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 21:43:14
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 0.417 0.484 0.568- 6 1.33 10 1.46 5 1.47
2 0.449 0.367 0.307- 9 0.65 11 0.89 6 1.08
3 0.580 0.548 0.366- 9 1.42 8 1.49 7 1.58 6 1.68
4 0.340 0.694 0.322-
5 0.281 0.518 0.631- 1 1.47
6 0.431 0.457 0.405- 11 0.32 9 1.00 2 1.08 1 1.33 3 1.68
7 0.654 0.695 0.272- 3 1.58
8 0.699 0.554 0.476- 3 1.49
9 0.482 0.437 0.299- 2 0.65 11 0.90 6 1.00 3 1.42
10 0.450 0.450 0.742- 1 1.46
11 0.415 0.446 0.373- 6 0.32 2 0.89 9 0.90
12 0.450 0.869 0.558-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple 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)
0.416536780 0.483645510 0.567959010
0.449211820 0.367244220 0.306581510
0.579825410 0.548098250 0.365848480
0.339512290 0.693659840 0.322155940
0.281009460 0.518230070 0.630956870
0.431460430 0.456585260 0.404666320
0.654362640 0.695168500 0.272023900
0.699410170 0.553684910 0.476292600
0.482406600 0.437154690 0.299010480
0.450043940 0.450380260 0.741856950
0.414631190 0.445657780 0.372657260
0.449979510 0.868565230 0.557832730
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)
0.41653678 0.48364551 0.56795901
0.44921182 0.36724422 0.30658151
0.57982541 0.54809825 0.36584848
0.33951229 0.69365984 0.32215594
0.28100946 0.51823007 0.63095687
0.43146043 0.45658526 0.40466632
0.65436264 0.69516850 0.27202390
0.69941017 0.55368491 0.47629260
0.48240660 0.43715469 0.29901048
0.45004394 0.45038026 0.74185695
0.41463119 0.44565778 0.37265726
0.44997951 0.86856523 0.55783273
position of ions in cartesian coordinates (Angst):
4.16536780 3.86916408 4.54367208
4.49211820 2.93795376 2.45265208
5.79825410 4.38478600 2.92678784
3.39512290 5.54927872 2.57724752
2.81009460 4.14584056 5.04765496
4.31460430 3.65268208 3.23733056
6.54362640 5.56134800 2.17619120
6.99410170 4.42947928 3.81034080
4.82406600 3.49723752 2.39208384
4.50043940 3.60304208 5.93485560
4.14631190 3.56526224 2.98125808
4.49979510 6.94852184 4.46266184
--------------------------------------------------------------------------------------------------------
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 65901. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. 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 1339
Maximum index for augmentation-charges 398 (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 : 848
total energy-change (2. order) : 0.8303613E+03 (-0.2508315E+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 = 2669.42123636
-Hartree energ DENC = -6576.30037396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.37394505
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01364860
eigenvalues EBANDS = -645.00281654
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.36128289 eV
energy without entropy = 830.37493149 energy(sigma->0) = 830.36583242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.5551107E+03 (-0.5381662E+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 = 2669.42123636
-Hartree energ DENC = -6576.30037396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.37394505
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00115334
eigenvalues EBANDS = -1200.12598253
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.25061216 eV
energy without entropy = 275.25176550 energy(sigma->0) = 275.25099661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1020272E+03 (-0.9893504E+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 = 2669.42123636
-Hartree energ DENC = -6576.30037396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.37394505
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03984722
eigenvalues EBANDS = -1302.11447832
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.22342249 eV
energy without entropy = 173.26326971 energy(sigma->0) = 173.23670490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4314738E+01 (-0.4222491E+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 = 2669.42123636
-Hartree energ DENC = -6576.30037396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.37394505
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05577775
eigenvalues EBANDS = -1306.41328609
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 168.90868418 eV
energy without entropy = 168.96446193 energy(sigma->0) = 168.92727676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8382486E-01 (-0.8355932E-01)
number of electron 63.0000072 magnetization
augmentation part 10.5080267 magnetization
Broyden mixing:
rms(total) = 0.10740E+02 rms(broyden)= 0.10738E+02
rms(prec ) = 0.10904E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6576.30037396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.37394505
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05572119
eigenvalues EBANDS = -1306.49716752
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 168.82485932 eV
energy without entropy = 168.88058051 energy(sigma->0) = 168.84343305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1388566E+02 (-0.4359060E+01)
number of electron 63.0000075 magnetization
augmentation part 9.7040928 magnetization
Broyden mixing:
rms(total) = 0.59126E+01 rms(broyden)= 0.59121E+01
rms(prec ) = 0.60341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9732
