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 2025.05.17 23:18:16
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 0.77 0.32
NPAR = 4
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 0.176 0.564 0.725- 8 1.50 3 1.66 6 1.88 7 1.88
2 0.384 0.577 0.675- 22 1.50 3 1.65 4 1.88 5 1.90
3 0.281 0.614 0.724- 2 1.65 1 1.66
4 0.400 0.635 0.498- 11 1.10 10 1.10 9 1.10 2 1.88
5 0.476 0.649 0.781- 21 1.08 13 1.09 12 1.09 2 1.90
6 0.169 0.378 0.741- 15 1.10 16 1.10 14 1.10 1 1.88
7 0.115 0.622 0.571- 18 1.10 17 1.10 19 1.10 1 1.88
8 0.133 0.628 0.845- 1 1.50
9 0.467 0.611 0.461- 4 1.10
10 0.391 0.744 0.490- 4 1.10
11 0.351 0.588 0.432- 4 1.10
12 0.482 0.757 0.778- 5 1.09
13 0.475 0.616 0.885- 5 1.09
14 0.099 0.345 0.747- 6 1.10
15 0.203 0.342 0.832- 6 1.10
16 0.199 0.327 0.655- 6 1.10
17 0.144 0.578 0.480- 7 1.10
18 0.118 0.731 0.560- 7 1.10
19 0.045 0.592 0.575- 7 1.10
20 0.315 0.927 0.921-
21 0.535 0.606 0.734- 5 1.08
22 0.393 0.427 0.681- 2 1.50
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.175859740 0.564309660 0.725044980
0.383613010 0.576508160 0.674627150
0.281312550 0.614288020 0.723536720
0.399765950 0.635366210 0.498052860
0.476449070 0.648847680 0.781331070
0.168817690 0.377524600 0.741161260
0.115407860 0.622019260 0.570700220
0.132816890 0.627667100 0.844695050
0.466936560 0.610952040 0.460798100
0.390876310 0.744265320 0.490434480
0.350633800 0.587645510 0.432220940
0.482217810 0.757251440 0.778014920
0.475402410 0.615850580 0.884783740
0.098749020 0.345123220 0.747391680
0.203010600 0.341980810 0.831674360
0.199052650 0.327186430 0.654576800
0.143988540 0.577823790 0.479572650
0.117642350 0.731333990 0.560284220
0.044705890 0.592360160 0.575042440
0.315302200 0.927259690 0.921408580
0.534982660 0.606317790 0.734224010
0.393063850 0.427453650 0.681394900
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 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 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
0.066666667 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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
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 = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 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
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= -0.514E-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 = 45.0000 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. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.17585974 0.56430966 0.72504498
0.38361301 0.57650816 0.67462715
0.28131255 0.61428802 0.72353672
0.39976595 0.63536621 0.49805286
0.47644907 0.64884768 0.78133107
0.16881769 0.37752460 0.74116126
0.11540786 0.62201926 0.57070022
0.13281689 0.62766710 0.84469505
0.46693656 0.61095204 0.46079810
0.39087631 0.74426532 0.49043448
0.35063380 0.58764551 0.43222094
0.48221781 0.75725144 0.77801492
0.47540241 0.61585058 0.88478374
0.09874902 0.34512322 0.74739168
0.20301060 0.34198081 0.83167436
0.19905265 0.32718643 0.65457680
0.14398854 0.57782379 0.47957265
0.11764235 0.73133399 0.56028422
0.04470589 0.59236016 0.57504244
0.31530220 0.92725969 0.92140858
0.53498266 0.60631779 0.73422401
0.39306385 0.42745365 0.68139490
position of ions in cartesian coordinates (Angst):
2.63789610 5.64309660 7.25044980
5.75419515 5.76508160 6.74627150
4.21968825 6.14288020 7.23536720
5.99648925 6.35366210 4.98052860
7.14673605 6.48847680 7.81331070
2.53226535 3.77524600 7.41161260
1.73111790 6.22019260 5.70700220
1.99225335 6.27667100 8.44695050
7.00404840 6.10952040 4.60798100
5.86314465 7.44265320 4.90434480
5.25950700 5.87645510 4.32220940
7.23326715 7.57251440 7.78014920
7.13103615 6.15850580 8.84783740
1.48123530 3.45123220 7.47391680
3.04515900 3.41980810 8.31674360
2.98578975 3.27186430 6.54576800
2.15982810 5.77823790 4.79572650
1.76463525 7.31333990 5.60284220
0.67058835 5.92360160 5.75042440
4.72953300 9.27259690 9.21408580
8.02473990 6.06317790 7.34224010
5.89595775 4.27453650 6.81394900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 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 98 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 99530. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1851. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1429
Maximum index for augmentation-charges 1089 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2853288E+03 (-0.1141903E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2364.54581656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12453652
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.00456799
eigenvalues EBANDS = -276.49647962
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.32883926 eV
energy without entropy = 285.33340725 energy(sigma->0) = 285.33036192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.3164973E+03 (-0.3077254E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2364.54581656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12453652
