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 2023.05.23 17:46:13
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 = 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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.418 0.527 0.330- 8 1.97 12 2.05 11 2.08 20 2.11 7 2.15 2 3.16
2 0.473 0.519 0.491- 10 1.97 9 1.98 7 2.04 12 2.04 1 3.16
3 0.975 0.003 0.424- 7 2.03 12 2.03 8 2.08 9 2.11 10 2.13 11 2.33
4 0.034 0.036 0.991- 16 2.05 13 2.05 17 2.06 18 2.11 14 2.22 15 2.23
5 0.556 0.552 0.919- 14 1.98 18 1.98 16 2.04 13 2.04 6 3.19
6 0.551 0.563 0.082- 15 2.03 17 2.07 16 2.07 19 2.08 13 2.09 5 3.19
7 0.652 0.727 0.411- 3 2.03 2 2.04 1 2.15
8 0.153 0.847 0.334- 1 1.97 3 2.08
9 0.174 0.803 0.507- 2 1.98 3 2.11
10 0.757 0.219 0.504- 2 1.97 3 2.13
11 0.764 0.257 0.335- 21 0.98 1 2.08 3 2.33
12 0.255 0.327 0.414- 3 2.03 2 2.04 1 2.05
13 0.744 0.355 0.000- 5 2.04 4 2.05 6 2.09
14 0.261 0.259 0.907- 5 1.98 4 2.22
15 0.256 0.254 0.077- 22 1.01 6 2.03 4 2.23
16 0.352 0.746 0.999- 5 2.04 4 2.05 6 2.07
17 0.867 0.866 0.079- 4 2.06 6 2.07
18 0.847 0.846 0.904- 5 1.98 4 2.11
19 0.558 0.598 0.189- 20 1.47 6 2.08
20 0.361 0.416 0.226- 19 1.47 1 2.11
21 0.796 0.143 0.294- 11 0.98
22 0.158 0.156 0.116- 15 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.1195914820
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.5156171400)
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 : 437.9642
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
position of ions in fractional coordinates (direct lattice)
0.418390810 0.526675500 0.329899790
0.472859640 0.518507830 0.491497310
0.975410190 0.002946120 0.423824890
0.034085500 0.036476880 0.990621740
0.555773530 0.552139970 0.919117910
0.551392450 0.563358340 0.082323610
0.651636910 0.726934070 0.411101870
0.152915090 0.846553200 0.333930520
0.174069740 0.803039480 0.507442250
0.757345930 0.219351120 0.503673260
0.764205920 0.256696390 0.335154890
0.254553490 0.326780890 0.414363190
0.743861390 0.354534140 0.000298600
0.260933330 0.259475150 0.906820910
0.256182380 0.254397950 0.076676460
0.352417840 0.745872000 0.998631990
0.866896670 0.866063510 0.078633700
0.847470000 0.845891800 0.904120920
0.558081360 0.598001520 0.188677350
0.361314100 0.416158660 0.226169940
0.795990120 0.143486230 0.293838690
0.158047350 0.156476660 0.115815420
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.051241013 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.051241013
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 55296
max r-space proj IRMAX = 1441 max aug-charges IRDMAX= 5837
dimension x,y,z NGX = 24 NGY = 24 NGZ = 96
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 192
support grid NGXF= 48 NGYF= 48 NGZF= 192
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.36 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. 7.73 7.73 31.83*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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
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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.91 134.34
Fermi-wavevector in a.u.,A,eV,Ry = 1.194203 2.256717 19.403563 1.426122
Thomas-Fermi vector in A = 2.330199
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 17
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 : 437.96
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.41839081 0.52667550 0.32989979
0.47285964 0.51850783 0.49149731
0.97541019 0.00294612 0.42382489
0.03408550 0.03647688 0.99062174
0.55577353 0.55213997 0.91911791
0.55139245 0.56335834 0.08232361
0.65163691 0.72693407 0.41110187
0.15291509 0.84655320 0.33393052
0.17406974 0.80303948 0.50744225
0.75734593 0.21935112 0.50367326
0.76420592 0.25669639 0.33515489
0.25455349 0.32678089 0.41436319
0.74386139 0.35453414 0.00029860
0.26093333 0.25947515 0.90682091
0.25618238 0.25439795 0.07667646
0.35241784 0.74587200 0.99863199
