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 2025.12.01 23:31:48
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 0.136 0.605 0.287-
2 0.359 0.069 0.978- 8 1.27
3 0.221 0.179 0.805- 8 1.35
4 0.333 0.539 0.711-
5 0.939 0.839 0.823-
6 0.463 0.565 0.001-
7 0.373 0.199 0.327-
8 0.241 0.061 0.923- 2 1.27 3 1.35
9 0.104 0.373 0.146-
10 0.570 0.282 0.378-
11 0.329 0.817 0.750-
12 0.354 0.989 0.695-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.136240190 0.605168110 0.286907870
0.359272890 0.069413980 0.978221750
0.221473150 0.178671550 0.805010600
0.333301790 0.539095730 0.711029770
0.939423590 0.838946390 0.823045520
0.463396090 0.564527670 0.000866960
0.372889720 0.199360540 0.326630840
0.240799240 0.060665030 0.923183570
0.103950170 0.372603970 0.146499640
0.570182420 0.281901500 0.377968520
0.328549550 0.816561980 0.749922870
0.354446300 0.989047490 0.694707780
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)
0.13624019 0.60516811 0.28690787
0.35927289 0.06941398 0.97822175
0.22147315 0.17867155 0.80501060
0.33330179 0.53909573 0.71102977
0.93942359 0.83894639 0.82304552
0.46339609 0.56452767 0.00086696
0.37288972 0.19936054 0.32663084
0.24079924 0.06066503 0.92318357
0.10395017 0.37260397 0.14649964
0.57018242 0.28190150 0.37796852
0.32854955 0.81656198 0.74992287
0.35444630 0.98904749 0.69470778
position of ions in cartesian coordinates (Angst):
1.36240190 4.84134488 2.29526296
3.59272890 0.55531184 7.82577400
2.21473150 1.42937240 6.44008480
3.33301790 4.31276584 5.68823816
9.39423590 6.71157112 6.58436416
4.63396090 4.51622136 0.00693568
3.72889720 1.59488432 2.61304672
2.40799240 0.48532024 7.38546856
1.03950170 2.98083176 1.17199712
5.70182420 2.25521200 3.02374816
3.28549550 6.53249584 5.99938296
3.54446300 7.91237992 5.55766224
--------------------------------------------------------------------------------------------------------
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 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. 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 1344
Maximum index for augmentation-charges 392 (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 : 720
total energy-change (2. order) : 0.5469463E+03 (-0.2171930E+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 = -955.58875025
-Hartree energ DENC = -3506.18617724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.44531101
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00664292
eigenvalues EBANDS = -353.60035098
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.94633020 eV
energy without entropy = 546.95297312 energy(sigma->0) = 546.94854451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4975434E+03 (-0.4787518E+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 = -955.58875025
-Hartree energ DENC = -3506.18617724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.44531101
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00771125
eigenvalues EBANDS = -851.14265187
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 49.40296098 eV
energy without entropy = 49.41067223 energy(sigma->0) = 49.40553139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8940881E+02 (-0.8698633E+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 = -955.58875025
-Hartree energ DENC = -3506.18617724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.44531101
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05469441
eigenvalues EBANDS = -940.50447433
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.00584464 eV
energy without entropy = -39.95115023 energy(sigma->0) = -39.98761317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2136846E+01 (-0.2097553E+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 = -955.58875025
-Hartree energ DENC = -3506.18617724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.44531101
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05557890
eigenvalues EBANDS = -942.64043564
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.14269044 eV
energy without entropy = -42.08711154 energy(sigma->0) = -42.12416414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5438515E-01 (-0.5434227E-01)
number of electron 63.0000380 magnetization
augmentation part 9.7629572 magnetization
Broyden mixing:
rms(total) = 0.21192E+01 rms(broyden)= 0.21181E+01
rms(prec ) = 0.35507E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3506.18617724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.44531101
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05564855
eigenvalues EBANDS = -942.69475113
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.19707558 eV
energy without entropy = -42.14142703 energy(sigma->0) = -42.17852607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1256254E+02 (-0.1197730E+02)
number of electron 63.0000249 magnetization
