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 0.658 0.076 0.514-
2 0.228 0.643 0.173-
3 0.767 0.345 0.008- 4 1.34
4 0.783 0.392 0.849- 3 1.34
5 0.508 0.247 0.388- 7 1.48
6 0.192 0.878 0.772-
7 0.565 0.309 0.548- 5 1.48
8 0.435 0.471 0.104-
9 0.079 0.014 0.639-
10 0.393 0.437 0.801-
11 0.379 0.786 0.674-
12 0.410 0.969 0.620-
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)
0.657709220 0.076368850 0.514376310
0.228023190 0.643429190 0.173208460
0.766730880 0.344575410 0.008346520
0.783315650 0.391763960 0.849089750
0.508372060 0.246686720 0.388482460
0.191530280 0.878142270 0.771541990
0.565044790 0.308978490 0.547684830
0.434953580 0.471452190 0.104148170
0.079310090 0.014265140 0.639290310
0.393351720 0.436957970 0.801181170
0.379144380 0.786164290 0.674124620
0.410016450 0.969079960 0.619501000
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)
0.65770922 0.07636885 0.51437631
0.22802319 0.64342919 0.17320846
0.76673088 0.34457541 0.00834652
0.78331565 0.39176396 0.84908975
0.50837206 0.24668672 0.38848246
0.19153028 0.87814227 0.77154199
0.56504479 0.30897849 0.54768483
0.43495358 0.47145219 0.10414817
0.07931009 0.01426514 0.63929031
0.39335172 0.43695797 0.80118117
0.37914438 0.78616429 0.67412462
0.41001645 0.96907996 0.61950100
position of ions in cartesian coordinates (Angst):
6.57709220 0.61095080 4.11501048
2.28023190 5.14743352 1.38566768
7.66730880 2.75660328 0.06677216
7.83315650 3.13411168 6.79271800
5.08372060 1.97349376 3.10785968
1.91530280 7.02513816 6.17233592
5.65044790 2.47182792 4.38147864
4.34953580 3.77161752 0.83318536
0.79310090 0.11412112 5.11432248
3.93351720 3.49566376 6.40944936
3.79144380 6.28931432 5.39299696
4.10016450 7.75263968 4.95600800
--------------------------------------------------------------------------------------------------------
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 65902. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1267. 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 1340
Maximum index for augmentation-charges 393 (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) : 0.5578212E+03 (-0.2137981E+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 = -966.98031351
-Hartree energ DENC = -3510.98245996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.51536337
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01653858
eigenvalues EBANDS = -325.63089185
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 557.82117722 eV
energy without entropy = 557.80463863 energy(sigma->0) = 557.81566435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4929622E+03 (-0.4713452E+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 = -966.98031351
-Hartree energ DENC = -3510.98245996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.51536337
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00610571
eigenvalues EBANDS = -818.58267948
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.85895670 eV
energy without entropy = 64.85285099 energy(sigma->0) = 64.85692147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1003247E+03 (-0.9578593E+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 = -966.98031351
-Hartree energ DENC = -3510.98245996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.51536337
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04354451
eigenvalues EBANDS = -918.85777538
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.46578942 eV
energy without entropy = -35.42224490 energy(sigma->0) = -35.45127458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3720912E+01 (-0.3558887E+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 = -966.98031351
-Hartree energ DENC = -3510.98245996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.51536337
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00675750
eigenvalues EBANDS = -922.61547474
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.18670176 eV
energy without entropy = -39.17994427 energy(sigma->0) = -39.18444926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.7042641E+00 (-0.3763961E+00)
number of electron 63.0000151 magnetization
augmentation part 9.5395692 magnetization
Broyden mixing:
rms(total) = 0.19587E+01 rms(broyden)= 0.19569E+01
rms(prec ) = 0.31858E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3510.98245996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.51536337
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04957289
eigenvalues EBANDS = -923.27692350
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.89096590 eV
energy without entropy = -39.84139302 energy(sigma->0) = -39.87444161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1798206E+02 (-0.6676337E+01)
number of electron 62.9999929 magnetization
augmentation part 5.6953550 magnetization
Broyden mixing:
rms(total) = 0.64540E+01 rms(broyden)= 0.64500E+01
rms(prec ) = 0.10183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2168
0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3645.17450973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.35436610
PAW double counting = 4439.68794698 -4480.25907202
entropy T*S EENTRO = -0.01638781
eigenvalues EBANDS = -809.80502916
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.87302972 eV
energy without entropy = -57.85664191 energy(sigma->0) = -57.86756712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.2596362E+02 (-0.5032780E+01)
number of electron 63.0000143 magnetization
augmentation part 8.6295894 magnetization
Broyden mixing:
rms(total) = 0.15540E+01 rms(broyden)= 0.15439E+01
rms(prec ) = 0.24470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
0.3806 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3566.29610210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.21643247
PAW double counting = 4335.65429717 -4373.94391795
entropy T*S EENTRO = -0.09425805
