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 2024.09.10 19:06:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 60
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 = 0.75 0.32 0.77 1.11 0.73
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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
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
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
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.324 0.439 0.489- 3 1.03 2 1.05 24 1.48 31 2.04
2 0.328 0.462 0.555- 1 1.05
3 0.364 0.398 0.476- 1 1.03
4 0.277 0.707 0.679- 25 1.10
5 0.233 0.603 0.679- 25 1.10
6 0.314 0.611 0.730- 25 1.10
7 0.339 0.832 0.397- 26 1.10
8 0.260 0.812 0.448- 26 1.10
9 0.335 0.814 0.515- 26 1.10
10 0.114 0.434 0.591- 27 1.10
11 0.140 0.322 0.601- 27 1.09
12 0.155 0.399 0.690- 27 1.10
13 0.340 0.169 0.560- 28 1.11
14 0.261 0.159 0.504- 28 1.11
15 0.338 0.138 0.444- 28 1.12
16 0.178 0.693 0.521- 29 1.10
17 0.175 0.632 0.419- 29 1.10
18 0.171 0.574 0.523- 29 1.10
19 0.183 0.445 0.386- 30 1.09
20 0.243 0.381 0.325- 30 1.10
21 0.169 0.332 0.365- 30 1.10
22 0.301 0.501 0.368- 24 1.09
23 0.377 0.539 0.416- 24 1.10
24 0.325 0.519 0.431- 22 1.09 23 1.10 1 1.48 32 1.89
25 0.283 0.634 0.674- 6 1.10 5 1.10 4 1.10 33 1.43
26 0.313 0.794 0.450- 7 1.10 9 1.10 8 1.10 34 1.43
27 0.153 0.391 0.617- 11 1.09 10 1.10 12 1.10 35 1.43
28 0.313 0.181 0.496- 13 1.11 14 1.11 15 1.12 36 1.43
29 0.194 0.630 0.488- 17 1.10 18 1.10 16 1.10 32 1.87
30 0.208 0.380 0.382- 19 1.09 21 1.10 20 1.10 31 1.91
31 0.249 0.347 0.492- 35 1.75 36 1.77 30 1.91 1 2.04
32 0.287 0.619 0.489- 34 1.65 33 1.67 29 1.87 24 1.89
33 0.315 0.610 0.593- 25 1.43 32 1.67
34 0.323 0.701 0.434- 26 1.43 32 1.65
35 0.217 0.413 0.578- 27 1.43 31 1.75
36 0.316 0.273 0.472- 28 1.43 31 1.77
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.324112220 0.439250050 0.488598140
0.328275670 0.461865190 0.554608010
0.364163340 0.397978700 0.475782430
0.277181740 0.707487000 0.678650630
0.233063250 0.602721990 0.679054720
0.313792490 0.611476390 0.729801980
0.339353090 0.831532290 0.396793090
0.259865820 0.812085600 0.447950950
0.334659410 0.814026970 0.514602730
0.113748830 0.434432340 0.591047590
0.140369650 0.322160830 0.601173940
0.154579270 0.398609080 0.689776420
0.339791100 0.168783950 0.559545070
0.260618020 0.158999570 0.504086700
0.337597770 0.137750940 0.444253420
0.178107740 0.692604430 0.521208200
0.174910310 0.631692820 0.419247220
0.170866120 0.573908750 0.523205990
0.183280070 0.445485470 0.385718670
0.242636050 0.381270060 0.325426740
0.168508920 0.332144670 0.364508960
0.300782610 0.501418920 0.368210600
0.376641300 0.539483700 0.415982670
0.324880690 0.519119710 0.431239730
0.282680690 0.634440400 0.673738730
0.313426160 0.794348180 0.449618550
0.153466730 0.391219300 0.616899140
0.313271730 0.180695890 0.495728870
0.193869220 0.630493800 0.488052380
0.207665350 0.380279590 0.382077710
0.249076850 0.347493820 0.492223770
0.286847130 0.619105510 0.488706230
0.315467790 0.609794820 0.592620550
0.323399620 0.701450790 0.433882210
0.216626100 0.413132720 0.577983810
0.315912790 0.273246090 0.471834210
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 62
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.914E-26a.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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.40E-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 = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.32411222 0.43925005 0.48859814
0.32827567 0.46186519 0.55460801
0.36416334 0.39797870 0.47578243
0.27718174 0.70748700 0.67865063
0.23306325 0.60272199 0.67905472
0.31379249 0.61147639 0.72980198
0.33935309 0.83153229 0.39679309
0.25986582 0.81208560 0.44795095
0.33465941 0.81402697 0.51460273
0.11374883 0.43443234 0.59104759
0.14036965 0.32216083 0.60117394
0.15457927 0.39860908 0.68977642
0.33979110 0.16878395 0.55954507
0.26061802 0.15899957 0.50408670
0.33759777 0.13775094 0.44425342
0.17810774 0.69260443 0.52120820
0.17491031 0.63169282 0.41924722
0.17086612 0.57390875 0.52320599
0.18328007 0.44548547 0.38571867
0.24263605 0.38127006 0.32542674
0.16850892 0.33214467 0.36450896
0.30078261 0.50141892 0.36821060
0.37664130 0.53948370 0.41598267
0.32488069 0.51911971 0.43123973
0.28268069 0.63444040 0.67373873
0.31342616 0.79434818 0.44961855
0.15346673 0.39121930 0.61689914
0.31327173 0.18069589 0.49572887
0.19386922 0.63049380 0.48805238
0.20766535 0.38027959 0.38207771
0.24907685 0.34749382 0.49222377
0.28684713 0.61910551 0.48870623
0.31546779 0.60979482 0.59262055
0.32339962 0.70145079 0.43388221
0.21662610 0.41313272 0.57798381
0.31591279 0.27324609 0.47183421
position of ions in cartesian coordinates (Angst):
6.48224440 6.58875075 7.32897210
6.56551340 6.92797785 8.31912015
7.28326680 5.96968050 7.13673645
5.54363480 10.61230500 10.17975945
4.66126500 9.04082985 10.18582080
6.27584980 9.17214585 10.94702970
6.78706180 12.47298435 5.95189635
5.19731640 12.18128400 6.71926425
6.69318820 12.21040455 7.71904095
2.27497660 6.51648510 8.86571385
2.80739300 4.83241245 9.01760910
3.09158540 5.97913620 10.34664630
6.79582200 2.53175925 8.39317605
