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 11:23:39
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 0.392 0.595 0.490- 2 1.83 3 2.05 4 2.05 5 2.05
2 0.541 0.491 0.510- 7 0.59 8 0.78 6 1.21 1 1.83
3 0.360 0.639 0.293- 1 2.05
4 0.412 0.771 0.593- 1 2.05
5 0.225 0.500 0.563- 1 2.05
6 0.564 0.395 0.440- 2 1.21
7 0.588 0.479 0.544- 2 0.59
8 0.536 0.413 0.522- 2 0.78
9 0.506 0.205 0.386-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.391702310 0.594966420 0.489937370
0.540852180 0.490516890 0.510202980
0.360230170 0.639353750 0.292573670
0.412066990 0.771478270 0.592535390
0.224880730 0.500299690 0.562953500
0.564353150 0.395479390 0.439928010
0.588467150 0.479057670 0.543576180
0.535502580 0.413234320 0.522078240
0.505890720 0.205464770 0.386385720
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)
0.39170231 0.59496642 0.48993737
0.54085218 0.49051689 0.51020298
0.36023017 0.63935375 0.29257367
0.41206699 0.77147827 0.59253539
0.22488073 0.50029969 0.56295350
0.56435315 0.39547939 0.43992801
0.58846715 0.47905767 0.54357618
0.53550258 0.41323432 0.52207824
0.50589072 0.20546477 0.38638572
position of ions in cartesian coordinates (Angst):
3.91702310 5.94966420 4.89937370
5.40852180 4.90516890 5.10202980
3.60230170 6.39353750 2.92573670
4.12066990 7.71478270 5.92535390
2.24880730 5.00299690 5.62953500
5.64353150 3.95479390 4.39928010
5.88467150 4.79057670 5.43576180
5.35502580 4.13234320 5.22078240
5.05890720 2.05464770 3.86385720
--------------------------------------------------------------------------------------------------------
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 89060. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 698. 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 1111
Maximum index for augmentation-charges 1348 (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 : 426
total energy-change (2. order) : 0.2461815E+03 (-0.8833147E+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 = 334.86709165
-Hartree energ DENC = -1517.57064359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.96619727
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = 0.00258707
eigenvalues EBANDS = -195.25329229
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.18147360 eV
energy without entropy = 246.17888653 energy(sigma->0) = 246.18061124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.2170210E+03 (-0.2143042E+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 = 334.86709165
-Hartree energ DENC = -1517.57064359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.96619727
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.00263562
eigenvalues EBANDS = -412.26909381
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.16044938 eV
energy without entropy = 29.16308500 energy(sigma->0) = 29.16132792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.5352660E+02 (-0.5337491E+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 = 334.86709165
-Hartree energ DENC = -1517.57064359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.96619727
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.05555547
eigenvalues EBANDS = -465.74277227
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.36614892 eV
energy without entropy = -24.31059345 energy(sigma->0) = -24.34763043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.2588949E+01 (-0.2582513E+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 = 334.86709165
-Hartree energ DENC = -1517.57064359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.96619727
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.05640216
eigenvalues EBANDS = -468.33087501
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.95509835 eV
energy without entropy = -26.89869619 energy(sigma->0) = -26.93629763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.2235227E-01 (-0.2231458E-01)
number of electron 32.9999969 magnetization
augmentation part -2.7011248 magnetization
Broyden mixing:
rms(total) = 0.20600E+01 rms(broyden)= 0.20585E+01
rms(prec ) = 0.25980E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1517.57064359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.96619727
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.05639960
eigenvalues EBANDS = -468.35322984
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.97745062 eV
energy without entropy = -26.92105102 energy(sigma->0) = -26.95865075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1036700E+02 (-0.2473518E+01)
number of electron 32.9999969 magnetization
augmentation part -2.7666234 magnetization
Broyden mixing:
rms(total) = 0.97050E+00 rms(broyden)= 0.97029E+00
rms(prec ) = 0.10918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
1.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1558.92875150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.43630560
PAW double counting = 1766.86499900 -1750.96693288
entropy T*S EENTRO = -0.05637901
eigenvalues EBANDS = -418.34915271
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.61044771 eV
energy without entropy = -16.55406870 energy(sigma->0) = -16.59165471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) : 0.6696089E+00 (-0.6971401E+00)
number of electron 32.9999968 magnetization
augmentation part -2.7926577 magnetization
Broyden mixing:
rms(total) = 0.48065E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.53692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
1.5873 1.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1581.42463691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.90360543
PAW double counting = 2474.69288588 -2459.16687558
entropy T*S EENTRO = -0.05635500
eigenvalues EBANDS = -396.27892641
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.94083881 eV
energy without entropy = -15.88448380 energy(sigma->0) = -15.92205381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) : 0.2628694E-01 (-0.2664367E+00)
number of electron 32.9999969 magnetization
augmentation part -2.7805642 magnetization
Broyden mixing:
rms(total) = 0.19364E+00 rms(broyden)= 0.19359E+00
rms(prec ) = 0.25752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.2224 0.8917 1.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1580.14069316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.08977196
PAW double counting = 2782.05467266 -2766.55842880
entropy T*S EENTRO = -0.05637026
eigenvalues EBANDS = -397.69296806
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.91455187 eV
energy without entropy = -15.85818161 energy(sigma->0) = -15.89576178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) : 0.8541326E-01 (-0.1930801E-01)
number of electron 32.9999970 magnetization
