vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.30 15:22:46
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.386 0.422 0.543- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.569 0.435- 11 1.11 4 1.38 1 1.54 3 1.54
3 0.572 0.544 0.347- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.340 0.604 0.315- 2 1.38
5 0.266 0.462 0.610- 1 1.36
6 0.372 0.280 0.454- 1 1.35
7 0.604 0.686 0.263- 3 1.36
8 0.670 0.516 0.461- 3 1.36
9 0.569 0.416 0.237- 3 1.35
10 0.473 0.393 0.671- 1 1.36
11 0.446 0.679 0.519- 2 1.11
12 0.493 0.895 0.532-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.386478810 0.422070850 0.543131880
0.435996270 0.568871720 0.434956560
0.571909750 0.544214720 0.347345020
0.340398510 0.604183850 0.314958870
0.265853050 0.462377140 0.609613510
0.372279600 0.279665910 0.453539010
0.603576750 0.685915980 0.262513940
0.669659030 0.515518570 0.461450910
0.569334420 0.415963060 0.237322530
0.472705340 0.393121420 0.670859130
0.446487280 0.679280000 0.518631910
0.493256120 0.895156320 0.532477440
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
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 13.05 13.05*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
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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38647881 0.42207085 0.54313188
0.43599627 0.56887172 0.43495656
0.57190975 0.54421472 0.34734502
0.34039851 0.60418385 0.31495887
0.26585305 0.46237714 0.60961351
0.37227960 0.27966591 0.45353901
0.60357675 0.68591598 0.26251394
0.66965903 0.51551857 0.46145091
0.56933442 0.41596306 0.23732253
0.47270534 0.39312142 0.67085913
0.44648728 0.67928000 0.51863191
0.49325612 0.89515632 0.53247744
position of ions in cartesian coordinates (Angst):
3.86478810 3.37656680 4.34505504
4.35996270 4.55097376 3.47965248
5.71909750 4.35371776 2.77876016
3.40398510 4.83347080 2.51967096
2.65853050 3.69901712 4.87690808
3.72279600 2.23732728 3.62831208
6.03576750 5.48732784 2.10011152
6.69659030 4.12414856 3.69160728
5.69334420 3.32770448 1.89858024
4.72705340 3.14497136 5.36687304
4.46487280 5.43424000 4.14905528
4.93256120 7.16125056 4.25981952
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65907. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 397 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6075784E+03 (-0.2270516E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6017.81844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.54260057
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00759590
eigenvalues EBANDS = -406.52051769
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.57841956 eV
energy without entropy = 607.58601546 energy(sigma->0) = 607.58095153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5708112E+03 (-0.5516741E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6017.81844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.54260057
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00626009
eigenvalues EBANDS = -977.33304692
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.76722614 eV
energy without entropy = 36.77348623 energy(sigma->0) = 36.76931284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9741176E+02 (-0.9700977E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6017.81844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.54260057
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05523717
eigenvalues EBANDS = -1074.69583333
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.64453735 eV
energy without entropy = -60.58930018 energy(sigma->0) = -60.62612496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1695749E+01 (-0.1689472E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6017.81844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.54260057
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05530312
eigenvalues EBANDS = -1076.39151652
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34028649 eV
energy without entropy = -62.28498337 energy(sigma->0) = -62.32185212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4279000E-01 (-0.4277587E-01)
number of electron 63.0000151 magnetization
augmentation part 9.5859336 magnetization
Broyden mixing:
rms(total) = 0.13297E+01 rms(broyden)= 0.13238E+01
rms(prec ) = 0.15793E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6017.81844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.54260057
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05530557
eigenvalues EBANDS = -1076.43430407
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38307649 eV
energy without entropy = -62.32777092 energy(sigma->0) = -62.36464130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2776878E+01 (-0.1006346E+01)