5.21236040 2.38499355 7.56130050
6.75195540 2.06626410 6.66380130
3.56215480 10.38906645 7.81812300
3.49820620 9.47539230 6.28870830
3.41732240 8.60863125 7.84808985
3.66560140 6.68228205 5.78578005
4.85272100 5.71905090 4.88140110
3.37017840 4.98217005 5.46763440
6.01565220 7.52128380 5.52315900
7.53282600 8.09225550 6.23974005
6.49761380 7.78679565 6.46859595
5.65361380 9.51660600 10.10608095
6.26852320 11.91522270 6.74427825
3.06933460 5.86828950 9.25348710
6.26543460 2.71043835 7.43593305
3.87738440 9.45740700 7.32078570
4.15330700 5.70419385 5.73116565
4.98153700 5.21240730 7.38335655
5.73694260 9.28658265 7.33059345
6.30935580 9.14692230 8.88930825
6.46799240 10.52176185 6.50823315
4.33252200 6.19699080 8.66975715
6.31825580 4.09869135 7.07751315
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 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 1289466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4078. kBytes
fftplans : 172852. kBytes
grid : 430635. kBytes
one-center: 110. kBytes
wavefun : 651791. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2543
Maximum index for augmentation-charges 4535 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.6915096E+03 (-0.2074139E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9363.34123447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.55732389
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.00062806
eigenvalues EBANDS = -534.92309535
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.50962137 eV
energy without entropy = 691.51024943 energy(sigma->0) = 691.50983073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5770550E+03 (-0.5404867E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9363.34123447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.55732389
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.00263298
eigenvalues EBANDS = -1111.97610613
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.45460567 eV
energy without entropy = 114.45723865 energy(sigma->0) = 114.45548333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2894950E+03 (-0.2874453E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9363.34123447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.55732389
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.04374011
eigenvalues EBANDS = -1401.43000163
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.04039695 eV
energy without entropy = -174.99665685 energy(sigma->0) = -175.02581692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3677560E+02 (-0.3661838E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9363.34123447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.55732389
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05617762
eigenvalues EBANDS = -1438.19316612
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.81599896 eV
energy without entropy = -211.75982134 energy(sigma->0) = -211.79727309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.9817066E+00 (-0.9791353E+00)
number of electron 87.0000084 magnetization
augmentation part 4.2206617 magnetization
Broyden mixing:
rms(total) = 0.25752E+01 rms(broyden)= 0.25723E+01
rms(prec ) = 0.28014E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9363.34123447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.55732389
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -1439.17463146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.79770552 eV
energy without entropy = -212.74128668 energy(sigma->0) = -212.77889924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1780465E+02 (-0.4281330E+01)
number of electron 87.0000070 magnetization
augmentation part 3.6346888 magnetization
Broyden mixing:
rms(total) = 0.12777E+01 rms(broyden)= 0.12774E+01
rms(prec ) = 0.13525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
1.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9547.49737644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.75035412
PAW double counting = 4140.99347205 -4120.40219071
entropy T*S EENTRO = -0.05641872
eigenvalues EBANDS = -1245.37840290
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.99305221 eV
energy without entropy = -194.93663350 energy(sigma->0) = -194.97424598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2549162E+01 (-0.6533481E+00)
number of electron 87.0000068 magnetization
augmentation part 3.5244064 magnetization
Broyden mixing:
rms(total) = 0.61603E+00 rms(broyden)= 0.61588E+00
rms(prec ) = 0.65211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
1.2738 1.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9635.20693196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.78477533
PAW double counting = 5867.83687002 -5847.61401036
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -1159.78568521
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.44389053 eV
energy without entropy = -192.38747180 energy(sigma->0) = -192.42508429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7061703E+00 (-0.1126027E+00)
number of electron 87.0000069 magnetization
augmentation part 3.5670175 magnetization
Broyden mixing:
rms(total) = 0.16593E+00 rms(broyden)= 0.16588E+00
