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 0.366 0.493 0.490- 3 1.63 2 1.64 4 1.64 5 1.68
2 0.358 0.565 0.408- 6 1.43 1 1.64
3 0.446 0.498 0.512- 7 1.43 1 1.63
4 0.340 0.392 0.465- 8 1.43 1 1.64
5 0.318 0.519 0.578- 9 1.39 1 1.68
6 0.296 0.582 0.364- 12 1.10 10 1.10 11 1.10 2 1.43
7 0.477 0.454 0.586- 14 1.10 15 1.10 13 1.10 3 1.43
8 0.368 0.341 0.393- 16 1.10 18 1.10 17 1.10 4 1.43
9 0.322 0.601 0.620- 20 1.11 21 1.15 5 1.39
10 0.278 0.523 0.329- 6 1.10
11 0.258 0.604 0.412- 6 1.10
12 0.305 0.636 0.315- 6 1.10
13 0.456 0.387 0.597- 7 1.10
14 0.531 0.448 0.572- 7 1.10
15 0.471 0.493 0.648- 7 1.10
16 0.342 0.277 0.392- 8 1.10
17 0.360 0.374 0.329- 8 1.10
18 0.422 0.330 0.403- 8 1.10
19 0.388 0.633 0.650-
20 0.317 0.659 0.575- 9 1.11
21 0.280 0.602 0.672- 9 1.15
22 0.596 0.778 0.553-
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)
0.366491160 0.493003600 0.489603410
0.358225650 0.564606160 0.408089670
0.445924590 0.498124060 0.512398920
0.340041950 0.392493550 0.465039950
0.318081420 0.518727690 0.577612710
0.296385420 0.582241330 0.364117760
0.476956110 0.454227950 0.586155260
0.367669830 0.341114850 0.393472560
0.322228360 0.601143490 0.620019360
0.277681560 0.522890330 0.328574570
0.257551510 0.604319360 0.411538200
0.304958740 0.635686760 0.315333870
0.456463410 0.386855150 0.597277350
0.530714490 0.448320880 0.571837630
0.470642280 0.493374610 0.647737060
0.341757700 0.276537970 0.392365020
0.360253350 0.374425940 0.328688530
0.421622100 0.329512440 0.403003180
0.387529750 0.632715480 0.649940770
0.316703800 0.658640140 0.574551590
0.279585850 0.601684030 0.671809650
0.596005460 0.777518570 0.552793740
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)
0.36649116 0.49300360 0.48960341
0.35822565 0.56460616 0.40808967
0.44592459 0.49812406 0.51239892
0.34004195 0.39249355 0.46503995
0.31808142 0.51872769 0.57761271
0.29638542 0.58224133 0.36411776
0.47695611 0.45422795 0.58615526
0.36766983 0.34111485 0.39347256
0.32222836 0.60114349 0.62001936
0.27768156 0.52289033 0.32857457
0.25755151 0.60431936 0.41153820
0.30495874 0.63568676 0.31533387
0.45646341 0.38685515 0.59727735
0.53071449 0.44832088 0.57183763
0.47064228 0.49337461 0.64773706
0.34175770 0.27653797 0.39236502
0.36025335 0.37442594 0.32868853
0.42162210 0.32951244 0.40300318
0.38752975 0.63271548 0.64994077
0.31670380 0.65864014 0.57455159
0.27958585 0.60168403 0.67180965
0.59600546 0.77751857 0.55279374
position of ions in cartesian coordinates (Angst):
7.32982320 7.39505400 7.34405115
7.16451300 8.46909240 6.12134505
8.91849180 7.47186090 7.68598380
6.80083900 5.88740325 6.97559925
6.36162840 7.78091535 8.66419065
5.92770840 8.73361995 5.46176640
9.53912220 6.81341925 8.79232890
7.35339660 5.11672275 5.90208840
6.44456720 9.01715235 9.30029040
5.55363120 7.84335495 4.92861855
5.15103020 9.06479040 6.17307300
6.09917480 9.53530140 4.73000805
9.12926820 5.80282725 8.95916025
10.61428980 6.72481320 8.57756445
9.41284560 7.40061915 9.71605590
6.83515400 4.14806955 5.88547530
7.20506700 5.61638910 4.93032795
8.43244200 4.94268660 6.04504770
7.75059500 9.49073220 9.74911155
6.33407600 9.87960210 8.61827385
5.59171700 9.02526045 10.07714475
11.92010920 11.66277855 8.29190610
--------------------------------------------------------------------------------------------------------
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 258329. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2079. 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 1501
Maximum index for augmentation-charges 1514 (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) : 0.5118857E+03 (-0.1198187E+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 = 4000.26407600
-Hartree energ DENC = -5942.08580372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.80298953
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.01105728
eigenvalues EBANDS = -323.68351577
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 511.88569231 eV
energy without entropy = 511.87463504 energy(sigma->0) = 511.88200655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3711745E+03 (-0.3477177E+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 = 4000.26407600
-Hartree energ DENC = -5942.08580372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.80298953
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01895083
eigenvalues EBANDS = -694.82798492
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.71121506 eV
energy without entropy = 140.73016589 energy(sigma->0) = 140.71753200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2323554E+03 (-0.2294601E+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 = 4000.26407600
-Hartree energ DENC = -5942.08580372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.80298953
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -927.14590500
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64417316 eV
energy without entropy = -91.58775420 energy(sigma->0) = -91.62536684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3329875E+02 (-0.3321870E+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 = 4000.26407600
-Hartree energ DENC = -5942.08580372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.80298953
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -960.44465727
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.94292542 eV
energy without entropy = -124.88650646 energy(sigma->0) = -124.92411910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.7923620E+00 (-0.7905606E+00)
