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 2024.09.21 11:23:37
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 0.77 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
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 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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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 = 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.389 0.591 0.492- 2 1.85 3 2.05 4 2.05 5 2.05
2 0.536 0.481 0.507- 6 0.91 7 0.94 8 0.99 1 1.85
3 0.356 0.642 0.296- 1 2.05
4 0.416 0.764 0.599- 1 2.05
5 0.220 0.499 0.563- 1 2.05
6 0.607 0.489 0.451- 2 0.91
7 0.568 0.467 0.595- 2 0.94
8 0.517 0.388 0.477- 2 0.99
9 0.516 0.168 0.360-
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 .
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 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 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 : 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)
0.388988800 0.591129670 0.491994580
0.535976210 0.480625630 0.507487080
0.355663690 0.642294640 0.296158080
0.415602610 0.764312360 0.598949910
0.219783120 0.499166870 0.563372430
0.606554210 0.489379920 0.450503560
0.567904060 0.466769600 0.595041310
0.517396230 0.387926580 0.477076080
0.516077040 0.168245890 0.359588010
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
----------------------------------------------------------------------------------------
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= 21
number of dos NEDOS = 301 number of ions NIONS = 9
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1203 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 1 3 4
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
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 12.01 35.45 1.00
Ionic Valenz
ZVAL = 4.00 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 33.0000 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 = 0.12E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 111.11 749.81
Fermi-wavevector in a.u.,A,eV,Ry = 0.525105 0.992305 3.751606 0.275735
Thomas-Fermi vector in A = 1.545172
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 4
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)
0.38898880 0.59112967 0.49199458
0.53597621 0.48062563 0.50748708
0.35566369 0.64229464 0.29615808
0.41560261 0.76431236 0.59894991
0.21978312 0.49916687 0.56337243
0.60655421 0.48937992 0.45050356
0.56790406 0.46676960 0.59504131
0.51739623 0.38792658 0.47707608
0.51607704 0.16824589 0.35958801
position of ions in cartesian coordinates (Angst):
3.88988800 5.91129670 4.91994580
5.35976210 4.80625630 5.07487080
3.55663690 6.42294640 2.96158080
4.15602610 7.64312360 5.98949910
2.19783120 4.99166870 5.63372430
6.06554210 4.89379920 4.50503560
5.67904060 4.66769600 5.95041310
5.17396230 3.87926580 4.77076080
5.16077040 1.68245890 3.59588010
--------------------------------------------------------------------------------------------------------
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 89062. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 700. kBytes
fftplans : 12087. kBytes
grid : 29900. kBytes
one-center: 27. kBytes
wavefun : 16348. 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 33.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1123
Maximum index for augmentation-charges 1364 (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 : 408
total energy-change (2. order) : 0.2293640E+03 (-0.8597909E+03)
number of electron 33.0000000 magnetization
augmentation part 33.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1498.81466993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.21177831
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.00462791
eigenvalues EBANDS = -173.14143247
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.36399199 eV
energy without entropy = 229.36861990 energy(sigma->0) = 229.36553463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2109604E+03 (-0.2083634E+03)
number of electron 33.0000000 magnetization
augmentation part 33.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1498.81466993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.21177831
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.00570193
eigenvalues EBANDS = -384.10075095
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.40359950 eV
energy without entropy = 18.40930143 energy(sigma->0) = 18.40550014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.5589362E+02 (-0.5575753E+02)
number of electron 33.0000000 magnetization
augmentation part 33.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1498.81466993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.21177831
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.05619212
eigenvalues EBANDS = -439.94388330
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.49002303 eV
energy without entropy = -37.43383092 energy(sigma->0) = -37.47129233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2668927E+01 (-0.2664554E+01)
