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 11:23:38
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 0.395 0.600 0.487- 2 1.82 3 2.05 5 2.05 4 2.06
2 0.547 0.504 0.514- 7 0.79 8 0.90 1 1.82
3 0.366 0.635 0.288- 1 2.05
4 0.407 0.781 0.584- 1 2.06
5 0.232 0.502 0.562- 1 2.05
6 0.508 0.270 0.426- 9 0.22
7 0.616 0.495 0.475- 2 0.79
8 0.560 0.447 0.582- 2 0.90
9 0.492 0.255 0.422- 6 0.22
-----------------------------------------------------------------------------
| |
| 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)
0.395320310 0.600082100 0.487194420
0.547353470 0.503705250 0.513824180
0.366318810 0.635432570 0.287794450
0.407352820 0.781032810 0.583982690
0.231677530 0.501810100 0.562394910
0.508085080 0.270278680 0.425827280
0.615884610 0.495441760 0.474956010
0.559644380 0.446977970 0.582081110
0.492308960 0.255089940 0.422115990
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)
0.39532031 0.60008210 0.48719442
0.54735347 0.50370525 0.51382418
0.36631881 0.63543257 0.28779445
0.40735282 0.78103281 0.58398269
0.23167753 0.50181010 0.56239491
0.50808508 0.27027868 0.42582728
0.61588461 0.49544176 0.47495601
0.55964438 0.44697797 0.58208111
0.49230896 0.25508994 0.42211599
position of ions in cartesian coordinates (Angst):
3.95320310 6.00082100 4.87194420
5.47353470 5.03705250 5.13824180
3.66318810 6.35432570 2.87794450
4.07352820 7.81032810 5.83982690
2.31677530 5.01810100 5.62394910
5.08085080 2.70278680 4.25827280
6.15884610 4.95441760 4.74956010
5.59644380 4.46977970 5.82081110
4.92308960 2.55089940 4.22115990
--------------------------------------------------------------------------------------------------------
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 89061. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 699. 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 1121
Maximum index for augmentation-charges 1353 (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) : 0.2598654E+03 (-0.8759743E+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 = 310.32761571
-Hartree energ DENC = -1485.53584513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.28027465
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = 0.00001880
eigenvalues EBANDS = -188.37616548
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.86543204 eV
energy without entropy = 259.86541324 energy(sigma->0) = 259.86542578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.2144063E+03 (-0.2113107E+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 = 310.32761571
-Hartree energ DENC = -1485.53584513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.28027465
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.00635378
eigenvalues EBANDS = -402.77608585
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.45913909 eV
energy without entropy = 45.46549287 energy(sigma->0) = 45.46125702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.5595592E+02 (-0.5584605E+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 = 310.32761571
-Hartree energ DENC = -1485.53584513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.28027465
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.00955560
eigenvalues EBANDS = -458.72880212
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.49677899 eV
energy without entropy = -10.48722340 energy(sigma->0) = -10.49359379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.2787220E+01 (-0.2761063E+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 = 310.32761571
-Hartree energ DENC = -1485.53584513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.28027465
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.02593069
eigenvalues EBANDS = -461.49964748
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.28399945 eV
energy without entropy = -13.25806876 energy(sigma->0) = -13.27535589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2880706E-01 (-0.2877302E-01)
number of electron 32.9999983 magnetization
augmentation part -2.6163312 magnetization
Broyden mixing:
rms(total) = 0.21276E+01 rms(broyden)= 0.21256E+01
rms(prec ) = 0.27276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1485.53584513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.28027465
PAW double counting = 1181.00862769 -1164.36146634
entropy T*S EENTRO = -0.02582837
eigenvalues EBANDS = -461.52855686
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.31280651 eV
energy without entropy = -13.28697814 energy(sigma->0) = -13.30419705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) : 0.7438942E+01 (-0.5968854E+01)
number of electron 32.9999986 magnetization
augmentation part -2.8028268 magnetization
Broyden mixing:
rms(total) = 0.11205E+01 rms(broyden)= 0.11200E+01