0.86689667 0.86606351 0.07863370
0.84747000 0.84589180 0.90412092
0.55808136 0.59800152 0.18867735
0.36131410 0.41615866 0.22616994
0.79599012 0.14348623 0.29383869
0.15804735 0.15647666 0.11581542
position of ions in cartesian coordinates (Angst):
1.98203023 2.49500405 6.43819800
2.24006379 2.45631159 9.59187333
4.62078143 0.01395657 8.27120429
0.16147222 0.17280083 19.33259461
2.63284927 2.61563612 17.93715324
2.61209491 2.66878056 1.60659605
3.08697998 3.44368296 8.02290670
0.72440007 4.01035108 6.51686018
0.82461536 3.80421484 9.90304867
3.58775215 1.03912548 9.82949451
3.62024978 1.21604011 6.54075452
1.20588861 1.54804931 8.08655337
3.52387225 1.67952395 0.00582736
1.23611164 1.22920384 17.69716969
1.21360510 1.20515178 1.49638844
1.66949846 3.53339705 19.48891958
4.10672359 4.10277668 1.53458518
4.01469421 4.00721785 17.64447772
2.64378208 2.83289466 3.68215493
1.71164245 1.97145594 4.41384596
3.77082012 0.67973301 5.73444337
0.74871297 0.74127219 2.26020940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7935
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7968
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7968
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7937
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7937
maximum and minimum number of plane-waves per node : 7968 7935
maximum number of plane-waves: 7968
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 31
IXMIN= -8 IYMIN= -8 IZMIN= -31
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 91221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 33447. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 63
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 14175 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1364
Maximum index for augmentation-charges 2747 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.233
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2562364E+04 (-0.6509369E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -19879.98890538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.55917074
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02176211
eigenvalues EBANDS = 587.31696734
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2562.36419194 eV
energy without entropy = 2562.38595405 energy(sigma->0) = 2562.37144598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.2187751E+04 (-0.2108449E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -19879.98890538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.55917074
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00425105
eigenvalues EBANDS = -1600.45155585
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.61317980 eV
energy without entropy = 374.61743086 energy(sigma->0) = 374.61459682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4768067E+03 (-0.4648669E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -19879.98890538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.55917074
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00546147
eigenvalues EBANDS = -2077.26799274
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.19354456 eV
energy without entropy = -102.19900603 energy(sigma->0) = -102.19536505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4212109E+02 (-0.4149075E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -19879.98890538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.55917074
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01230619
eigenvalues EBANDS = -2119.39592822
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.31463532 eV
energy without entropy = -144.32694151 energy(sigma->0) = -144.31873738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1508299E+01 (-0.1499954E+01)
number of electron 169.9999948 magnetization
augmentation part 56.9422545 magnetization
Broyden mixing:
rms(total) = 0.28579E+01 rms(broyden)= 0.28542E+01