rms(prec ) = 0.19374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.2879 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9679.17325402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.30049531
PAW double counting = 6860.88385938 -6840.64258663
entropy T*S EENTRO = -0.05641827
eigenvalues EBANDS = -1117.64732640
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.73772025 eV
energy without entropy = -191.68130198 energy(sigma->0) = -191.71891416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1387834E+00 (-0.1989829E-01)
number of electron 87.0000068 magnetization
augmentation part 3.5362462 magnetization
Broyden mixing:
rms(total) = 0.61086E-01 rms(broyden)= 0.61032E-01
rms(prec ) = 0.85816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
2.2548 1.6188 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9707.03132363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.58659897
PAW double counting = 7165.04362903 -7144.86923648
entropy T*S EENTRO = -0.05641717
eigenvalues EBANDS = -1090.86969798
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.59893688 eV
energy without entropy = -191.54251971 energy(sigma->0) = -191.58013116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2423726E-01 (-0.3882319E-02)
number of electron 87.0000068 magnetization
augmentation part 3.5342089 magnetization
Broyden mixing:
rms(total) = 0.35681E-01 rms(broyden)= 0.35672E-01
rms(prec ) = 0.57821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
1.9959 1.9959 1.1246 1.1750 1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9716.60962538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.76459824
PAW double counting = 7161.69191441 -7141.46571735
entropy T*S EENTRO = -0.05641664
eigenvalues EBANDS = -1081.49696328
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.57469962 eV
energy without entropy = -191.51828298 energy(sigma->0) = -191.55589408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1069927E-01 (-0.1356086E-02)
number of electron 87.0000068 magnetization
augmentation part 3.5386702 magnetization
Broyden mixing:
rms(total) = 0.19525E-01 rms(broyden)= 0.19518E-01
rms(prec ) = 0.38377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
2.5587 2.5587 1.1514 1.1514 1.0598 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9725.93100849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.88471115
PAW double counting = 7130.30618245 -7110.05655726
entropy T*S EENTRO = -0.05641618
eigenvalues EBANDS = -1072.30842240
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.56400035 eV
energy without entropy = -191.50758417 energy(sigma->0) = -191.54519496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.5522065E-02 (-0.9959615E-03)
number of electron 87.0000068 magnetization
augmentation part 3.5346415 magnetization
Broyden mixing:
rms(total) = 0.11346E-01 rms(broyden)= 0.11339E-01
rms(prec ) = 0.22566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
3.0507 2.5155 1.0196 1.2209 1.2209 1.1238 1.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9738.15861795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09461888
PAW double counting = 7117.54819608 -7097.29257412
entropy T*S EENTRO = -0.05641553
eigenvalues EBANDS = -1060.29119603
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.55847829 eV
energy without entropy = -191.50206275 energy(sigma->0) = -191.53967311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3741626E-02 (-0.5358682E-03)
number of electron 87.0000068 magnetization
augmentation part 3.5312685 magnetization
Broyden mixing:
rms(total) = 0.87641E-02 rms(broyden)= 0.87570E-02
rms(prec ) = 0.15363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7489
4.0632 2.4900 1.9558 1.2543 1.0159 1.0159 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9744.58445715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16351428
PAW double counting = 7110.35618612 -7090.09845577
entropy T*S EENTRO = -0.05641559
eigenvalues EBANDS = -1053.94010219
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.56221991 eV
energy without entropy = -191.50580432 energy(sigma->0) = -191.54341472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1154
total energy-change (2. order) :-0.5631304E-02 (-0.3978047E-03)
number of electron 87.0000068 magnetization
augmentation part 3.5337078 magnetization
Broyden mixing:
rms(total) = 0.57383E-02 rms(broyden)= 0.57350E-02
rms(prec ) = 0.89103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
4.7884 2.4166 2.4166 1.3025 1.3025 1.0597 1.0597 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9749.55287990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16951602
PAW double counting = 7104.41910489 -7084.15192355
entropy T*S EENTRO = -0.05641651
eigenvalues EBANDS = -1048.99276254
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.56785122 eV
energy without entropy = -191.51143471 energy(sigma->0) = -191.54904571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.5615460E-02 (-0.1291763E-03)
number of electron 87.0000068 magnetization
augmentation part 3.5326582 magnetization
Broyden mixing:
rms(total) = 0.32527E-02 rms(broyden)= 0.32511E-02
rms(prec ) = 0.54343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8762
