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 11:23:40
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 0.394 0.599 0.488- 2 1.82 3 2.05 5 2.05 4 2.05
2 0.546 0.500 0.513- 7 0.67 8 0.83 1 1.82
3 0.365 0.636 0.289- 1 2.05
4 0.409 0.779 0.586- 1 2.05
5 0.230 0.501 0.563- 1 2.05
6 0.522 0.302 0.429- 9 0.67
7 0.609 0.491 0.492- 2 0.67
8 0.554 0.439 0.567- 2 0.83
9 0.496 0.243 0.413- 6 0.67
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)
0.394415810 0.598803180 0.487880160
0.545728150 0.500408160 0.512918880
0.364796650 0.636412860 0.288989250
0.408531360 0.778644170 0.586120860
0.229978330 0.501432500 0.562534560
0.522152100 0.301578860 0.429352460
0.609030250 0.491345740 0.492111050
0.553608930 0.438542060 0.567080390
0.495704400 0.242683650 0.413183430
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)
0.39441581 0.59880318 0.48788016
0.54572815 0.50040816 0.51291888
0.36479665 0.63641286 0.28898925
0.40853136 0.77864417 0.58612086
0.22997833 0.50143250 0.56253456
0.52215210 0.30157886 0.42935246
0.60903025 0.49134574 0.49211105
0.55360893 0.43854206 0.56708039
0.49570440 0.24268365 0.41318343
position of ions in cartesian coordinates (Angst):
3.94415810 5.98803180 4.87880160
5.45728150 5.00408160 5.12918880
3.64796650 6.36412860 2.88989250
4.08531360 7.78644170 5.86120860
2.29978330 5.01432500 5.62534560
5.22152100 3.01578860 4.29352460
6.09030250 4.91345740 4.92111050
5.53608930 4.38542060 5.67080390
4.95704400 2.42683650 4.13183430
--------------------------------------------------------------------------------------------------------
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 1124
Maximum index for augmentation-charges 1357 (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 : 417
total energy-change (2. order) : 0.2385890E+03 (-0.8724558E+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 = 294.98910649
-Hartree energ DENC = -1495.33237819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.42850404
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = 0.00307217
eigenvalues EBANDS = -184.66885676
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.58898125 eV
energy without entropy = 238.58590908 energy(sigma->0) = 238.58795720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.2157696E+03 (-0.2135482E+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 = 294.98910649
-Hartree energ DENC = -1495.33237819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.42850404
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = 0.01198570
eigenvalues EBANDS = -400.44740773
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.81934381 eV
energy without entropy = 22.80735811 energy(sigma->0) = 22.81534858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.5614628E+02 (-0.5601943E+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 = 294.98910649
-Hartree energ DENC = -1495.33237819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.42850404
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.00717622
eigenvalues EBANDS = -456.57452148
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.32693186 eV
energy without entropy = -33.31975564 energy(sigma->0) = -33.32453979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2709672E+01 (-0.2685431E+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 = 294.98910649
-Hartree energ DENC = -1495.33237819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.42850404
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.01246225
eigenvalues EBANDS = -459.27890722
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.03660363 eV
energy without entropy = -36.02414138 energy(sigma->0) = -36.03244955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) :-0.2895499E-01 (-0.2890665E-01)
number of electron 33.0000020 magnetization
augmentation part -2.6472706 magnetization
Broyden mixing:
rms(total) = 0.20603E+01 rms(broyden)= 0.20595E+01
rms(prec ) = 0.27228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1495.33237819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.42850404
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.01244352
eigenvalues EBANDS = -459.30788093
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.06555862 eV
energy without entropy = -36.05311510 energy(sigma->0) = -36.06141078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.8874001E+01 (-0.4659959E+01)
number of electron 33.0000017 magnetization
augmentation part -2.8392982 magnetization
Broyden mixing:
rms(total) = 0.10326E+01 rms(broyden)= 0.10321E+01
rms(prec ) = 0.11504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1529.85722279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.87463245
PAW double counting = 1728.80477670 -1712.64038701
entropy T*S EENTRO = -0.05627917
eigenvalues EBANDS = -417.82855678
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.19155797 eV
energy without entropy = -27.13527880 energy(sigma->0) = -27.17279824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) : 0.6529769E+00 (-0.3514589E+00)
number of electron 33.0000016 magnetization
augmentation part -2.8334734 magnetization
Broyden mixing:
rms(total) = 0.62179E+00 rms(broyden)= 0.62170E+00
rms(prec ) = 0.68217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
1.0097 1.7515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1544.25867004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.08646685
PAW double counting = 2246.80852636 -2230.99847352
entropy T*S EENTRO = -0.05639227
eigenvalues EBANDS = -403.63151710
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.53858110 eV
energy without entropy = -26.48218883 energy(sigma->0) = -26.51978368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) : 0.3082609E+00 (-0.1013417E+00)
number of electron 33.0000016 magnetization
augmentation part -2.8019616 magnetization
Broyden mixing:
rms(total) = 0.19905E+00 rms(broyden)= 0.19903E+00
rms(prec ) = 0.21845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.2916 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1556.96958940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.14684278
PAW double counting = 2760.90197488 -2745.36544083
entropy T*S EENTRO = -0.05639852
eigenvalues EBANDS = -391.39918776
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.23032022 eV
energy without entropy = -26.17392170 energy(sigma->0) = -26.21152071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) : 0.1416031E-01 (-0.9414790E-02)
number of electron 33.0000016 magnetization
augmentation part -2.8002159 magnetization
Broyden mixing:
rms(total) = 0.90763E-01 rms(broyden)= 0.90751E-01
