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 23:31:45
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 0.738 0.639 0.310-
2 0.055 0.618 0.806-
3 0.296 0.582 0.746-
4 0.333 0.820 0.719- 11 0.91
5 0.604 0.780 0.645-
6 0.183 0.201 0.872-
7 0.500 0.793 0.324-
8 0.842 0.497 0.939-
9 0.850 0.198 0.830-
10 0.889 0.020 0.658-
11 0.396 0.776 0.649- 4 0.91
12 0.429 0.962 0.594-
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)
0.737857960 0.638959710 0.309746780
0.054994060 0.617675760 0.805843520
0.295993760 0.581863020 0.746014100
0.333300740 0.820469760 0.718736840
0.604295920 0.779970390 0.644707150
0.182622870 0.200669560 0.872321140
0.500007610 0.792828390 0.323617550
0.842280330 0.496680170 0.938934260
0.849918210 0.198397640 0.830421870
0.889039380 0.019856060 0.658140350
0.396009320 0.776031730 0.648858530
0.428539830 0.962424110 0.594432080
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)
0.73785796 0.63895971 0.30974678
0.05499406 0.61767576 0.80584352
0.29599376 0.58186302 0.74601410
0.33330074 0.82046976 0.71873684
0.60429592 0.77997039 0.64470715
0.18262287 0.20066956 0.87232114
0.50000761 0.79282839 0.32361755
0.84228033 0.49668017 0.93893426
0.84991821 0.19839764 0.83042187
0.88903938 0.01985606 0.65814035
0.39600932 0.77603173 0.64885853
0.42853983 0.96242411 0.59443208
position of ions in cartesian coordinates (Angst):
7.37857960 5.11167768 2.47797424
0.54994060 4.94140608 6.44674816
2.95993760 4.65490416 5.96811280
3.33300740 6.56375808 5.74989472
6.04295920 6.23976312 5.15765720
1.82622870 1.60535648 6.97856912
5.00007610 6.34262712 2.58894040
8.42280330 3.97344136 7.51147408
8.49918210 1.58718112 6.64337496
8.89039380 0.15884848 5.26512280
3.96009320 6.20825384 5.19086824
4.28539830 7.69939288 4.75545664
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 396 (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 : 704
total energy-change (2. order) : 0.5572982E+03 (-0.2138781E+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 = -1228.55856136
-Hartree energ DENC = -3250.51736919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.53056688
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00308719
eigenvalues EBANDS = -324.04245365
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 557.29821046 eV
energy without entropy = 557.29512326 energy(sigma->0) = 557.29718139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4981393E+03 (-0.4767351E+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 = -1228.55856136
-Hartree energ DENC = -3250.51736919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.53056688
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00652065
eigenvalues EBANDS = -822.17219033
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.15886593 eV
energy without entropy = 59.16538658 energy(sigma->0) = 59.16103948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9878392E+02 (-0.9236308E+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 = -1228.55856136
-Hartree energ DENC = -3250.51736919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.53056688
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03087582
eigenvalues EBANDS = -920.93175946
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.62505836 eV
energy without entropy = -39.59418255 energy(sigma->0) = -39.61476642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3129005E+01 (-0.3055155E+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 = -1228.55856136
-Hartree energ DENC = -3250.51736919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.53056688
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03246609
eigenvalues EBANDS = -924.05917432
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.75406350 eV
energy without entropy = -42.72159740 energy(sigma->0) = -42.74324146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1204455E+00 (-0.1201781E+00)
number of electron 62.9999928 magnetization
augmentation part 9.8633551 magnetization
Broyden mixing:
rms(total) = 0.21457E+01 rms(broyden)= 0.21446E+01
rms(prec ) = 0.35122E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3250.51736919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.53056688
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03289578
eigenvalues EBANDS = -924.17919013
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.87450900 eV
energy without entropy = -42.84161321 energy(sigma->0) = -42.86354374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1619172E+02 (-0.1156737E+02)
number of electron 62.9999874 magnetization
augmentation part 5.4065955 magnetization
Broyden mixing:
rms(total) = 0.67368E+01 rms(broyden)= 0.67334E+01
rms(prec ) = 0.10813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2219
0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3418.01556133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.15724450
PAW double counting = 4481.28655465 -4522.89823856
entropy T*S EENTRO = -0.10323345
eigenvalues EBANDS = -776.25440110
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06622719 eV
energy without entropy = -58.96299375 energy(sigma->0) = -59.03181605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2637416E+02 (-0.8647638E+01)
number of electron 62.9999944 magnetization
augmentation part 8.0443949 magnetization
Broyden mixing:
rms(total) = 0.32088E+01 rms(broyden)= 0.32024E+01
rms(prec ) = 0.48220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
0.2644 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3329.69467962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.36340583
PAW double counting = 4353.44278739 -4392.48730302
entropy T*S EENTRO = -0.01044917
eigenvalues EBANDS = -837.06723455
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.69206505 eV
