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 2024.10.19 20:28:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.581 0.588 0.459- 5 1.63 2 1.66 4 1.68 3 1.73 20 1.81
2 0.615 0.613 0.299- 17 1.42 1 1.66
3 0.667 0.717 0.535- 18 1.43 1 1.73
4 0.430 0.641 0.507- 19 1.42 1 1.68
5 0.715 0.514 0.516- 1 1.63
6 0.553 0.629 0.104- 17 1.10
7 0.428 0.568 0.217- 17 1.10
8 0.563 0.462 0.164- 17 1.10
9 0.795 0.876 0.524- 18 1.10
10 0.795 0.771 0.378- 18 1.10
11 0.876 0.717 0.529- 18 1.10
12 0.458 0.821 0.612- 19 1.11
13 0.291 0.783 0.557- 19 1.10
14 0.415 0.841 0.441- 19 1.11
15 0.471 0.387 0.552- 20 1.02
16 0.597 0.342 0.451- 20 1.02
17 0.535 0.565 0.191- 6 1.10 7 1.10 8 1.10 2 1.42
18 0.790 0.772 0.488- 9 1.10 11 1.10 10 1.10 3 1.43
19 0.397 0.778 0.530- 13 1.10 12 1.11 14 1.11 4 1.42
20 0.529 0.415 0.473- 15 1.02 16 1.02 1 1.81
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.581232370 0.587877450 0.459281040
0.615315850 0.613234160 0.298913920
0.667233950 0.716852230 0.535055640
0.429780600 0.641212890 0.506992080
0.714774090 0.513581310 0.515789310
0.553168640 0.629126130 0.103969800
0.428351990 0.567572590 0.216592260
0.563245450 0.461986830 0.164463940
0.795396620 0.875923230 0.524096290
0.794524940 0.771465260 0.378208060
0.876353750 0.717474250 0.528716250
0.457700360 0.820695640 0.612447120
0.290670410 0.782974640 0.556943170
0.414693550 0.840907760 0.440631460
0.471192560 0.387309470 0.551937690
0.596637580 0.341911560 0.451033960
0.535432790 0.565002300 0.191373300
0.789939350 0.772195280 0.488173520
0.397464120 0.777905850 0.530181890
0.529190100 0.415439890 0.473298190
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 3 12 3 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-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 1.00 12.01 14.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 51.0000 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 = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.00 337.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.607107 1.147265 5.014812 0.368578
Thomas-Fermi vector in A = 1.661446
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.58123237 0.58787745 0.45928104
0.61531585 0.61323416 0.29891392
0.66723395 0.71685223 0.53505564
0.42978060 0.64121289 0.50699208
0.71477409 0.51358131 0.51578931
0.55316864 0.62912613 0.10396980
0.42835199 0.56757259 0.21659226
0.56324545 0.46198683 0.16446394
0.79539662 0.87592323 0.52409629
0.79452494 0.77146526 0.37820806
0.87635375 0.71747425 0.52871625
0.45770036 0.82069564 0.61244712
0.29067041 0.78297464 0.55694317
0.41469355 0.84090776 0.44063146
0.47119256 0.38730947 0.55193769
0.59663758 0.34191156 0.45103396
0.53543279 0.56500230 0.19137330
0.78993935 0.77219528 0.48817352
0.39746412 0.77790585 0.53018189
0.52919010 0.41543989 0.47329819
position of ions in cartesian coordinates (Angst):
5.81232370 5.87877450 4.59281040
6.15315850 6.13234160 2.98913920
6.67233950 7.16852230 5.35055640
4.29780600 6.41212890 5.06992080
7.14774090 5.13581310 5.15789310
5.53168640 6.29126130 1.03969800
4.28351990 5.67572590 2.16592260
5.63245450 4.61986830 1.64463940
7.95396620 8.75923230 5.24096290
7.94524940 7.71465260 3.78208060
8.76353750 7.17474250 5.28716250
4.57700360 8.20695640 6.12447120
2.90670410 7.82974640 5.56943170
4.14693550 8.40907760 4.40631460
4.71192560 3.87309470 5.51937690
5.96637580 3.41911560 4.51033960
5.35432790 5.65002300 1.91373300
7.89939350 7.72195280 4.88173520
3.97464120 7.77905850 5.30181890
5.29190100 4.15439890 4.73298190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 105037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2087. kBytes
fftplans : 12087. kBytes
grid : 32675. kBytes
one-center: 61. kBytes
wavefun : 28127. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 51.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2280
Maximum index for augmentation-charges 1338 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.3785323E+03 (-0.1505268E+04)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3342.58459938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.22025809
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = 0.00238018
eigenvalues EBANDS = -323.81953302
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.53225729 eV
energy without entropy = 378.52987711 energy(sigma->0) = 378.53146390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.3930962E+03 (-0.3800107E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3342.58459938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.22025809
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.01232585
eigenvalues EBANDS = -716.90104961
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.56396532 eV
energy without entropy = -14.55163948 energy(sigma->0) = -14.55985671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9726261E+02 (-0.9683274E+02)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3342.58459938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.22025809
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05126652
eigenvalues EBANDS = -814.12471511
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.82657150 eV
energy without entropy = -111.77530498 energy(sigma->0) = -111.80948266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4342448E+01 (-0.4331348E+01)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3342.58459938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.22025809
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -818.46201152
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.16901930 eV