1.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6661.66598775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.77569768
PAW double counting = 10481.04410027 -10524.97909725
entropy T*S EENTRO = -0.05417339
eigenvalues EBANDS = -1207.15122147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 182.71052389 eV
energy without entropy = 182.76469728 energy(sigma->0) = 182.72858168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3293937E+01 (-0.2248643E+01)
number of electron 63.0000054 magnetization
augmentation part 9.8256904 magnetization
Broyden mixing:
rms(total) = 0.16995E+01 rms(broyden)= 0.16983E+01
rms(prec ) = 0.23679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
0.6620 2.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6722.79730152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.98900369
PAW double counting = 25518.24372702 -25563.61223131
entropy T*S EENTRO = -0.03586455
eigenvalues EBANDS = -1149.11195267
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.41658646 eV
energy without entropy = 179.45245101 energy(sigma->0) = 179.42854131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6616448E+01 (-0.4372056E+00)
number of electron 63.0000069 magnetization
augmentation part 9.5737302 magnetization
Broyden mixing:
rms(total) = 0.71392E+00 rms(broyden)= 0.71300E+00
rms(prec ) = 0.12153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.1074 0.7926 0.7926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6694.56470963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.42488190
PAW double counting = 29872.75649130 -29918.65180652
entropy T*S EENTRO = -0.05604964
eigenvalues EBANDS = -1170.61697834
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.03303486 eV
energy without entropy = 186.08908450 energy(sigma->0) = 186.05171808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.7620686E+00 (-0.1156421E+01)
number of electron 63.0000056 magnetization
augmentation part 9.7812234 magnetization
Broyden mixing:
rms(total) = 0.81324E+00 rms(broyden)= 0.81110E+00
rms(prec ) = 0.12152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
2.1868 0.9806 0.7207 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6664.11141150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.77790746
PAW double counting = 29889.94039050 -29935.27159780
entropy T*S EENTRO = -0.04736432
eigenvalues EBANDS = -1200.23402666
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.79510349 eV
energy without entropy = 186.84246781 energy(sigma->0) = 186.81089159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5730432E-01 (-0.8445264E-01)
number of electron 63.0000074 magnetization
augmentation part 9.7526643 magnetization
Broyden mixing:
rms(total) = 0.67288E+00 rms(broyden)= 0.67038E+00
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
2.2040 1.0520 0.6353 0.2927 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6667.90483967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.89928548
PAW double counting = 30596.37986359 -30641.82798082
entropy T*S EENTRO = -0.03240613
eigenvalues EBANDS = -1196.40272044
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.85240781 eV
energy without entropy = 186.88481394 energy(sigma->0) = 186.86320985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4431921E+00 (-0.1886205E+00)
number of electron 63.0000070 magnetization
augmentation part 9.6151554 magnetization
Broyden mixing:
rms(total) = 0.25428E+00 rms(broyden)= 0.25246E+00
rms(prec ) = 0.35709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
2.2503 0.9957 0.5942 0.5942 0.2381 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6672.57675553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.00000212
PAW double counting = 30780.46731681 -30825.96706706
entropy T*S EENTRO = -0.02091669
eigenvalues EBANDS = -1191.34818556
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.29559988 eV
energy without entropy = 187.31651657 energy(sigma->0) = 187.30257211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3077092E-01 (-0.1249928E-01)
number of electron 63.0000070 magnetization
augmentation part 9.6140609 magnetization
Broyden mixing:
rms(total) = 0.24901E+00 rms(broyden)= 0.24888E+00
rms(prec ) = 0.42743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
2.3406 1.1582 0.9129 0.7324 0.7324 0.2592 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6672.88387373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.97183914
PAW double counting = 31150.51070644 -31196.00650076
entropy T*S EENTRO = -0.00458303
eigenvalues EBANDS = -1191.06396490
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.26482895 eV
energy without entropy = 187.26941199 energy(sigma->0) = 187.26635663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6779176E-01 (-0.6312895E-01)
number of electron 63.0000069 magnetization
augmentation part 9.7356877 magnetization
Broyden mixing:
rms(total) = 0.45848E+00 rms(broyden)= 0.45774E+00
rms(prec ) = 0.76410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
2.3473 1.6216 0.9805 0.9805 0.7472 0.2856 0.2856 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6664.66634332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.79506426
PAW double counting = 31535.89829865 -31581.24660832
entropy T*S EENTRO = -0.04464045
eigenvalues EBANDS = -1199.27993942
