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 21:43:16
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 0.454 0.578 0.594- 5 1.63 10 1.75
2 0.458 0.221 0.197- 11 0.86
3 0.587 0.566 0.389- 6 1.07 8 1.64
4 0.358 0.774 0.339-
5 0.296 0.576 0.644- 12 1.10 1 1.63
6 0.496 0.635 0.379- 3 1.07 9 1.64
7 0.719 0.710 0.273-
8 0.729 0.588 0.489- 3 1.64
9 0.403 0.469 0.350- 6 1.64
10 0.433 0.517 0.802- 1 1.75
11 0.377 0.186 0.188- 2 0.86
12 0.340 0.698 0.672- 5 1.10
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)
0.453964350 0.578118180 0.594445590
0.457699730 0.220915140 0.197157900
0.586931450 0.566004780 0.389287610
0.357631370 0.773809120 0.339480530
0.296247760 0.575947500 0.644246290
0.495956010 0.634817670 0.379404640
0.718607500 0.710135310 0.272655200
0.729228540 0.587685320 0.488913170
0.402535900 0.469077440 0.349547210
0.432535570 0.516908550 0.802324710
0.376554500 0.186463900 0.187938140
0.340498540 0.698191630 0.672440690
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)
0.45396435 0.57811818 0.59444559
0.45769973 0.22091514 0.19715790
0.58693145 0.56600478 0.38928761
0.35763137 0.77380912 0.33948053
0.29624776 0.57594750 0.64424629
0.49595601 0.63481767 0.37940464
0.71860750 0.71013531 0.27265520
0.72922854 0.58768532 0.48891317
0.40253590 0.46907744 0.34954721
0.43253557 0.51690855 0.80232471
0.37655450 0.18646390 0.18793814
0.34049854 0.69819163 0.67244069
position of ions in cartesian coordinates (Angst):
4.53964350 4.62494544 4.75556472
4.57699730 1.76732112 1.57726320
5.86931450 4.52803824 3.11430088
3.57631370 6.19047296 2.71584424
2.96247760 4.60758000 5.15397032
4.95956010 5.07854136 3.03523712
7.18607500 5.68108248 2.18124160
7.29228540 4.70148256 3.91130536
4.02535900 3.75261952 2.79637768
4.32535570 4.13526840 6.41859768
3.76554500 1.49171120 1.50350512
3.40498540 5.58553304 5.37952552
--------------------------------------------------------------------------------------------------------
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 65903. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1268. 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 1350
Maximum index for augmentation-charges 391 (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 : 744
total energy-change (2. order) : 0.6131132E+03 (-0.2198469E+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 = 929.19461555
-Hartree energ DENC = -5326.52257171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.72475142
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00530888
eigenvalues EBANDS = -358.17181053
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.11323418 eV
energy without entropy = 613.10792530 energy(sigma->0) = 613.11146455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5438240E+03 (-0.5226290E+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 = 929.19461555
-Hartree energ DENC = -5326.52257171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.72475142
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01285622
eigenvalues EBANDS = -902.00333379
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.28925825 eV
energy without entropy = 69.27640204 energy(sigma->0) = 69.28497285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1038288E+03 (-0.9867961E+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 = 929.19461555
-Hartree energ DENC = -5326.52257171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.72475142
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01932124
eigenvalues EBANDS = -1005.79997625
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.53956166 eV
energy without entropy = -34.52024042 energy(sigma->0) = -34.53312125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3353641E+01 (-0.3193080E+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 = 929.19461555
-Hartree energ DENC = -5326.52257171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.72475142
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03790922
eigenvalues EBANDS = -1009.13502914
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.89320253 eV
energy without entropy = -37.85529331 energy(sigma->0) = -37.88056612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1043772E+00 (-0.1037751E+00)
number of electron 63.0000220 magnetization
augmentation part 9.6318514 magnetization
Broyden mixing:
rms(total) = 0.18272E+01 rms(broyden)= 0.18238E+01
rms(prec ) = 0.24777E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5326.52257171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.72475142
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03856525
eigenvalues EBANDS = -1009.23875031
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.99757973 eV
energy without entropy = -37.95901448 energy(sigma->0) = -37.98472464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1302641E+01 (-0.4081349E+01)
number of electron 63.0000109 magnetization
augmentation part 7.4762283 magnetization
Broyden mixing:
rms(total) = 0.33495E+01 rms(broyden)= 0.33426E+01