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.00963226
eigenvalues EBANDS = -593.00796558
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.16844644 eV
energy without entropy = -31.17807870 energy(sigma->0) = -31.17165720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.8615573E+02 (-0.8575495E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2364.54581656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12453652
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05587175
eigenvalues EBANDS = -679.09819324
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.32417813 eV
energy without entropy = -117.26830637 energy(sigma->0) = -117.30555421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5594605E+01 (-0.5577413E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2364.54581656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12453652
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641882
eigenvalues EBANDS = -684.69225136
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.91878331 eV
energy without entropy = -122.86236449 energy(sigma->0) = -122.89997704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1696829E+00 (-0.1696179E+00)
number of electron 44.9999930 magnetization
augmentation part 1.2981712 magnetization
Broyden mixing:
rms(total) = 0.20623E+01 rms(broyden)= 0.20617E+01
rms(prec ) = 0.24166E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2364.54581656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.12453652
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641890
eigenvalues EBANDS = -684.86193422
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.08846625 eV
energy without entropy = -123.03204735 energy(sigma->0) = -123.06965995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1293487E+02 (-0.3413281E+01)
number of electron 44.9999941 magnetization
augmentation part 1.0094086 magnetization
Broyden mixing:
rms(total) = 0.10184E+01 rms(broyden)= 0.10181E+01
rms(prec ) = 0.11219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
1.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2461.75053674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.98407670
PAW double counting = 1956.74113370 -1926.77177714
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -579.57413730
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.15359578 eV
energy without entropy = -110.09717687 energy(sigma->0) = -110.13478948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1512777E+01 (-0.5334547E+00)
number of electron 44.9999941 magnetization
augmentation part 0.9394808 magnetization
Broyden mixing:
rms(total) = 0.50417E+00 rms(broyden)= 0.50406E+00
rms(prec ) = 0.55778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
1.3760 1.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2507.07387026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.97217420
PAW double counting = 3119.73400318 -3089.95489682
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -535.53587403
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.64081872 eV
energy without entropy = -108.58439980 energy(sigma->0) = -108.62201242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.5126069E+00 (-0.4474213E-01)
number of electron 44.9999940 magnetization
augmentation part 0.9559882 magnetization
Broyden mixing:
rms(total) = 0.17600E+00 rms(broyden)= 0.17599E+00
rms(prec ) = 0.21653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.3061 1.1335 1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2526.75232420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38042496
PAW double counting = 3616.57573150 -3586.78110931
entropy T*S EENTRO = -0.05641893
eigenvalues EBANDS = -516.76857978
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12821184 eV
energy without entropy = -108.07179291 energy(sigma->0) = -108.10940553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1687868E+00 (-0.1991602E-01)
number of electron 44.9999941 magnetization
augmentation part 0.9487450 magnetization
Broyden mixing:
rms(total) = 0.45837E-01 rms(broyden)= 0.45807E-01
rms(prec ) = 0.77667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
2.2086 1.0229 1.0229 1.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2546.53520309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60151868
PAW double counting = 3933.78642953 -3904.01911020
entropy T*S EENTRO = -0.05640950
eigenvalues EBANDS = -498.01071443
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95942508 eV
energy without entropy = -107.90301559 energy(sigma->0) = -107.94062192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.1091080E-01 (-0.1150017E-02)
number of electron 44.9999941 magnetization
augmentation part 0.9476449 magnetization
Broyden mixing:
rms(total) = 0.30481E-01 rms(broyden)= 0.30478E-01
rms(prec ) = 0.57744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