rms(prec ) = 0.31377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -19879.98890538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.55917074
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01243826
eigenvalues EBANDS = -2120.90435921
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.82293424 eV
energy without entropy = -145.83537250 energy(sigma->0) = -145.82708033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2285774E+02 (-0.8513391E+01)
number of electron 169.9999994 magnetization
augmentation part 53.9738816 magnetization
Broyden mixing:
rms(total) = 0.10823E+01 rms(broyden)= 0.10798E+01
rms(prec ) = 0.11197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20062.50929695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.42283398
PAW double counting = 16375.18504879 -16607.19807042
entropy T*S EENTRO = -0.03081916
eigenvalues EBANDS = -1945.91900782
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.96519042 eV
energy without entropy = -122.93437126 energy(sigma->0) = -122.95491736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2137063E+00 (-0.1074681E+01)
number of electron 169.9999987 magnetization
augmentation part 54.1651575 magnetization
Broyden mixing:
rms(total) = 0.70513E+00 rms(broyden)= 0.70481E+00
rms(prec ) = 0.73711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
1.2205 1.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20057.11380430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.70454728
PAW double counting = 17794.70172006 -18030.69791286
entropy T*S EENTRO = 0.01901058
eigenvalues EBANDS = -1946.87657866
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.17889674 eV
energy without entropy = -123.19790732 energy(sigma->0) = -123.18523360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9733505E-01 (-0.3234588E+00)
number of electron 169.9999979 magnetization
augmentation part 54.0377689 magnetization
Broyden mixing:
rms(total) = 0.43917E+00 rms(broyden)= 0.43816E+00
rms(prec ) = 0.52989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.9458 1.0208 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20065.56025272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.48468979
PAW double counting = 18885.47294211 -19125.74116968
entropy T*S EENTRO = -0.03734997
eigenvalues EBANDS = -1933.97921248
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.27623178 eV
energy without entropy = -123.23888181 energy(sigma->0) = -123.26378179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.4138341E+00 (-0.8156317E-01)
number of electron 169.9999985 magnetization
augmentation part 54.1811996 magnetization
Broyden mixing:
rms(total) = 0.12107E+00 rms(broyden)= 0.11943E+00
rms(prec ) = 0.13792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.3671 0.9466 0.9466 0.4620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20062.26068987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40003623
PAW double counting = 19495.26001276 -19738.30320180
entropy T*S EENTRO = -0.01019288
eigenvalues EBANDS = -1934.03248325
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86239767 eV
energy without entropy = -122.85220478 energy(sigma->0) = -122.85900004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.4534176E-02 (-0.2393123E-01)
number of electron 169.9999983 magnetization
augmentation part 54.0764605 magnetization
Broyden mixing:
rms(total) = 0.73763E-01 rms(broyden)= 0.73408E-01
rms(prec ) = 0.93230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
2.3354 0.9178 0.9178 0.7842 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20073.54859096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.80262642
PAW double counting = 19775.79092212 -20019.58313041
entropy T*S EENTRO = -0.03033489
eigenvalues EBANDS = -1922.38254528
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86693184 eV