rms(prec ) = 0.12726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1518.37130948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.89145194
PAW double counting = 1723.65162450 -1707.45689213
entropy T*S EENTRO = -0.05634702
eigenvalues EBANDS = -423.38238061
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.87386495 eV
energy without entropy = -5.81751793 energy(sigma->0) = -5.85508261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) : 0.1281520E+01 (-0.3369877E+00)
number of electron 32.9999987 magnetization
augmentation part -2.7899941 magnetization
Broyden mixing:
rms(total) = 0.63337E+00 rms(broyden)= 0.63329E+00
rms(prec ) = 0.70560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0093 2.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1534.49988701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.39622425
PAW double counting = 2214.23484429 -2198.46074149
entropy T*S EENTRO = -0.05641532
eigenvalues EBANDS = -407.05635762
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.59234506 eV
energy without entropy = -4.53592975 energy(sigma->0) = -4.57353996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) : 0.4298546E+00 (-0.1857632E+00)
number of electron 32.9999988 magnetization
augmentation part -2.7609512 magnetization
Broyden mixing:
rms(total) = 0.17515E+00 rms(broyden)= 0.17487E+00
rms(prec ) = 0.20239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.1406 1.0424 1.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1550.82265070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.92507072
PAW double counting = 2828.41879729 -2812.99905948
entropy T*S EENTRO = -0.05641547
eigenvalues EBANDS = -391.47822065
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.16249043 eV
energy without entropy = -4.10607496 energy(sigma->0) = -4.14368527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) : 0.2312680E-01 (-0.1240322E-01)
number of electron 32.9999988 magnetization
augmentation part -2.7686654 magnetization
Broyden mixing:
rms(total) = 0.90775E-01 rms(broyden)= 0.90752E-01
rms(prec ) = 0.10487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
1.0003 1.0003 2.0082 2.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1552.29590399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.99927998
PAW double counting = 2887.60801819 -2872.15077409
entropy T*S EENTRO = -0.05641507
eigenvalues EBANDS = -390.09355651
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.13936363 eV
energy without entropy = -4.08294856 energy(sigma->0) = -4.12055861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) : 0.1366122E-02 (-0.4610150E-02)
number of electron 32.9999988 magnetization
augmentation part -2.7760656 magnetization
Broyden mixing:
rms(total) = 0.28459E-01 rms(broyden)= 0.28451E-01
rms(prec ) = 0.47453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
2.0336 2.0336 0.9627 1.0819 1.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1553.92904133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.06122445
PAW double counting = 2904.01937879 -2888.53066876
entropy T*S EENTRO = -0.05641498
eigenvalues EBANDS = -388.55246352
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.13799751 eV
energy without entropy = -4.08158253 energy(sigma->0) = -4.11919252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) : 0.1590030E-02 (-0.7941593E-03)
number of electron 32.9999988 magnetization
augmentation part -2.7734674 magnetization
Broyden mixing:
rms(total) = 0.11177E-01 rms(broyden)= 0.11176E-01
rms(prec ) = 0.28413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.3612 2.0906 0.9359 1.2165 1.1973 1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1554.75436109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.09108879
PAW double counting = 2895.16631787 -2879.67884872
entropy T*S EENTRO = -0.05641510
eigenvalues EBANDS = -387.75417707
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.13640748 eV
energy without entropy = -4.07999238 energy(sigma->0) = -4.11760245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.6384672E-03 (-0.3631985E-03)
number of electron 32.9999988 magnetization
augmentation part -2.7719346 magnetization
Broyden mixing:
rms(total) = 0.81200E-02 rms(broyden)= 0.81189E-02
rms(prec ) = 0.16729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.3863 2.3863 1.5350 1.1664 1.1664 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1556.71557902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.16506057
PAW double counting = 2896.94400640 -2881.45035554
entropy T*S EENTRO = -0.05641518
eigenvalues EBANDS = -385.87375103
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.13704595 eV