2.5869 2.5869 1.0482 1.1352 1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2550.44057518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68683730
PAW double counting = 3910.69918184 -3880.90983856
entropy T*S EENTRO = -0.05633094
eigenvalues EBANDS = -494.20185267
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.94851429 eV
energy without entropy = -107.89218335 energy(sigma->0) = -107.92973731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1253472E-01 (-0.3132222E-02)
number of electron 44.9999941 magnetization
augmentation part 0.9496351 magnetization
Broyden mixing:
rms(total) = 0.23260E-01 rms(broyden)= 0.23248E-01
rms(prec ) = 0.33629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
2.9187 2.5501 1.0758 1.0758 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2560.49859817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96391372
PAW double counting = 3877.32579583 -3847.49566146
entropy T*S EENTRO = -0.05067439
eigenvalues EBANDS = -484.45481902
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.93597957 eV
energy without entropy = -107.88530517 energy(sigma->0) = -107.91908810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7282453E-04 (-0.5038653E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9483080 magnetization
Broyden mixing:
rms(total) = 0.19042E-01 rms(broyden)= 0.19029E-01
rms(prec ) = 0.30516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.9468 2.5350 1.0755 1.0755 0.9645 0.9645 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2562.32660873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00929265
PAW double counting = 3875.55713929 -3845.73241291
entropy T*S EENTRO = -0.04211996
eigenvalues EBANDS = -482.67526100
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.93590674 eV
energy without entropy = -107.89378679 energy(sigma->0) = -107.92186676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.3871176E-03 (-0.8162671E-04)
number of electron 44.9999941 magnetization
augmentation part 0.9484826 magnetization
Broyden mixing:
rms(total) = 0.21077E-01 rms(broyden)= 0.21073E-01
rms(prec ) = 0.33668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.9440 2.5481 1.1177 1.1177 0.8772 0.9692 0.9692 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2562.69037764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01628986
PAW double counting = 3875.94525321 -3846.12052008
entropy T*S EENTRO = -0.03816388
eigenvalues EBANDS = -482.32206502
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.93551963 eV
energy without entropy = -107.89735575 energy(sigma->0) = -107.92279833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3676980E-02 (-0.2495303E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9472433 magnetization
Broyden mixing:
rms(total) = 0.15218E-01 rms(broyden)= 0.15209E-01
rms(prec ) = 0.25028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
3.1495 2.4977 1.1486 1.1486 1.1684 0.9151 1.0735 1.0735 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2562.68672730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01119021
PAW double counting = 3877.68035309 -3847.85594014
entropy T*S EENTRO = -0.04549827
eigenvalues EBANDS = -482.31663812
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.93919661 eV
energy without entropy = -107.89369834 energy(sigma->0) = -107.92403052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4853710E-02 (-0.1386448E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9466021 magnetization
Broyden mixing:
rms(total) = 0.13580E-01 rms(broyden)= 0.13571E-01
rms(prec ) = 0.19793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
4.1405 0.9980 2.5591 2.3589 1.0415 1.0415 1.1230 1.1230 0.9842 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2563.53276390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02339370
PAW double counting = 3877.00856839 -3847.18394318
entropy T*S EENTRO = -0.05159255
eigenvalues EBANDS = -481.48177670
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.94405031 eV
energy without entropy = -107.89245776 energy(sigma->0) = -107.92685280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7157184E-02 (-0.3422847E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9470644 magnetization
Broyden mixing:
rms(total) = 0.15568E-01 rms(broyden)= 0.15562E-01
rms(prec ) = 0.20443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
3.9176 1.0417 2.7091 2.3024 1.0906 1.0906 1.4782 1.1966 1.0946 1.0946
0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.22899917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01829523
PAW double counting = 3871.42458189 -3841.60072213
entropy T*S EENTRO = -0.05582382
eigenvalues EBANDS = -480.78260342
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95120750 eV
energy without entropy = -107.89538367 energy(sigma->0) = -107.93259956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.7099813E-02 (-0.3079621E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9471575 magnetization