augmentation part -2.7803961 magnetization
Broyden mixing:
rms(total) = 0.84449E-01 rms(broyden)= 0.84442E-01
rms(prec ) = 0.12519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
2.3621 1.1580 1.1580 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1586.58249408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.48503629
PAW double counting = 2983.53230963 -2968.11737951
entropy T*S EENTRO = -0.05636795
eigenvalues EBANDS = -391.47970678
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.82913861 eV
energy without entropy = -15.77277066 energy(sigma->0) = -15.81034929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) : 0.1456605E-01 (-0.2669243E-01)
number of electron 32.9999969 magnetization
augmentation part -2.7880815 magnetization
Broyden mixing:
rms(total) = 0.52773E-01 rms(broyden)= 0.52707E-01
rms(prec ) = 0.70745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
2.3370 1.9286 0.9521 0.9521 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1590.05772307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.61427657
PAW double counting = 3002.66739650 -2987.26377957
entropy T*S EENTRO = -0.05636216
eigenvalues EBANDS = -388.10784461
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81457256 eV
energy without entropy = -15.75821040 energy(sigma->0) = -15.79578517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) : 0.3779275E-02 (-0.2701058E-02)
number of electron 32.9999969 magnetization
augmentation part -2.7867139 magnetization
Broyden mixing:
rms(total) = 0.24803E-01 rms(broyden)= 0.24803E-01
rms(prec ) = 0.33757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.5848 1.8122 1.5485 0.9895 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1590.11222106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.60351900
PAW double counting = 2985.03922143 -2969.62061369
entropy T*S EENTRO = -0.05636297
eigenvalues EBANDS = -388.05379978
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81079328 eV
energy without entropy = -15.75443031 energy(sigma->0) = -15.79200562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1754964E-02 (-0.8227442E-03)
number of electron 32.9999969 magnetization
augmentation part -2.7862950 magnetization
Broyden mixing:
rms(total) = 0.21961E-01 rms(broyden)= 0.21956E-01
rms(prec ) = 0.35135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.4331 2.4331 1.9546 1.0151 1.0151 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1591.46514166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.64938320
PAW double counting = 2976.43069100 -2961.01176123
entropy T*S EENTRO = -0.05636090
eigenvalues EBANDS = -386.74882245
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81254825 eV
energy without entropy = -15.75618735 energy(sigma->0) = -15.79376128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.7065694E-03 (-0.1927475E-02)
number of electron 32.9999969 magnetization
augmentation part -2.7844860 magnetization
Broyden mixing:
rms(total) = 0.92183E-02 rms(broyden)= 0.91978E-02
rms(prec ) = 0.17532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.7152 2.5940 1.5882 0.9688 1.0130 1.0130 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1591.60058966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.64639327
PAW double counting = 2958.28094000 -2942.85254444
entropy T*S EENTRO = -0.05636228
eigenvalues EBANDS = -386.62055549
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81325481 eV
energy without entropy = -15.75689253 energy(sigma->0) = -15.79446739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8031254E-03 (-0.1161614E-03)
number of electron 32.9999969 magnetization
augmentation part -2.7843084 magnetization
Broyden mixing:
rms(total) = 0.95362E-02 rms(broyden)= 0.95352E-02
rms(prec ) = 0.14610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.6957 2.6957 1.4450 1.4450 1.3462 0.9449 0.9449 0.8457 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1592.09115135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.65683398
PAW double counting = 2955.62565866 -2940.19432250
entropy T*S EENTRO = -0.05636182
eigenvalues EBANDS = -386.14417870
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81405794 eV
energy without entropy = -15.75769612 energy(sigma->0) = -15.79527067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1806491E-02 (-0.1975596E-03)
number of electron 32.9999969 magnetization
augmentation part -2.7850634 magnetization
Broyden mixing:
rms(total) = 0.43764E-02 rms(broyden)= 0.43712E-02
rms(prec ) = 0.63191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
3.1628 3.1628 1.9476 1.7253 1.0059 1.0059 1.0327 1.0327 0.8397 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1592.65568810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.66535116
PAW double counting = 2955.62388918 -2940.19216281
entropy T*S EENTRO = -0.05636117
eigenvalues EBANDS = -385.59035648
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81586443 eV
energy without entropy = -15.75950326 energy(sigma->0) = -15.79707737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9023869E-03 (-0.1725383E-04)
number of electron 32.9999969 magnetization
augmentation part -2.7851245 magnetization
Broyden mixing:
rms(total) = 0.44036E-02 rms(broyden)= 0.44032E-02
rms(prec ) = 0.52020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
3.7133 2.9120 1.9155 1.9155 1.3059 1.3059 0.9747 0.9747 0.8401 0.8401
0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1592.88664573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.67032574
PAW double counting = 2955.69889794 -2940.26752481
entropy T*S EENTRO = -0.05636114
eigenvalues EBANDS = -385.36492261
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81676682 eV
energy without entropy = -15.76040567 energy(sigma->0) = -15.79797977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4579607E-03 (-0.1204543E-04)
number of electron 32.9999969 magnetization
augmentation part -2.7848675 magnetization
Broyden mixing:
rms(total) = 0.11446E-02 rms(broyden)= 0.11440E-02
rms(prec ) = 0.19269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
5.2996 2.7103 2.5093 1.7411 1.4264 1.4264 1.0264 1.0264 0.8745 0.8745
0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 334.86709165
-Hartree energ DENC = -1592.99342935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.67342782
PAW double counting = 2956.60124153 -2941.16985090
entropy T*S EENTRO = -0.05636113
eigenvalues EBANDS = -385.26171653
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.81722478 eV
energy without entropy = -15.76086365 energy(sigma->0) = -15.79843774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------