energy without entropy = -4.08063077 energy(sigma->0) = -4.11824089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2589523E-02 (-0.4626411E-04)
number of electron 32.9999988 magnetization
augmentation part -2.7718497 magnetization
Broyden mixing:
rms(total) = 0.44797E-02 rms(broyden)= 0.44795E-02
rms(prec ) = 0.98614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
2.9335 2.6776 1.8250 1.2483 1.2483 1.1895 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1557.59060072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.17911201
PAW double counting = 2889.51191411 -2874.01190695
entropy T*S EENTRO = -0.05641516
eigenvalues EBANDS = -385.02172662
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.13963547 eV
energy without entropy = -4.08322031 energy(sigma->0) = -4.12083042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2887786E-02 (-0.3564043E-04)
number of electron 32.9999988 magnetization
augmentation part -2.7719249 magnetization
Broyden mixing:
rms(total) = 0.21948E-02 rms(broyden)= 0.21946E-02
rms(prec ) = 0.47295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
4.7207 2.4756 2.1680 1.6036 1.2035 1.2035 1.0430 1.0192 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1558.31292308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.18940052
PAW double counting = 2886.71242302 -2871.20977092
entropy T*S EENTRO = -0.05641519
eigenvalues EBANDS = -384.31522546
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.14252326 eV
energy without entropy = -4.08610807 energy(sigma->0) = -4.12371819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1526764E-02 (-0.1200802E-04)
number of electron 32.9999988 magnetization
augmentation part -2.7719406 magnetization
Broyden mixing:
rms(total) = 0.13033E-02 rms(broyden)= 0.13032E-02
rms(prec ) = 0.28110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
5.5303 2.5080 2.5080 1.7792 1.2212 1.2212 1.3787 1.0480 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1558.51752045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.19050044
PAW double counting = 2888.22402091 -2872.72200055
entropy T*S EENTRO = -0.05641520
eigenvalues EBANDS = -384.11262303
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.14405002 eV
energy without entropy = -4.08763482 energy(sigma->0) = -4.12524495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1367161E-02 (-0.1385275E-04)
number of electron 32.9999988 magnetization
augmentation part -2.7718908 magnetization
Broyden mixing:
rms(total) = 0.65937E-03 rms(broyden)= 0.65934E-03
rms(prec ) = 0.12522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
6.3907 2.9279 2.3534 2.0088 1.2142 1.2142 1.4013 1.2050 0.9426 0.9426
0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1558.56546180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.18741994
PAW double counting = 2889.84097485 -2874.33971108
entropy T*S EENTRO = -0.05641515
eigenvalues EBANDS = -384.06221178
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.14541718 eV
energy without entropy = -4.08900203 energy(sigma->0) = -4.12661213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3253120E-03 (-0.1671499E-05)
number of electron 32.9999988 magnetization
augmentation part -2.7718766 magnetization
Broyden mixing:
rms(total) = 0.46468E-03 rms(broyden)= 0.46466E-03
rms(prec ) = 0.79608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0762
7.2922 3.4040 2.2828 2.0703 1.6845 1.6845 1.2167 1.2167 1.1932 0.9520
0.9520 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1558.56677511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.18621224
PAW double counting = 2889.76381995 -2874.26238466
entropy T*S EENTRO = -0.05641513
eigenvalues EBANDS = -384.06018763
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.14574249 eV
energy without entropy = -4.08932736 energy(sigma->0) = -4.12693745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2217288E-03 (-0.1825768E-05)
number of electron 32.9999988 magnetization
augmentation part -2.7718747 magnetization
Broyden mixing:
rms(total) = 0.22244E-03 rms(broyden)= 0.22243E-03
rms(prec ) = 0.37584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0853
7.5847 3.8949 2.3393 2.3393 1.7985 1.4429 1.4429 1.2032 1.2032 1.0128
1.0128 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.26397464
Ewald energy TEWEN = 310.32761571
-Hartree energ DENC = -1558.55745196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.18562668
PAW double counting = 2889.49421312 -2873.99271946
entropy T*S EENTRO = -0.05641511
eigenvalues EBANDS = -384.06920534
atomic energy EATOM = 1529.25839750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.14596422 eV
energy without entropy = -4.08954911 energy(sigma->0) = -4.12715919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------