number of electron 57.0000004 magnetization
augmentation part 3.5635135 magnetization
Broyden mixing:
rms(total) = 0.20649E+01 rms(broyden)= 0.20626E+01
rms(prec ) = 0.22130E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -5942.08580372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.80298953
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -961.23701925
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.73528740 eV
energy without entropy = -125.67886844 energy(sigma->0) = -125.71648108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.9251327E+01 (-0.2342287E+01)
number of electron 57.0000005 magnetization
augmentation part 3.1269169 magnetization
Broyden mixing:
rms(total) = 0.10368E+01 rms(broyden)= 0.10365E+01
rms(prec ) = 0.10878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
1.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6058.37489044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.30888070
PAW double counting = 3006.63594306 -3000.09741060
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -840.73546395
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.48395993 eV
energy without entropy = -116.42754098 energy(sigma->0) = -116.46515361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1425708E+01 (-0.3065393E+00)
number of electron 57.0000005 magnetization
augmentation part 3.0477887 magnetization
Broyden mixing:
rms(total) = 0.45423E+00 rms(broyden)= 0.45412E+00
rms(prec ) = 0.48038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
1.2519 1.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6112.74114289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.38928534
PAW double counting = 4233.87802714 -4227.54406119
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -787.81934194
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.05825225 eV
energy without entropy = -115.00183329 energy(sigma->0) = -115.03944593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.3703780E+00 (-0.6844473E-01)
number of electron 57.0000005 magnetization
augmentation part 3.0835278 magnetization
Broyden mixing:
rms(total) = 0.11198E+00 rms(broyden)= 0.11194E+00
rms(prec ) = 0.13364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.2786 1.1722 1.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6138.41675472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.83766336
PAW double counting = 4931.57285958 -4925.18353882
entropy T*S EENTRO = -0.05640994
eigenvalues EBANDS = -763.27709394
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.68787422 eV
energy without entropy = -114.63146429 energy(sigma->0) = -114.66907091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.7360960E-01 (-0.1032903E-01)
number of electron 57.0000005 magnetization
augmentation part 3.0663778 magnetization
Broyden mixing:
rms(total) = 0.48110E-01 rms(broyden)= 0.48086E-01
rms(prec ) = 0.69783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.3498 1.7790 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6154.84548195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.56212421
PAW double counting = 5098.30340909 -5091.97662769
entropy T*S EENTRO = -0.04708918
eigenvalues EBANDS = -747.44599935
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.61426462 eV
energy without entropy = -114.56717545 energy(sigma->0) = -114.59856823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2704613E-01 (-0.5011152E-02)
number of electron 57.0000005 magnetization
augmentation part 3.0365335 magnetization
Broyden mixing:
rms(total) = 0.11031E+00 rms(broyden)= 0.11017E+00
rms(prec ) = 0.13119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
2.2731 1.8891 1.0565 1.0565 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6164.04623392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.76077065
PAW double counting = 5101.97895279 -5095.64417634
entropy T*S EENTRO = -0.06420585
eigenvalues EBANDS = -738.40772608
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.58721850 eV
energy without entropy = -114.52301265 energy(sigma->0) = -114.56581655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.2600577E-02 (-0.1043322E-02)
number of electron 57.0000005 magnetization
augmentation part 3.0653933 magnetization
Broyden mixing:
rms(total) = 0.46418E-01 rms(broyden)= 0.46057E-01
rms(prec ) = 0.69001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.1256 1.8723 0.9729 1.0862 1.0862 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6163.33543447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.72519913
PAW double counting = 5088.96924539 -5082.62128029
entropy T*S EENTRO = -0.03143971
eigenvalues EBANDS = -739.12630822
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.58461792 eV
energy without entropy = -114.55317821 energy(sigma->0) = -114.57413802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2887974E-02 (-0.1199702E-02)
number of electron 57.0000005 magnetization
augmentation part 3.0680656 magnetization
Broyden mixing:
rms(total) = 0.27830E-01 rms(broyden)= 0.27821E-01
rms(prec ) = 0.44834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
2.4920 2.4920 1.4207 1.0266 1.0266 0.8540 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6165.82333586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.71616254
PAW double counting = 5073.76416934 -5067.40385283
entropy T*S EENTRO = -0.03899807
eigenvalues EBANDS = -736.63127531
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.58172995 eV