energy without entropy = -32.68161587 energy(sigma->0) = -32.68858199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2310880E+01 (-0.3034032E+01)
number of electron 62.9999932 magnetization
augmentation part 9.2042055 magnetization
Broyden mixing:
rms(total) = 0.16457E+01 rms(broyden)= 0.16421E+01
rms(prec ) = 0.28243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
0.5190 0.1792 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3312.18665217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.32454212
PAW double counting = 4332.60539848 -4370.99656615
entropy T*S EENTRO = -0.05797760
eigenvalues EBANDS = -851.83133736
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.38118460 eV
energy without entropy = -30.32320700 energy(sigma->0) = -30.36185873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2958502E+01 (-0.1024067E+00)
number of electron 62.9999936 magnetization
augmentation part 9.2297731 magnetization
Broyden mixing:
rms(total) = 0.14475E+01 rms(broyden)= 0.14471E+01
rms(prec ) = 0.24976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3287
0.6167 0.2352 0.2352 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3316.38126504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.22011835
PAW double counting = 4358.05575305 -4396.21231788
entropy T*S EENTRO = -0.04859640
eigenvalues EBANDS = -844.81778249
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.42268232 eV
energy without entropy = -27.37408592 energy(sigma->0) = -27.40648352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2183044E+01 (-0.9212684E-01)
number of electron 62.9999935 magnetization
augmentation part 8.9835593 magnetization
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11868E+01
rms(prec ) = 0.20231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2754
0.5657 0.2629 0.2629 0.1792 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3323.78359913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.39168292
PAW double counting = 4387.74204936 -4425.82116151
entropy T*S EENTRO = 0.01465348
eigenvalues EBANDS = -835.54467167
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.23963847 eV
energy without entropy = -25.25429195 energy(sigma->0) = -25.24452296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1984529E+00 (-0.1034221E-01)
number of electron 62.9999935 magnetization
augmentation part 9.0216635 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.20546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
0.6384 0.6384 0.6784 0.2055 0.2055 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3323.57356761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.37466120
PAW double counting = 4387.62648282 -4425.67018198
entropy T*S EENTRO = 0.00833264
eigenvalues EBANDS = -835.56832073
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.04118556 eV
energy without entropy = -25.04951821 energy(sigma->0) = -25.04396311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1257572E+01 (-0.1834543E+00)
number of electron 62.9999949 magnetization
augmentation part 8.4980791 magnetization
Broyden mixing:
rms(total) = 0.10111E+01 rms(broyden)= 0.10066E+01
rms(prec ) = 0.13943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
0.6916 0.6216 0.6216 0.2458 0.2043 0.2043 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3328.47706663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.38494885
PAW double counting = 4405.17239184 -4443.05245061
entropy T*S EENTRO = 0.01748597
eigenvalues EBANDS = -829.59033147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.78361396 eV
energy without entropy = -23.80109993 energy(sigma->0) = -23.78944262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1432916E+00 (-0.5776372E-02)
number of electron 62.9999948 magnetization
augmentation part 8.5528139 magnetization
Broyden mixing:
rms(total) = 0.93229E+00 rms(broyden)= 0.93220E+00
rms(prec ) = 0.13113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
0.7365 0.6820 0.6820 0.2588 0.2041 0.2041 0.1074 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3327.85246992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.47455048
PAW double counting = 4403.58002029 -4441.46587722
entropy T*S EENTRO = 0.00804000
eigenvalues EBANDS = -830.14599410
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.64032239 eV
energy without entropy = -23.64836239 energy(sigma->0) = -23.64300239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.4940785E-01 (-0.1477767E-01)
number of electron 62.9999941 magnetization
augmentation part 8.5475421 magnetization
Broyden mixing:
rms(total) = 0.10375E+01 rms(broyden)= 0.10373E+01
rms(prec ) = 0.15641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
1.0413 1.0413 0.6575 0.2453 0.2214 0.2214 0.2311 0.2311 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3327.50294040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.44192496
PAW double counting = 4403.35105926 -4441.19918180
entropy T*S EENTRO = -0.00033644
eigenvalues EBANDS = -830.44284822
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.59091454 eV
energy without entropy = -23.59057811 energy(sigma->0) = -23.59080240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8662191E+00 (-0.7620704E-01)
number of electron 62.9999954 magnetization
augmentation part 8.2569712 magnetization
Broyden mixing:
rms(total) = 0.98000E+00 rms(broyden)= 0.97699E+00
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3996
1.0365 1.0365 0.6605 0.2398 0.2200 0.2200 0.2392 0.2392 0.0741 0.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3327.52344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.22339750
PAW double counting = 4404.50268505 -4442.09261105
entropy T*S EENTRO = -0.09065467
eigenvalues EBANDS = -829.50547078