5.8126 2.7565 2.3411 1.5883 1.0682 1.0682 1.1436 1.1436 0.9837 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9751.79946557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18781410
PAW double counting = 7108.21155666 -7087.94591823
entropy T*S EENTRO = -0.05641679
eigenvalues EBANDS = -1046.76854723
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.57346668 eV
energy without entropy = -191.51704989 energy(sigma->0) = -191.55466108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.5181420E-02 (-0.7212037E-04)
number of electron 87.0000068 magnetization
augmentation part 3.5317811 magnetization
Broyden mixing:
rms(total) = 0.26515E-02 rms(broyden)= 0.26496E-02
rms(prec ) = 0.39926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9117
6.1176 3.0789 2.4473 1.5343 1.5343 1.0161 1.0161 1.1547 1.1547 0.9872
0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.49795265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18065065
PAW double counting = 7108.98479854 -7088.71886553
entropy T*S EENTRO = -0.05641682
eigenvalues EBANDS = -1046.06837266
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.57864810 eV
energy without entropy = -191.52223128 energy(sigma->0) = -191.55984249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4623326E-02 (-0.6703346E-04)
number of electron 87.0000068 magnetization
augmentation part 3.5318508 magnetization
Broyden mixing:
rms(total) = 0.16540E-02 rms(broyden)= 0.16529E-02
rms(prec ) = 0.24184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
7.0206 3.5025 2.3796 2.3796 1.0429 1.0429 1.2931 1.2931 1.0741 1.0741
1.0186 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.82564498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17417702
PAW double counting = 7111.01278622 -7090.74705281
entropy T*S EENTRO = -0.05641673
eigenvalues EBANDS = -1045.73863052
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58327142 eV
energy without entropy = -191.52685469 energy(sigma->0) = -191.56446585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2158413E-02 (-0.3917164E-04)
number of electron 87.0000068 magnetization
augmentation part 3.5323478 magnetization
Broyden mixing:
rms(total) = 0.11785E-02 rms(broyden)= 0.11773E-02
rms(prec ) = 0.15797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0369
7.2129 4.0075 2.4685 2.4685 1.4481 1.3940 1.3940 1.0274 1.0274 1.0962
1.0962 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.75791683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16261439
PAW double counting = 7109.45753080 -7089.19087594
entropy T*S EENTRO = -0.05641663
eigenvalues EBANDS = -1045.79787601
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58542984 eV
energy without entropy = -191.52901321 energy(sigma->0) = -191.56662429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9316730E-03 (-0.1251380E-04)
number of electron 87.0000068 magnetization
augmentation part 3.5321482 magnetization
Broyden mixing:
rms(total) = 0.65965E-03 rms(broyden)= 0.65899E-03
rms(prec ) = 0.91213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0527
7.3798 4.5302 2.6012 2.6012 1.8126 1.0353 1.0353 1.2905 1.2905 1.1276
1.1276 1.0618 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.83061103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16318185
PAW double counting = 7109.69478145 -7089.42831662
entropy T*S EENTRO = -0.05641650
eigenvalues EBANDS = -1045.72649102
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58636151 eV
energy without entropy = -191.52994500 energy(sigma->0) = -191.56755601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4545066E-03 (-0.5014592E-05)
number of electron 87.0000068 magnetization
augmentation part 3.5320905 magnetization
Broyden mixing:
rms(total) = 0.27865E-03 rms(broyden)= 0.27814E-03
rms(prec ) = 0.47877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1408
7.7613 5.8570 2.8578 2.4254 2.2421 1.0402 1.0402 1.1926 1.1926 1.1069
1.1069 0.9203 0.9203 1.2245 1.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.82523117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16160218
PAW double counting = 7109.16892873 -7088.90246695
entropy T*S EENTRO = -0.05641639
eigenvalues EBANDS = -1045.73074280
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58681602 eV
energy without entropy = -191.53039962 energy(sigma->0) = -191.56801055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.2467047E-03 (-0.2892850E-05)
number of electron 87.0000068 magnetization
augmentation part 3.5320682 magnetization
Broyden mixing:
rms(total) = 0.21364E-03 rms(broyden)= 0.21335E-03
rms(prec ) = 0.32672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1263
7.7965 6.2545 3.0175 2.5048 2.2649 1.3401 1.3401 1.0584 1.0584 1.1542
1.1542 1.1622 1.1622 0.9707 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.83706083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16141524
PAW double counting = 7109.23569249 -7088.96922697
entropy T*S EENTRO = -0.05641629
eigenvalues EBANDS = -1045.71897675
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58706272 eV
energy without entropy = -191.53064643 energy(sigma->0) = -191.56825729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1328366E-03 (-0.1424455E-05)