rms(prec ) = 0.10787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2244 1.5429 1.0113 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1561.08567829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.45653960
PAW double counting = 2938.23324677 -2922.72963036
entropy T*S EENTRO = -0.05639862
eigenvalues EBANDS = -387.54571766
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21615992 eV
energy without entropy = -26.15976130 energy(sigma->0) = -26.19736038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.7118539E-02 (-0.4777348E-02)
number of electron 33.0000016 magnetization
augmentation part -2.8079144 magnetization
Broyden mixing:
rms(total) = 0.25586E-01 rms(broyden)= 0.25580E-01
rms(prec ) = 0.42813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.1478 2.1478 0.9323 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1562.67024463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.51148791
PAW double counting = 2948.74836156 -2933.21614815
entropy T*S EENTRO = -0.05639757
eigenvalues EBANDS = -386.03757913
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.20904138 eV
energy without entropy = -26.15264380 energy(sigma->0) = -26.19024219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) : 0.4766368E-03 (-0.5865143E-03)
number of electron 33.0000016 magnetization
augmentation part -2.8075162 magnetization
Broyden mixing:
rms(total) = 0.12776E-01 rms(broyden)= 0.12775E-01
rms(prec ) = 0.27420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
2.3169 1.8294 0.9223 1.1120 1.2120 1.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1563.56299457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.53134706
PAW double counting = 2933.43715185 -2917.89694870
entropy T*S EENTRO = -0.05639816
eigenvalues EBANDS = -385.17220085
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.20856474 eV
energy without entropy = -26.15216658 energy(sigma->0) = -26.18976535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.5716241E-03 (-0.2102462E-03)
number of electron 33.0000016 magnetization
augmentation part -2.8061472 magnetization
Broyden mixing:
rms(total) = 0.77509E-02 rms(broyden)= 0.77505E-02
rms(prec ) = 0.19427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
2.2025 2.2025 1.5396 0.9759 0.9759 1.2491 1.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1564.58271746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.56946728
PAW double counting = 2937.37004620 -2921.82896311
entropy T*S EENTRO = -0.05639833
eigenvalues EBANDS = -384.19204958
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.20913636 eV
energy without entropy = -26.15273803 energy(sigma->0) = -26.19033692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2539923E-02 (-0.1323691E-03)
number of electron 33.0000016 magnetization
augmentation part -2.8058661 magnetization
Broyden mixing:
rms(total) = 0.51399E-02 rms(broyden)= 0.51397E-02
rms(prec ) = 0.97006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
3.3743 2.3591 1.6132 0.9656 0.9656 1.1824 1.2059 1.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1566.19414927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.60753563
PAW double counting = 2926.63170137 -2911.08079151
entropy T*S EENTRO = -0.05639849
eigenvalues EBANDS = -382.63105265
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21167629 eV
energy without entropy = -26.15527780 energy(sigma->0) = -26.19287679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.1216428E-02 (-0.2979439E-04)
number of electron 33.0000016 magnetization
augmentation part -2.8056775 magnetization
Broyden mixing:
rms(total) = 0.39970E-02 rms(broyden)= 0.39969E-02
rms(prec ) = 0.64656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
3.3744 2.4182 1.6970 1.3445 1.3445 1.2809 1.1272 0.9480 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1566.77222499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.62164557
PAW double counting = 2927.47652066 -2911.92323094
entropy T*S EENTRO = -0.05639865
eigenvalues EBANDS = -382.07068299
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21289272 eV
energy without entropy = -26.15649407 energy(sigma->0) = -26.19409317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.2182673E-02 (-0.2328322E-04)
number of electron 33.0000016 magnetization
augmentation part -2.8055190 magnetization
Broyden mixing:
rms(total) = 0.21732E-02 rms(broyden)= 0.21730E-02
rms(prec ) = 0.37277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
5.1102 2.5804 2.2518 1.4748 1.4748 1.1739 1.1739 0.9280 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1566.96988566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.61893767
PAW double counting = 2927.66862192 -2912.11603248
entropy T*S EENTRO = -0.05639847
eigenvalues EBANDS = -381.87179700
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21507539 eV
energy without entropy = -26.15867692 energy(sigma->0) = -26.19627590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.8777314E-03 (-0.9027739E-05)
number of electron 33.0000016 magnetization
augmentation part -2.8056853 magnetization
Broyden mixing:
rms(total) = 0.10623E-02 rms(broyden)= 0.10622E-02
rms(prec ) = 0.19680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
5.7038 2.7779 2.4091 1.7698 1.2840 1.2840 1.1992 1.1992 0.8960 0.9797
0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1567.06839861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.61917681
PAW double counting = 2928.43935384 -2912.88705505
entropy T*S EENTRO = -0.05639829
eigenvalues EBANDS = -381.77411046
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21595312 eV
energy without entropy = -26.15955483 energy(sigma->0) = -26.19715369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.7887184E-03 (-0.8230833E-05)
number of electron 33.0000016 magnetization
augmentation part -2.8057703 magnetization
Broyden mixing:
rms(total) = 0.96769E-03 rms(broyden)= 0.96762E-03
rms(prec ) = 0.12671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
6.5898 3.0973 2.2982 1.8287 1.5355 1.5355 1.1719 1.1719 1.0031 1.0031
0.8966 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 294.98910649
-Hartree energ DENC = -1567.07237756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.61705321
PAW double counting = 2929.61433777 -2914.06226120
entropy T*S EENTRO = -0.05639813
eigenvalues EBANDS = -381.76857456
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21674184 eV
energy without entropy = -26.16034371 energy(sigma->0) = -26.19794246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------