rms(prec ) = 0.49213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5416.72867590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.34405144
PAW double counting = 4606.73337559 -4646.92108260
entropy T*S EENTRO = -0.00517311
eigenvalues EBANDS = -920.63201910
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.69493870 eV
energy without entropy = -36.68976559 energy(sigma->0) = -36.69321433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4439291E+01 (-0.5003659E+01)
number of electron 63.0000199 magnetization
augmentation part 8.9646450 magnetization
Broyden mixing:
rms(total) = 0.10937E+01 rms(broyden)= 0.10791E+01
rms(prec ) = 0.14839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
0.8495 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5374.52801826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.61790390
PAW double counting = 4613.37768250 -4652.00211974
entropy T*S EENTRO = -0.05617371
eigenvalues EBANDS = -958.17950696
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.25564729 eV
energy without entropy = -32.19947357 energy(sigma->0) = -32.23692272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1214570E+01 (-0.2272760E+00)
number of electron 63.0000194 magnetization
augmentation part 9.0599094 magnetization
Broyden mixing:
rms(total) = 0.75931E+00 rms(broyden)= 0.75825E+00
rms(prec ) = 0.11173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
1.9165 0.2616 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5375.53950767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.59601595
PAW double counting = 4785.20112412 -4823.28353999
entropy T*S EENTRO = -0.05624810
eigenvalues EBANDS = -956.47350681
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.04107751 eV
energy without entropy = -30.98482941 energy(sigma->0) = -31.02232815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1127550E+01 (-0.1704872E+00)
number of electron 63.0000186 magnetization
augmentation part 8.8305989 magnetization
Broyden mixing:
rms(total) = 0.38861E+00 rms(broyden)= 0.38800E+00
rms(prec ) = 0.60604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
1.9390 0.7291 0.2624 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.89161841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.50755963
PAW double counting = 5073.54110990 -5111.33048258
entropy T*S EENTRO = -0.02982198
eigenvalues EBANDS = -942.22485937
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.91352783 eV
energy without entropy = -29.88370585 energy(sigma->0) = -29.90358717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.2326570E+00 (-0.2561379E-01)
number of electron 63.0000187 magnetization
augmentation part 8.8289514 magnetization
Broyden mixing:
rms(total) = 0.31318E+00 rms(broyden)= 0.31285E+00
rms(prec ) = 0.50214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
2.0150 1.2470 0.2624 0.5606 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5391.35270385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47684616
PAW double counting = 5093.23414422 -5130.90578284
entropy T*S EENTRO = -0.02521336
eigenvalues EBANDS = -940.62274616
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.68087084 eV
energy without entropy = -29.65565748 energy(sigma->0) = -29.67246639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1137916E+00 (-0.2926880E-01)
number of electron 63.0000173 magnetization
augmentation part 8.6274134 magnetization
Broyden mixing:
rms(total) = 0.53989E+00 rms(broyden)= 0.53823E+00
rms(prec ) = 0.84960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
2.1408 1.2931 0.5339 0.4517 0.2516 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5394.20294779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.40912547
PAW double counting = 5138.71132946 -5176.12807979
entropy T*S EENTRO = -0.05778321
eigenvalues EBANDS = -937.81330840
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.56707927 eV
energy without entropy = -29.50929606 energy(sigma->0) = -29.54781820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8483983E-01 (-0.1037185E-01)
number of electron 63.0000175 magnetization
augmentation part 8.6974219 magnetization
Broyden mixing:
rms(total) = 0.31571E+00 rms(broyden)= 0.31320E+00
rms(prec ) = 0.44418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
2.2623 1.3399 0.5720 0.2656 0.4319 0.4319 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5392.11678952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.42800107
PAW double counting = 5168.90765574 -5206.20178207
entropy T*S EENTRO = -0.04633646
eigenvalues EBANDS = -939.96757318
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.48223943 eV
energy without entropy = -29.43590297 energy(sigma->0) = -29.46679395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1555091E-01 (-0.4816265E-01)
number of electron 63.0000185 magnetization
augmentation part 8.7259781 magnetization
Broyden mixing:
rms(total) = 0.41766E+00 rms(broyden)= 0.41564E+00