number of electron 33.0000000 magnetization
augmentation part 33.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1498.81466993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.21177831
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.05641226
eigenvalues EBANDS = -442.61259022
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.15895011 eV
energy without entropy = -40.10253785 energy(sigma->0) = -40.14014602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) :-0.2606539E-01 (-0.2604262E-01)
number of electron 33.0000017 magnetization
augmentation part -2.8120322 magnetization
Broyden mixing:
rms(total) = 0.16078E+01 rms(broyden)= 0.16076E+01
rms(prec ) = 0.19754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1498.81466993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.21177831
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.05641219
eigenvalues EBANDS = -442.63865568
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.18501550 eV
energy without entropy = -40.12860330 energy(sigma->0) = -40.16621143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) : 0.5126367E+01 (-0.1256102E+01)
number of electron 33.0000016 magnetization
augmentation part -2.8427947 magnetization
Broyden mixing:
rms(total) = 0.87507E+00 rms(broyden)= 0.87501E+00
rms(prec ) = 0.97079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
1.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1530.29825020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.18356982
PAW double counting = 1724.90556134 -1708.76692693
entropy T*S EENTRO = -0.05640735
eigenvalues EBANDS = -407.49197831
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.05864899 eV
energy without entropy = -35.00224164 energy(sigma->0) = -35.03984654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) : 0.5978497E+00 (-0.3147064E+00)
number of electron 33.0000016 magnetization
augmentation part -2.8531894 magnetization
Broyden mixing:
rms(total) = 0.40890E+00 rms(broyden)= 0.40883E+00
rms(prec ) = 0.43345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
1.3319 2.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1551.05136625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.59990844
PAW double counting = 2437.76341172 -2421.91211879
entropy T*S EENTRO = -0.05640202
eigenvalues EBANDS = -387.27001502
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.46079929 eV
energy without entropy = -34.40439726 energy(sigma->0) = -34.44199861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) : 0.6156016E-01 (-0.3408582E-01)
number of electron 33.0000016 magnetization
augmentation part -2.8511810 magnetization
Broyden mixing:
rms(total) = 0.72215E-01 rms(broyden)= 0.72185E-01
rms(prec ) = 0.86602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
2.2536 1.0190 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1557.57208886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.12130490
PAW double counting = 2868.58453497 -2852.80187506
entropy T*S EENTRO = -0.05640081
eigenvalues EBANDS = -381.14049690
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39923913 eV
energy without entropy = -34.34283832 energy(sigma->0) = -34.38043886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.3943285E-02 (-0.8195822E-03)
number of electron 33.0000016 magnetization
augmentation part -2.8513327 magnetization
Broyden mixing:
rms(total) = 0.44492E-01 rms(broyden)= 0.44490E-01
rms(prec ) = 0.56676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
2.7542 0.9322 1.6018 1.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1559.59304599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.23178998
PAW double counting = 2896.14122241 -2880.36476949
entropy T*S EENTRO = -0.05640006
eigenvalues EBANDS = -379.21987533
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39529584 eV
energy without entropy = -34.33889578 energy(sigma->0) = -34.37649582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) : 0.2050820E-02 (-0.6150473E-03)
number of electron 33.0000016 magnetization
augmentation part -2.8507401 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12496E-01
rms(prec ) = 0.24447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
2.4009 2.4009 0.9640 1.2044 1.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1562.34925029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.34973769
PAW double counting = 2899.66419447 -2883.88380380
entropy T*S EENTRO = -0.05639896
eigenvalues EBANDS = -376.58350676
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39324502 eV
energy without entropy = -34.33684606 energy(sigma->0) = -34.37444537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.8485291E-03 (-0.7374867E-04)
number of electron 33.0000016 magnetization
augmentation part -2.8505416 magnetization
Broyden mixing:
rms(total) = 0.77264E-02 rms(broyden)= 0.77264E-02
