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 2025.11.29 14:13:23
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 0.385 0.431 0.542- 6 1.35 10 1.36 5 1.36 2 1.55
2 0.440 0.572 0.430- 11 1.10 4 1.38 3 1.54 1 1.55
3 0.576 0.539 0.345- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.347 0.602 0.306- 2 1.38
5 0.262 0.473 0.599- 1 1.36
6 0.372 0.284 0.459- 1 1.35
7 0.613 0.679 0.260- 3 1.36
8 0.671 0.501 0.459- 3 1.36
9 0.571 0.413 0.233- 3 1.35
10 0.468 0.403 0.674- 1 1.36
11 0.451 0.689 0.503- 2 1.10
12 0.491 0.932 0.508-
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 .
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)
0.385257980 0.430587300 0.541870310
0.440160320 0.572433560 0.430203040
0.575925440 0.539197520 0.344797660
0.347193640 0.602117000 0.305813740
0.261974160 0.472607010 0.599400710
0.371940660 0.284130570 0.458617040
0.613459490 0.679090540 0.260076380
0.671044610 0.501128870 0.459437700
0.570956840 0.412874370 0.233358820
0.467740810 0.402927100 0.673540430
0.451287720 0.688753930 0.503178480
0.491448490 0.932226560 0.507547390
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)
0.38525798 0.43058730 0.54187031
0.44016032 0.57243356 0.43020304
0.57592544 0.53919752 0.34479766
0.34719364 0.60211700 0.30581374
0.26197416 0.47260701 0.59940071
0.37194066 0.28413057 0.45861704
0.61345949 0.67909054 0.26007638
0.67104461 0.50112887 0.45943770
0.57095684 0.41287437 0.23335882
0.46774081 0.40292710 0.67354043
0.45128772 0.68875393 0.50317848
0.49144849 0.93222656 0.50754739
position of ions in cartesian coordinates (Angst):
3.85257980 3.44469840 4.33496248
4.40160320 4.57946848 3.44162432
5.75925440 4.31358016 2.75838128
3.47193640 4.81693600 2.44650992
2.61974160 3.78085608 4.79520568
3.71940660 2.27304456 3.66893632
6.13459490 5.43272432 2.08061104
6.71044610 4.00903096 3.67550160
5.70956840 3.30299496 1.86687056
4.67740810 3.22341680 5.38832344
4.51287720 5.51003144 4.02542784
4.91448490 7.45781248 4.06037912
--------------------------------------------------------------------------------------------------------
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 65905. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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 1348
Maximum index for augmentation-charges 389 (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 : 792
total energy-change (2. order) : 0.6000235E+03 (-0.2271253E+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 = 1652.33456847
-Hartree energ DENC = -6011.63021256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.50227748
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00000016
eigenvalues EBANDS = -414.06604526
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.02352887 eV
energy without entropy = 600.02352870 energy(sigma->0) = 600.02352881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5649000E+03 (-0.5452257E+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 = 1652.33456847
-Hartree energ DENC = -6011.63021256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.50227748
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03420398
eigenvalues EBANDS = -978.93180000
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.12356998 eV
energy without entropy = 35.15777396 energy(sigma->0) = 35.13497131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9593689E+02 (-0.9558353E+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 = 1652.33456847
-Hartree energ DENC = -6011.63021256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.50227748
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05450077
eigenvalues EBANDS = -1074.84839298
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.81331978 eV
energy without entropy = -60.75881901 energy(sigma->0) = -60.79515286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1531126E+01 (-0.1526602E+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 = 1652.33456847
-Hartree energ DENC = -6011.63021256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.50227748
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05499639
eigenvalues EBANDS = -1076.37902319
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34444562 eV
energy without entropy = -62.28944923 energy(sigma->0) = -62.32611349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3877812E-01 (-0.3876736E-01)
number of electron 63.0000237 magnetization
augmentation part 9.5909328 magnetization
Broyden mixing:
rms(total) = 0.13330E+01 rms(broyden)= 0.13269E+01
rms(prec ) = 0.15839E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6011.63021256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.50227748
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05505692
eigenvalues EBANDS = -1076.41774079
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38322375 eV
energy without entropy = -62.32816683 energy(sigma->0) = -62.36487144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2798721E+01 (-0.1003544E+01)
number of electron 63.0000226 magnetization
augmentation part 9.1312009 magnetization
Broyden mixing:
rms(total) = 0.68093E+00 rms(broyden)= 0.67989E+00
rms(prec ) = 0.74417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6062.30265818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.27983313
PAW double counting = 4694.70422218 -4733.81146179
entropy T*S EENTRO = -0.05461294
eigenvalues EBANDS = -1025.05436305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.58450273 eV
energy without entropy = -59.52988980 energy(sigma->0) = -59.56629842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1725741E+00 (-0.9583566E-01)
number of electron 63.0000226 magnetization
augmentation part 9.1309809 magnetization
Broyden mixing:
rms(total) = 0.31911E+00 rms(broyden)= 0.31907E+00
rms(prec ) = 0.35022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
1.0773 2.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6071.75981645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.97770306
PAW double counting = 5158.62694562 -5196.85911125
entropy T*S EENTRO = -0.05450859
eigenvalues EBANDS = -1016.99767892
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41192862 eV
energy without entropy = -59.35742003 energy(sigma->0) = -59.39375909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4652611E-02 (-0.1363128E-01)
number of electron 63.0000226 magnetization
augmentation part 9.1451125 magnetization
Broyden mixing:
rms(total) = 0.61500E-01 rms(broyden)= 0.61456E-01