energy without entropy = -122.83659695 energy(sigma->0) = -122.85682021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2875536E-02 (-0.3943587E-02)
number of electron 169.9999984 magnetization
augmentation part 54.0994204 magnetization
Broyden mixing:
rms(total) = 0.42587E-01 rms(broyden)= 0.42071E-01
rms(prec ) = 0.51541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
2.3080 1.4729 0.9658 0.7858 0.7858 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20075.19333414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.84119912
PAW double counting = 19771.60988839 -20015.56685928
entropy T*S EENTRO = -0.01678528
eigenvalues EBANDS = -1920.62228628
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86405631 eV
energy without entropy = -122.84727103 energy(sigma->0) = -122.85846121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1607534E-02 (-0.1263785E-02)
number of electron 169.9999984 magnetization
augmentation part 54.0616350 magnetization
Broyden mixing:
rms(total) = 0.33592E-01 rms(broyden)= 0.33411E-01
rms(prec ) = 0.43300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.4888 2.4888 0.9390 0.9390 0.7232 0.7232 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20080.65134701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.93084888
PAW double counting = 19764.13168281 -20008.25428053
entropy T*S EENTRO = -0.02614774
eigenvalues EBANDS = -1915.08054141
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86566384 eV
energy without entropy = -122.83951610 energy(sigma->0) = -122.85694793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.3767557E-03 (-0.5548326E-03)
number of electron 169.9999984 magnetization
augmentation part 54.0948449 magnetization
Broyden mixing:
rms(total) = 0.26517E-01 rms(broyden)= 0.26175E-01
rms(prec ) = 0.34800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.4346 2.4346 0.9570 0.9570 0.8186 0.8186 0.5755 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20084.56872382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.91395315
PAW double counting = 19756.61424848 -20001.04529629
entropy T*S EENTRO = -0.01580074
eigenvalues EBANDS = -1910.84854253
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86604060 eV
energy without entropy = -122.85023986 energy(sigma->0) = -122.86077368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.4318046E-03 (-0.1304557E-03)
number of electron 169.9999984 magnetization
augmentation part 54.0863721 magnetization
Broyden mixing:
rms(total) = 0.82011E-02 rms(broyden)= 0.81435E-02
rms(prec ) = 0.12882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.6136 2.0027 2.0027 0.9588 0.9588 0.7983 0.7983 0.6045 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20086.01102496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.92430948
PAW double counting = 19761.08283971 -20005.50243519
entropy T*S EENTRO = -0.02013352
eigenvalues EBANDS = -1909.42328548
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86560879 eV
energy without entropy = -122.84547527 energy(sigma->0) = -122.85889762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1326217E-02 (-0.1118113E-03)
number of electron 169.9999984 magnetization
augmentation part 54.0828475 magnetization
Broyden mixing:
rms(total) = 0.46061E-02 rms(broyden)= 0.45324E-02
rms(prec ) = 0.68604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
2.8352 2.1926 2.1926 0.9610 0.9610 0.8264 0.8264 0.7905 0.6194 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20089.62169701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.94836082
PAW double counting = 19758.78947608 -20003.12823040
entropy T*S EENTRO = -0.02140557
eigenvalues EBANDS = -1905.91756008
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86693501 eV
energy without entropy = -122.84552944 energy(sigma->0) = -122.85979982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1210
total energy-change (2. order) :-0.6721501E-03 (-0.2854429E-04)