energy without entropy = -114.54273188 energy(sigma->0) = -114.56873059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1851294E-01 (-0.2374658E-02)
number of electron 57.0000005 magnetization
augmentation part 3.0162435 magnetization
Broyden mixing:
rms(total) = 0.22793E+00 rms(broyden)= 0.22756E+00
rms(prec ) = 0.28580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
2.3483 2.3483 1.6186 1.0529 0.9996 0.8071 0.8071 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6174.78657558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.85252497
PAW double counting = 5064.58321611 -5058.21952946
entropy T*S EENTRO = -0.07924653
eigenvalues EBANDS = -727.78603264
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.60024289 eV
energy without entropy = -114.52099636 energy(sigma->0) = -114.57382738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.2207799E-01 (-0.2812422E-02)
number of electron 57.0000005 magnetization
augmentation part 3.0723113 magnetization
Broyden mixing:
rms(total) = 0.56941E-01 rms(broyden)= 0.55806E-01
rms(prec ) = 0.69887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
3.0631 2.4598 1.5055 1.0830 1.0830 1.0339 1.0339 0.4392 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6173.97484044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.85088214
PAW double counting = 5071.86283767 -5065.49340702
entropy T*S EENTRO = -0.03289298
eigenvalues EBANDS = -728.62614453
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.57816490 eV
energy without entropy = -114.54527192 energy(sigma->0) = -114.56720058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.8847462E-02 (-0.3037153E-03)
number of electron 57.0000005 magnetization
augmentation part 3.0699501 magnetization
Broyden mixing:
rms(total) = 0.56257E-01 rms(broyden)= 0.56208E-01
rms(prec ) = 0.69639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
3.2585 2.6152 1.6405 1.1150 1.1150 1.1375 1.1375 0.5869 0.5869 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6176.90499058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.89704150
PAW double counting = 5069.21385244 -5062.84572342
entropy T*S EENTRO = -0.03284683
eigenvalues EBANDS = -725.74974573
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.58701236 eV
energy without entropy = -114.55416553 energy(sigma->0) = -114.57606342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.4349716E-02 (-0.1804781E-03)
number of electron 57.0000005 magnetization
augmentation part 3.0668262 magnetization
Broyden mixing:
rms(total) = 0.50169E-01 rms(broyden)= 0.50167E-01
rms(prec ) = 0.62780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
4.6217 2.6202 2.2021 1.4491 1.1542 1.1542 1.0227 1.0227 0.6520 0.5684
0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6178.63095969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.90698588
PAW double counting = 5063.60462953 -5057.23626252
entropy T*S EENTRO = -0.03385623
eigenvalues EBANDS = -724.03729930
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.59136208 eV
energy without entropy = -114.55750585 energy(sigma->0) = -114.58007667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.3198598E-02 (-0.1020277E-03)
number of electron 57.0000005 magnetization
augmentation part 3.0599744 magnetization
Broyden mixing:
rms(total) = 0.17305E-01 rms(broyden)= 0.17239E-01
rms(prec ) = 0.21818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
5.3052 2.7151 2.1789 1.6305 1.1946 1.1946 1.0583 1.0583 0.9941 0.7031
0.5774 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6180.60142784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.91695550
PAW double counting = 5063.17992037 -5056.81012355
entropy T*S EENTRO = -0.04328461
eigenvalues EBANDS = -722.07200080
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.59456068 eV
energy without entropy = -114.55127607 energy(sigma->0) = -114.58013248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.4141561E-02 (-0.5661306E-04)
number of electron 57.0000005 magnetization
augmentation part 3.0496860 magnetization
Broyden mixing:
rms(total) = 0.33496E-01 rms(broyden)= 0.33384E-01
rms(prec ) = 0.41582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6247
5.8111 2.8223 2.0549 2.0549 1.3196 1.3196 1.2190 1.2190 0.9875 0.9049
0.6166 0.6166 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6181.31198044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.91600805
PAW double counting = 5063.30184648 -5056.93348894
entropy T*S EENTRO = -0.05515337
eigenvalues EBANDS = -721.35133427
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.59870224 eV
energy without entropy = -114.54354887 energy(sigma->0) = -114.58031778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1708867E-02 (-0.3655224E-04)
number of electron 57.0000005 magnetization
augmentation part 3.0540305 magnetization
Broyden mixing:
rms(total) = 0.16308E-01 rms(broyden)= 0.16306E-01
rms(prec ) = 0.20492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
6.5692 3.2163 2.3675 1.9404 1.5324 1.2776 1.2776 1.0434 1.0434 0.8256
0.8256 0.6445 0.6102 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 4000.26407600
-Hartree energ DENC = -6181.11758950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.90457617
PAW double counting = 5065.18442400 -5058.81450732
entropy T*S EENTRO = -0.05163812
eigenvalues EBANDS = -721.54107659
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.60041111 eV
energy without entropy = -114.54877298 energy(sigma->0) = -114.58319840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------