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.72469540 eV
energy without entropy = -22.63404073 energy(sigma->0) = -22.69447717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1078436E+00 (-0.2767898E-01)
number of electron 62.9999960 magnetization
augmentation part 8.4312240 magnetization
Broyden mixing:
rms(total) = 0.90859E+00 rms(broyden)= 0.90794E+00
rms(prec ) = 0.11995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
1.1843 1.1843 0.6761 0.4196 0.4196 0.1975 0.1975 0.1817 0.1133 0.1133
0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3326.84522351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.24594566
PAW double counting = 4403.69477852 -4441.26132610
entropy T*S EENTRO = 0.02498154
eigenvalues EBANDS = -830.23741601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.61685182 eV
energy without entropy = -22.64183335 energy(sigma->0) = -22.62517900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1027708E+01 (-0.5611134E+00)
number of electron 62.9999902 magnetization
augmentation part 7.5847665 magnetization
Broyden mixing:
rms(total) = 0.37114E+01 rms(broyden)= 0.37090E+01
rms(prec ) = 0.58484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4042
1.2024 1.2024 0.6488 0.4296 0.4296 0.1996 0.1996 0.1891 0.1282 0.1282
0.0785 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3326.84722873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.18370073
PAW double counting = 4406.25774531 -4443.72194955
entropy T*S EENTRO = -0.04612142
eigenvalues EBANDS = -831.23211395
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.64455953 eV
energy without entropy = -23.59843812 energy(sigma->0) = -23.62918573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6530650E+00 (-0.3411712E-01)
number of electron 62.9999918 magnetization
augmentation part 7.9592052 magnetization
Broyden mixing:
rms(total) = 0.27759E+01 rms(broyden)= 0.27752E+01
rms(prec ) = 0.43019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
1.5331 1.5331 0.6003 0.6003 0.5708 0.1996 0.1996 0.2199 0.2199 0.1847
0.1847 0.0770 0.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3324.53638946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.12116100
PAW double counting = 4399.69639810 -4437.13096334
entropy T*S EENTRO = -0.19314583
eigenvalues EBANDS = -832.70996313
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.99149458 eV
energy without entropy = -22.79834875 energy(sigma->0) = -22.92711264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2957006E+01 (-0.4238351E+00)
number of electron 62.9999875 magnetization
augmentation part 7.5267703 magnetization
Broyden mixing:
rms(total) = 0.41441E+01 rms(broyden)= 0.41429E+01
rms(prec ) = 0.66049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
1.4548 1.4548 1.0168 0.6513 0.6513 0.2866 0.2866 0.1801 0.1801 0.1973
0.1973 0.1551 0.0771 0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3322.57992852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.88434314
PAW double counting = 4397.62265388 -4434.80265051
entropy T*S EENTRO = -0.07542670
eigenvalues EBANDS = -837.75889999
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.94850062 eV
energy without entropy = -25.87307392 energy(sigma->0) = -25.92335838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1912902E+01 (-0.5104805E-01)
number of electron 62.9999884 magnetization
augmentation part 7.2685648 magnetization
Broyden mixing:
rms(total) = 0.42591E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.68210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
1.5634 1.5634 0.8883 0.7463 0.7463 0.3324 0.3324 0.2267 0.2141 0.2141
0.1765 0.1765 0.1676 0.0771 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3326.10818091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.92474915
PAW double counting = 4412.14463233 -4449.21623903
entropy T*S EENTRO = 0.10111269
eigenvalues EBANDS = -836.46888469
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.86140237 eV
energy without entropy = -27.96251506 energy(sigma->0) = -27.89510660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.7081672E+00 (-0.1417371E-01)
number of electron 62.9999888 magnetization
augmentation part 7.2982254 magnetization
Broyden mixing:
rms(total) = 0.42378E+01 rms(broyden)= 0.42378E+01
rms(prec ) = 0.67927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
1.6312 1.6312 0.8416 0.8416 0.6660 0.4010 0.4010 0.2188 0.2188 0.1817
0.1817 0.2067 0.1775 0.0771 0.1262 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3325.81888362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.95675458
PAW double counting = 4412.95541780 -4449.98529051
entropy T*S EENTRO = 0.12191371
eigenvalues EBANDS = -836.14455524
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.15323519 eV
energy without entropy = -27.27514891 energy(sigma->0) = -27.19387310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1112448E+01 (-0.1286947E-01)
number of electron 62.9999890 magnetization
augmentation part 7.3303848 magnetization
Broyden mixing:
rms(total) = 0.41641E+01 rms(broyden)= 0.41641E+01
rms(prec ) = 0.66816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
1.8219 1.8219 1.1089 1.1089 0.6062 0.4933 0.4933 0.2855 0.2855 0.2077
0.2077 0.1795 0.1795 0.1640 0.0771 0.1242 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -1228.55856136
-Hartree energ DENC = -3324.96985144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.91788311
PAW double counting = 4411.40400139 -4448.39296737
entropy T*S EENTRO = 0.12742823
eigenvalues EBANDS = -835.88868941
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.04078739 eV
energy without entropy = -26.16821562 energy(sigma->0) = -26.08326347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------