rms(prec ) = 0.60591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.3276 1.1188 0.9191 0.5203 0.2571 0.2660 0.2660 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5391.69446614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.34598410
PAW double counting = 5172.40356354 -5209.61776027
entropy T*S EENTRO = -0.02625427
eigenvalues EBANDS = -940.42344229
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.49779035 eV
energy without entropy = -29.47153608 energy(sigma->0) = -29.48903892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5428010E-01 (-0.3074893E-01)
number of electron 63.0000180 magnetization
augmentation part 8.7177848 magnetization
Broyden mixing:
rms(total) = 0.13359E+00 rms(broyden)= 0.13051E+00
rms(prec ) = 0.19097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
2.3668 1.2501 1.2501 0.6434 0.5177 0.2697 0.2883 0.1990 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5391.50973691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.33409020
PAW double counting = 5176.35644460 -5213.54538881
entropy T*S EENTRO = -0.06915149
eigenvalues EBANDS = -940.52435282
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.44351025 eV
energy without entropy = -29.37435876 energy(sigma->0) = -29.42045975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4650900E-01 (-0.6563925E-02)
number of electron 63.0000187 magnetization
augmentation part 8.8271198 magnetization
Broyden mixing:
rms(total) = 0.22457E+00 rms(broyden)= 0.22340E+00
rms(prec ) = 0.36181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
2.4280 1.3616 1.3616 0.5593 0.5001 0.5001 0.2651 0.2863 0.1877 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.99874739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.30010238
PAW double counting = 5177.11065237 -5214.27331430
entropy T*S EENTRO = 0.00294847
eigenvalues EBANDS = -942.14624576
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.49001924 eV
energy without entropy = -29.49296771 energy(sigma->0) = -29.49100207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3465407E-01 (-0.1945126E-02)
number of electron 63.0000183 magnetization
augmentation part 8.7683512 magnetization
Broyden mixing:
rms(total) = 0.58725E-01 rms(broyden)= 0.57769E-01
rms(prec ) = 0.10553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
2.3971 1.6222 1.6222 0.7173 0.5695 0.5695 0.5096 0.2658 0.2833 0.1899
0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5390.82412376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.31732371
PAW double counting = 5179.22664376 -5216.38762879
entropy T*S EENTRO = -0.03716688
eigenvalues EBANDS = -941.26499820
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.45536518 eV
energy without entropy = -29.41819829 energy(sigma->0) = -29.44297622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8315842E-02 (-0.4474533E-03)
number of electron 63.0000183 magnetization
augmentation part 8.7607689 magnetization
Broyden mixing:
rms(total) = 0.40202E-01 rms(broyden)= 0.40079E-01
rms(prec ) = 0.68350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
2.4597 2.0968 1.2299 0.9299 0.9299 0.5297 0.5108 0.5108 0.2662 0.2800
0.1901 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5390.73432004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.30194583
PAW double counting = 5176.81309191 -5213.97807068
entropy T*S EENTRO = -0.04011828
eigenvalues EBANDS = -941.34079473
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.46368102 eV
energy without entropy = -29.42356274 energy(sigma->0) = -29.45030826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1226537E-01 (-0.4923587E-03)
number of electron 63.0000178 magnetization
augmentation part 8.7053193 magnetization
Broyden mixing:
rms(total) = 0.15693E+00 rms(broyden)= 0.15625E+00
rms(prec ) = 0.25193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
2.5300 2.0126 1.2273 1.2273 0.8848 0.5977 0.5977 0.5052 0.3303 0.2652
0.2854 0.1897 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5390.52148883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.27221110
PAW double counting = 5175.53533157 -5212.68397320
entropy T*S EENTRO = -0.07781756
eigenvalues EBANDS = -941.51479445
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47594638 eV
energy without entropy = -29.39812883 energy(sigma->0) = -29.45000720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8045856E-02 (-0.3129418E-03)
number of electron 63.0000182 magnetization
augmentation part 8.7492076 magnetization
Broyden mixing:
rms(total) = 0.27103E-01 rms(broyden)= 0.25974E-01
rms(prec ) = 0.43190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
2.6408 2.4025 1.5452 1.5452 0.7499 0.7499 0.6155 0.6155 0.5124 0.3580
0.2654 0.2834 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5390.05716613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26638586
PAW double counting = 5175.75231456 -5212.89843090
entropy T*S EENTRO = -0.05234570
eigenvalues EBANDS = -941.99324321
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.46790053 eV
energy without entropy = -29.41555483 energy(sigma->0) = -29.45045196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6371096E-02 (-0.2685732E-03)