number of electron 87.0000068 magnetization
augmentation part 3.5320715 magnetization
Broyden mixing:
rms(total) = 0.14281E-03 rms(broyden)= 0.14265E-03
rms(prec ) = 0.21010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1311
8.1046 6.4483 3.2057 2.5149 2.1095 1.9253 1.2800 1.2800 1.0508 1.0508
1.1478 1.1478 1.0802 1.0802 0.9841 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.84506450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16113781
PAW double counting = 7109.07011245 -7088.80363865
entropy T*S EENTRO = -0.05641621
eigenvalues EBANDS = -1045.71083685
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58719556 eV
energy without entropy = -191.53077934 energy(sigma->0) = -191.56839015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.6251896E-04 (-0.6177956E-06)
number of electron 87.0000068 magnetization
augmentation part 3.5320689 magnetization
Broyden mixing:
rms(total) = 0.11562E-03 rms(broyden)= 0.11556E-03
rms(prec ) = 0.15419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1983
8.1727 7.0437 3.9130 2.5729 2.2831 2.2831 1.3694 1.3694 1.1623 1.1623
1.0510 1.0510 1.1497 1.1497 1.0611 0.9608 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.85131260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16107042
PAW double counting = 7109.07323898 -7088.80681468
entropy T*S EENTRO = -0.05641616
eigenvalues EBANDS = -1045.70453441
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58725808 eV
energy without entropy = -191.53084191 energy(sigma->0) = -191.56845269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.3733989E-04 (-0.4988495E-06)
number of electron 87.0000068 magnetization
augmentation part 3.5320819 magnetization
Broyden mixing:
rms(total) = 0.50943E-04 rms(broyden)= 0.50742E-04
rms(prec ) = 0.73900E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1895
8.1519 7.4040 4.1310 2.6099 2.5570 1.8329 1.8329 1.1588 1.1588 1.0472
1.0472 1.2259 1.2259 1.2200 1.2200 1.0124 0.9500 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.85944020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16099423
PAW double counting = 7109.04926751 -7088.78284601
entropy T*S EENTRO = -0.05641612
eigenvalues EBANDS = -1045.69636521
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58729542 eV
energy without entropy = -191.53087929 energy(sigma->0) = -191.56849004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1009168E-04 (-0.9027926E-07)
number of electron 87.0000068 magnetization
augmentation part 3.5320835 magnetization
Broyden mixing:
rms(total) = 0.36330E-04 rms(broyden)= 0.36297E-04
rms(prec ) = 0.52393E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2038
7.9033 7.9033 4.5237 2.6156 2.6156 2.0837 2.0837 1.1650 1.1650 1.3609
1.3609 1.0502 1.0502 1.2202 1.1397 1.1397 0.9851 0.9061 0.9061 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.85961629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16099679
PAW double counting = 7109.07539163 -7088.80897525
entropy T*S EENTRO = -0.05641611
eigenvalues EBANDS = -1045.69619666
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58730551 eV
energy without entropy = -191.53088939 energy(sigma->0) = -191.56850014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.8130196E-05 (-0.6709018E-07)
number of electron 87.0000068 magnetization
augmentation part 3.5320835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6801.16926857
-Hartree energ DENC = -9752.86117697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16100499
PAW double counting = 7109.06617325 -7088.79974575
entropy T*S EENTRO = -0.05641610
eigenvalues EBANDS = -1045.69466343
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.58731364 eV
energy without entropy = -191.53089753 energy(sigma->0) = -191.56850827
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -74.3875 2 -43.6635 3 -43.8534 4 -41.8159 5 -41.7194
6 -41.7669 7 -41.7659 8 -41.8115 9 -41.7667 10 -41.2383
11 -41.0774 12 -41.1857 13 -40.9892 14 -40.9124 15 -41.0332
16 -41.8247 17 -41.7727 18 -41.6469 19 -41.2633 20 -41.2119
21 -41.1000 22 -42.0461 23 -42.0635 24 -59.0090 25 -59.5211
26 -59.5047 27 -58.7596 28 -58.7627 29 -57.9815 30 -57.4154
31 -93.0709 32 -93.5635 33 -80.3143 34 -80.2250 35 -79.5061
36 -79.4674
E-fermi : -1.7551 XC(G=0): -0.9872 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1512 2.00000
2 -24.7422 2.00000
3 -24.1243 2.00000
4 -23.8518 2.00000
5 -22.8377 2.00000
6 -17.4156 2.00000
7 -16.8224 2.00000
8 -16.5809 2.00000
9 -16.5168 2.00000
10 -16.4215 2.00000
11 -15.8545 2.00000
12 -15.6644 2.00000
13 -13.1717 2.00000
14 -12.6301 2.00000
15 -12.2797 2.00000
16 -11.7182 2.00000
17 -11.4558 2.00000
18 -10.9240 2.00000
19 -10.7404 2.00000
20 -10.6963 2.00000
21 -10.6018 2.00000
22 -10.5262 2.00000
23 -10.4518 2.00000
24 -10.0679 2.00000
25 -9.8910 2.00000
26 -9.7887 2.00000
27 -9.7267 2.00000
28 -9.6026 2.00000
29 -9.4187 2.00000
30 -9.1258 2.00000
31 -8.9633 2.00000
32 -8.7891 2.00000
33 -8.3329 2.00000
34 -7.7748 2.00000
35 -7.5629 2.00000
36 -7.1486 2.00000
37 -7.0401 2.00000
38 -6.8031 2.00000
39 -6.5749 2.00000
40 -6.4516 2.00000
41 -6.3229 2.00000
42 -5.7833 2.00000
43 -5.6272 2.00000
44 -1.7562 1.00992
45 -0.5629 -0.00000
46 -0.2761 -0.00000
