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 2024.08.17 00:12:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.365 0.493 0.491- 3 1.64 4 1.64 2 1.64 5 1.65
2 0.358 0.564 0.409- 6 1.43 1 1.64
3 0.445 0.498 0.513- 7 1.43 1 1.64
4 0.339 0.392 0.467- 8 1.43 1 1.64
5 0.317 0.518 0.578- 9 1.45 1 1.65
6 0.296 0.581 0.364- 12 1.10 10 1.10 11 1.10 2 1.43
7 0.476 0.454 0.587- 14 1.10 15 1.10 13 1.10 3 1.43
8 0.366 0.341 0.395- 16 1.10 18 1.10 17 1.10 4 1.43
9 0.323 0.603 0.624- 19 1.10 20 1.12 21 1.14 5 1.45
10 0.278 0.522 0.327- 6 1.10
11 0.256 0.601 0.412- 6 1.10
12 0.304 0.636 0.317- 6 1.10
13 0.455 0.388 0.600- 7 1.10
14 0.530 0.445 0.571- 7 1.10
15 0.472 0.495 0.648- 7 1.10
16 0.340 0.277 0.393- 8 1.10
17 0.359 0.375 0.330- 8 1.10
18 0.420 0.330 0.404- 8 1.10
19 0.371 0.618 0.654- 9 1.10
20 0.313 0.658 0.575- 9 1.12
21 0.279 0.602 0.672- 9 1.14
22 0.629 0.796 0.534-
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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)
0.365118020 0.493051370 0.491495080
0.357582780 0.563867850 0.408658470
0.445242950 0.497989390 0.513208980
0.339191290 0.392265460 0.466503210
0.317494500 0.518225980 0.577518140
0.295788720 0.581136340 0.364359660
0.476491600 0.454143140 0.586703160
0.366420030 0.341390370 0.394621310
0.322737590 0.602723060 0.623533030
0.278436290 0.522416480 0.326735400
0.256228810 0.600661300 0.411709690
0.304011000 0.636276190 0.317312310
0.454514090 0.387973690 0.599805320
0.529769470 0.445493870 0.570713690
0.472397290 0.494637210 0.647647230
0.340484770 0.276755920 0.393270310
0.358752410 0.374970270 0.330047630
0.420384530 0.329614360 0.403623550
0.371303290 0.618370000 0.653760820
0.312915230 0.658277020 0.575484620
0.278668050 0.602138780 0.671943950
0.629144510 0.795569800 0.533540460
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 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 4 4 13
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 = 95; 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
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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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 13
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 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36511802 0.49305137 0.49149508
0.35758278 0.56386785 0.40865847
0.44524295 0.49798939 0.51320898
0.33919129 0.39226546 0.46650321
0.31749450 0.51822598 0.57751814
0.29578872 0.58113634 0.36435966
0.47649160 0.45414314 0.58670316
0.36642003 0.34139037 0.39462131
0.32273759 0.60272306 0.62353303
0.27843629 0.52241648 0.32673540
0.25622881 0.60066130 0.41170969
0.30401100 0.63627619 0.31731231
0.45451409 0.38797369 0.59980532
0.52976947 0.44549387 0.57071369
0.47239729 0.49463721 0.64764723
0.34048477 0.27675592 0.39327031
0.35875241 0.37497027 0.33004763
0.42038453 0.32961436 0.40362355
0.37130329 0.61837000 0.65376082
0.31291523 0.65827702 0.57548462
0.27866805 0.60213878 0.67194395
0.62914451 0.79556980 0.53354046
position of ions in cartesian coordinates (Angst):
7.30236040 7.39577055 7.37242620
7.15165560 8.45801775 6.12987705
8.90485900 7.46984085 7.69813470
6.78382580 5.88398190 6.99754815
6.34989000 7.77338970 8.66277210
5.91577440 8.71704510 5.46539490
9.52983200 6.81214710 8.80054740
7.32840060 5.12085555 5.91931965
6.45475180 9.04084590 9.35299545
5.56872580 7.83624720 4.90103100
5.12457620 9.00991950 6.17564535
6.08022000 9.54414285 4.75968465
9.09028180 5.81960535 8.99707980
10.59538940 6.68240805 8.56070535
9.44794580 7.41955815 9.71470845
6.80969540 4.15133880 5.89905465
7.17504820 5.62455405 4.95071445
8.40769060 4.94421540 6.05435325
7.42606580 9.27555000 9.80641230
6.25830460 9.87415530 8.63226930
5.57336100 9.03208170 10.07915925
12.58289020 11.93354700 8.00310690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 258325. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2075. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 67. kBytes
wavefun : 18378. 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 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1495
Maximum index for augmentation-charges 1506 (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 : 102
total energy-change (2. order) : 0.5149851E+03 (-0.1199973E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -5941.90279028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.09650788
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.02007435
eigenvalues EBANDS = -325.54374900
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.98514420 eV
energy without entropy = 514.96506985 energy(sigma->0) = 514.97845275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3795482E+03 (-0.3568470E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -5941.90279028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.09650788
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.04496963
eigenvalues EBANDS = -705.02694205
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.43690716 eV
energy without entropy = 135.48187679 energy(sigma->0) = 135.45189704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2311862E+03 (-0.2278852E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -5941.90279028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.09650788
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -936.20167251
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74927262 eV
energy without entropy = -95.69285366 energy(sigma->0) = -95.73046630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3102889E+02 (-0.3095963E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -5941.90279028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.09650788