number of electron 169.9999984 magnetization
augmentation part 54.0812718 magnetization
Broyden mixing:
rms(total) = 0.53128E-02 rms(broyden)= 0.52878E-02
rms(prec ) = 0.69079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
3.3070 2.4523 1.5680 1.5680 0.9609 0.9609 0.8144 0.8144 0.8152 0.6072
0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20091.48318235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.95802122
PAW double counting = 19752.60609313 -19996.91423197
entropy T*S EENTRO = -0.02205457
eigenvalues EBANDS = -1904.09637379
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86760716 eV
energy without entropy = -122.84555259 energy(sigma->0) = -122.86025564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4950048E-03 (-0.1381715E-04)
number of electron 169.9999984 magnetization
augmentation part 54.0844115 magnetization
Broyden mixing:
rms(total) = 0.22799E-02 rms(broyden)= 0.22465E-02
rms(prec ) = 0.31921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
4.0722 2.5055 1.9408 1.5267 0.9184 0.9184 0.9548 0.9548 0.8279 0.8279
0.3921 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20092.60562953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96110663
PAW double counting = 19749.63551433 -19993.93434083
entropy T*S EENTRO = -0.02104935
eigenvalues EBANDS = -1902.98782457
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86810216 eV
energy without entropy = -122.84705281 energy(sigma->0) = -122.86108571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3998954E-03 (-0.7104063E-05)
number of electron 169.9999984 magnetization
augmentation part 54.0828983 magnetization
Broyden mixing:
rms(total) = 0.14821E-02 rms(broyden)= 0.14743E-02
rms(prec ) = 0.19128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
5.0273 2.6861 2.4391 1.3993 1.3993 0.3920 0.8705 0.8705 0.9431 0.9431
0.7739 0.7739 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20093.58331391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96850945
PAW double counting = 19750.13714138 -19994.40502101
entropy T*S EENTRO = -0.02151570
eigenvalues EBANDS = -1902.04842343
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86850206 eV
energy without entropy = -122.84698636 energy(sigma->0) = -122.86133016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1414705E-03 (-0.3454438E-05)
number of electron 169.9999984 magnetization
augmentation part 54.0827759 magnetization
Broyden mixing:
rms(total) = 0.15280E-02 rms(broyden)= 0.15267E-02
rms(prec ) = 0.19106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
5.7053 2.8279 2.4857 1.5171 1.5171 0.3921 0.9409 0.9409 0.9523 0.9523
0.7874 0.7874 0.6030 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20094.04131963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96990088
PAW double counting = 19751.50883572 -19995.76846791
entropy T*S EENTRO = -0.02158506
eigenvalues EBANDS = -1901.60012869
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86864353 eV
energy without entropy = -122.84705847 energy(sigma->0) = -122.86144851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2960618E-04 (-0.6123650E-06)
number of electron 169.9999984 magnetization
augmentation part 54.0836992 magnetization
Broyden mixing:
rms(total) = 0.45626E-03 rms(broyden)= 0.43608E-03
rms(prec ) = 0.50962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
6.2316 2.7849 2.5350 1.7236 1.7236 1.0444 1.0444 0.3921 0.8889 0.8889
0.9344 0.7856 0.7856 0.6040 0.6970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20094.13583979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96867009
PAW double counting = 19752.04538914 -19996.30963868
entropy T*S EENTRO = -0.02128142
eigenvalues EBANDS = -1901.50009364
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86867314 eV
energy without entropy = -122.84739172 energy(sigma->0) = -122.86157933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1100347E-04 (-0.5975434E-06)
