92263029
-Hartree energ DENC = -20626.90717623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13792700
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159615
eigenvalues EBANDS = -2900.51192769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.49699831 eV
energy without entropy = -355.50859446 energy(sigma->0) = -355.50086369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7350251E+02 (-0.7316754E+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 = 15101.92263029
-Hartree energ DENC = -20626.90717623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13792700
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01198334
eigenvalues EBANDS = -2974.01482339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.99950682 eV
energy without entropy = -429.01149015 energy(sigma->0) = -429.00350126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1711147E+01 (-0.1707396E+01)
number of electron 183.9999928 magnetization
augmentation part 8.2428862 magnetization
Broyden mixing:
rms(total) = 0.42430E+01 rms(broyden)= 0.42405E+01
rms(prec ) = 0.44035E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -20626.90717623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13792700
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01204496
eigenvalues EBANDS = -2975.72603152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.71065333 eV
energy without entropy = -430.72269828 energy(sigma->0) = -430.71466831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4556645E+02 (-0.1467419E+02)
number of electron 183.9999931 magnetization
augmentation part 6.3363591 magnetization
Broyden mixing:
rms(total) = 0.20661E+01 rms(broyden)= 0.20653E+01
rms(prec ) = 0.21040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21054.27250531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10526133
PAW double counting = 10082.82913663 -9937.28405309
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -2522.69797545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14420237 eV
energy without entropy = -385.15580001 energy(sigma->0) = -385.14806825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3388228E+01 (-0.1219772E+01)
number of electron 183.9999931 magnetization
augmentation part 6.0643493 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21192.70039868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.92174555
PAW double counting = 14878.13486169 -14733.27247258
entropy T*S EENTRO = 0.01159876
eigenvalues EBANDS = -2388.01564514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.75597451 eV
energy without entropy = -381.76757327 energy(sigma->0) = -381.75984076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1456783E+01 (-0.1940470E+00)
number of electron 183.9999931 magnetization
augmentation part 6.1507884 magnetization
Broyden mixing:
rms(total) = 0.41654E+00 rms(broyden)= 0.41650E+00
rms(prec ) = 0.43547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
2.2980 1.0848 1.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21268.49612875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.93353358
PAW double counting = 17143.25227931 -16998.61219653
entropy T*S EENTRO = 0.01159606
eigenvalues EBANDS = -2314.55261076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.29919121 eV
energy without entropy = -380.31078727 energy(sigma->0) = -380.30305656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5667890E+00 (-0.5662765E-01)
number of electron 183.9999932 magnetization
augmentation part 6.1198840 magnetization
Broyden mixing:
rms(total) = 0.87788E-01 rms(broyden)= 0.87729E-01
rms(prec ) = 0.10920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
2.2833 1.0538 1.0538 1.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21353.83044968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07919526
PAW double counting = 18800.11958340 -18655.77013917
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2232.50652372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.73240222 eV
energy without entropy = -379.74399804 energy(sigma->0) = -379.73626749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5873766E-01 (-0.1056748E-01)
number of electron 183.9999932 magnetization
augmentation part 6.1087154 magnetization
Broyden mixing:
rms(total) = 0.64415E-01 rms(broyden)= 0.64395E-01
rms(prec ) = 0.81566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.1754 0.9227 1.1414 1.1414 1.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21377.79476124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60770322
PAW double counting = 18840.93854971 -18696.52714874
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2209.07393921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.67366456 eV
energy without entropy = -379.68526037 energy(sigma->0) = -379.67752983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3434079E-01 (-0.2178601E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1130699 magnetization
Broyden mixing:
rms(total) = 0.32767E-01 rms(broyden)= 0.32761E-01
rms(prec ) = 0.50210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.3876 2.3876 1.0085 1.0085 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21397.99754760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89431923
PAW double counting = 18827.56245871 -18683.06948276
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2189.20500305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.63932377 eV
energy without entropy = -379.65091959 energy(sigma->0) = -379.64318904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2060042E-01 (-0.1561238E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1092742 magnetization
Broyden mixing:
rms(total) = 0.21409E-01 rms(broyden)= 0.21404E-01
rms(prec ) = 0.33999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
3.1023 2.5099 0.9603 1.1431 1.1431 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21420.88181170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29317228
PAW double counting = 18832.26435737 -18687.73057216
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2166.73980082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61872335 eV
energy without entropy = -379.63031916 energy(sigma->0) = -379.62258862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9889939E-03 (-0.2099493E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1043353 magnetization
Broyden mixing:
rms(total) = 0.14601E-01 rms(broyden)= 0.14591E-01
rms(prec ) = 0.21812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
3.3310 2.4789 1.2800 1.2800 1.0488 1.0488 0.9273 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21440.29563547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53542692
PAW double counting = 18810.13877247 -18665.57877065
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2147.59345931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61773435 eV
energy without entropy = -379.62933016 energy(sigma->0) = -379.62159962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1109096E-01 (-0.8471681E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1043816 magnetization
Broyden mixing:
rms(total) = 0.13353E-01 rms(broyden)= 0.13343E-01
rms(prec ) = 0.17692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
3.5829 2.4590 1.5112 0.9693 0.9693 1.1545 1.1545 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.92263029
-Hartree energ DENC = -21449.07453202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59063911
PAW double counting = 18798.58183005 -18654.01575709
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2138.88693705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62882531 eV
energy without entropy = -379.64042112 energy(sigma->0) = -379.63269058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------