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -967.23055883
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.77815894 eV
energy without entropy = -126.72173998 energy(sigma->0) = -126.75935262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.6436129E+00 (-0.6422272E+00)
number of electron 57.0000006 magnetization
augmentation part 3.5724717 magnetization
Broyden mixing:
rms(total) = 0.20976E+01 rms(broyden)= 0.20953E+01
rms(prec ) = 0.22478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -5941.90279028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.09650788
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -967.87417169
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.42177181 eV
energy without entropy = -127.36535285 energy(sigma->0) = -127.40296549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.9627426E+01 (-0.2298649E+01)
number of electron 57.0000003 magnetization
augmentation part 3.1415056 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10495E+01
rms(prec ) = 0.11037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
1.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6060.13373046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.72706019
PAW double counting = 3025.16140104 -3018.63846420
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -845.16373014
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.79434602 eV
energy without entropy = -117.73792706 energy(sigma->0) = -117.77553970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1568795E+01 (-0.3472729E+00)
number of electron 57.0000002 magnetization
augmentation part 3.0591027 magnetization
Broyden mixing:
rms(total) = 0.45617E+00 rms(broyden)= 0.45607E+00
rms(prec ) = 0.48271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
1.2726 1.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6119.51083926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.04292163
PAW double counting = 4309.30961386 -4303.02167956
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -787.29868558
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.22555135 eV
energy without entropy = -116.16913239 energy(sigma->0) = -116.20674503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.3867492E+00 (-0.6637824E-01)
number of electron 57.0000003 magnetization
augmentation part 3.0955544 magnetization
Broyden mixing:
rms(total) = 0.10998E+00 rms(broyden)= 0.10993E+00
rms(prec ) = 0.13270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
2.2923 1.1953 1.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6146.04635407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.50842994
PAW double counting = 5017.81105905 -5011.46287296
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -761.90218171
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.83880215 eV
energy without entropy = -115.78238323 energy(sigma->0) = -115.81999585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.7643268E-01 (-0.1103123E-01)
number of electron 57.0000002 magnetization
augmentation part 3.0739429 magnetization
Broyden mixing:
rms(total) = 0.45528E-01 rms(broyden)= 0.45498E-01
rms(prec ) = 0.66038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
1.0730 1.0730 2.2984 1.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6163.11724451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.25029262
PAW double counting = 5182.86056456 -5176.57717204
entropy T*S EENTRO = -0.05496919
eigenvalues EBANDS = -745.43337743
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76236947 eV
energy without entropy = -115.70740029 energy(sigma->0) = -115.74404641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.2467919E-01 (-0.3296673E-02)
number of electron 57.0000003 magnetization
augmentation part 3.0781659 magnetization
Broyden mixing:
rms(total) = 0.37395E-01 rms(broyden)= 0.37351E-01
rms(prec ) = 0.60151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
2.2865 1.8721 1.0710 1.0710 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6171.39415638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.40026779
PAW double counting = 5178.13534770 -5171.82720931
entropy T*S EENTRO = -0.03632888
eigenvalues EBANDS = -737.32514773
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.73769029 eV
energy without entropy = -115.70136141 energy(sigma->0) = -115.72558066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.3544982E-03 (-0.2622005E-03)
number of electron 57.0000003 magnetization
augmentation part 3.0767024 magnetization
Broyden mixing:
rms(total) = 0.38382E-01 rms(broyden)= 0.38380E-01
rms(prec ) = 0.61028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
2.2663 1.9319 1.0739 1.0739 0.2419 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6171.39581409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.40055050
PAW double counting = 5178.13300994 -5171.82487322
entropy T*S EENTRO = -0.03631566
eigenvalues EBANDS = -737.32342978
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.73733579 eV
energy without entropy = -115.70102013 energy(sigma->0) = -115.72523057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1198422E-02 (-0.3667051E-03)
number of electron 57.0000003 magnetization
augmentation part 3.0737436 magnetization
Broyden mixing:
rms(total) = 0.48424E-01 rms(broyden)= 0.48420E-01
rms(prec ) = 0.70795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.4254 2.4254 1.3124 0.9330 0.9330 0.0895 0.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6172.46113335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.43413879
PAW double counting = 5163.76988970 -5157.46945709