number of electron 169.9999984 magnetization
augmentation part 54.0837433 magnetization
Broyden mixing:
rms(total) = 0.31431E-03 rms(broyden)= 0.31394E-03
rms(prec ) = 0.34563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
6.5137 2.7498 2.4196 2.4196 1.5990 0.3921 0.8923 0.8923 1.0569 1.0053
1.0053 0.7960 0.7960 0.6036 0.8327 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20094.17592347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96823518
PAW double counting = 19752.21500793 -19996.48254429
entropy T*S EENTRO = -0.02131028
eigenvalues EBANDS = -1901.45627037
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86868414 eV
energy without entropy = -122.84737386 energy(sigma->0) = -122.86158071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2974823E-05 (-0.1865196E-06)
number of electron 169.9999984 magnetization
augmentation part 54.0837433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3619.77796833
-Hartree energ DENC = -20094.18936316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96851385
PAW double counting = 19752.27066363 -19996.53894649
entropy T*S EENTRO = -0.02133709
eigenvalues EBANDS = -1901.44233901
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86868711 eV
energy without entropy = -122.84735002 energy(sigma->0) = -122.86157475
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 314.03734 314.03734 314.03734
Ewald 11181.57572 11172.48329-18734.29929 150.51007 -15.85267 -170.00572
Hartree 16350.55774 16329.33545-12585.70897 76.90466 -8.78110 -87.66422
E(xc) -852.66679 -852.58216 -851.93787 0.33419 0.02184 -0.36195
Local -30639.78852-30605.00264 28261.85806 -206.55377 16.27501 235.77922
n-local 11.50097 12.01575 13.58415 2.17888 -1.28225 -4.75154
augment 1193.65096 1193.18168 1191.13830 -1.93533 1.11153 2.48880
Kinetic 2428.88844 2424.80806 2380.16370 -22.33775 9.68367 26.55058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2441421 -11.7232266 -11.1645850 -0.8990391 1.1760135 2.0351785
in kB -44.7919923 -42.8863591 -40.8427149 -3.2888996 4.3021379 7.4451684
external PRESSURE = -42.8403554 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 437.96
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.172E+02 -.122E+02 0.680E+01 0.127E+02 0.156E+02 -.500E+01 0.457E+01 -.342E+01 -.195E+01 0.467E-03 -.104E-02 -.313E-02
-.284E+02 0.888E+01 -.233E+04 0.283E+02 -.883E+01 0.232E+04 0.593E-01 -.472E-01 0.547E+01 -.248E-03 -.294E-03 -.182E-02
0.307E+02 -.746E+01 -.127E+04 -.285E+02 0.492E+01 0.126E+04 -.220E+01 0.255E+01 0.773E+00 0.297E-03 0.886E-03 -.309E-02
-.202E+02 -.276E+02 0.126E+04 0.171E+02 0.246E+02 -.126E+04 0.322E+01 0.327E+01 -.199E+01 0.949E-03 0.886E-03 0.654E-03
0.196E+01 0.819E+01 0.233E+04 -.297E+01 -.914E+01 -.232E+04 0.737E+00 0.694E+00 -.507E+01 -.867E-05 -.539E-04 -.609E-03
-.242E+02 -.128E+02 -.487E+01 0.279E+02 0.166E+02 0.335E+01 -.253E+01 -.276E+01 0.156E+01 -.144E-02 -.134E-02 0.233E-02
-.418E+02 -.554E+02 -.421E+03 0.411E+02 0.579E+02 0.415E+03 0.621E+00 -.258E+01 0.562E+01 0.340E-05 -.705E-04 -.152E-02
0.647E+02 -.834E+02 0.895E+02 -.731E+02 0.950E+02 -.104E+03 0.831E+01 -.115E+02 0.145E+02 0.218E-03 -.142E-03 -.976E-03
0.589E+02 -.552E+02 -.109E+04 -.696E+02 0.651E+02 0.111E+04 0.107E+02 -.996E+01 -.186E+02 -.177E-03 0.176E-03 -.132E-02
-.508E+02 0.557E+02 -.106E+04 0.610E+02 -.669E+02 0.108E+04 -.102E+02 0.112E+02 -.169E+02 0.181E-03 -.107E-03 -.146E-02
-.701E+02 0.430E+02 -.409E+01 0.757E+02 -.290E+02 0.287E+02 -.548E+01 -.141E+02 -.248E+02 -.518E-03 0.270E-03 -.119E-02
0.494E+02 0.487E+02 -.484E+03 -.528E+02 -.500E+02 0.483E+03 0.335E+01 0.128E+01 0.610E+00 -.122E-04 -.981E-04 -.166E-02
-.526E+02 0.510E+02 0.450E+03 0.543E+02 -.530E+02 -.447E+03 -.142E+01 0.192E+01 -.273E+01 -.580E-04 -.540E-04 0.106E-02
0.629E+02 0.626E+02 0.104E+04 -.743E+02 -.742E+02 -.106E+04 0.113E+02 0.115E+02 0.156E+02 -.268E-03 -.265E-03 0.112E-02