47 -0.1071 -0.00000
48 -0.0124 -0.00000
49 0.1458 -0.00000
50 0.2776 -0.00000
51 0.3653 -0.00000
52 0.4006 -0.00000
53 0.5252 -0.00000
54 0.6037 -0.00000
55 0.6867 -0.00000
56 0.7490 -0.00000
57 0.8274 -0.00000
58 0.8717 -0.00000
59 0.9297 -0.00000
60 1.0082 -0.00000
61 1.0166 -0.00000
62 1.0612 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1511 2.00000
2 -24.7422 2.00000
3 -24.1243 2.00000
4 -23.8517 2.00000
5 -22.8377 2.00000
6 -17.4155 2.00000
7 -16.8224 2.00000
8 -16.5808 2.00000
9 -16.5168 2.00000
10 -16.4215 2.00000
11 -15.8545 2.00000
12 -15.6644 2.00000
13 -13.1716 2.00000
14 -12.6300 2.00000
15 -12.2796 2.00000
16 -11.7182 2.00000
17 -11.4558 2.00000
18 -10.9240 2.00000
19 -10.7403 2.00000
20 -10.6962 2.00000
21 -10.6017 2.00000
22 -10.5261 2.00000
23 -10.4517 2.00000
24 -10.0678 2.00000
25 -9.8908 2.00000
26 -9.7887 2.00000
27 -9.7266 2.00000
28 -9.6025 2.00000
29 -9.4186 2.00000
30 -9.1257 2.00000
31 -8.9633 2.00000
32 -8.7890 2.00000
33 -8.3327 2.00000
34 -7.7747 2.00000
35 -7.5627 2.00000
36 -7.1484 2.00000
37 -7.0400 2.00000
38 -6.8030 2.00000
39 -6.5747 2.00000
40 -6.4515 2.00000
41 -6.3227 2.00000
42 -5.7832 2.00000
43 -5.6271 2.00000
44 -1.7561 1.00910
45 -0.5601 -0.00000
46 -0.2847 -0.00000
47 -0.1089 -0.00000
48 -0.0112 -0.00000
49 0.1544 -0.00000
50 0.2528 -0.00000
51 0.3700 -0.00000
52 0.4444 -0.00000
53 0.5472 -0.00000
54 0.6102 -0.00000
55 0.6698 -0.00000
56 0.7451 -0.00000
57 0.7642 -0.00000
58 0.8603 -0.00000
59 0.9080 -0.00000
60 0.9674 -0.00000
61 1.0239 -0.00000
62 1.1144 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1511 2.00000
2 -24.7421 2.00000
3 -24.1242 2.00000
4 -23.8517 2.00000
5 -22.8377 2.00000
6 -17.4156 2.00000
7 -16.8224 2.00000
8 -16.5809 2.00000
9 -16.5164 2.00000
10 -16.4213 2.00000
11 -15.8544 2.00000
12 -15.6648 2.00000
13 -13.1718 2.00000
14 -12.6291 2.00000
15 -12.2797 2.00000
16 -11.7182 2.00000
17 -11.4561 2.00000
18 -10.9238 2.00000
19 -10.7398 2.00000
20 -10.6964 2.00000
21 -10.6018 2.00000
22 -10.5263 2.00000
23 -10.4518 2.00000
24 -10.0679 2.00000
25 -9.8905 2.00000
26 -9.7891 2.00000
27 -9.7266 2.00000
28 -9.6029 2.00000
29 -9.4186 2.00000
30 -9.1257 2.00000
31 -8.9632 2.00000
32 -8.7890 2.00000
33 -8.3322 2.00000
34 -7.7739 2.00000
35 -7.5627 2.00000
36 -7.1484 2.00000
37 -7.0401 2.00000
38 -6.8032 2.00000
39 -6.5745 2.00000
40 -6.4519 2.00000
41 -6.3223 2.00000
42 -5.7830 2.00000
43 -5.6269 2.00000
44 -1.7547 0.99667
45 -0.5560 -0.00000
46 -0.2970 -0.00000
47 -0.1608 -0.00000
48 0.0162 -0.00000
49 0.2116 -0.00000
50 0.3059 -0.00000
51 0.3398 -0.00000
52 0.4103 -0.00000
53 0.4523 -0.00000
54 0.5228 -0.00000
55 0.6119 -0.00000
56 0.7157 -0.00000
57 0.7877 -0.00000
58 0.8855 -0.00000
59 0.9955 -0.00000
60 1.0157 -0.00000
61 1.0951 -0.00000
62 1.1333 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1511 2.00000
2 -24.7421 2.00000
3 -24.1242 2.00000
4 -23.8517 2.00000
5 -22.8377 2.00000
6 -17.4155 2.00000
7 -16.8224 2.00000
8 -16.5808 2.00000
9 -16.5168 2.00000
10 -16.4214 2.00000
11 -15.8545 2.00000
12 -15.6644 2.00000
13 -13.1716 2.00000
14 -12.6300 2.00000
15 -12.2796 2.00000
16 -11.7181 2.00000
17 -11.4557 2.00000
18 -10.9239 2.00000
19 -10.7404 2.00000
20 -10.6962 2.00000
21 -10.6017 2.00000
22 -10.5261 2.00000
23 -10.4516 2.00000
24 -10.0678 2.00000
25 -9.8908 2.00000
26 -9.7886 2.00000
27 -9.7266 2.00000
28 -9.6025 2.00000
29 -9.4187 2.00000
30 -9.1257 2.00000
31 -8.9632 2.00000
32 -8.7889 2.00000
33 -8.3327 2.00000
34 -7.7746 2.00000
35 -7.5627 2.00000
36 -7.1484 2.00000
37 -7.0399 2.00000
38 -6.8028 2.00000
39 -6.5747 2.00000
40 -6.4514 2.00000
41 -6.3227 2.00000
42 -5.7830 2.00000
43 -5.6270 2.00000
44 -1.7554 1.00324
45 -0.5356 -0.00000
46 -0.2735 -0.00000
47 -0.1895 -0.00000
48 -0.0532 -0.00000
49 0.1800 -0.00000
50 0.3467 -0.00000
51 0.3643 -0.00000
52 0.4682 -0.00000
53 0.5380 -0.00000
54 0.5562 -0.00000
55 0.6170 -0.00000
56 0.6515 -0.00000
57 0.7320 -0.00000
58 0.8514 -0.00000
59 0.9868 -0.00000
60 1.0618 -0.00000
61 1.0830 -0.00000
62 1.1123 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1511 2.00000
2 -24.7421 2.00000
3 -24.1242 2.00000
4 -23.8516 2.00000
5 -22.8377 2.00000
6 -17.4156 2.00000
7 -16.8224 2.00000
8 -16.5809 2.00000
9 -16.5164 2.00000
10 -16.4213 2.00000
11 -15.8544 2.00000
12 -15.6647 2.00000
13 -13.1718 2.00000
14 -12.6290 2.00000
15 -12.2796 2.00000
16 -11.7181 2.00000
17 -11.4560 2.00000
18 -10.9237 2.00000
19 -10.7397 2.00000
20 -10.6963 2.00000
21 -10.6018 2.00000
22 -10.5263 2.00000
23 -10.4518 2.00000
24 -10.0679 2.00000
25 -9.8905 2.00000
26 -9.7890 2.00000
27 -9.7266 2.00000
28 -9.6028 2.00000
29 -9.4186 2.00000
30 -9.1257 2.00000
31 -8.9632 2.00000
32 -8.7890 2.00000
33 -8.3322 2.00000
34 -7.7739 2.00000
35 -7.5626 2.00000
36 -7.1484 2.00000
37 -7.0401 2.00000
38 -6.8032 2.00000
39 -6.5745 2.00000
40 -6.4517 2.00000
41 -6.3222 2.00000
42 -5.7830 2.00000
43 -5.6269 2.00000
44 -1.7546 0.99625
45 -0.5542 -0.00000
46 -0.2973 -0.00000
47 -0.1637 -0.00000
48 0.0173 -0.00000
49 0.1789 -0.00000
50 0.2855 -0.00000
51 0.3400 -0.00000
52 0.4237 -0.00000
53 0.4634 -0.00000
54 0.6197 -0.00000
55 0.6705 -0.00000
56 0.7278 -0.00000
57 0.7584 -0.00000
58 0.8791 -0.00000