energy without entropy = -116.11260139 energy(sigma->0) = -116.15021333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5146928E-01 (-0.5145479E-01)
number of electron 50.9999945 magnetization
augmentation part 2.9963417 magnetization
Broyden mixing:
rms(total) = 0.19820E+01 rms(broyden)= 0.19800E+01
rms(prec ) = 0.25594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3342.58459938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.22025809
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05641810
eigenvalues EBANDS = -818.51348061
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.22048857 eV
energy without entropy = -116.16407048 energy(sigma->0) = -116.20168254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) : 0.9011538E+01 (-0.2892920E+01)
number of electron 50.9999949 magnetization
augmentation part 2.5759745 magnetization
Broyden mixing:
rms(total) = 0.10113E+01 rms(broyden)= 0.10109E+01
rms(prec ) = 0.12184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
1.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3452.92530733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.27980877
PAW double counting = 2635.06372129 -2627.18000622
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -703.91296555
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.20895106 eV
energy without entropy = -107.15253253 energy(sigma->0) = -107.19014488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.1379727E+01 (-0.3522522E+00)
number of electron 50.9999953 magnetization
augmentation part 2.5260713 magnetization
Broyden mixing:
rms(total) = 0.50529E+00 rms(broyden)= 0.50505E+00
rms(prec ) = 0.62692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
1.0154 1.6961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3494.49121929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.64515311
PAW double counting = 3568.08599492 -3560.38165840
entropy T*S EENTRO = -0.05641464
eigenvalues EBANDS = -663.15329628
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.82922406 eV
energy without entropy = -105.77280942 energy(sigma->0) = -105.81041918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.4647544E+00 (-0.1498000E+00)
number of electron 50.9999952 magnetization
augmentation part 2.5477172 magnetization
Broyden mixing:
rms(total) = 0.21909E+00 rms(broyden)= 0.21891E+00
rms(prec ) = 0.30764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.1150 1.1276 0.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3519.56673303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.14199023
PAW double counting = 4183.13010541 -4175.44659409
entropy T*S EENTRO = -0.05641555
eigenvalues EBANDS = -639.08903913
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.36446966 eV
energy without entropy = -105.30805411 energy(sigma->0) = -105.34566448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) : 0.1484914E+00 (-0.3398602E-01)
number of electron 50.9999953 magnetization
augmentation part 2.5346134 magnetization
Broyden mixing:
rms(total) = 0.76880E-01 rms(broyden)= 0.76790E-01
rms(prec ) = 0.13762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
2.2577 1.5804 0.9874 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3535.35164554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.96081875
PAW double counting = 4451.13245269 -4443.48353096
entropy T*S EENTRO = -0.05641273
eigenvalues EBANDS = -623.93987702
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.21597830 eV
energy without entropy = -105.15956557 energy(sigma->0) = -105.19717406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) : 0.2870162E-01 (-0.1174364E-01)
number of electron 50.9999953 magnetization
augmentation part 2.5202876 magnetization
Broyden mixing:
rms(total) = 0.55219E-01 rms(broyden)= 0.55149E-01
rms(prec ) = 0.96506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.0587 1.8825 0.7860 0.7860 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3545.19410962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30688491
PAW double counting = 4487.90795240 -4480.25228141
entropy T*S EENTRO = -0.05641181
eigenvalues EBANDS = -614.42152767
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.18727668 eV
energy without entropy = -105.13086487 energy(sigma->0) = -105.16847274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) : 0.4325245E-02 (-0.3328263E-02)
number of electron 50.9999953 magnetization
augmentation part 2.5262462 magnetization
Broyden mixing:
rms(total) = 0.25129E-01 rms(broyden)= 0.25082E-01
rms(prec ) = 0.65965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
2.2175 2.2175 0.8026 0.9503 1.0027 1.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3547.42878816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30956143
PAW double counting = 4456.51475655 -4448.83335536
entropy T*S EENTRO = -0.05641260
eigenvalues EBANDS = -612.21092980
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.18295143 eV
energy without entropy = -105.12653883 energy(sigma->0) = -105.16414723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) : 0.1964659E-02 (-0.1574486E-02)
number of electron 50.9999953 magnetization
augmentation part 2.5264822 magnetization
Broyden mixing:
rms(total) = 0.13726E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.37566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.6681 2.6681 1.3533 0.9656 0.7899 0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3553.99294455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.42744696
PAW double counting = 4424.74699182 -4417.05192842
entropy T*S EENTRO = -0.05641239