rms(prec ) = 0.73350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.4226 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6077.17969928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43490379
PAW double counting = 5563.21728456 -5600.84826002
entropy T*S EENTRO = -0.05445425
eigenvalues EBANDS = -1012.63158871
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40727601 eV
energy without entropy = -59.35282175 energy(sigma->0) = -59.38912459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1578941E-02 (-0.2083861E-02)
number of electron 63.0000226 magnetization
augmentation part 9.1307843 magnetization
Broyden mixing:
rms(total) = 0.22066E-01 rms(broyden)= 0.22042E-01
rms(prec ) = 0.27543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.4036 1.7937 0.9963 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.79342982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64274455
PAW double counting = 5653.53738510 -5691.11295483
entropy T*S EENTRO = -0.05444934
eigenvalues EBANDS = -1010.28268852
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40885495 eV
energy without entropy = -59.35440561 energy(sigma->0) = -59.39070517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3019086E-03 (-0.3036779E-03)
number of electron 63.0000226 magnetization
augmentation part 9.1328504 magnetization
Broyden mixing:
rms(total) = 0.77761E-02 rms(broyden)= 0.77707E-02
rms(prec ) = 0.11903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.4427 1.0334 1.0334 1.5476 1.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.41980290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62145125
PAW double counting = 5660.08314363 -5697.62292343
entropy T*S EENTRO = -0.05446395
eigenvalues EBANDS = -1010.67109936
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40915685 eV
energy without entropy = -59.35469290 energy(sigma->0) = -59.39100220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5156386E-03 (-0.3702654E-04)
number of electron 63.0000226 magnetization
augmentation part 9.1338781 magnetization
Broyden mixing:
rms(total) = 0.27825E-02 rms(broyden)= 0.27810E-02
rms(prec ) = 0.63142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.4910 2.2259 1.0350 1.0350 1.2857 1.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.36349017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61545541
PAW double counting = 5660.54031635 -5698.07899337
entropy T*S EENTRO = -0.05446227
eigenvalues EBANDS = -1010.72303636
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40967249 eV
energy without entropy = -59.35521023 energy(sigma->0) = -59.39151840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5410436E-03 (-0.1138507E-04)
number of electron 63.0000226 magnetization
augmentation part 9.1336828 magnetization
Broyden mixing:
rms(total) = 0.15636E-02 rms(broyden)= 0.15622E-02
rms(prec ) = 0.36338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
2.6809 2.3143 1.4767 1.4767 0.9566 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.40468896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61702442
PAW double counting = 5659.97367439 -5697.51602600
entropy T*S EENTRO = -0.05446297
eigenvalues EBANDS = -1010.68027233
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41021354 eV
energy without entropy = -59.35575057 energy(sigma->0) = -59.39205921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4393251E-03 (-0.6713289E-05)
number of electron 63.0000226 magnetization
augmentation part 9.1333026 magnetization
Broyden mixing:
rms(total) = 0.93849E-03 rms(broyden)= 0.93744E-03
rms(prec ) = 0.20039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
3.1960 2.4549 2.0688 1.0168 1.0168 1.0678 1.2463 1.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.44482124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61876507
PAW double counting = 5659.33343255 -5696.87761290
entropy T*S EENTRO = -0.05446268
eigenvalues EBANDS = -1010.64049156
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41065286 eV
energy without entropy = -59.35619018 energy(sigma->0) = -59.39249863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2518788E-03 (-0.3220993E-05)
number of electron 63.0000226 magnetization
augmentation part 9.1335048 magnetization
Broyden mixing:
rms(total) = 0.54946E-03 rms(broyden)= 0.54898E-03
rms(prec ) = 0.10292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
3.9045 2.5050 2.1083 1.4653 1.1840 1.0212 1.0212 1.1295 1.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.41175197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61632068
PAW double counting = 5658.67586831 -5696.21857477
entropy T*S EENTRO = -0.05446220
eigenvalues EBANDS = -1010.67284271
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41090474 eV
energy without entropy = -59.35644254 energy(sigma->0) = -59.39275067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.8363218E-04 (-0.6385332E-06)
number of electron 63.0000226 magnetization
augmentation part 9.1334052 magnetization
Broyden mixing:
rms(total) = 0.26520E-03 rms(broyden)= 0.26508E-03
rms(prec ) = 0.58228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
4.8739 2.6815 2.3405 1.9867 1.1729 1.1729 0.9973 1.0336 1.0336 1.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.39351645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61607273
PAW double counting = 5658.79275065 -5696.33498889
entropy T*S EENTRO = -0.05446241
eigenvalues EBANDS = -1010.69138192
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41098837 eV
energy without entropy = -59.35652597 energy(sigma->0) = -59.39283424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5848450E-04 (-0.7561482E-06)
number of electron 63.0000226 magnetization
augmentation part 9.1333813 magnetization
Broyden mixing:
rms(total) = 0.17492E-03 rms(broyden)= 0.17477E-03
rms(prec ) = 0.32103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
5.1946 2.8301 2.4331 1.9894 1.1049 1.1049 1.2453 1.2453 0.9511 1.0271
1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.33456847
-Hartree energ DENC = -6079.36013331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61526424
PAW double counting = 5659.02888280 -5696.57023687
entropy T*S EENTRO = -0.05446246
eigenvalues EBANDS = -1010.72489916
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41104686 eV
energy without entropy = -59.35658440 energy(sigma->0) = -59.39289270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------