augmentation part 5.7736689 magnetization
Broyden mixing:
rms(total) = 0.62294E+01 rms(broyden)= 0.62261E+01
rms(prec ) = 0.98359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3628.79800901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.37081680
PAW double counting = 4512.54970179 -4553.61597772
entropy T*S EENTRO = -0.23648154
eigenvalues EBANDS = -835.76088340
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.75961388 eV
energy without entropy = -54.52313234 energy(sigma->0) = -54.68078670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2200924E+02 (-0.7505595E+01)
number of electron 63.0000423 magnetization
augmentation part 8.4425539 magnetization
Broyden mixing:
rms(total) = 0.33892E+01 rms(broyden)= 0.33838E+01
rms(prec ) = 0.51636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2126
0.2656 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3552.73278418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.53689710
PAW double counting = 4404.39470863 -4442.96829391
entropy T*S EENTRO = 0.02173125
eigenvalues EBANDS = -888.73385304
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.75037494 eV
energy without entropy = -32.77210620 energy(sigma->0) = -32.75761869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2766371E+01 (-0.1408185E+01)
number of electron 63.0000371 magnetization
augmentation part 8.8471259 magnetization
Broyden mixing:
rms(total) = 0.23457E+01 rms(broyden)= 0.23411E+01
rms(prec ) = 0.35780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2035
0.3062 0.1522 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3542.35844510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.88234562
PAW double counting = 4404.02793125 -4442.20823531
entropy T*S EENTRO = -0.02780937
eigenvalues EBANDS = -896.03101070
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.98400443 eV
energy without entropy = -29.95619506 energy(sigma->0) = -29.97473464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6889949E+00 (-0.3090529E+01)
number of electron 63.0000291 magnetization
augmentation part 8.7919323 magnetization
Broyden mixing:
rms(total) = 0.23351E+01 rms(broyden)= 0.23335E+01
rms(prec ) = 0.36619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1835
0.3204 0.1543 0.1543 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3540.19593749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.70569041
PAW double counting = 4416.19329307 -4454.23483307
entropy T*S EENTRO = -0.15526092
eigenvalues EBANDS = -897.33918075
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.29500957 eV
energy without entropy = -29.13974864 energy(sigma->0) = -29.24325592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1373636E+01 (-0.2125551E+01)
number of electron 63.0000371 magnetization
augmentation part 9.1190290 magnetization
Broyden mixing:
rms(total) = 0.14040E+01 rms(broyden)= 0.14000E+01
rms(prec ) = 0.23773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2152
0.4888 0.1775 0.1775 0.1160 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3540.18759776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.62129090
PAW double counting = 4424.93245753 -4462.90291319
entropy T*S EENTRO = -0.05297137
eigenvalues EBANDS = -896.06285927
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.92137398 eV
energy without entropy = -27.86840261 energy(sigma->0) = -27.90371686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2005941E+01 (-0.2641482E-01)
number of electron 63.0000370 magnetization
augmentation part 9.0476302 magnetization
Broyden mixing:
rms(total) = 0.13442E+01 rms(broyden)= 0.13435E+01
rms(prec ) = 0.22601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
0.3858 0.3858 0.2043 0.2043 0.1563 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3540.50852498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.69857781
PAW double counting = 4450.52194057 -4488.41721979
entropy T*S EENTRO = 0.04810347
eigenvalues EBANDS = -893.98952911
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.91543285 eV
energy without entropy = -25.96353631 energy(sigma->0) = -25.93146734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7676636E+00 (-0.3017847E+00)
number of electron 63.0000334 magnetization
augmentation part 9.0586594 magnetization
Broyden mixing:
rms(total) = 0.14398E+01 rms(broyden)= 0.14358E+01
rms(prec ) = 0.24556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
0.5112 0.5112 0.4678 0.1751 0.1751 0.1229 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3539.99899171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.70473549
PAW double counting = 4460.53260112 -4498.35001914
entropy T*S EENTRO = -0.01243527
eigenvalues EBANDS = -893.75487896
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.14776928 eV