0.505E+02 0.550E+02 -.571E+00 -.442E+02 -.495E+02 -.198E+02 -.715E+01 -.636E+01 0.212E+02 0.815E-03 0.867E-03 0.412E-03
0.510E+02 -.518E+02 0.472E+03 -.532E+02 0.537E+02 -.471E+03 0.217E+01 -.160E+01 -.114E+01 -.547E-04 -.350E-04 0.113E-02
-.470E+02 -.456E+02 -.930E+02 0.536E+02 0.515E+02 0.108E+03 -.719E+01 -.660E+01 -.143E+02 -.310E-03 -.409E-03 0.466E-03
-.576E+02 -.575E+02 0.108E+04 0.685E+02 0.682E+02 -.110E+04 -.111E+02 -.109E+02 0.191E+02 0.250E-03 0.252E-03 0.851E-03
-.128E+03 -.128E+03 -.569E+02 0.152E+03 0.151E+03 0.611E+02 -.234E+02 -.229E+02 -.419E+01 -.672E-03 -.728E-03 -.266E-03
0.150E+03 0.152E+03 0.662E+02 -.173E+03 -.175E+03 -.686E+02 0.237E+02 0.240E+02 0.229E+01 0.461E-03 0.509E-03 -.129E-03
-.159E+02 0.469E+02 0.831E+02 0.173E+02 -.514E+02 -.897E+02 -.139E+01 0.445E+01 0.664E+01 -.728E-04 0.876E-04 -.164E-03
0.342E+02 0.336E+02 -.772E+02 -.371E+02 -.364E+02 0.822E+02 0.346E+01 0.346E+01 -.549E+01 0.265E-03 0.257E-03 -.133E-03
-----------------------------------------------------------------------------------------------
-.164E+00 0.284E+02 0.388E+01 0.142E-12 -.924E-13 -.327E-12 0.176E+00 -.284E+02 -.390E+01 0.638E-04 -.451E-03 -.944E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.98203 2.49500 6.43820 -0.005378 -0.004295 -0.145356
2.24006 2.45631 9.59187 0.038117 -0.001335 -0.277196
4.62078 0.01396 8.27120 0.012688 0.010003 -0.285970
0.16147 0.17280 19.33259 0.161933 0.180500 -0.379940
2.63285 2.61564 17.93715 -0.275724 -0.248464 0.354881
2.61209 2.66878 1.60660 1.151520 1.081791 0.045699
3.08698 3.44368 8.02291 -0.065306 -0.055719 -0.089831
0.72440 4.01035 6.51686 -0.084491 0.127840 -0.159651
0.82462 3.80421 9.90305 0.090111 -0.082991 0.327461
3.58775 1.03913 9.82949 -0.046296 0.057589 0.247173
3.62025 1.21604 6.54075 0.043103 -0.069018 -0.183122
1.20589 1.54805 8.08655 -0.035409 -0.052324 0.021564
3.52387 1.67952 0.00583 0.284989 -0.073510 -0.004470
1.23611 1.22920 17.69717 -0.052489 -0.031911 -0.021200
1.21361 1.20515 1.49639 -0.858101 -0.916132 0.811381
1.66950 3.53340 19.48892 -0.095880 0.295328 0.100519
4.10672 4.10278 1.53459 -0.655036 -0.654884 0.383499
4.01469 4.00722 17.64448 -0.278990 -0.252630 -0.187440
2.64378 2.83289 3.68215 -0.050274 -0.025884 0.067952
1.71164 1.97146 4.41385 0.164188 0.100429 -0.103897
3.77082 0.67973 5.73444 -0.003203 0.012467 -0.006205
0.74871 0.74127 2.26021 0.559927 0.603149 -0.515852
-----------------------------------------------------------------------------------
total drift: 0.012571 0.017708 -0.029529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.8686871133 eV
energy without entropy= -122.8473500233 energy(sigma->0) = -122.86157475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.1 %
volume of typ 2: 5.2 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.836 0.836 10.136 11.808
2 0.888 0.883 10.112 11.883
3 0.784 0.829 10.162 11.774
4 0.784 0.823 10.157 11.765
5 0.891 0.872 10.103 11.867
6 0.829 0.828 10.136 11.794
7 1.261 2.855 0.003 4.120
8 1.269 2.799 0.003 4.072
9 1.277 2.766 0.004 4.046
10 1.275 2.767 0.003 4.046
11 1.255 2.887 0.008 4.151
12 1.259 2.873 0.004 4.135
13 1.260 2.860 0.003 4.124
14 1.279 2.746 0.003 4.028
15 1.248 2.902 0.007 4.157
16 1.260 2.864 0.003 4.127
17 1.268 2.789 0.003 4.059
18 1.279 2.759 0.004 4.042
19 1.295 2.697 0.013 4.004
20 1.296 2.694 0.013 4.002
21 0.151 0.006 0.000 0.157
22 0.140 0.005 0.000 0.145
--------------------------------------------------
tot 23.09 44.34 60.88 128.31
total amount of memory used by VASP MPI-rank0 91221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 33447. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 130.241
User time (sec): 108.795
System time (sec): 21.445
Elapsed time (sec): 131.026
Maximum memory used (kb): 696344.
Average memory used (kb): N/A
Minor page faults: 252024
Major page faults: 0
Voluntary context switches: 8120