entropy T*S EENTRO = -0.03206798
eigenvalues EBANDS = -736.28704394
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.73613737 eV
energy without entropy = -115.70406939 energy(sigma->0) = -115.72544804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1901652E-01 (-0.5300167E-02)
number of electron 57.0000003 magnetization
augmentation part 3.0834816 magnetization
Broyden mixing:
rms(total) = 0.59993E-01 rms(broyden)= 0.59980E-01
rms(prec ) = 0.68810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
3.0993 2.4121 1.2692 1.2692 0.9988 0.9988 0.1162 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6180.49965378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.52798170
PAW double counting = 5260.31297960 -5253.98887304
entropy T*S EENTRO = -0.03753452
eigenvalues EBANDS = -728.34155732
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.71712085 eV
energy without entropy = -115.67958633 energy(sigma->0) = -115.70460934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1888660E-01 (-0.7906190E-02)
number of electron 57.0000003 magnetization
augmentation part 3.0988926 magnetization
Broyden mixing:
rms(total) = 0.14112E+00 rms(broyden)= 0.14111E+00
rms(prec ) = 0.14688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
3.5996 2.1338 2.1338 1.5160 1.0655 1.0655 0.8479 0.1173 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6185.90981545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.51632130
PAW double counting = 5362.18283962 -5355.82962259
entropy T*S EENTRO = -0.04356654
eigenvalues EBANDS = -722.96170030
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.73600745 eV
energy without entropy = -115.69244091 energy(sigma->0) = -115.72148527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2834601E-01 (-0.1944198E-02)
number of electron 57.0000003 magnetization
augmentation part 3.0943922 magnetization
Broyden mixing:
rms(total) = 0.18182E+00 rms(broyden)= 0.18180E+00
rms(prec ) = 0.19025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
3.5864 2.6252 1.9225 1.2946 0.9931 0.9441 0.9441 0.6832 0.1173 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6190.54152175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.53219275
PAW double counting = 5448.04964145 -5441.67675857
entropy T*S EENTRO = -0.05546385
eigenvalues EBANDS = -718.38197999
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76435346 eV
energy without entropy = -115.70888960 energy(sigma->0) = -115.74586551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.6774510E-03 (-0.9724227E-04)
number of electron 57.0000003 magnetization
augmentation part 3.0950636 magnetization
Broyden mixing:
rms(total) = 0.17154E+00 rms(broyden)= 0.17154E+00
rms(prec ) = 0.17961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
3.9330 2.5450 2.1175 1.3836 1.3836 1.4433 0.9200 0.9200 0.7625 0.1173
0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6190.35107712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.51188807
PAW double counting = 5417.74706227 -5411.37289177
entropy T*S EENTRO = -0.05427909
eigenvalues EBANDS = -718.55391488
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76367601 eV
energy without entropy = -115.70939692 energy(sigma->0) = -115.74558298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5844737E-02 (-0.5371653E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0412441 magnetization
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16289E+00
rms(prec ) = 0.20509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
3.6832 2.5712 2.0520 1.5427 1.5427 1.4358 0.9333 0.9333 0.8105 0.1173
0.0433 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6191.36678004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.54874152
PAW double counting = 5287.50950065 -5281.14072389
entropy T*S EENTRO = -0.07320742
eigenvalues EBANDS = -717.54489861
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.75783127 eV
energy without entropy = -115.68462385 energy(sigma->0) = -115.73342880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.4334249E-02 (-0.9670157E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0296893 magnetization
Broyden mixing:
rms(total) = 0.17891E+00 rms(broyden)= 0.17889E+00
rms(prec ) = 0.22869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
3.8974 2.5496 2.1326 1.3425 1.3425 1.4220 0.9528 0.9528 0.8534 0.3989
0.3989 0.1173 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6191.00432442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.55987011
PAW double counting = 5241.81008778 -5235.44672852
entropy T*S EENTRO = -0.07492285
eigenvalues EBANDS = -717.90701564
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.75349702 eV
energy without entropy = -115.67857417 energy(sigma->0) = -115.72852274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.2962100E-02 (-0.3908342E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0271782 magnetization
Broyden mixing:
rms(total) = 0.18325E+00 rms(broyden)= 0.18325E+00
rms(prec ) = 0.23435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
3.8870 2.5513 2.1381 1.3659 1.3659 1.4235 0.9528 0.9528 0.8542 0.3878
0.3878 0.1173 0.0433 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4004.73821226
-Hartree energ DENC = -6190.93564523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.56577542
PAW double counting = 5230.99454523 -5224.63523117
entropy T*S EENTRO = -0.07520283
eigenvalues EBANDS = -717.97431285
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.75053492 eV
energy without entropy = -115.67533210 energy(sigma->0) = -115.72546731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------