eigenvalues EBANDS = -861.78552029
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.90941282 eV
energy without entropy = -31.81515476 energy(sigma->0) = -31.87799346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1760872E+01 (-0.7284819E+00)
number of electron 63.0000138 magnetization
augmentation part 8.8560646 magnetization
Broyden mixing:
rms(total) = 0.14789E+01 rms(broyden)= 0.14781E+01
rms(prec ) = 0.23759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
0.3583 0.1999 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3557.48836272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.66937130
PAW double counting = 4350.69515840 -4388.53989287
entropy T*S EENTRO = -0.03385686
eigenvalues EBANDS = -868.79061407
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.14854089 eV
energy without entropy = -30.11468404 energy(sigma->0) = -30.13725528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1213261E+01 (-0.5232708E-01)
number of electron 63.0000138 magnetization
augmentation part 8.8320021 magnetization
Broyden mixing:
rms(total) = 0.13297E+01 rms(broyden)= 0.13294E+01
rms(prec ) = 0.22578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5315
1.1309 0.6390 0.2070 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3557.83024744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.65863438
PAW double counting = 4363.06037111 -4400.80123372
entropy T*S EENTRO = -0.04516728
eigenvalues EBANDS = -867.31729277
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.93527980 eV
energy without entropy = -28.89011251 energy(sigma->0) = -28.92022404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1181237E+01 (-0.1138366E+01)
number of electron 63.0000145 magnetization
augmentation part 8.6536292 magnetization
Broyden mixing:
rms(total) = 0.18298E+01 rms(broyden)= 0.18201E+01
rms(prec ) = 0.25564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4706
1.3287 0.5534 0.1865 0.1865 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3563.91709967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.86675185
PAW double counting = 4427.46867403 -4464.91700034
entropy T*S EENTRO = -0.01316573
eigenvalues EBANDS = -860.58185910
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.75404303 eV
energy without entropy = -27.74087730 energy(sigma->0) = -27.74965445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2070222E+01 (-0.2925827E+00)
number of electron 63.0000103 magnetization
augmentation part 8.2696075 magnetization
Broyden mixing:
rms(total) = 0.13251E+01 rms(broyden)= 0.13204E+01
rms(prec ) = 0.19612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
1.3200 0.5484 0.1869 0.1869 0.1022 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3567.74046232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.05640597
PAW double counting = 4449.59530162 -4486.93552767
entropy T*S EENTRO = -0.02816422
eigenvalues EBANDS = -854.97103081
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.68382150 eV
energy without entropy = -25.65565728 energy(sigma->0) = -25.67443343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1266807E+00 (-0.5499460E-02)
number of electron 63.0000099 magnetization
augmentation part 8.2531269 magnetization
Broyden mixing:
rms(total) = 0.13565E+01 rms(broyden)= 0.13562E+01
rms(prec ) = 0.20236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3933
1.2863 0.5388 0.2086 0.2086 0.2121 0.1493 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3567.98819252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.05425061
PAW double counting = 4448.40126241 -4485.76298799
entropy T*S EENTRO = -0.02519942
eigenvalues EBANDS = -854.82929117
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.81050216 eV
energy without entropy = -25.78530274 energy(sigma->0) = -25.80210235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.5017106E+00 (-0.6632964E-02)
number of electron 63.0000100 magnetization
augmentation part 8.3520976 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11965E+01
rms(prec ) = 0.17775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4839
1.5063 0.6174 0.6174 0.3969 0.2203 0.2203 0.1465 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3565.87525287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.93872625
PAW double counting = 4446.85850260 -4484.09097213
entropy T*S EENTRO = -0.07246411
eigenvalues EBANDS = -856.40698726
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.30879159 eV
energy without entropy = -25.23632748 energy(sigma->0) = -25.28463688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3259473E+00 (-0.2034978E-01)
number of electron 63.0000099 magnetization
augmentation part 8.1830521 magnetization
Broyden mixing:
rms(total) = 0.12933E+01 rms(broyden)= 0.12930E+01
rms(prec ) = 0.19453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5686
1.3325 1.1403 1.1403 0.5919 0.2067 0.2067 0.1534 0.1534 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3566.78173719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.87923760
PAW double counting = 4454.83197359 -4491.95390037
entropy T*S EENTRO = 0.01367976
eigenvalues EBANDS = -855.31175356
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.98284425 eV
energy without entropy = -24.99652401 energy(sigma->0) = -24.98740417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1226007E+01 (-0.1125502E+00)
number of electron 63.0000037 magnetization
augmentation part 8.1444286 magnetization
Broyden mixing:
rms(total) = 0.21955E+01 rms(broyden)= 0.21876E+01
rms(prec ) = 0.36138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5115
1.3475 1.1263 1.1263 0.5865 0.2066 0.2066 0.1537 0.1537 0.1894 0.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3562.19246469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.48457876
PAW double counting = 4456.49172971 -4493.15022817