eigenvalues EBANDS = -605.77635672
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.18098677 eV
energy without entropy = -105.12457438 energy(sigma->0) = -105.16218264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1030478E-02 (-0.4844488E-03)
number of electron 50.9999953 magnetization
augmentation part 2.5255155 magnetization
Broyden mixing:
rms(total) = 0.15040E-01 rms(broyden)= 0.15037E-01
rms(prec ) = 0.26961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
3.5194 2.4359 1.5427 1.5427 0.9227 0.8430 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3558.05516831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.49273982
PAW double counting = 4407.62574441 -4399.92747726
entropy T*S EENTRO = -0.05641287
eigenvalues EBANDS = -601.78365955
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.18201725 eV
energy without entropy = -105.12560438 energy(sigma->0) = -105.16321296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.8190785E-02 (-0.5856805E-03)
number of electron 50.9999953 magnetization
augmentation part 2.5212030 magnetization
Broyden mixing:
rms(total) = 0.84398E-02 rms(broyden)= 0.84247E-02
rms(prec ) = 0.14640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
4.3657 2.3914 2.2833 1.3635 0.8063 0.9788 0.9788 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3560.73006354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.52909194
PAW double counting = 4411.96258143 -4404.26813080
entropy T*S EENTRO = -0.05641276
eigenvalues EBANDS = -599.14949083
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.19020804 eV
energy without entropy = -105.13379528 energy(sigma->0) = -105.17140378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.4323241E-02 (-0.1252299E-03)
number of electron 50.9999953 magnetization
augmentation part 2.5226073 magnetization
Broyden mixing:
rms(total) = 0.43954E-02 rms(broyden)= 0.43924E-02
rms(prec ) = 0.84357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
4.8533 2.4365 2.4365 1.2896 1.0654 1.0654 0.8409 0.8409 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3560.88372386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.51043656
PAW double counting = 4414.00006580 -4406.30071770
entropy T*S EENTRO = -0.05641269
eigenvalues EBANDS = -598.98639590
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.19453128 eV
energy without entropy = -105.13811859 energy(sigma->0) = -105.17572705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2952547E-02 (-0.6381652E-04)
number of electron 50.9999953 magnetization
augmentation part 2.5234875 magnetization
Broyden mixing:
rms(total) = 0.31199E-02 rms(broyden)= 0.31170E-02
rms(prec ) = 0.58868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
5.8936 2.9557 2.3151 1.6865 1.1529 0.8236 0.9485 0.8987 0.8987 1.1168
1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3561.13373909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.50683177
PAW double counting = 4416.88456550 -4409.18439471
entropy T*S EENTRO = -0.05641259
eigenvalues EBANDS = -598.73655122
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.19748382 eV
energy without entropy = -105.14107123 energy(sigma->0) = -105.17867963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.3189525E-02 (-0.4896435E-04)
number of electron 50.9999953 magnetization
augmentation part 2.5228596 magnetization
Broyden mixing:
rms(total) = 0.18205E-02 rms(broyden)= 0.18192E-02
rms(prec ) = 0.28916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
6.3235 3.1265 2.3703 1.9524 1.1687 1.1687 1.0502 0.8141 0.8856 0.8856
1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3561.18404268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.50021568
PAW double counting = 4418.78852413 -4411.08955380
entropy T*S EENTRO = -0.05641244
eigenvalues EBANDS = -598.68162076
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.20067335 eV
energy without entropy = -105.14426091 energy(sigma->0) = -105.18186920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9050520E-03 (-0.8789118E-05)
number of electron 50.9999953 magnetization
augmentation part 2.5228228 magnetization
Broyden mixing:
rms(total) = 0.11587E-02 rms(broyden)= 0.11584E-02
rms(prec ) = 0.17917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
6.9240 3.4978 2.2928 2.2928 1.0714 1.0714 1.2573 1.2573 1.1069 0.8963
0.8963 0.8242 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3561.21535725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.50025304
PAW double counting = 4418.90850274 -4411.20938735
entropy T*S EENTRO = -0.05641229
eigenvalues EBANDS = -598.65139380
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.20157840 eV
energy without entropy = -105.14516611 energy(sigma->0) = -105.18277430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.5246869E-03 (-0.5897696E-05)
number of electron 50.9999953 magnetization
augmentation part 2.5229869 magnetization
Broyden mixing:
rms(total) = 0.64592E-03 rms(broyden)= 0.64532E-03
rms(prec ) = 0.96141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
7.3253 3.9620 2.5272 2.5272 1.5040 1.2924 1.2924 1.0243 1.0243 0.8180
0.9491 0.9491 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1609.36201723
-Hartree energ DENC = -3561.14219312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.49687593
PAW double counting = 4417.74134974 -4410.04207156
entropy T*S EENTRO = -0.05641217
eigenvalues EBANDS = -598.72186841
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.20210309 eV
energy without entropy = -105.14569092 energy(sigma->0) = -105.18329903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------