59 0.9584 -0.00000
60 0.9683 -0.00000
61 1.0232 -0.00000
62 1.0690 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1510 2.00000
2 -24.7421 2.00000
3 -24.1242 2.00000
4 -23.8517 2.00000
5 -22.8377 2.00000
6 -17.4155 2.00000
7 -16.8224 2.00000
8 -16.5808 2.00000
9 -16.5168 2.00000
10 -16.4214 2.00000
11 -15.8544 2.00000
12 -15.6644 2.00000
13 -13.1715 2.00000
14 -12.6299 2.00000
15 -12.2796 2.00000
16 -11.7181 2.00000
17 -11.4557 2.00000
18 -10.9239 2.00000
19 -10.7403 2.00000
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27 -9.7266 2.00000
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60 0.9659 -0.00000
61 1.0229 -0.00000
62 1.0828 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1510 2.00000
2 -24.7421 2.00000
3 -24.1242 2.00000
4 -23.8516 2.00000
5 -22.8377 2.00000
6 -17.4156 2.00000
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16 -11.7181 2.00000
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28 -9.6028 2.00000
29 -9.4186 2.00000
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60 0.8903 -0.00000
61 1.1472 -0.00000
62 1.1878 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1510 2.00000
2 -24.7421 2.00000
3 -24.1242 2.00000
4 -23.8516 2.00000
5 -22.8377 2.00000
6 -17.4156 2.00000
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20 -10.6963 2.00000
21 -10.6017 2.00000
22 -10.5263 2.00000
23 -10.4517 2.00000
24 -10.0679 2.00000
25 -9.8905 2.00000
26 -9.7891 2.00000
27 -9.7265 2.00000
28 -9.6028 2.00000
29 -9.4185 2.00000
30 -9.1256 2.00000
31 -8.9631 2.00000
32 -8.7889 2.00000
33 -8.3321 2.00000
34 -7.7738 2.00000
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43 -5.6267 2.00000
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58 0.8726 -0.00000
59 0.9714 -0.00000
60 1.0180 -0.00000
61 1.0616 -0.00000
62 1.0878 -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
14.033 16.853 -0.001 -0.001 -0.003 -0.004 -0.002 -0.009
16.853 20.241 -0.001 -0.001 -0.003 -0.005 -0.002 -0.012
-0.001 -0.001 -7.368 0.002 0.019 -10.224 0.003 0.029
-0.001 -0.001 0.002 -7.372 0.004 0.003 -10.231 0.007
-0.003 -0.003 0.019 0.004 -7.346 0.029 0.007 -10.190
-0.004 -0.005 -10.224 0.003 0.029 -13.539 0.004 0.045
-0.002 -0.002 0.003 -10.231 0.007 0.004 -13.549 0.011
-0.009 -0.012 0.029 0.007 -10.190 0.045 0.011 -13.486
total augmentation occupancy for first ion, spin component: 1
7.951 -3.780 0.284 0.127 0.587 -0.095 -0.026 -0.156
-3.780 1.918 -0.276 -0.086 -0.490 0.070 0.006 0.091
0.284 -0.276 2.419 0.020 -0.110 -0.459 0.015 0.071
0.127 -0.086 0.020 2.436 -0.035 0.015 -0.468 0.020
0.587 -0.490 -0.110 -0.035 2.300 0.071 0.020 -0.351
-0.095 0.070 -0.459 0.015 0.071 0.100 -0.008 -0.019
-0.026 0.006 0.015 -0.468 0.020 -0.008 0.097 -0.005
-0.156 0.091 0.071 0.020 -0.351 -0.019 -0.005 0.064
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald -1043.86919 5896.26996 1948.76590 206.27212 33.57201 -569.49560
Hartree 144.34345 6597.30184 3011.21590 232.96773 36.21306 -414.55915
E(xc) -341.20073 -340.23599 -341.07332 -0.06168 0.09230 -0.56937
Local -13.64150-13373.62206 -5853.79513 -445.68737 -67.62569 963.15181
n-local -134.88645 -129.51915 -131.86780 -2.97996 -1.39166 -3.06999
augment 18.17846 16.15322 17.39688 0.71963 -0.09531 1.59178
Kinetic 1358.57372 1321.62442 1336.68489 9.13498 -1.87859 23.53708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1537664 -5.6792782 -6.3242033 0.3654614 -1.1138655 0.5865711
in kB -2.1909834 -2.0220468 -2.2516656 0.1301187 -0.3965800 0.2088424
external PRESSURE = -2.1548986 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.166E+03 0.764E+02 -.300E+01 0.154E+03 -.840E+02 0.138E+01 0.128E+02 0.734E+01 0.278E+01 0.881E-04 0.419E-05 0.106E-03
-.454E+02 -.249E+01 -.819E+02 0.458E+02 0.430E+01 0.877E+02 -.368E+00 -.223E+01 -.643E+01 0.906E-05 0.118E-04 0.456E-04
-.102E+03 0.449E+02 0.157E+02 0.107E+03 -.494E+02 -.170E+02 -.546E+01 0.454E+01 0.135E+01 0.440E-04 -.510E-05 0.812E-05
0.898E+01 -.760E+02 -.434E+02 -.955E+01 0.815E+02 0.439E+02 0.547E+00 -.551E+01 -.435E+00 -.245E-05 -.361E-04 0.213E-04
0.626E+02 0.671E+01 -.508E+02 -.676E+02 -.914E+01 0.513E+02 0.503E+01 0.245E+01 -.445E+00 0.208E-04 0.765E-05 0.163E-04
-.382E+02 0.669E+01 -.832E+02 0.414E+02 -.845E+01 0.875E+02 -.317E+01 0.176E+01 -.433E+01 -.230E-04 0.503E-05 0.457E-06
-.368E+02 -.558E+02 0.530E+02 0.395E+02 0.587E+02 -.571E+02 -.268E+01 -.289E+01 0.409E+01 -.334E-04 -.336E-04 0.107E-04
0.597E+02 -.507E+02 0.109E+02 -.651E+02 0.521E+02 -.110E+02 0.537E+01 -.140E+01 0.157E+00 0.431E-04 -.330E-04 -.835E-05
-.346E+02 -.513E+02 -.507E+02 0.368E+02 0.529E+02 0.556E+02 -.218E+01 -.152E+01 -.490E+01 -.258E-04 -.330E-04 -.256E-04
0.866E+02 -.252E+02 0.137E+01 -.908E+02 0.287E+02 -.347E+01 0.411E+01 -.327E+01 0.196E+01 0.856E-05 0.102E-04 0.137E-04
0.538E+02 0.709E+02 -.102E+02 -.553E+02 -.767E+02 0.897E+01 0.134E+01 0.540E+01 0.122E+01 0.916E-05 0.640E-04 0.250E-04
0.299E+02 0.541E+01 -.850E+02 -.297E+02 -.482E+01 0.907E+02 -.592E-01 -.523E+00 -.557E+01 0.845E-05 0.188E-04 -.155E-04
-.410E+02 0.370E+02 -.599E+02 0.435E+02 -.378E+02 0.645E+02 -.259E+01 0.897E+00 -.470E+01 -.247E-05 0.909E-05 -.718E-05
0.548E+02 0.513E+02 -.983E+01 -.598E+02 -.529E+02 0.105E+02 0.520E+01 0.158E+01 -.642E+00 0.656E-04 -.430E-06 0.526E-05