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.19703719 eV
energy without entropy = 187.24167764 energy(sigma->0) = 187.21191734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1135981E+00 (-0.5035696E-02)
number of electron 63.0000066 magnetization
augmentation part 9.6943517 magnetization
Broyden mixing:
rms(total) = 0.21984E+00 rms(broyden)= 0.21966E+00
rms(prec ) = 0.36042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
2.6552 2.0485 0.9162 0.9162 0.7865 0.3945 0.3211 0.3211 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6665.33699046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.78274493
PAW double counting = 31597.31308271 -31642.61927794
entropy T*S EENTRO = -0.06052110
eigenvalues EBANDS = -1198.50960864
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31063530 eV
energy without entropy = 187.37115639 energy(sigma->0) = 187.33080900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1270909E-01 (-0.2892474E-02)
number of electron 63.0000068 magnetization
augmentation part 9.6753078 magnetization
Broyden mixing:
rms(total) = 0.69131E-01 rms(broyden)= 0.68649E-01
rms(prec ) = 0.11195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
2.4614 2.0402 1.0169 1.0169 0.7628 0.7628 0.4096 0.3098 0.3098 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6664.65515504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.72927938
PAW double counting = 31672.79828021 -31718.06584794
entropy T*S EENTRO = -0.05410145
eigenvalues EBANDS = -1199.17031655
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.32334439 eV
energy without entropy = 187.37744585 energy(sigma->0) = 187.34137821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2492040E-01 (-0.6940144E-02)
number of electron 63.0000070 magnetization
augmentation part 9.6288997 magnetization
Broyden mixing:
rms(total) = 0.18408E+00 rms(broyden)= 0.18366E+00
rms(prec ) = 0.31522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
2.4055 2.2292 1.1464 0.9773 0.7629 0.7629 0.4745 0.4745 0.2982 0.2982
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6666.09213972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.75154193
PAW double counting = 31630.82255291 -31676.11755683
entropy T*S EENTRO = -0.00831657
eigenvalues EBANDS = -1197.79886352
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.29842399 eV
energy without entropy = 187.30674056 energy(sigma->0) = 187.30119618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1987003E-01 (-0.3807714E-02)
number of electron 63.0000068 magnetization
augmentation part 9.6597868 magnetization
Broyden mixing:
rms(total) = 0.25830E-01 rms(broyden)= 0.25264E-01
rms(prec ) = 0.42435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9826
2.7200 2.3601 1.5795 0.8971 0.8971 0.7731 0.7731 0.4754 0.4754 0.2984
0.2984 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6664.49487191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.72956346
PAW double counting = 31620.90849836 -31666.19367367
entropy T*S EENTRO = -0.04221252
eigenvalues EBANDS = -1199.33021549
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31829402 eV
energy without entropy = 187.36050654 energy(sigma->0) = 187.33236486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6590058E-02 (-0.1047044E-02)
number of electron 63.0000068 magnetization
augmentation part 9.6768838 magnetization
Broyden mixing:
rms(total) = 0.79744E-01 rms(broyden)= 0.79573E-01
rms(prec ) = 0.13461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.9494 2.3605 1.8385 0.9755 0.9755 0.9126 0.7367 0.7367 0.5037 0.5037
0.2988 0.2988 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6663.14748447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.71114664
PAW double counting = 31606.93088366 -31652.22237212
entropy T*S EENTRO = -0.05502997
eigenvalues EBANDS = -1200.64664557
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31170396 eV
energy without entropy = 187.36673393 energy(sigma->0) = 187.33004729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1588991E-02 (-0.4053145E-03)
number of electron 63.0000069 magnetization
augmentation part 9.6617238 magnetization
Broyden mixing:
rms(total) = 0.11418E-01 rms(broyden)= 0.11055E-01
rms(prec ) = 0.17659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
3.3386 2.4317 1.8868 1.2850 0.8495 0.8495 0.8616 0.6996 0.6996 0.5088
0.5088 0.2433 0.2988 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6663.12796464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.71057233
PAW double counting = 31599.44801405 -31644.74840260
entropy T*S EENTRO = -0.04523972
eigenvalues EBANDS = -1200.66489227
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31329295 eV
energy without entropy = 187.35853268 energy(sigma->0) = 187.32837286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1834582E-02 (-0.1534793E-03)
number of electron 63.0000068 magnetization
augmentation part 9.6676470 magnetization
Broyden mixing:
rms(total) = 0.38478E-01 rms(broyden)= 0.38454E-01
rms(prec ) = 0.66089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
3.8860 2.5596 2.1745 1.6024 0.9255 0.9255 0.9002 0.7013 0.7013 0.6962
0.5109 0.5109 0.2433 0.2988 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.52663057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70178366