Broyden mixing:
rms(total) = 0.22945E-01 rms(broyden)= 0.22943E-01
rms(prec ) = 0.30431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
3.9451 1.0395 2.6949 2.3108 1.0895 1.0895 1.4818 1.1878 1.0968 1.0968
0.9014 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2563.67277407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00828108
PAW double counting = 3874.04983178 -3844.22645159
entropy T*S EENTRO = -0.05640047
eigenvalues EBANDS = -481.33485796
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95830731 eV
energy without entropy = -107.90190684 energy(sigma->0) = -107.93950715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3677561E-02 (-0.1729358E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9468842 magnetization
Broyden mixing:
rms(total) = 0.16560E-01 rms(broyden)= 0.16560E-01
rms(prec ) = 0.21895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
4.4268 2.7022 1.2548 1.2548 2.2614 1.7738 1.0796 1.0796 1.1212 1.1212
1.0717 0.9049 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.42024176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02075373
PAW double counting = 3873.36099924 -3843.53834611
entropy T*S EENTRO = -0.05614959
eigenvalues EBANDS = -480.59570918
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95462975 eV
energy without entropy = -107.89848016 energy(sigma->0) = -107.93591322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1959386E-02 (-0.2965358E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9466770 magnetization
Broyden mixing:
rms(total) = 0.10783E-01 rms(broyden)= 0.10780E-01
rms(prec ) = 0.14530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
5.5767 2.6470 2.9118 1.1146 2.3419 1.6558 1.0721 1.0721 1.2640 1.2640
1.0005 1.0005 0.8898 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2565.30051935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02738185
PAW double counting = 3870.47005445 -3840.64810829
entropy T*S EENTRO = -0.05279001
eigenvalues EBANDS = -479.72275293
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95267036 eV
energy without entropy = -107.89988035 energy(sigma->0) = -107.93507369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7245815E-03 (-0.2913109E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9489617 magnetization
Broyden mixing:
rms(total) = 0.20963E-01 rms(broyden)= 0.20937E-01
rms(prec ) = 0.29167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
5.6172 3.1740 2.9565 1.1096 2.3394 1.5282 1.5282 1.0976 1.0976 1.1020
1.1020 0.9629 0.9629 0.6657 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2566.04390941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02492094
PAW double counting = 3867.74206565 -3837.91948879
entropy T*S EENTRO = -0.03842894
eigenvalues EBANDS = -478.99116915
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95194578 eV
energy without entropy = -107.91351684 energy(sigma->0) = -107.93913614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6540611E-02 (-0.5935720E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9496993 magnetization
Broyden mixing:
rms(total) = 0.26591E-01 rms(broyden)= 0.26586E-01
rms(prec ) = 0.37606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6208
5.6147 3.1660 2.9567 1.1097 2.3393 1.5308 1.5308 1.0976 1.0976 1.1027
1.1027 0.9617 0.9617 0.6718 0.6718 0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2566.85243897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03396266
PAW double counting = 3869.65070963 -3839.82876502
entropy T*S EENTRO = -0.02323412
eigenvalues EBANDS = -478.19970327
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.94540517 eV
energy without entropy = -107.92217105 energy(sigma->0) = -107.93766046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.3859154E-04 (-0.2184497E-04)
number of electron 44.9999941 magnetization
augmentation part 0.9496322 magnetization
Broyden mixing:
rms(total) = 0.26579E-01 rms(broyden)= 0.26579E-01
rms(prec ) = 0.37594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
5.7335 3.2260 2.9793 1.1093 2.3488 1.5992 1.0970 1.0970 1.2903 1.2903
0.9999 0.9999 0.9261 0.6499 0.6499 0.0854 0.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2566.85290610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03401241
PAW double counting = 3869.65059789 -3839.82865490
entropy T*S EENTRO = -0.02323850
eigenvalues EBANDS = -478.19924130
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.94536658 eV
energy without entropy = -107.92212808 energy(sigma->0) = -107.93762041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.2367341E-03 (-0.1365082E-05)
number of electron 44.9999941 magnetization
augmentation part 0.9494634 magnetization
Broyden mixing:
rms(total) = 0.25151E-01 rms(broyden)= 0.25151E-01
rms(prec ) = 0.35649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
5.7369 3.1851 2.9784 1.1096 2.3488 1.5981 1.0949 1.0949 1.2939 1.2939