rms(prec ) = 0.18090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.4672 2.4672 0.9961 1.2296 1.1652 1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1562.71880107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.34087904
PAW double counting = 2880.16662461 -2864.37621168
entropy T*S EENTRO = -0.05639903
eigenvalues EBANDS = -376.21596807
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39409355 eV
energy without entropy = -34.33769452 energy(sigma->0) = -34.37529388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1743572E-02 (-0.6704441E-04)
number of electron 33.0000016 magnetization
augmentation part -2.8500339 magnetization
Broyden mixing:
rms(total) = 0.40037E-02 rms(broyden)= 0.40035E-02
rms(prec ) = 0.10745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
2.7349 2.7349 2.0732 1.2628 1.2628 0.9490 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1563.77949036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.36495781
PAW double counting = 2869.21286314 -2853.41794502
entropy T*S EENTRO = -0.05639882
eigenvalues EBANDS = -375.18560651
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39583713 eV
energy without entropy = -34.33943830 energy(sigma->0) = -34.37703752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1642999E-02 (-0.4436585E-04)
number of electron 33.0000016 magnetization
augmentation part -2.8498640 magnetization
Broyden mixing:
rms(total) = 0.33044E-02 rms(broyden)= 0.33043E-02
rms(prec ) = 0.60249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
3.1106 3.1106 2.2400 1.5389 1.2075 1.2075 0.9817 1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1564.75808958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.39105089
PAW double counting = 2869.19848258 -2853.40151580
entropy T*S EENTRO = -0.05639861
eigenvalues EBANDS = -374.23679225
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39748012 eV
energy without entropy = -34.34108152 energy(sigma->0) = -34.37868059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1501819E-02 (-0.1618427E-04)
number of electron 33.0000016 magnetization
augmentation part -2.8499882 magnetization
Broyden mixing:
rms(total) = 0.20799E-02 rms(broyden)= 0.20799E-02
rms(prec ) = 0.31096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8700
4.6898 2.4496 2.4496 1.8479 1.2875 1.2875 0.9346 0.9346 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1565.09440087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.39225610
PAW double counting = 2870.62927723 -2854.83080371
entropy T*S EENTRO = -0.05639852
eigenvalues EBANDS = -373.90469480
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39898194 eV
energy without entropy = -34.34258342 energy(sigma->0) = -34.38018244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5232230E-03 (-0.2530848E-05)
number of electron 33.0000016 magnetization
augmentation part -2.8499546 magnetization
Broyden mixing:
rms(total) = 0.99162E-03 rms(broyden)= 0.99159E-03
rms(prec ) = 0.19712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
5.6390 2.5947 2.5947 1.6800 1.6800 1.1431 1.1431 0.9597 0.9597 1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1565.14475507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.39199372
PAW double counting = 2871.16811571 -2855.36962699
entropy T*S EENTRO = -0.05639848
eigenvalues EBANDS = -373.85461670
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.39950517 eV
energy without entropy = -34.34310668 energy(sigma->0) = -34.38070567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.7256851E-03 (-0.6744227E-05)
number of electron 33.0000016 magnetization
augmentation part -2.8499251 magnetization
Broyden mixing:
rms(total) = 0.55493E-03 rms(broyden)= 0.55491E-03
rms(prec ) = 0.97103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
6.7492 2.6792 2.6792 2.0911 1.6778 1.3198 1.3198 1.0164 1.0164 0.9169
1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1565.16725906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.39083436
PAW double counting = 2872.39414311 -2856.59605544
entropy T*S EENTRO = -0.05639842
eigenvalues EBANDS = -373.83127805
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.40023085 eV
energy without entropy = -34.34383243 energy(sigma->0) = -34.38143138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2218233E-03 (-0.1365804E-05)
number of electron 33.0000016 magnetization
augmentation part -2.8499249 magnetization
Broyden mixing:
rms(total) = 0.37582E-03 rms(broyden)= 0.37581E-03
rms(prec ) = 0.57184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1027
7.2250 3.2462 2.6015 2.4550 1.5872 1.5872 1.3756 1.1453 1.1453 0.9556
0.9556 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 277.94341049
-Hartree energ DENC = -1565.15858826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.38962440
PAW double counting = 2872.14126448 -2856.34308658
entropy T*S EENTRO = -0.05639839
eigenvalues EBANDS = -373.83905096
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.40045267 eV
energy without entropy = -34.34405428 energy(sigma->0) = -34.38165321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------