energy without entropy = -25.13533400 energy(sigma->0) = -25.14362418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1059393E+01 (-0.2430793E-01)
number of electron 63.0000303 magnetization
augmentation part 8.5927835 magnetization
Broyden mixing:
rms(total) = 0.15354E+01 rms(broyden)= 0.15337E+01
rms(prec ) = 0.24200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3466
0.8505 0.8505 0.2708 0.1914 0.1914 0.1804 0.1188 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3540.16089837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.69069903
PAW double counting = 4488.41598260 -4526.13312936
entropy T*S EENTRO = -0.18309868
eigenvalues EBANDS = -892.44915118
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.08837677 eV
energy without entropy = -23.90527809 energy(sigma->0) = -24.02734388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5725146E+00 (-0.5193934E+00)
number of electron 63.0000366 magnetization
augmentation part 8.2161435 magnetization
Broyden mixing:
rms(total) = 0.21212E+01 rms(broyden)= 0.21160E+01
rms(prec ) = 0.31986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
0.8608 0.8608 0.2953 0.1997 0.1997 0.1253 0.1253 0.1541 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3539.82712410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.62605824
PAW double counting = 4517.91444591 -4555.40848469
entropy T*S EENTRO = -0.07030408
eigenvalues EBANDS = -892.48167259
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.51586213 eV
energy without entropy = -23.44555804 energy(sigma->0) = -23.49242743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7400632E+00 (-0.7333457E-01)
number of electron 63.0000347 magnetization
augmentation part 8.3049550 magnetization
Broyden mixing:
rms(total) = 0.12652E+01 rms(broyden)= 0.12593E+01
rms(prec ) = 0.17891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2984
0.8623 0.8623 0.2931 0.2009 0.2009 0.1253 0.1253 0.1540 0.1540 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3539.41410710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.65861911
PAW double counting = 4525.00131158 -4562.42292267
entropy T*S EENTRO = 0.01946215
eigenvalues EBANDS = -892.34938115
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.77579888 eV
energy without entropy = -22.79526103 energy(sigma->0) = -22.78228626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1738796E+00 (-0.2075195E-02)
number of electron 63.0000353 magnetization
augmentation part 8.3528012 magnetization
Broyden mixing:
rms(total) = 0.12263E+01 rms(broyden)= 0.12257E+01
rms(prec ) = 0.17463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4295
1.2745 1.2745 0.5498 0.2858 0.2858 0.2265 0.2265 0.1753 0.1753 0.1251
0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3539.05214190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.68271356
PAW double counting = 4524.90693680 -4562.31159702
entropy T*S EENTRO = 0.04797018
eigenvalues EBANDS = -892.60702007
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.60191927 eV
energy without entropy = -22.64988945 energy(sigma->0) = -22.61790933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6475056E+00 (-0.2783846E+00)
number of electron 63.0000324 magnetization
augmentation part 7.6118107 magnetization
Broyden mixing:
rms(total) = 0.37042E+01 rms(broyden)= 0.37022E+01
rms(prec ) = 0.57338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3971
1.2946 1.2946 0.5503 0.2831 0.2831 0.2248 0.2248 0.1738 0.1738 0.1250
0.1250 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3536.47592416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.47555693
PAW double counting = 4542.82264502 -4579.98261819
entropy T*S EENTRO = -0.01551222
eigenvalues EBANDS = -895.80479146
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.24942489 eV
energy without entropy = -23.23391267 energy(sigma->0) = -23.24425415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6972392E-01 (-0.3777732E-02)
number of electron 63.0000324 magnetization
augmentation part 7.6275041 magnetization
Broyden mixing:
rms(total) = 0.36220E+01 rms(broyden)= 0.36219E+01
rms(prec ) = 0.56069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3937
1.1042 1.1042 0.9817 0.3381 0.3381 0.2261 0.2261 0.1641 0.1641 0.1249
0.1249 0.1108 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3536.46057410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.47857991
PAW double counting = 4543.09075985 -4580.24980449
entropy T*S EENTRO = -0.02649015
eigenvalues EBANDS = -895.74339119
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.17970097 eV
energy without entropy = -23.15321083 energy(sigma->0) = -23.17087092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9321656E+00 (-0.3686915E+00)
number of electron 63.0000283 magnetization
augmentation part 7.2166536 magnetization
Broyden mixing:
rms(total) = 0.35232E+01 rms(broyden)= 0.35224E+01