1.0019 1.0019 0.9280 0.6364 0.6364 0.2130 0.2130 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2566.89590778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03488937
PAW double counting = 3870.17943230 -3840.35756007
entropy T*S EENTRO = -0.02339479
eigenvalues EBANDS = -478.15665279
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.94512985 eV
energy without entropy = -107.92173506 energy(sigma->0) = -107.93733158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.4376937E-04 (-0.1976783E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9431973 magnetization
Broyden mixing:
rms(total) = 0.28097E-01 rms(broyden)= 0.27959E-01
rms(prec ) = 0.35881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
5.9540 2.6985 3.4117 2.5052 1.1147 2.0699 1.0615 1.0615 1.2774 1.2774
1.1112 1.1112 0.9688 0.8186 0.8186 0.5180 0.5180 0.4535 0.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2567.17068389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03768964
PAW double counting = 3867.86906074 -3838.04844172
entropy T*S EENTRO = -0.03342711
eigenvalues EBANDS = -477.87334766
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.94508608 eV
energy without entropy = -107.91165896 energy(sigma->0) = -107.93394371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.7483060E-02 (-0.1231628E-02)
number of electron 44.9999941 magnetization
augmentation part 0.9498291 magnetization
Broyden mixing:
rms(total) = 0.32830E-01 rms(broyden)= 0.32708E-01
rms(prec ) = 0.45173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
5.9470 2.5062 3.4694 1.1164 2.3932 2.1836 1.0328 1.0328 1.2957 1.2957
0.9667 0.9667 1.0572 1.0572 0.9510 0.7812 0.4964 0.4679 0.4679 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2566.29022899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01942456
PAW double counting = 3860.75109068 -3830.92914357
entropy T*S EENTRO = -0.02913162
eigenvalues EBANDS = -478.74864411
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95256914 eV
energy without entropy = -107.92343752 energy(sigma->0) = -107.94285860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3027626E-02 (-0.1644364E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9483873 magnetization
Broyden mixing:
rms(total) = 0.23628E-01 rms(broyden)= 0.23626E-01
rms(prec ) = 0.30554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
5.9504 2.5076 3.4851 1.1164 2.4219 2.1707 1.0601 1.0601 1.3287 1.3287
1.0214 1.0214 1.0840 1.0840 0.9655 0.7938 0.7938 0.5023 0.3470 0.3470
0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2565.89057738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01124023
PAW double counting = 3856.11453388 -3826.29250483
entropy T*S EENTRO = -0.04047779
eigenvalues EBANDS = -479.13187480
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95559676 eV
energy without entropy = -107.91511898 energy(sigma->0) = -107.94210417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1436066E-02 (-0.3711024E-04)
number of electron 44.9999941 magnetization
augmentation part 0.9474239 magnetization
Broyden mixing:
rms(total) = 0.22253E-01 rms(broyden)= 0.22248E-01
rms(prec ) = 0.26985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
5.8071 2.3153 3.3926 2.1614 2.1614 2.5795 1.1174 1.8168 1.8168 1.0819
1.0819 1.1078 1.1078 1.1109 1.0031 0.7805 0.7705 0.7705 0.5106 0.4361
0.4361 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2565.66790161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00737384
PAW double counting = 3853.03134783 -3823.20995616
entropy T*S EENTRO = -0.04588459
eigenvalues EBANDS = -479.34607606
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95703283 eV
energy without entropy = -107.91114824 energy(sigma->0) = -107.94173797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.2588522E-02 (-0.2866561E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9462714 magnetization
Broyden mixing:
rms(total) = 0.24582E-01 rms(broyden)= 0.24571E-01
rms(prec ) = 0.28210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
5.3808 4.2138 4.2138 2.2436 2.5639 2.5639 1.1177 1.4886 1.4886 1.1072
1.1072 1.1977 1.1977 0.9997 0.9997 0.8839 0.8839 0.7711 0.7711 0.5116
0.4300 0.4300 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.96429326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99712356
PAW double counting = 3848.66609289 -3818.84535249
entropy T*S EENTRO = -0.05494400
eigenvalues EBANDS = -480.03231196
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95962135 eV
energy without entropy = -107.90467735 energy(sigma->0) = -107.94130668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3165232E-02 (-0.2370080E-03)
number of electron 44.9999941 magnetization
augmentation part 0.9463371 magnetization
Broyden mixing:
rms(total) = 0.31934E-01 rms(broyden)= 0.31933E-01
rms(prec ) = 0.37543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
5.9593 2.3433 3.1755 3.1755 1.1163 2.0402 2.0402 1.7533 1.7533 0.8899