number of electron 63.0000143 magnetization
augmentation part 9.1275735 magnetization
Broyden mixing:
rms(total) = 0.67921E+00 rms(broyden)= 0.67817E+00
rms(prec ) = 0.74146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6068.07281493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.29381613
PAW double counting = 4693.81844671 -4732.91044972
entropy T*S EENTRO = -0.05486498
eigenvalues EBANDS = -1025.49973523
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60619893 eV
energy without entropy = -59.55133395 energy(sigma->0) = -59.58791060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1666522E+00 (-0.9512277E-01)
number of electron 63.0000144 magnetization
augmentation part 9.1278628 magnetization
Broyden mixing:
rms(total) = 0.31758E+00 rms(broyden)= 0.31754E+00
rms(prec ) = 0.34786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
1.0762 2.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6077.08018744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.97792969
PAW double counting = 5156.87128977 -5195.08420536
entropy T*S EENTRO = -0.05474793
eigenvalues EBANDS = -1017.88902859
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43954678 eV
energy without entropy = -59.38479884 energy(sigma->0) = -59.42129747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1024590E-02 (-0.1302982E-01)
number of electron 63.0000144 magnetization
augmentation part 9.1412170 magnetization
Broyden mixing:
rms(total) = 0.61303E-01 rms(broyden)= 0.61263E-01
rms(prec ) = 0.72287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.4253 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6081.94318046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42591597
PAW double counting = 5559.28583240 -5596.89992040
entropy T*S EENTRO = -0.05470201
eigenvalues EBANDS = -1014.07187077
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43852219 eV
energy without entropy = -59.38382018 energy(sigma->0) = -59.42028818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2088260E-02 (-0.2007438E-02)
number of electron 63.0000144 magnetization
augmentation part 9.1276533 magnetization
Broyden mixing:
rms(total) = 0.21459E-01 rms(broyden)= 0.21435E-01
rms(prec ) = 0.26115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
2.4023 1.7816 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6084.33647958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63058460
PAW double counting = 5650.72133103 -5688.27521967
entropy T*S EENTRO = -0.05469616
eigenvalues EBANDS = -1011.94553374
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44061045 eV
energy without entropy = -59.38591429 energy(sigma->0) = -59.42237839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2744518E-03 (-0.2800771E-03)
number of electron 63.0000144 magnetization
augmentation part 9.1298603 magnetization
Broyden mixing:
rms(total) = 0.74637E-02 rms(broyden)= 0.74586E-02
rms(prec ) = 0.10695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.4525 1.0327 1.0327 1.5449 1.5449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.88764836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60971890
PAW double counting = 5656.52758717 -5694.04883755
entropy T*S EENTRO = -0.05470942
eigenvalues EBANDS = -1012.40639873
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44088490 eV
energy without entropy = -59.38617548 energy(sigma->0) = -59.42264843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4180908E-03 (-0.3250952E-04)
number of electron 63.0000144 magnetization
augmentation part 9.1307703 magnetization
Broyden mixing:
rms(total) = 0.25761E-02 rms(broyden)= 0.25748E-02
rms(prec ) = 0.52678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.4912 2.2114 1.0349 1.0349 1.3330 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.81493925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60511214
PAW double counting = 5657.50099331 -5695.02209623
entropy T*S EENTRO = -0.05470785
eigenvalues EBANDS = -1012.47506819
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44130299 eV
energy without entropy = -59.38659514 energy(sigma->0) = -59.42306704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4084577E-03 (-0.8329121E-05)
number of electron 63.0000144 magnetization
augmentation part 9.1306332 magnetization
Broyden mixing:
rms(total) = 0.12929E-02 rms(broyden)= 0.12918E-02
rms(prec ) = 0.29908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
2.6473 2.2916 1.4745 1.4745 0.9527 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.81924862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60641691
PAW double counting = 5656.94689252 -5694.47193358
entropy T*S EENTRO = -0.05470864
eigenvalues EBANDS = -1012.46853312