PAW double counting = 31586.12904521 -31631.42822905
entropy T*S EENTRO = -0.05101616
eigenvalues EBANDS = -1201.25470051
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31145837 eV
energy without entropy = 187.36247454 energy(sigma->0) = 187.32846376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3641139E-03 (-0.1374885E-03)
number of electron 63.0000069 magnetization
augmentation part 9.6607133 magnetization
Broyden mixing:
rms(total) = 0.61148E-02 rms(broyden)= 0.59024E-02
rms(prec ) = 0.87111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
4.6292 2.7732 2.2690 1.7294 1.0945 1.0945 0.8388 0.8388 0.7755 0.7755
0.5547 0.5061 0.5061 0.2988 0.2988 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.51725097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70190280
PAW double counting = 31583.12911797 -31628.43026129
entropy T*S EENTRO = -0.04513842
eigenvalues EBANDS = -1201.26775340
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31182249 eV
energy without entropy = 187.35696091 energy(sigma->0) = 187.32686863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3287827E-03 (-0.1907159E-04)
number of electron 63.0000069 magnetization
augmentation part 9.6597591 magnetization
Broyden mixing:
rms(total) = 0.67405E-02 rms(broyden)= 0.67213E-02
rms(prec ) = 0.11025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
5.3240 2.7246 2.4027 1.6914 1.5350 0.9453 0.9453 0.8624 0.8624 0.7331
0.7331 0.5806 0.5084 0.5084 0.2988 0.2988 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.40126295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70110874
PAW double counting = 31581.51921369 -31626.81997730
entropy T*S EENTRO = -0.04442860
eigenvalues EBANDS = -1201.38436567
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31149370 eV
energy without entropy = 187.35592231 energy(sigma->0) = 187.32630324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1053817E-03 (-0.1435998E-04)
number of electron 63.0000068 magnetization
augmentation part 9.6623045 magnetization
Broyden mixing:
rms(total) = 0.71241E-02 rms(broyden)= 0.71053E-02
rms(prec ) = 0.12213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
5.7702 2.7103 2.3699 1.9133 1.9133 1.0739 1.0739 1.0349 0.8161 0.8161
0.7559 0.7559 0.5898 0.5084 0.5084 0.2988 0.2988 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.24437275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.69994224
PAW double counting = 31585.46736591 -31630.76748714
entropy T*S EENTRO = -0.04641708
eigenvalues EBANDS = -1201.53884866
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31138832 eV
energy without entropy = 187.35780540 energy(sigma->0) = 187.32686068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4783269E-04 (-0.2362950E-05)
number of electron 63.0000068 magnetization
augmentation part 9.6618465 magnetization
Broyden mixing:
rms(total) = 0.44890E-02 rms(broyden)= 0.44882E-02
rms(prec ) = 0.74779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
6.1122 3.1306 2.6385 2.0177 2.0177 1.1001 1.1001 0.8950 0.8950 0.8111
0.8111 0.7099 0.7099 0.5813 0.5084 0.5084 0.2988 0.2988 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.19559235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.69908302
PAW double counting = 31586.32910543 -31631.62873906
entropy T*S EENTRO = -0.04601205
eigenvalues EBANDS = -1201.58771029
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31134049 eV
energy without entropy = 187.35735254 energy(sigma->0) = 187.32667784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.3320441E-04 (-0.1528510E-05)
number of electron 63.0000069 magnetization
augmentation part 9.6613190 magnetization
Broyden mixing:
rms(total) = 0.14735E-02 rms(broyden)= 0.14590E-02
rms(prec ) = 0.24510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
6.6298 3.3148 2.7436 2.2689 1.8437 1.2543 1.2543 0.9432 0.9432 0.2433
0.2988 0.2988 0.8964 0.7963 0.7963 0.5084 0.5084 0.7192 0.7192 0.5838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.18119875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.69937017
PAW double counting = 31587.93284720 -31633.23302792
entropy T*S EENTRO = -0.04553847
eigenvalues EBANDS = -1201.60235074
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31130729 eV
energy without entropy = 187.35684575 energy(sigma->0) = 187.32648677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2641781E-04 (-0.7137432E-06)
number of electron 63.0000069 magnetization
augmentation part 9.6608897 magnetization
Broyden mixing:
rms(total) = 0.89600E-03 rms(broyden)= 0.88698E-03
rms(prec ) = 0.15325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
7.0038 3.8735 2.6659 2.4931 1.8678 1.8678 1.1050 1.1050 0.2433 0.2988
0.2988 0.9336 0.9336 0.8445 0.8445 0.5084 0.5084 0.7512 0.7512 0.5870
0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2669.42123636
-Hartree energ DENC = -6662.17178631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.69922942
PAW double counting = 31587.43388646 -31632.73417272
entropy T*S EENTRO = -0.04521550
eigenvalues EBANDS = -1201.61186629
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.31128087 eV
energy without entropy = 187.35649636 energy(sigma->0) = 187.32635270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------