rms(prec ) = 0.55702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3780
1.2191 1.2191 0.8450 0.3450 0.3450 0.2229 0.2229 0.1592 0.1592 0.1249
0.1249 0.1314 0.1314 0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3538.57376637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.61039069
PAW double counting = 4554.28233517 -4591.51700072
entropy T*S EENTRO = -0.04506465
eigenvalues EBANDS = -894.59997990
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.11186657 eV
energy without entropy = -24.06680193 energy(sigma->0) = -24.09684502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8747320E+00 (-0.7105165E-02)
number of electron 63.0000282 magnetization
augmentation part 7.2915249 magnetization
Broyden mixing:
rms(total) = 0.31247E+01 rms(broyden)= 0.31246E+01
rms(prec ) = 0.49511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3540
1.2063 1.2063 0.8317 0.3492 0.3492 0.2268 0.2268 0.1626 0.1626 0.1251
0.1251 0.1133 0.1133 0.0560 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3538.02497745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.66608818
PAW double counting = 4549.59343177 -4586.84169596
entropy T*S EENTRO = -0.11535923
eigenvalues EBANDS = -894.24584104
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.23713454 eV
energy without entropy = -23.12177531 energy(sigma->0) = -23.19868147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1490411E-01 (-0.5813973E-03)
number of electron 63.0000284 magnetization
augmentation part 7.2949649 magnetization
Broyden mixing:
rms(total) = 0.31254E+01 rms(broyden)= 0.31254E+01
rms(prec ) = 0.49511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3857
1.1276 1.1276 0.9253 0.5322 0.5322 0.2325 0.2325 0.2066 0.2066 0.1882
0.1882 0.1752 0.1752 0.1249 0.1249 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3537.91346971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.66469712
PAW double counting = 4549.67324144 -4586.92030222
entropy T*S EENTRO = -0.12018410
eigenvalues EBANDS = -894.33743216
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.22223043 eV
energy without entropy = -23.10204634 energy(sigma->0) = -23.18216907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1143175E+00 (-0.8342264E-01)
number of electron 63.0000311 magnetization
augmentation part 7.4775311 magnetization
Broyden mixing:
rms(total) = 0.34434E+01 rms(broyden)= 0.34431E+01
rms(prec ) = 0.53786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4292
1.5234 0.9968 0.9968 0.8037 0.8037 0.2160 0.2160 0.2276 0.2276 0.2163
0.2163 0.1785 0.1785 0.1736 0.1250 0.1250 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3535.30359556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.53748477
PAW double counting = 4551.03518707 -4588.22446078
entropy T*S EENTRO = -0.04056153
eigenvalues EBANDS = -896.84318609
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.10791293 eV
energy without entropy = -23.06735140 energy(sigma->0) = -23.09439242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1856335E+00 (-0.2191997E+00)
number of electron 63.0000225 magnetization
augmentation part 7.4199351 magnetization
Broyden mixing:
rms(total) = 0.39648E+01 rms(broyden)= 0.39617E+01
rms(prec ) = 0.62261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4409
1.7483 1.0684 1.0684 0.7693 0.7693 0.3384 0.2425 0.2425 0.2029 0.2029
0.2309 0.1796 0.1796 0.1862 0.1862 0.1249 0.1249 0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3529.80931629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.25082234
PAW double counting = 4551.22288632 -4588.29868847
entropy T*S EENTRO = -0.22752030
eigenvalues EBANDS = -902.16294924
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.29354644 eV
energy without entropy = -23.06602614 energy(sigma->0) = -23.21770634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9596154E+00 (-0.2526297E+00)
number of electron 63.0000299 magnetization
augmentation part 8.0811388 magnetization
Broyden mixing:
rms(total) = 0.24954E+01 rms(broyden)= 0.24942E+01
rms(prec ) = 0.38076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4464
1.9844 1.1136 1.1136 0.6029 0.5792 0.5792 0.3795 0.2051 0.2051 0.2358
0.2358 0.1815 0.1815 0.1940 0.1940 0.1249 0.1249 0.1743 0.0718
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -955.58875025
-Hartree energ DENC = -3526.18573939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.14905485
PAW double counting = 4553.78084195 -4590.77550320
entropy T*S EENTRO = -0.32353295
eigenvalues EBANDS = -904.71027152
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -22.33393107 eV
energy without entropy = -22.01039812 energy(sigma->0) = -22.22608675
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----------------------------------------- Iteration 1( 25) ---------------------------------------