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44171145 eV
energy without entropy = -59.38700281 energy(sigma->0) = -59.42347523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3221449E-03 (-0.4332777E-05)
number of electron 63.0000144 magnetization
augmentation part 9.1303255 magnetization
Broyden mixing:
rms(total) = 0.78576E-03 rms(broyden)= 0.78490E-03
rms(prec ) = 0.17158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6324
3.0017 2.4459 2.0418 1.0117 1.0117 1.0833 1.2315 1.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.83421555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60793022
PAW double counting = 5656.51235655 -5694.03888960
entropy T*S EENTRO = -0.05470862
eigenvalues EBANDS = -1012.45390968
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44203359 eV
energy without entropy = -59.38732497 energy(sigma->0) = -59.42379739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1967197E-03 (-0.2192854E-05)
number of electron 63.0000144 magnetization
augmentation part 9.1304599 magnetization
Broyden mixing:
rms(total) = 0.45442E-03 rms(broyden)= 0.45415E-03
rms(prec ) = 0.87702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
3.6053 2.4994 2.1068 1.3775 1.3000 1.0195 1.0195 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.80104379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60597728
PAW double counting = 5655.92190678 -5693.44743253
entropy T*S EENTRO = -0.05470811
eigenvalues EBANDS = -1012.48633302
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44223031 eV
energy without entropy = -59.38752220 energy(sigma->0) = -59.42399427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.7265299E-04 (-0.7296462E-06)
number of electron 63.0000144 magnetization
augmentation part 9.1304236 magnetization
Broyden mixing:
rms(total) = 0.25340E-03 rms(broyden)= 0.25329E-03
rms(prec ) = 0.50486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
4.6026 2.6283 2.3302 1.9500 1.2299 1.2299 1.0298 1.0298 1.1280 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.78186243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60554283
PAW double counting = 5656.00597961 -5693.53082196
entropy T*S EENTRO = -0.05470818
eigenvalues EBANDS = -1012.50583592
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44230297 eV
energy without entropy = -59.38759479 energy(sigma->0) = -59.42406691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4637543E-04 (-0.5334477E-06)
number of electron 63.0000144 magnetization
augmentation part 9.1303784 magnetization
Broyden mixing:
rms(total) = 0.14411E-03 rms(broyden)= 0.14397E-03
rms(prec ) = 0.26999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
5.0840 2.7934 2.4266 1.9912 1.1039 1.1039 1.2195 1.2195 0.9738 1.0203
1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.76057022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60515152
PAW double counting = 5656.19853377 -5693.72281154
entropy T*S EENTRO = -0.05470822
eigenvalues EBANDS = -1012.52734772
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44234934 eV
energy without entropy = -59.38764112 energy(sigma->0) = -59.42411327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1065218E-04 (-0.1129480E-06)
number of electron 63.0000144 magnetization
augmentation part 9.1303888 magnetization
Broyden mixing:
rms(total) = 0.99744E-04 rms(broyden)= 0.99725E-04
rms(prec ) = 0.18930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
5.7101 2.9165 2.4642 2.1335 1.7176 1.4798 1.1726 1.1726 0.9973 0.9973
1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.75096114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60492952
PAW double counting = 5656.21419822 -5693.73845399
entropy T*S EENTRO = -0.05470818
eigenvalues EBANDS = -1012.53676751
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44235999 eV
energy without entropy = -59.38765182 energy(sigma->0) = -59.42412393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1177707E-04 (-0.1562361E-06)
number of electron 63.0000144 magnetization
augmentation part 9.1304206 magnetization
Broyden mixing:
rms(total) = 0.75855E-04 rms(broyden)= 0.75777E-04
rms(prec ) = 0.11876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
5.8645 3.2016 2.5644 2.1729 2.0750 1.1463 1.1463 1.1940 1.1940 1.0032
1.0032 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.49943364
-Hartree energ DENC = -6083.73681035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60470244
PAW double counting = 5656.16894828 -5693.69344182
entropy T*S EENTRO = -0.05470816
eigenvalues EBANDS = -1012.55046524
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44237177 eV
energy without entropy = -59.38766361 energy(sigma->0) = -59.42413572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------