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 23:31:46
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 0.123 0.487 0.292- 4 1.62
2 0.043 0.372 0.984- 9 1.64
3 0.999 0.079 0.489- 10 1.39
4 0.129 0.560 0.481- 1 1.62
5 0.524 0.253 0.818-
6 0.806 0.395 0.991-
7 0.032 0.180 0.274-
8 0.100 0.616 0.991-
9 0.049 0.343 0.782- 2 1.64
10 0.136 0.055 0.490- 3 1.39
11 0.362 0.796 0.699-
12 0.391 0.976 0.645-
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)
0.122582730 0.487223800 0.291726280
0.043407030 0.372449420 0.984293600
0.999058370 0.078724170 0.489440750
0.129116500 0.559851620 0.481115320
0.523961320 0.252790920 0.818485560
0.806116820 0.395264880 0.990673060
0.032055760 0.180061060 0.273606680
0.100192450 0.616476270 0.991030090
0.049186610 0.343148970 0.781851150
0.136471290 0.055224380 0.489762390
0.362279430 0.796296850 0.699390700
0.391493060 0.975735800 0.644569930
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)
0.12258273 0.48722380 0.29172628
0.04340703 0.37244942 0.98429360
0.99905837 0.07872417 0.48944075
0.12911650 0.55985162 0.48111532
0.52396132 0.25279092 0.81848556
0.80611682 0.39526488 0.99067306
0.03205576 0.18006106 0.27360668
0.10019245 0.61647627 0.99103009
0.04918661 0.34314897 0.78185115
0.13647129 0.05522438 0.48976239
0.36227943 0.79629685 0.69939070
0.39149306 0.97573580 0.64456993
position of ions in cartesian coordinates (Angst):
1.22582730 3.89779040 2.33381024
0.43407030 2.97959536 7.87434880
9.99058370 0.62979336 3.91552600
1.29116500 4.47881296 3.84892256
5.23961320 2.02232736 6.54788448
8.06116820 3.16211904 7.92538448
0.32055760 1.44048848 2.18885344
1.00192450 4.93181016 7.92824072
0.49186610 2.74519176 6.25480920
1.36471290 0.44179504 3.91809912
3.62279430 6.37037480 5.59512560
3.91493060 7.80588640 5.15655944
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65903. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1268. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 401 (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 : 712
total energy-change (2. order) : 0.5678576E+03 (-0.2145712E+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 = -607.36862313
-Hartree energ DENC = -3864.65013567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.35297974
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01116301
eigenvalues EBANDS = -322.34844840
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 567.85755011 eV
energy without entropy = 567.86871312 energy(sigma->0) = 567.86127111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5189051E+03 (-0.5024567E+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 = -607.36862313
-Hartree energ DENC = -3864.65013567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.35297974
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01095249
eigenvalues EBANDS = -841.25375601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.95245301 eV
energy without entropy = 48.96340550 energy(sigma->0) = 48.95610384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9384982E+02 (-0.9213164E+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 = -607.36862313
-Hartree energ DENC = -3864.65013567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.35297974
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05637443
eigenvalues EBANDS = -935.05815133
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.89736424 eV
energy without entropy = -44.84098981 energy(sigma->0) = -44.87857276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2125430E+01 (-0.2086387E+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 = -607.36862313
-Hartree energ DENC = -3864.65013567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.35297974
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05641194
eigenvalues EBANDS = -937.18354402
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.02279444 eV
energy without entropy = -46.96638250 energy(sigma->0) = -47.00399046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6264584E-01 (-0.6240470E-01)
number of electron 62.9999768 magnetization
augmentation part 9.4668493 magnetization
Broyden mixing:
rms(total) = 0.16937E+01 rms(broyden)= 0.16916E+01
rms(prec ) = 0.25459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3864.65013567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.35297974
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05641232
eigenvalues EBANDS = -937.24618948
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.08544028 eV
energy without entropy = -47.02902796 energy(sigma->0) = -47.06663618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3748629E+01 (-0.7264966E+01)
number of electron 62.9999922 magnetization
augmentation part 7.1684787 magnetization
Broyden mixing:
rms(total) = 0.39951E+01 rms(broyden)= 0.39911E+01
rms(prec ) = 0.61816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2584
0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3971.15015784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02442836
PAW double counting = 4443.08939050 -4483.26757626
entropy T*S EENTRO = -0.03685794
eigenvalues EBANDS = -829.94738448
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.33681135 eV
energy without entropy = -43.29995342 energy(sigma->0) = -43.32452537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8961499E+00 (-0.8994923E+01)
number of electron 62.9999810 magnetization
augmentation part 8.2449018 magnetization
Broyden mixing:
rms(total) = 0.14467E+01 rms(broyden)= 0.14396E+01
rms(prec ) = 0.20030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3419
0.4668 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3938.04956329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.08394104
PAW double counting = 4400.49489231 -4439.24250522
entropy T*S EENTRO = -0.07029323