entropy T*S EENTRO = 0.06258953
eigenvalues EBANDS = -861.24471206
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.20885100 eV
energy without entropy = -26.27144053 energy(sigma->0) = -26.22971418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1719261E+01 (-0.1833514E-01)
number of electron 63.0000034 magnetization
augmentation part 8.0972488 magnetization
Broyden mixing:
rms(total) = 0.21203E+01 rms(broyden)= 0.21201E+01
rms(prec ) = 0.35157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
1.4694 1.0918 1.0918 0.5560 0.2501 0.2227 0.2227 0.1695 0.1695 0.1522
0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3561.51399106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.52469525
PAW double counting = 4456.26912650 -4492.88811130
entropy T*S EENTRO = 0.07599615
eigenvalues EBANDS = -860.29696126
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.48958978 eV
energy without entropy = -24.56558593 energy(sigma->0) = -24.51492183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5038243E+00 (-0.1444545E-01)
number of electron 63.0000050 magnetization
augmentation part 8.2209734 magnetization
Broyden mixing:
rms(total) = 0.17497E+01 rms(broyden)= 0.17495E+01
rms(prec ) = 0.28515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4643
1.5149 1.0665 1.0665 0.5293 0.2305 0.2305 0.1766 0.1766 0.1517 0.1517
0.1385 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3560.55025665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.52530875
PAW double counting = 4453.80421807 -4490.40779143
entropy T*S EENTRO = -0.02597106
eigenvalues EBANDS = -860.67092909
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.98576547 eV
energy without entropy = -23.95979441 energy(sigma->0) = -23.97710845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3819261E+00 (-0.7416477E-01)
number of electron 63.0000086 magnetization
augmentation part 8.3873565 magnetization
Broyden mixing:
rms(total) = 0.62392E+00 rms(broyden)= 0.61171E+00
rms(prec ) = 0.93989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
1.7331 0.9929 0.9929 0.6316 0.5274 0.2803 0.2803 0.2002 0.2002 0.1975
0.1533 0.1533 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3560.94959087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.49866733
PAW double counting = 4454.67900990 -4491.30556525
entropy T*S EENTRO = -0.14839277
eigenvalues EBANDS = -859.71762367
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.60383940 eV
energy without entropy = -23.45544664 energy(sigma->0) = -23.55437515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6048216E+01 (-0.2050139E+01)
number of electron 63.0000056 magnetization
augmentation part 7.8474231 magnetization
Broyden mixing:
rms(total) = 0.42539E+01 rms(broyden)= 0.42508E+01
rms(prec ) = 0.66480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4786
1.9559 1.0055 1.0055 0.5521 0.5521 0.2943 0.2943 0.1991 0.1991 0.2001
0.1533 0.1533 0.1083 0.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3562.11769656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.29523375
PAW double counting = 4467.00337794 -4503.41190773
entropy T*S EENTRO = -0.11033576
eigenvalues EBANDS = -864.65038335
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.65205578 eV
energy without entropy = -29.54172002 energy(sigma->0) = -29.61527720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9021288E+00 (-0.7545494E-02)
number of electron 63.0000044 magnetization
augmentation part 7.6713343 magnetization
Broyden mixing:
rms(total) = 0.41861E+01 rms(broyden)= 0.41859E+01
rms(prec ) = 0.65607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4635
1.9355 1.0113 1.0113 0.5150 0.5150 0.3140 0.2629 0.2629 0.1956 0.1956
0.2000 0.1530 0.1530 0.1548 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3563.40752021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.45187054
PAW double counting = 4472.16244735 -4508.57850594
entropy T*S EENTRO = -0.14455250
eigenvalues EBANDS = -862.57332218
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.74992702 eV
energy without entropy = -28.60537451 energy(sigma->0) = -28.70174285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2133583E+00 (-0.9364358E-02)
number of electron 63.0000033 magnetization
augmentation part 7.5283844 magnetization
Broyden mixing:
rms(total) = 0.41995E+01 rms(broyden)= 0.41993E+01
rms(prec ) = 0.65985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
2.0311 1.1672 1.1672 0.5741 0.5741 0.4228 0.2595 0.2595 0.2025 0.2025
0.2184 0.2184 0.2049 0.1524 0.1524 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3563.95396767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.52362701
PAW double counting = 4473.10858019 -4509.54708600
entropy T*S EENTRO = -0.12826860
eigenvalues EBANDS = -861.87910959
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.53656873 eV
energy without entropy = -28.40830013 energy(sigma->0) = -28.49381253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1864319E+01 (-0.7444252E-01)
number of electron 63.0000025 magnetization
augmentation part 7.5804941 magnetization
Broyden mixing:
rms(total) = 0.36651E+01 rms(broyden)= 0.36638E+01
rms(prec ) = 0.58528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4895
2.1000 1.0082 1.0082 0.7012 0.7012 0.4943 0.4943 0.2621 0.2621 0.2060
0.1888 0.1888 0.1539 0.1539 0.1596 0.1596 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = -966.98031351
-Hartree energ DENC = -3562.59144940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.39191105
PAW double counting = 4469.38600386 -4505.73342225
entropy T*S EENTRO = -0.08546718
eigenvalues EBANDS = -861.37948163
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.67224963 eV
energy without entropy = -26.58678245 energy(sigma->0) = -26.64376057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------