number of electron 63.0000183 magnetization
augmentation part 8.7612233 magnetization
Broyden mixing:
rms(total) = 0.49624E-01 rms(broyden)= 0.49375E-01
rms(prec ) = 0.76872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
3.5459 2.4780 1.5751 1.5751 0.9226 0.7783 0.7783 0.6040 0.6040 0.5087
0.3572 0.2654 0.2834 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.70183577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26038778
PAW double counting = 5175.27472104 -5212.42551707
entropy T*S EENTRO = -0.04114828
eigenvalues EBANDS = -942.35546431
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47427162 eV
energy without entropy = -29.43312334 energy(sigma->0) = -29.46055553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5400995E-03 (-0.1732261E-03)
number of electron 63.0000182 magnetization
augmentation part 8.7472002 magnetization
Broyden mixing:
rms(total) = 0.11045E-01 rms(broyden)= 0.10520E-01
rms(prec ) = 0.15503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
3.8357 2.4761 1.8581 1.1513 1.1513 1.0942 0.7614 0.7614 0.6191 0.6191
0.5085 0.3579 0.2654 0.2834 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.63672047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.26082548
PAW double counting = 5175.48900193 -5212.64360332
entropy T*S EENTRO = -0.05035390
eigenvalues EBANDS = -942.40854643
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47481172 eV
energy without entropy = -29.42445782 energy(sigma->0) = -29.45802709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1331036E-02 (-0.7349329E-04)
number of electron 63.0000183 magnetization
augmentation part 8.7589386 magnetization
Broyden mixing:
rms(total) = 0.29221E-01 rms(broyden)= 0.29144E-01
rms(prec ) = 0.46128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
4.4842 2.5752 2.1578 1.4238 1.4238 1.0689 0.7849 0.7849 0.7353 0.6229
0.6229 0.5062 0.3594 0.2654 0.2833 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.41076853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.25825256
PAW double counting = 5175.57382310 -5212.73030929
entropy T*S EENTRO = -0.04367301
eigenvalues EBANDS = -942.63805257
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47614276 eV
energy without entropy = -29.43246975 energy(sigma->0) = -29.46158509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3312974E-04 (-0.1656809E-04)
number of electron 63.0000182 magnetization
augmentation part 8.7542843 magnetization
Broyden mixing:
rms(total) = 0.15736E-01 rms(broyden)= 0.15725E-01
rms(prec ) = 0.24567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
5.3999 2.6873 2.4216 1.6047 1.6047 1.0891 1.0891 0.7837 0.7337 0.7337
0.6218 0.6218 0.5068 0.3591 0.2654 0.2834 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.32885741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.25838881
PAW double counting = 5175.60916027 -5212.76745665
entropy T*S EENTRO = -0.04661351
eigenvalues EBANDS = -942.71538238
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47617589 eV
energy without entropy = -29.42956238 energy(sigma->0) = -29.46063805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1533436E-03 (-0.1547842E-04)
number of electron 63.0000182 magnetization
augmentation part 8.7506628 magnetization
Broyden mixing:
rms(total) = 0.25033E-02 rms(broyden)= 0.21646E-02
rms(prec ) = 0.32606E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
5.8841 2.7235 2.7235 1.8449 1.3989 1.2626 1.2626 0.8341 0.8341 0.7365
0.7365 0.6257 0.6257 0.5068 0.3591 0.2654 0.2834 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.24289643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.25681913
PAW double counting = 5175.55438822 -5212.71214317
entropy T*S EENTRO = -0.04956838
eigenvalues EBANDS = -942.79751359
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47632923 eV
energy without entropy = -29.42676085 energy(sigma->0) = -29.45980644
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----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1753528E-03 (-0.3180559E-05)
number of electron 63.0000182 magnetization
augmentation part 8.7478921 magnetization
Broyden mixing:
rms(total) = 0.68883E-02 rms(broyden)= 0.68391E-02
rms(prec ) = 0.10825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
6.3113 2.9392 2.6402 2.1459 1.5484 1.5484 1.1471 1.1471 0.7448 0.7448
0.8517 0.7782 0.6228 0.6228 0.5067 0.3592 0.2654 0.2834 0.1898 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 929.19461555
-Hartree energ DENC = -5389.20539493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.25661818
PAW double counting = 5175.56321703 -5212.72085717
entropy T*S EENTRO = -0.05115044
eigenvalues EBANDS = -942.83352223
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.47650459 eV
energy without entropy = -29.42535415 energy(sigma->0) = -29.45945444
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----------------------------------------- Iteration 1( 26) ---------------------------------------