eigenvalues EBANDS = -861.60847935
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.44066144 eV
energy without entropy = -42.37036821 energy(sigma->0) = -42.41723036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2131863E+01 (-0.1313610E+01)
number of electron 62.9999800 magnetization
augmentation part 8.5369738 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.18173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3276
0.4751 0.2539 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3919.18871587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.99312610
PAW double counting = 4403.68825787 -4441.45420613
entropy T*S EENTRO = -0.04279822
eigenvalues EBANDS = -878.25580877
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.30879873 eV
energy without entropy = -40.26600050 energy(sigma->0) = -40.29453265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8555772E+00 (-0.6228524E+00)
number of electron 62.9999799 magnetization
augmentation part 8.5435110 magnetization
Broyden mixing:
rms(total) = 0.89551E+00 rms(broyden)= 0.89320E+00
rms(prec ) = 0.14004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5553
1.2266 0.5816 0.2359 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3915.68875449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.88748212
PAW double counting = 4413.32874994 -4450.87357803
entropy T*S EENTRO = -0.07482310
eigenvalues EBANDS = -880.98364424
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.45322151 eV
energy without entropy = -39.37839840 energy(sigma->0) = -39.42828047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1449228E+01 (-0.7989428E-01)
number of electron 62.9999798 magnetization
augmentation part 8.4767460 magnetization
Broyden mixing:
rms(total) = 0.70763E+00 rms(broyden)= 0.70635E+00
rms(prec ) = 0.11688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5186
1.2391 0.6326 0.3152 0.2212 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3911.34874872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.81334942
PAW double counting = 4452.02113926 -4489.10022081
entropy T*S EENTRO = -0.02819029
eigenvalues EBANDS = -884.31266839
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.00399323 eV
energy without entropy = -37.97580294 energy(sigma->0) = -37.99459647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3465895E+00 (-0.2149146E+00)
number of electron 62.9999800 magnetization
augmentation part 8.5129186 magnetization
Broyden mixing:
rms(total) = 0.61259E+00 rms(broyden)= 0.61202E+00
rms(prec ) = 0.99359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.7619 0.5786 0.4069 0.4069 0.2324 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3908.44499390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.75136320
PAW double counting = 4456.85996834 -4493.79302637
entropy T*S EENTRO = -0.03727921
eigenvalues EBANDS = -886.94478211
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.65740374 eV
energy without entropy = -37.62012453 energy(sigma->0) = -37.64497734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3238421E+00 (-0.6838166E+00)
number of electron 62.9999805 magnetization
augmentation part 8.4582326 magnetization
Broyden mixing:
rms(total) = 0.52560E+00 rms(broyden)= 0.52403E+00
rms(prec ) = 0.80376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5133
1.7636 0.5630 0.4137 0.4137 0.2310 0.1760 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3905.57263325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.73444640
PAW double counting = 4486.00254585 -4522.57774947
entropy T*S EENTRO = -0.08208460
eigenvalues EBANDS = -889.78943286
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.33356163 eV
energy without entropy = -37.25147703 energy(sigma->0) = -37.30620010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3840712E-01 (-0.5491990E-02)
number of electron 62.9999806 magnetization
augmentation part 8.4580913 magnetization
Broyden mixing:
rms(total) = 0.51756E+00 rms(broyden)= 0.51749E+00
rms(prec ) = 0.79322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5284
1.7387 0.5947 0.3551 0.3551 0.3871 0.3871 0.2367 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3905.56961766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.73572509
PAW double counting = 4486.27825085 -4522.84857698
entropy T*S EENTRO = -0.08235039
eigenvalues EBANDS = -889.75993173
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.29515451 eV
energy without entropy = -37.21280412 energy(sigma->0) = -37.26770438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2108789E+00 (-0.1120446E-01)
number of electron 62.9999803 magnetization
augmentation part 8.4546290 magnetization
Broyden mixing:
rms(total) = 0.46980E+00 rms(broyden)= 0.46952E+00
rms(prec ) = 0.72057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.7495 0.8254 0.8254 0.6526 0.3400 0.3400 0.3478 0.1720 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3906.96901297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.78101184
PAW double counting = 4484.87802634 -4521.47209599
entropy T*S EENTRO = -0.06935249
eigenvalues EBANDS = -888.18419867
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.08427564 eV
energy without entropy = -37.01492315 energy(sigma->0) = -37.06115815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1316927E+00 (-0.5234372E+00)
number of electron 62.9999806 magnetization
augmentation part 8.3983997 magnetization
Broyden mixing:
rms(total) = 0.81836E+00 rms(broyden)= 0.81495E+00
rms(prec ) = 0.12173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
1.9075 0.8087 0.8087 0.8145 0.3796 0.3796 0.3093 0.3093 0.1718 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3909.54913483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.83416726
PAW double counting = 4488.03399507 -4524.58933353
entropy T*S EENTRO = -0.05956315
eigenvalues EBANDS = -885.83744552
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.21596838 eV
energy without entropy = -37.15640523 energy(sigma->0) = -37.19611400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4782155E+00 (-0.2825806E-01)
number of electron 62.9999808 magnetization
augmentation part 8.4082284 magnetization
Broyden mixing:
rms(total) = 0.41050E+00 rms(broyden)= 0.40941E+00
rms(prec ) = 0.62655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
1.9499 1.0900 0.7774 0.7774 0.4143 0.4143 0.4407 0.1719 0.2424 0.2882
0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3906.52892956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.77401451
PAW double counting = 4490.29438597 -4526.72306812
entropy T*S EENTRO = -0.03751506
eigenvalues EBANDS = -888.46798695
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.73775290 eV
energy without entropy = -36.70023783 energy(sigma->0) = -36.72524787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7090253E-01 (-0.5869123E-02)
number of electron 62.9999808 magnetization
augmentation part 8.4026782 magnetization
Broyden mixing:
rms(total) = 0.53577E+00 rms(broyden)= 0.53555E+00
rms(prec ) = 0.80780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.0102 1.1797 0.7197 0.7197 0.5735 0.5735 0.4056 0.3465 0.3465 0.1718
0.2460 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3904.04709394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.70163136
PAW double counting = 4490.89593577 -4527.21316574
entropy T*S EENTRO = -0.00707981
eigenvalues EBANDS = -890.94842432
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.66685037 eV
energy without entropy = -36.65977056 energy(sigma->0) = -36.66449043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5043977E-01 (-0.5519022E-01)
number of electron 62.9999837 magnetization
augmentation part 8.1919190 magnetization
Broyden mixing:
rms(total) = 0.10216E+01 rms(broyden)= 0.10190E+01
rms(prec ) = 0.16026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.0876 1.0511 0.7402 0.7402 0.6411 0.6411 0.4027 0.4027 0.3006 0.3006
0.2415 0.1718 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3901.02996836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.64569189
PAW double counting = 4491.10907892 -4527.34844054
entropy T*S EENTRO = -0.17987546
eigenvalues EBANDS = -893.86512288
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.71729013 eV
energy without entropy = -36.53741467 energy(sigma->0) = -36.65733165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1593069E+00 (-0.2771451E-01)
number of electron 62.9999814 magnetization
augmentation part 8.3726212 magnetization
Broyden mixing:
rms(total) = 0.20670E+00 rms(broyden)= 0.20330E+00
rms(prec ) = 0.29032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.1547 0.9602 0.9602 0.7909 0.7909 0.6383 0.3979 0.3979 0.3570 0.1719
0.2864 0.2864 0.2385 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3899.81718297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.62899509
PAW double counting = 4491.56283490 -4527.76856544
entropy T*S EENTRO = -0.10337157
eigenvalues EBANDS = -895.01203950
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.55798319 eV
energy without entropy = -36.45461162 energy(sigma->0) = -36.52352600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2762965E+00 (-0.1368140E+00)
number of electron 62.9999839 magnetization
augmentation part 8.2236402 magnetization
Broyden mixing:
rms(total) = 0.12311E+01 rms(broyden)= 0.12297E+01
rms(prec ) = 0.19003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
2.2433 1.3066 1.3066 0.7614 0.7614 0.6064 0.4101 0.4101 0.4612 0.1718
0.3060 0.3060 0.2457 0.2713 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3897.85162758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.56211239
PAW double counting = 4495.03387405 -4531.20828882
entropy T*S EENTRO = -0.18975905
eigenvalues EBANDS = -897.13193694
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.83427965 eV
energy without entropy = -36.64452059 energy(sigma->0) = -36.77102663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1438231E+00 (-0.5934808E-02)
number of electron 62.9999828 magnetization
augmentation part 8.3007653 magnetization
Broyden mixing:
rms(total) = 0.84096E+00 rms(broyden)= 0.84073E+00
rms(prec ) = 0.12879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
2.2196 1.5553 1.5553 0.7767 0.7767 0.7180 0.4309 0.4309 0.4370 0.4370
0.3086 0.3086 0.1718 0.2445 0.2668 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3897.93589767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.61363794
PAW double counting = 4497.80466544 -4533.99219687
entropy T*S EENTRO = -0.17590423
eigenvalues EBANDS = -896.95610747
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.69045655 eV
energy without entropy = -36.51455232 energy(sigma->0) = -36.63182180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8452476E-01 (-0.1622641E+00)
number of electron 62.9999809 magnetization
augmentation part 8.4001458 magnetization
Broyden mixing:
rms(total) = 0.69011E+00 rms(broyden)= 0.68582E+00
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
2.1976 1.5335 1.5335 0.7659 0.7659 0.8867 0.4971 0.4971 0.3782 0.3782
0.3922 0.3239 0.3239 0.1718 0.2438 0.2820 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -607.36862313
-Hartree energ DENC = -3898.49296968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.60624213
PAW double counting = 4496.73651441 -4532.95672905
entropy T*S EENTRO = -0.02669001
eigenvalues EBANDS = -896.42364589
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.60593179 eV
energy without entropy = -36.57924178 energy(sigma->0) = -36.59703512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------