1.4973 1.1101 1.1101 1.0867 1.0867 1.0537 0.9062 0.9062 0.7732 0.7732
0.5127 0.4298 0.4298 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.25208572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98575126
PAW double counting = 3842.14669991 -3812.32678835
entropy T*S EENTRO = -0.05630460
eigenvalues EBANDS = -480.73412300
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96278658 eV
energy without entropy = -107.90648199 energy(sigma->0) = -107.94401838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2136808E-02 (-0.9825690E-04)
number of electron 44.9999941 magnetization
augmentation part 0.9462508 magnetization
Broyden mixing:
rms(total) = 0.27396E-01 rms(broyden)= 0.27396E-01
rms(prec ) = 0.31628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
5.8954 3.2850 3.2850 2.2960 2.3280 2.1084 1.7528 1.7528 1.1175 1.0968
1.0968 1.1842 1.1842 1.0128 1.0128 0.8953 0.8953 0.7830 0.7830 0.5117
0.6701 0.6701 0.4299 0.4299 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.73723985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99302175
PAW double counting = 3846.05451619 -3816.23418496
entropy T*S EENTRO = -0.05571337
eigenvalues EBANDS = -480.25511345
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96064978 eV
energy without entropy = -107.90493641 energy(sigma->0) = -107.94207865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1672732E-03 (-0.1966776E-05)
number of electron 44.9999941 magnetization
augmentation part 0.9462455 magnetization
Broyden mixing:
rms(total) = 0.27825E-01 rms(broyden)= 0.27825E-01
rms(prec ) = 0.32128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
5.8938 2.3005 3.2911 3.2911 2.3342 1.1175 2.1051 1.7503 1.7503 1.0966
1.0966 1.1851 1.1851 1.0134 1.0134 0.8945 0.8945 0.7827 0.7827 0.5115
0.5669 0.5669 0.4299 0.4299 0.1272 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.69094222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99219731
PAW double counting = 3845.89183302 -3816.07140764
entropy T*S EENTRO = -0.05580659
eigenvalues EBANDS = -480.30075484
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96081705 eV
energy without entropy = -107.90501046 energy(sigma->0) = -107.94221485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.7985562E-04 (-0.2375404E-06)
number of electron 44.9999941 magnetization
augmentation part 0.9462516 magnetization
Broyden mixing:
rms(total) = 0.28147E-01 rms(broyden)= 0.28147E-01
rms(prec ) = 0.32495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
5.9378 2.5779 3.6603 3.0294 1.7856 2.5540 1.1182 2.0398 1.7258 1.7258
0.5121 0.8573 0.8573 1.0959 1.0959 1.1858 1.1858 0.9968 0.9968 0.8837
0.8837 0.7626 0.7626 0.4292 0.4292 0.4586 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.67234311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99186651
PAW double counting = 3845.79257150 -3815.97212523
entropy T*S EENTRO = -0.05583696
eigenvalues EBANDS = -480.31909354
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96089690 eV
energy without entropy = -107.90505994 energy(sigma->0) = -107.94228458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4596573E-03 (-0.5537456E-05)
number of electron 44.9999941 magnetization
augmentation part 0.9462479 magnetization
Broyden mixing:
rms(total) = 0.26955E-01 rms(broyden)= 0.26955E-01
rms(prec ) = 0.31005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
7.9895 6.9368 4.6724 2.1230 2.6650 2.6650 1.1180 2.3264 1.7668 1.7668
0.5121 1.0663 1.0663 1.1033 1.1033 1.1642 1.1642 0.9604 0.9604 0.9019
0.9019 0.7203 0.7203 0.7158 0.7158 0.4290 0.4290 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2564.78971353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99365058
PAW double counting = 3846.40381989 -3816.58334436
entropy T*S EENTRO = -0.05557262
eigenvalues EBANDS = -480.20334114
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96043725 eV
energy without entropy = -107.90486463 energy(sigma->0) = -107.94191304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1016572E-01 (-0.2075807E-02)
number of electron 44.9999941 magnetization
augmentation part 0.9505646 magnetization
Broyden mixing:
rms(total) = 0.35099E-01 rms(broyden)= 0.35039E-01
rms(prec ) = 0.49358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
9.5140 7.1353 4.8477 2.1267 2.6574 2.6574 1.1180 2.2449 1.6067 1.6067
0.5121 1.0733 1.0733 1.0991 1.0991 1.1714 1.1714 0.9779 0.9779 0.8833
0.8833 0.7293 0.7293 0.6957 0.6957 0.4290 0.4290 0.0966 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1381.43059387
-Hartree energ DENC = -2566.74536845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02345976
PAW double counting = 3855.76284498 -3825.94347987
entropy T*S EENTRO = -0.02281573
eigenvalues EBANDS = -478.29897614
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95027153 eV
energy without entropy = -107.92745580 energy(sigma->0) = -107.94266629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------