-.359E+02 0.563E+02 0.424E+02 0.380E+02 -.589E+02 -.459E+02 -.231E+01 0.313E+01 0.364E+01 -.634E-05 0.211E-04 0.212E-04
0.560E+02 -.640E+02 -.230E+02 -.576E+02 0.685E+02 0.254E+02 0.160E+01 -.450E+01 -.240E+01 0.989E-05 -.105E-04 0.135E-04
0.563E+02 -.173E+02 0.664E+02 -.582E+02 0.174E+02 -.715E+02 0.191E+01 -.862E-01 0.506E+01 0.123E-05 -.122E-04 -.206E-04
0.674E+02 0.162E+02 -.207E+02 -.697E+02 -.204E+02 0.233E+02 0.228E+01 0.423E+01 -.260E+01 -.413E-05 -.242E-04 0.161E-04
0.571E+02 -.377E+02 0.348E+02 -.596E+02 0.428E+02 -.345E+02 0.247E+01 -.483E+01 -.240E+00 -.899E-05 0.416E-04 0.595E-05
-.171E+02 0.110E+02 0.816E+02 0.206E+02 -.111E+02 -.858E+02 -.333E+01 -.167E-01 0.415E+01 0.262E-04 0.156E-04 -.228E-04
0.647E+02 0.467E+02 0.411E+02 -.686E+02 -.504E+02 -.424E+02 0.389E+01 0.359E+01 0.132E+01 -.603E-05 0.154E-04 -.118E-04
0.636E+01 0.413E+01 0.904E+02 -.892E+01 -.530E+01 -.955E+02 0.250E+01 0.138E+01 0.492E+01 0.116E-04 0.253E-04 0.153E-05
-.904E+02 -.148E+02 0.404E+02 0.955E+02 0.164E+02 -.416E+02 -.512E+01 -.163E+01 0.123E+01 -.606E-05 0.449E-05 0.238E-05
-.108E+03 -.471E+02 0.162E+03 0.106E+03 0.535E+02 -.164E+03 0.168E+01 -.620E+01 0.186E+01 0.331E-04 0.154E-03 -.410E-04
0.317E+02 -.869E+02 -.241E+03 -.348E+02 0.883E+02 0.247E+03 0.312E+01 -.142E+01 -.593E+01 -.406E-04 0.231E-05 0.106E-03
-.228E+02 -.221E+03 0.279E+02 0.222E+02 0.227E+03 -.271E+02 0.584E+00 -.655E+01 -.796E+00 -.364E-04 -.871E-04 -.216E-04
0.222E+03 0.652E+02 -.138E+03 -.227E+03 -.671E+02 0.140E+03 0.542E+01 0.189E+01 -.258E+01 0.635E-04 0.124E-03 0.212E-04
-.435E+02 0.206E+03 -.263E+02 0.428E+02 -.212E+03 0.279E+02 0.645E+00 0.593E+01 -.166E+01 0.952E-04 -.137E-03 0.711E-04
0.176E+03 -.797E+02 0.358E+02 -.174E+03 0.790E+02 -.357E+02 -.199E+01 0.765E+00 -.861E-01 0.412E-04 -.519E-04 0.775E-05
0.112E+03 0.525E+02 0.152E+03 -.110E+03 -.536E+02 -.149E+03 -.171E+01 0.925E+00 -.329E+01 0.219E-04 0.114E-03 -.198E-04
0.721E+02 0.125E+03 0.185E+02 -.786E+02 -.129E+03 -.206E+02 0.667E+01 0.353E+01 0.194E+01 0.238E-04 0.153E-03 0.119E-03
0.297E+02 -.389E+02 0.560E+02 -.321E+02 0.381E+02 -.568E+02 0.233E+01 0.861E+00 0.892E+00 0.487E-04 -.798E-05 -.960E-05
-.208E+03 -.480E+02 -.150E+03 0.237E+03 0.359E+02 0.148E+03 -.289E+02 0.120E+02 0.279E+01 -.198E-04 -.318E-04 -.101E-03
-.159E+03 -.915E+02 0.197E+03 0.179E+03 0.776E+02 -.220E+03 -.206E+02 0.139E+02 0.227E+02 -.941E-04 -.186E-03 0.283E-04
0.555E+02 0.209E+02 -.159E+03 -.324E+02 0.127E+01 0.162E+03 -.230E+02 -.220E+02 -.347E+01 0.155E-03 0.112E-03 0.392E-04
-.161E+03 0.114E+03 0.836E+02 0.180E+03 -.938E+02 -.971E+02 -.192E+02 -.198E+02 0.136E+02 0.202E-03 0.700E-04 0.283E-04
-----------------------------------------------------------------------------------------------
0.533E+02 0.820E+01 -.252E+02 -.284E-13 0.000E+00 -.142E-12 -.532E+02 -.820E+01 0.252E+02 0.721E-03 0.293E-03 0.428E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.48224 6.58875 7.32897 0.126111 -0.330179 1.159163
6.56551 6.92798 8.31912 0.023138 -0.418077 -0.569227
7.28327 5.96968 7.13674 -0.048499 0.050287 0.036259
5.54363 10.61231 10.17976 -0.018148 -0.030098 0.005286
4.66127 9.04083 10.18582 0.035765 0.022310 -0.004325
6.27585 9.17215 10.94703 -0.027292 0.012162 -0.068384
6.78706 12.47298 5.95190 -0.006159 0.003989 -0.001161
5.19732 12.18128 6.71926 0.020339 0.030740 0.007439
6.69319 12.21040 7.71904 -0.020431 0.034354 -0.016066
2.27498 6.51649 8.86571 -0.127651 0.196444 -0.144640
2.80739 4.83241 9.01761 -0.157134 -0.390376 -0.040673
3.09159 5.97914 10.34665 0.212647 0.064138 0.085995
6.79582 2.53176 8.39318 -0.071429 0.093701 -0.106361
5.21236 2.38499 7.56130 0.129457 -0.019196 -0.010691
6.75196 2.06626 6.66380 -0.198275 0.509540 0.130415
3.56215 10.38907 7.81812 -0.033599 -0.035536 -0.027849
3.49821 9.47539 6.28871 -0.032100 0.015031 -0.010572
3.41732 8.60863 7.84809 0.001288 0.014280 -0.007222
3.66560 6.68228 5.78578 -0.081246 0.263777 0.115444
4.85272 5.71905 4.88140 0.160184 -0.045995 -0.036212
3.37018 4.98217 5.46763 -0.026133 -0.108514 0.055359
6.01565 7.52128 5.52316 -0.056726 0.216261 -0.184324
7.53283 8.09226 6.23974 0.009646 -0.096226 -0.000432
6.49761 7.78680 6.46860 -0.119474 0.185738 -0.166698
5.65361 9.51661 10.10608 0.026132 -0.034958 -0.059701
6.26852 11.91522 6.74428 -0.012953 -0.086758 0.020182
3.06933 5.86829 9.25349 0.154582 -0.011014 -0.021191
6.26543 2.71044 7.43593 -0.053328 -0.140514 0.000140
3.87738 9.45741 7.32079 0.074982 0.020075 0.022281
4.15331 5.70419 5.73117 0.005823 -0.234074 -0.088569
4.98154 5.21241 7.38336 0.167586 -0.015855 -0.165134
5.73694 9.28658 7.33059 -0.068939 0.137856 0.077298
6.30936 9.14692 8.88931 -0.010838 -0.035825 -0.073394
6.46799 10.52176 6.50823 0.008539 0.056628 0.003507
4.33252 6.19699 8.66976 0.130731 0.092462 -0.045883
6.31826 4.09869 7.07751 -0.116596 0.013424 0.129941
-----------------------------------------------------------------------------------
total drift: 0.033075 0.005788 0.015388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.5873136372 eV
energy without entropy= -191.5308975336 energy(sigma->0) = -191.56850827
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %