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 2024.08.31 02:42:54
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 Si 05Jan2001
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
POTCAR: PAW_PBE N 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
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.267 0.049 0.055-
2 0.066 0.156 0.521-
3 0.395 0.140 0.721-
4 0.335 0.189 0.555-
5 0.917 0.097 0.389-
6 0.361 0.947 0.403-
7 0.434 0.461 0.722-
8 0.455 0.380 0.594-
9 0.672 0.311 0.832-
10 0.825 0.848 0.847-
11 0.788 0.594 0.335-
12 0.722 0.266 0.522-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.267301560 0.049403020 0.054937530
0.066028380 0.155839470 0.521159270
0.395211750 0.140125940 0.720536630
0.335371870 0.188510980 0.555287870
0.916538830 0.096963150 0.388780050
0.361391410 0.947493740 0.403139610
0.434455570 0.460647040 0.722108890
0.454743330 0.380032410 0.593817340
0.671585560 0.311445340 0.832473460
0.824525060 0.848416220 0.847359760
0.787928270 0.593699900 0.335250820
0.722268350 0.265942330 0.522266720
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 26
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 = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 2 8 1
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 = 2 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 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -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 = 16.00 28.09 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 27.0000 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 = 0.96E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.491130 0.928100 3.281838 0.241208
Thomas-Fermi vector in A = 1.494349
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
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 12
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.26730156 0.04940302 0.05493753
0.06602838 0.15583947 0.52115927
0.39521175 0.14012594 0.72053663
0.33537187 0.18851098 0.55528787
0.91653883 0.09696315 0.38878005
0.36139141 0.94749374 0.40313961
0.43445557 0.46064704 0.72210889
0.45474333 0.38003241 0.59381734
0.67158556 0.31144534 0.83247346
0.82452506 0.84841622 0.84735976
0.78792827 0.59369990 0.33525082
0.72226835 0.26594233 0.52226672
position of ions in cartesian coordinates (Angst):
2.67301560 0.49403020 0.54937530
0.66028380 1.55839470 5.21159270
3.95211750 1.40125940 7.20536630
3.35371870 1.88510980 5.55287870
9.16538830 0.96963150 3.88780050
3.61391410 9.47493740 4.03139610
4.34455570 4.60647040 7.22108890
4.54743330 3.80032410 5.93817340
6.71585560 3.11445340 8.32473460
8.24525060 8.48416220 8.47359760
7.87928270 5.93699900 3.35250820
7.22268350 2.65942330 5.22266720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 168555. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1227. kBytes
fftplans : 17620. kBytes
grid : 58880. kBytes
one-center: 73. kBytes
wavefun : 60755. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 27.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2280
Maximum index for augmentation-charges 2030 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1374167E+03 (-0.6045117E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -609.76393957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14871112
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00228510
eigenvalues EBANDS = -102.43817702
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.41674827 eV
energy without entropy = 137.41903337 energy(sigma->0) = 137.41750997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1170354E+03 (-0.1096718E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -609.76393957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14871112
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.00251994
eigenvalues EBANDS = -219.47836656
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.38136378 eV
energy without entropy = 20.37884383 energy(sigma->0) = 20.38052380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) :-0.4268069E+02 (-0.3827661E+02)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -609.76393957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14871112
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.03297827
eigenvalues EBANDS = -262.18951650
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.29932783 eV
energy without entropy = -22.33230610 energy(sigma->0) = -22.31032059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.2569820E+01 (-0.2557717E+01)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -609.76393957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14871112
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01880181
eigenvalues EBANDS = -264.74516016
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.86914796 eV
energy without entropy = -24.88794977 energy(sigma->0) = -24.87541523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1102
total energy-change (2. order) :-0.4583860E-01 (-0.4580133E-01)
number of electron 26.9999966 magnetization 9.7355222
augmentation part 0.9576957 magnetization 2.8676005
Broyden mixing:
rms(total) = 0.20679E+01 rms(broyden)= 0.20672E+01
rms(prec ) = 0.34698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -609.76393957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14871112
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01867375
eigenvalues EBANDS = -264.79087071
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.91498656 eV
energy without entropy = -24.93366031 energy(sigma->0) = -24.92121114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.2189718E+02 (-0.2769922E+02)
number of electron 26.9999997 magnetization 9.0023896
augmentation part -1.0347725 magnetization 4.1273739
Broyden mixing:
rms(total) = 0.39091E+01 rms(broyden)= 0.39073E+01
rms(prec ) = 0.65418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3628
0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -690.56748297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.16412781
PAW double counting = 914.00612067 -882.22749769
entropy T*S EENTRO = 0.00753405
eigenvalues EBANDS = -218.51430555
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.81216959 eV
energy without entropy = -46.81970364 energy(sigma->0) = -46.81468094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1054
total energy-change (2. order) : 0.2812111E+02 (-0.1261610E+02)
number of electron 26.9999975 magnetization 8.8988129
augmentation part 0.2343700 magnetization 1.9612217
Broyden mixing:
rms(total) = 0.21619E+01 rms(broyden)= 0.21605E+01
rms(prec ) = 0.37103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2846
0.3440 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -636.79972715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.11511134
PAW double counting = 837.01289170 -804.95144546
entropy T*S EENTRO = -0.01661681
eigenvalues EBANDS = -240.37060350
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.69105578 eV
energy without entropy = -18.67443897 energy(sigma->0) = -18.68551684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.4988824E+01 (-0.3488175E+00)
number of electron 26.9999974 magnetization 8.8074136
augmentation part 0.2415288 magnetization 1.8718942
Broyden mixing:
rms(total) = 0.18738E+01 rms(broyden)= 0.18737E+01
rms(prec ) = 0.32458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
0.3691 0.3065 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -637.35027860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.34958531
PAW double counting = 838.17413408 -806.14456734
entropy T*S EENTRO = -0.04735519
eigenvalues EBANDS = -234.00308402
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.70223167 eV
energy without entropy = -13.65487648 energy(sigma->0) = -13.68644661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) : 0.1608180E+01 (-0.1935452E+00)
number of electron 26.9999972 magnetization 8.7476908
augmentation part 0.3470054 magnetization 1.9170691
Broyden mixing:
rms(total) = 0.14809E+01 rms(broyden)= 0.14806E+01
rms(prec ) = 0.24288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3233
0.3497 0.3497 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -637.75691684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.74363392
PAW double counting = 837.41575072 -805.37965677
entropy T*S EENTRO = -0.01345380
eigenvalues EBANDS = -231.42274285
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.09405153 eV
energy without entropy = -12.08059773 energy(sigma->0) = -12.08956693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.1250562E+01 (-0.3846069E-01)
number of electron 26.9999972 magnetization 8.6856963
augmentation part 0.3062380 magnetization 1.8271895
Broyden mixing:
rms(total) = 0.15311E+01 rms(broyden)= 0.15311E+01
rms(prec ) = 0.26172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
0.4548 0.4548 0.3360 0.3360 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -638.67915024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.49960648
PAW double counting = 839.04776256 -807.00579842
entropy T*S EENTRO = -0.01525880
eigenvalues EBANDS = -231.51110910
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.34461344 eV
energy without entropy = -13.32935464 energy(sigma->0) = -13.33952717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1022
total energy-change (2. order) :-0.3726959E+00 (-0.7838620E-02)
number of electron 26.9999971 magnetization 8.5613445
augmentation part 0.3063763 magnetization 1.7070432
Broyden mixing:
rms(total) = 0.14917E+01 rms(broyden)= 0.14917E+01
rms(prec ) = 0.25542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5038
0.7116 0.7116 0.4141 0.4141 0.4457 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -639.41479168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.25148386
PAW double counting = 838.88060180 -806.83207583
entropy T*S EENTRO = -0.00678188
eigenvalues EBANDS = -230.91507974
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.71730938 eV
energy without entropy = -13.71052750 energy(sigma->0) = -13.71504875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.7953469E+00 (-0.2924708E-01)
number of electron 26.9999971 magnetization 8.3104079
augmentation part 0.3015599 magnetization 1.5295788
Broyden mixing:
rms(total) = 0.14211E+01 rms(broyden)= 0.14210E+01
rms(prec ) = 0.24566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
1.1211 1.1211 0.4615 0.4615 0.5476 0.5476 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -641.12512036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.57301930
PAW double counting = 838.71713187 -806.67232264
entropy T*S EENTRO = 0.02622149
eigenvalues EBANDS = -229.35092005
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.51265632 eV
energy without entropy = -14.53887781 energy(sigma->0) = -14.52139681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1146915E+01 (-0.9986351E-01)
number of electron 26.9999966 magnetization 8.3392517
augmentation part -0.2290118 magnetization -0.0326567
Broyden mixing:
rms(total) = 0.15672E+01 rms(broyden)= 0.15643E+01
rms(prec ) = 0.23646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
1.0654 1.0654 0.4587 0.4587 0.5694 0.5694 0.3230 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -643.70806236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.74032027
PAW double counting = 838.10842919 -806.04155727
entropy T*S EENTRO = -0.08137993
eigenvalues EBANDS = -226.99665543
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.65957144 eV
energy without entropy = -15.57819152 energy(sigma->0) = -15.63244480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1600361E+01 (-0.1657025E+00)
number of electron 26.9999972 magnetization 8.5061286
augmentation part 0.0324180 magnetization 1.2875633
Broyden mixing:
rms(total) = 0.13156E+01 rms(broyden)= 0.13148E+01
rms(prec ) = 0.15483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5632
1.1697 1.1697 0.4620 0.4620 0.5489 0.5489 0.3173 0.1949 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -640.31808831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.40720402
PAW double counting = 824.71941882 -792.56572613
entropy T*S EENTRO = -0.03160911
eigenvalues EBANDS = -230.79046618
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.25993281 eV
energy without entropy = -17.22832369 energy(sigma->0) = -17.24939644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.2106174E+00 (-0.1563783E+00)
number of electron 26.9999973 magnetization 8.5586603
augmentation part -0.0606803 magnetization -1.4383324
Broyden mixing:
rms(total) = 0.15855E+01 rms(broyden)= 0.15828E+01
rms(prec ) = 0.19696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.1336 1.1336 0.4716 0.4716 0.5167 0.5167 0.3315 0.2436 0.2436 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -639.81965914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.16796821
PAW double counting = 825.05033350 -792.90739734
entropy T*S EENTRO = -0.01364004
eigenvalues EBANDS = -230.84625464
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.04931537 eV
energy without entropy = -17.03567533 energy(sigma->0) = -17.04476869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.2137643E+01 (-0.2663901E+00)
number of electron 26.9999977 magnetization 8.5226763
augmentation part 0.1131034 magnetization -0.8084862
Broyden mixing:
rms(total) = 0.10607E+01 rms(broyden)= 0.10600E+01
rms(prec ) = 0.12244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
1.1027 1.1027 0.4731 0.4731 0.5198 0.5198 0.3416 0.3416 0.3267 0.2263
0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -639.82495965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.28421538
PAW double counting = 821.93978093 -789.77179095
entropy T*S EENTRO = -0.01548445
eigenvalues EBANDS = -232.11805400
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.18695866 eV
energy without entropy = -19.17147421 energy(sigma->0) = -19.18179718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1127611E+01 (-0.1583029E+00)
number of electron 26.9999976 magnetization 8.5243566
augmentation part -0.0955282 magnetization -0.9614437
Broyden mixing:
rms(total) = 0.13289E+01 rms(broyden)= 0.13279E+01
rms(prec ) = 0.18194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4755
1.1027 1.1027 0.4812 0.4812 0.5187 0.5187 0.3384 0.3384 0.3281 0.2464
0.1453 0.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -641.58643993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.13561393
PAW double counting = 823.83839756 -791.66781887
entropy T*S EENTRO = -0.01256415
eigenvalues EBANDS = -231.34109260
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.31456998 eV
energy without entropy = -20.30200583 energy(sigma->0) = -20.31038193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7651561E-01 (-0.1075904E-01)
number of electron 26.9999978 magnetization 8.5355464
augmentation part -0.1104537 magnetization -0.8853535
Broyden mixing:
rms(total) = 0.13341E+01 rms(broyden)= 0.13339E+01
rms(prec ) = 0.18670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
1.1110 1.1110 0.5260 0.5260 0.4755 0.4755 0.3637 0.3637 0.3135 0.3135
0.3224 0.2901 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -641.26798256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.16536040
PAW double counting = 822.98311102 -790.80519309
entropy T*S EENTRO = -0.01310313
eigenvalues EBANDS = -231.77261231
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.39108559 eV
energy without entropy = -20.37798246 energy(sigma->0) = -20.38671788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.2439077E-02 (-0.7714146E-02)
number of electron 26.9999979 magnetization 8.5362498
augmentation part -0.1115840 magnetization -0.5333525
Broyden mixing:
rms(total) = 0.13115E+01 rms(broyden)= 0.13113E+01
rms(prec ) = 0.18593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
1.1068 1.1068 0.5279 0.5279 0.4720 0.4720 0.3973 0.3973 0.3150 0.3150
0.3053 0.3053 0.2079 0.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -640.89032513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.18897521
PAW double counting = 821.84509021 -789.66300541
entropy T*S EENTRO = -0.00344069
eigenvalues EBANDS = -232.18527479
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.38864652 eV
energy without entropy = -20.38520583 energy(sigma->0) = -20.38749962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1006
total energy-change (2. order) : 0.3955475E-01 (-0.3807757E-03)
number of electron 26.9999978 magnetization 8.5498816
augmentation part -0.1112030 magnetization -0.5284776
Broyden mixing:
rms(total) = 0.13122E+01 rms(broyden)= 0.13122E+01
rms(prec ) = 0.18604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4517
1.1067 1.1067 0.4119 0.4119 0.4732 0.4732 0.5238 0.5238 0.3125 0.3125
0.3129 0.3129 0.2790 0.1148 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -640.89039096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.22184220
PAW double counting = 821.84920298 -789.66714418
entropy T*S EENTRO = -0.00348786
eigenvalues EBANDS = -232.17844802
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.34909176 eV
energy without entropy = -20.34560390 energy(sigma->0) = -20.34792914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) :-0.2397393E+00 (-0.9203588E-02)
number of electron 26.9999979 magnetization 8.7188311
augmentation part -0.1246391 magnetization -0.5972611
Broyden mixing:
rms(total) = 0.13337E+01 rms(broyden)= 0.13337E+01
rms(prec ) = 0.19186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
1.1153 1.1153 0.4974 0.4974 0.4753 0.4753 0.5170 0.5170 0.3366 0.3273
0.3273 0.3132 0.3132 0.2248 0.2248 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -641.76380119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.27695560
PAW double counting = 826.90793829 -794.73300507
entropy T*S EENTRO = -0.01593605
eigenvalues EBANDS = -231.58031678
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.58883111 eV
energy without entropy = -20.57289506 energy(sigma->0) = -20.58351909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) :-0.6883668E+00 (-0.5302593E-01)
number of electron 26.9999980 magnetization 8.7473400
augmentation part -0.1246073 magnetization -1.7024089
Broyden mixing:
rms(total) = 0.13359E+01 rms(broyden)= 0.13356E+01
rms(prec ) = 0.19312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4506
1.1151 1.1151 0.5094 0.5094 0.4752 0.4752 0.5202 0.5202 0.3538 0.3305
0.3305 0.3164 0.3164 0.2523 0.2523 0.1149 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -642.63345534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.20382618
PAW double counting = 835.71857157 -803.57564975
entropy T*S EENTRO = 0.04880761
eigenvalues EBANDS = -231.35863230
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.27719794 eV
energy without entropy = -21.32600555 energy(sigma->0) = -21.29346714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.1152888E-01 (-0.1759614E-02)
number of electron 26.9999980 magnetization 8.6363118
augmentation part -0.1230952 magnetization -1.8652731
Broyden mixing:
rms(total) = 0.13293E+01 rms(broyden)= 0.13293E+01
rms(prec ) = 0.19242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
1.1074 1.1074 0.6807 0.6878 0.6878 0.4772 0.4772 0.5101 0.5101 0.4343
0.4343 0.3160 0.3160 0.3176 0.2841 0.2841 0.2910 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -642.43129573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.16094075
PAW double counting = 835.20258655 -803.05797455
entropy T*S EENTRO = 0.04965384
eigenvalues EBANDS = -231.53197177
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.28872682 eV
energy without entropy = -21.33838066 energy(sigma->0) = -21.30527810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) :-0.9688820E-01 (-0.5912325E-02)
number of electron 26.9999980 magnetization 8.0173749
augmentation part -0.1424000 magnetization -2.3512687
Broyden mixing:
rms(total) = 0.13679E+01 rms(broyden)= 0.13678E+01
rms(prec ) = 0.20099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
1.0541 1.1758 1.1758 0.9872 0.9872 0.6228 0.6228 0.4718 0.4718 0.2969
0.5534 0.5534 0.3157 0.3157 0.4252 0.2929 0.2929 0.3236 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -643.15931757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.29836709
PAW double counting = 839.71798367 -807.56379481
entropy T*S EENTRO = 0.03272210
eigenvalues EBANDS = -231.03090958
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.38561502 eV
energy without entropy = -21.41833712 energy(sigma->0) = -21.39652239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2692911E+01 (-0.1140854E+01)
number of electron 26.9999987 magnetization 7.9494496
augmentation part -0.3255607 magnetization -0.3780602
Broyden mixing:
rms(total) = 0.18587E+01 rms(broyden)= 0.18550E+01
rms(prec ) = 0.29727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
1.0512 1.1785 1.1785 0.9715 0.9715 0.6047 0.6047 0.2966 0.4700 0.4700
0.5257 0.5257 0.4077 0.4077 0.3176 0.3176 0.3250 0.2861 0.2861 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -647.45449661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.98274493
PAW double counting = 880.53429162 -848.38874018
entropy T*S EENTRO = 0.01254949
eigenvalues EBANDS = -230.08420912
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.07852580 eV
energy without entropy = -24.09107528 energy(sigma->0) = -24.08270896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1879432E+00 (-0.5298016E-01)
number of electron 26.9999988 magnetization 8.0304787
augmentation part -0.3027020 magnetization -0.6181568
Broyden mixing:
rms(total) = 0.17845E+01 rms(broyden)= 0.17841E+01
rms(prec ) = 0.28510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5950
1.0833 1.2832 1.2832 0.9809 0.9809 0.6020 0.6020 0.6102 0.6102 0.2963
0.4706 0.4706 0.5385 0.5385 0.4894 0.3174 0.3174 0.3231 0.2909 0.2909
0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -647.19404143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.80585228
PAW double counting = 885.42545450 -853.27257758
entropy T*S EENTRO = 0.04101520
eigenvalues EBANDS = -230.39150605
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.26646899 eV
energy without entropy = -24.30748418 energy(sigma->0) = -24.28014072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 934
total energy-change (2. order) :-0.2639828E-01 (-0.2118018E-01)
number of electron 26.9999989 magnetization 8.0048714
augmentation part -0.3027972 magnetization -0.6350322
Broyden mixing:
rms(total) = 0.17929E+01 rms(broyden)= 0.17928E+01
rms(prec ) = 0.28560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
1.1039 1.3493 1.3493 1.0042 1.0042 0.6654 0.6654 0.6097 0.6097 0.2962
0.4713 0.4713 0.5431 0.5431 0.3171 0.3171 0.4177 0.4177 0.3250 0.2887
0.2887 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -648.23056860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.78854908
PAW double counting = 896.41696244 -864.34012807
entropy T*S EENTRO = 0.04878320
eigenvalues EBANDS = -229.29579940
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.29286727 eV
energy without entropy = -24.34165046 energy(sigma->0) = -24.30912833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.1807681E+00 (-0.1849878E-01)
number of electron 26.9999990 magnetization 7.8963664
augmentation part -0.3033863 magnetization -0.7230804
Broyden mixing:
rms(total) = 0.18221E+01 rms(broyden)= 0.18221E+01
rms(prec ) = 0.28841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.1313 1.0584 1.0584 1.2149 1.2149 0.9104 0.9104 0.6844 0.6844 0.2962
0.4700 0.4700 0.6223 0.6223 0.5497 0.5497 0.5041 0.3174 0.3174 0.2901
0.2901 0.3236 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -649.41646825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.04900797
PAW double counting = 914.99213557 -882.94838426
entropy T*S EENTRO = 0.04149276
eigenvalues EBANDS = -228.51075325
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.47363538 eV
energy without entropy = -24.51512814 energy(sigma->0) = -24.48746630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.6755546E+00 (-0.1338790E+00)
number of electron 26.9999994 magnetization 7.8957166
augmentation part -0.3025166 magnetization -0.8115463
Broyden mixing:
rms(total) = 0.18537E+01 rms(broyden)= 0.18533E+01
rms(prec ) = 0.29068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
1.1345 1.0678 1.0678 1.2044 1.2044 0.9370 0.9370 0.6777 0.6777 0.2962
0.4699 0.4699 0.6131 0.6131 0.5499 0.5499 0.4967 0.3174 0.3174 0.3235
0.2901 0.2901 0.1149 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -648.30392758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.18175683
PAW double counting = 933.63397960 -901.61676765
entropy T*S EENTRO = 0.04062064
eigenvalues EBANDS = -229.05307668
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.79808074 eV
energy without entropy = -23.83870139 energy(sigma->0) = -23.81162096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1042
total energy-change (2. order) :-0.3353593E-02 (-0.7237686E-02)
number of electron 26.9999994 magnetization 7.8960023
augmentation part -0.2996372 magnetization -0.8152695
Broyden mixing:
rms(total) = 0.18509E+01 rms(broyden)= 0.18509E+01
rms(prec ) = 0.29038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.1365 1.2155 1.2155 1.0673 1.0673 0.9470 0.9470 0.6750 0.6750 0.2962
0.4699 0.4699 0.6094 0.6094 0.5485 0.5485 0.4963 0.3174 0.3174 0.3236
0.2901 0.2901 0.1149 0.1247 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -648.33048190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.20082371
PAW double counting = 933.67787176 -901.66048719
entropy T*S EENTRO = 0.04142757
eigenvalues EBANDS = -229.04992238
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.80143434 eV
energy without entropy = -23.84286190 energy(sigma->0) = -23.81524353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1252317E+00 (-0.2018153E-02)
number of electron 26.9999995 magnetization 7.8830456
augmentation part -0.2943095 magnetization -0.7714033
Broyden mixing:
rms(total) = 0.18374E+01 rms(broyden)= 0.18373E+01
rms(prec ) = 0.28774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.1430 1.0672 1.0672 1.1939 1.1939 0.8903 0.8903 0.6741 0.6741 0.2962
0.6209 0.6209 0.4701 0.4701 0.4463 0.4463 0.5465 0.5465 0.4967 0.3174
0.3174 0.3236 0.2901 0.2901 0.1149 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -648.29540354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.27417376
PAW double counting = 935.97279977 -903.95955697
entropy T*S EENTRO = 0.03037661
eigenvalues EBANDS = -229.01792631
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.67620260 eV
energy without entropy = -23.70657921 energy(sigma->0) = -23.68632814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.2257678E+00 (-0.6178044E-02)
number of electron 26.9999994 magnetization 7.9542569
augmentation part -0.2571979 magnetization -0.3414389
Broyden mixing:
rms(total) = 0.17004E+01 rms(broyden)= 0.17001E+01
rms(prec ) = 0.26681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.1488 1.0599 1.0599 1.0746 1.0746 0.9534 0.9534 0.7053 0.7053 0.7192
0.7192 0.2962 0.6329 0.6329 0.4701 0.4701 0.5507 0.5507 0.1149 0.4848
0.3174 0.3174 0.3239 0.2885 0.2885 0.2964 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -647.76704442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.30143716
PAW double counting = 932.69547866 -900.66047391
entropy T*S EENTRO = -0.01760897
eigenvalues EBANDS = -229.32155742
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.45043482 eV
energy without entropy = -23.43282585 energy(sigma->0) = -23.44456516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.2965312E+00 (-0.2359506E-01)
number of electron 26.9999987 magnetization 7.9979052
augmentation part -0.1139920 magnetization 1.0436207
Broyden mixing:
rms(total) = 0.12618E+01 rms(broyden)= 0.12594E+01
rms(prec ) = 0.19374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.1405 1.2116 1.2116 1.0265 1.0265 1.0748 1.0748 0.6838 0.6838 0.4616
0.4616 0.2962 0.6384 0.6384 0.4701 0.4701 0.5328 0.5328 0.4930 0.4930
0.4847 0.3174 0.3174 0.1149 0.3234 0.2901 0.2901 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -645.98938241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.92262273
PAW double counting = 920.09923868 -888.05637907
entropy T*S EENTRO = -0.03972465
eigenvalues EBANDS = -230.40961301
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.15390365 eV
energy without entropy = -23.11417900 energy(sigma->0) = -23.14066210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 922
total energy-change (2. order) : 0.7351345E-01 (-0.1902810E-01)
number of electron 26.9999985 magnetization 7.9845347
augmentation part -0.0901509 magnetization 1.2250211
Broyden mixing:
rms(total) = 0.12572E+01 rms(broyden)= 0.12570E+01
rms(prec ) = 0.18813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
1.1325 1.3132 1.3132 1.0127 1.0127 1.0259 1.0259 0.6867 0.6867 0.4462
0.4462 0.2962 0.6243 0.6243 0.6152 0.6152 0.4701 0.4701 0.5455 0.5455
0.1149 0.3174 0.3174 0.4738 0.2901 0.2901 0.3481 0.3230 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -646.75524534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.24903504
PAW double counting = 941.94731138 -909.96475736
entropy T*S EENTRO = -0.02911093
eigenvalues EBANDS = -229.84695709
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.08039021 eV
energy without entropy = -23.05127927 energy(sigma->0) = -23.07068656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4178772E-01 (-0.7409599E-02)
number of electron 26.9999985 magnetization 7.9880324
augmentation part -0.0860320 magnetization 1.2331831
Broyden mixing:
rms(total) = 0.12650E+01 rms(broyden)= 0.12650E+01
rms(prec ) = 0.18831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
1.1327 1.3122 1.3122 1.0130 1.0130 1.0257 1.0257 0.6871 0.6871 0.4479
0.4479 0.2962 0.6259 0.6259 0.6150 0.6150 0.4701 0.4701 0.5457 0.5457
0.1149 0.3174 0.3174 0.4736 0.2901 0.2901 0.3548 0.3231 0.2586 0.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -647.08747570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.40539792
PAW double counting = 950.98118775 -919.02237834
entropy T*S EENTRO = -0.02646903
eigenvalues EBANDS = -229.60819918
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.03860249 eV
energy without entropy = -23.01213346 energy(sigma->0) = -23.02977948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1030
total energy-change (2. order) :-0.2356222E-01 (-0.1001663E-02)
number of electron 26.9999986 magnetization 7.9214178
augmentation part -0.0958092 magnetization 1.0724960
Broyden mixing:
rms(total) = 0.12876E+01 rms(broyden)= 0.12876E+01
rms(prec ) = 0.19270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
1.1168 1.2379 1.2379 0.7836 1.0228 1.0228 0.9221 0.9221 0.9191 0.9191
0.6851 0.6851 0.6672 0.6672 0.4701 0.4701 0.5512 0.5512 0.5494 0.5494
0.4720 0.4720 0.3174 0.3174 0.3234 0.2901 0.2901 0.1149 0.2962 0.3053
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -647.17217659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.42522909
PAW double counting = 950.21133995 -918.24672947
entropy T*S EENTRO = -0.03163624
eigenvalues EBANDS = -229.56752554
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.06216471 eV
energy without entropy = -23.03052847 energy(sigma->0) = -23.05161930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 950
total energy-change (2. order) : 0.1343067E+00 (-0.7485102E-02)
number of electron 26.9999985 magnetization 7.8674824
augmentation part -0.0769149 magnetization 1.1855642
Broyden mixing:
rms(total) = 0.12289E+01 rms(broyden)= 0.12289E+01
rms(prec ) = 0.18330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.1039 0.9220 1.1488 1.1488 1.1360 1.1360 1.0414 1.0414 1.0051 1.0051
0.7038 0.7038 0.7507 0.7507 0.4701 0.4701 0.5830 0.5830 0.5591 0.5591
0.3174 0.3174 0.4700 0.4613 0.4613 0.3234 0.2901 0.2901 0.1149 0.2962
0.2970 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -646.65422481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.38621144
PAW double counting = 943.45512352 -911.46922400
entropy T*S EENTRO = -0.02508072
eigenvalues EBANDS = -229.93999749
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.92785798 eV
energy without entropy = -22.90277726 energy(sigma->0) = -22.91949774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1679645E-01 (-0.1902384E-02)
number of electron 26.9999985 magnetization 7.9634065
augmentation part -0.0775564 magnetization 1.2663879
Broyden mixing:
rms(total) = 0.12133E+01 rms(broyden)= 0.12132E+01
rms(prec ) = 0.18231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
1.4218 1.4218 1.1108 0.8874 0.8874 1.0039 1.0039 0.9995 0.9995 0.9737
0.9737 0.7114 0.7114 0.7883 0.7883 0.4701 0.4701 0.5754 0.5754 0.5735
0.5735 0.3174 0.3174 0.5015 0.5015 0.4802 0.3234 0.2901 0.2901 0.1149
0.2962 0.2947 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -646.25742167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.31881652
PAW double counting = 936.04666276 -904.04067327
entropy T*S EENTRO = -0.02873036
eigenvalues EBANDS = -230.26904959
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.91106153 eV
energy without entropy = -22.88233117 energy(sigma->0) = -22.90148475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3748361E-01 (-0.5400562E-02)
number of electron 26.9999985 magnetization 8.0791465
augmentation part -0.0820861 magnetization 1.3522540
Broyden mixing:
rms(total) = 0.12462E+01 rms(broyden)= 0.12461E+01
rms(prec ) = 0.18556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
1.6024 1.6024 1.0826 1.0765 1.0765 1.0131 1.0131 1.0638 1.0638 0.9781
0.9781 0.7137 0.7137 0.8047 0.8047 0.4701 0.4701 0.5814 0.5814 0.5715
0.5715 0.3174 0.3174 0.5090 0.5090 0.4789 0.4789 0.3234 0.2901 0.2901
0.1149 0.2962 0.2952 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -646.86144993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.40097919
PAW double counting = 943.93035677 -911.94794008
entropy T*S EENTRO = -0.03224525
eigenvalues EBANDS = -229.75757992
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.94854514 eV
energy without entropy = -22.91629989 energy(sigma->0) = -22.93779673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1078
total energy-change (2. order) : 0.4148083E-01 (-0.5530295E-02)
number of electron 26.9999986 magnetization 8.1173032
augmentation part -0.0886116 magnetization 1.2798489
Broyden mixing:
rms(total) = 0.12576E+01 rms(broyden)= 0.12575E+01
rms(prec ) = 0.18723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.6024 1.6024 1.0913 1.0913 1.0716 1.0142 1.0142 1.0756 1.0756 0.9828
0.9828 0.7134 0.7134 0.7951 0.7951 0.4701 0.4701 0.5851 0.5851 0.1149
0.5591 0.5591 0.3174 0.3174 0.4891 0.4891 0.4749 0.4491 0.3234 0.2901
0.2901 0.2962 0.2952 0.2514 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -646.83544415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.31150596
PAW double counting = 943.35564176 -911.37717881
entropy T*S EENTRO = -0.04434361
eigenvalues EBANDS = -229.63657955
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.90706431 eV
energy without entropy = -22.86272071 energy(sigma->0) = -22.89228311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1042
total energy-change (2. order) : 0.2502743E-01 (-0.3947083E-02)
number of electron 26.9999986 magnetization 8.0346901
augmentation part -0.0771946 magnetization 1.2377664
Broyden mixing:
rms(total) = 0.12241E+01 rms(broyden)= 0.12241E+01
rms(prec ) = 0.18109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
1.6278 1.6278 1.5119 1.5119 1.1260 1.1260 0.9880 1.0138 1.0138 1.0066
1.0066 0.8859 0.8859 0.7183 0.7183 0.7707 0.7707 0.4701 0.4701 0.5704
0.5704 0.5979 0.5979 0.3174 0.3174 0.5322 0.5322 0.5359 0.4921 0.3234
0.2901 0.2901 0.1149 0.2962 0.2952 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -646.20751350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.12818174
PAW double counting = 937.76723266 -905.77904199
entropy T*S EENTRO = -0.04083978
eigenvalues EBANDS = -230.06939010
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.88203689 eV
energy without entropy = -22.84119711 energy(sigma->0) = -22.86842363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) : 0.2587940E+00 (-0.3087474E-01)
number of electron 26.9999985 magnetization 7.9970738
augmentation part -0.0755790 magnetization 1.2611499
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11776E+01
rms(prec ) = 0.17838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.6217 1.6217 1.5011 1.5011 1.1204 1.1204 0.9877 1.0139 1.0139 1.0070
1.0070 0.8844 0.8844 0.7183 0.7183 0.7701 0.7701 0.4701 0.4701 0.5701
0.5701 0.5976 0.5976 0.3174 0.3174 0.5324 0.5324 0.5365 0.4921 0.3234
0.2901 0.2901 0.1149 0.2962 0.2952 0.2513 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -644.15039636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.97763636
PAW double counting = 928.85834264 -896.81149468
entropy T*S EENTRO = -0.03854530
eigenvalues EBANDS = -231.77811960
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.62324287 eV
energy without entropy = -22.58469757 energy(sigma->0) = -22.61039444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1712487E-01 (-0.4972584E-02)
number of electron 26.9999985 magnetization 7.9997696
augmentation part -0.0742016 magnetization 1.2731106
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.17804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.6424 1.6424 1.4587 1.4587 1.1481 1.1213 1.1213 0.9960 1.0141 1.0141
1.0014 1.0014 0.8941 0.8941 0.7178 0.7178 0.7727 0.7727 0.4701 0.4701
0.2962 0.2952 0.1149 0.5698 0.5698 0.6009 0.6009 0.3174 0.3174 0.5327
0.5327 0.5247 0.4926 0.3234 0.2901 0.2901 0.3692 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -644.45534422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.07839635
PAW double counting = 927.02505132 -894.97600095
entropy T*S EENTRO = -0.03944507
eigenvalues EBANDS = -231.55810952
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.60611800 eV
energy without entropy = -22.56667293 energy(sigma->0) = -22.59296964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4306739E-01 (-0.4972660E-03)
number of electron 26.9999985 magnetization 8.2185361
augmentation part -0.0742472 magnetization 1.4876454
Broyden mixing:
rms(total) = 0.11753E+01 rms(broyden)= 0.11753E+01
rms(prec ) = 0.17832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
1.9551 1.9551 1.9253 1.9253 1.2606 1.2606 0.9898 1.0122 1.0122 1.0949
1.0949 1.0032 1.0032 0.9172 0.9172 0.7170 0.7170 0.7548 0.7548 0.4701
0.4701 0.5661 0.5661 0.5907 0.5907 0.3174 0.3174 0.5348 0.5348 0.5133
0.5133 0.4883 0.3234 0.2901 0.2901 0.1149 0.2962 0.2952 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -644.41358273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.12568395
PAW double counting = 928.74739613 -896.69732457
entropy T*S EENTRO = -0.03879765
eigenvalues EBANDS = -231.60575982
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.56305061 eV
energy without entropy = -22.52425296 energy(sigma->0) = -22.55011806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1156124E+01 (-0.2863833E+00)
number of electron 26.9999984 magnetization 8.3341465
augmentation part -0.0593679 magnetization 1.2465495
Broyden mixing:
rms(total) = 0.11486E+01 rms(broyden)= 0.11485E+01
rms(prec ) = 0.16931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
2.0080 2.0080 2.0451 2.0451 1.2729 1.2729 0.9901 1.0124 1.0124 1.0838
1.0838 1.0286 1.0286 0.9401 0.9401 0.7171 0.7171 0.7804 0.7804 0.4701
0.4701 0.2962 0.2952 0.1149 0.5676 0.5676 0.5963 0.5963 0.3174 0.3174
0.5274 0.5274 0.5228 0.4889 0.3234 0.2901 0.2901 0.4383 0.4383 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -640.73009510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.94738135
PAW double counting = 923.69589367 -891.60257429
entropy T*S EENTRO = -0.05595219
eigenvalues EBANDS = -233.98091433
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.40692680 eV
energy without entropy = -21.35097462 energy(sigma->0) = -21.38827607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.5776145E+00 (-0.5972950E-01)
number of electron 26.9999984 magnetization 8.1316605
augmentation part 0.0068308 magnetization 1.0910762
Broyden mixing:
rms(total) = 0.10967E+01 rms(broyden)= 0.10964E+01
rms(prec ) = 0.15619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
2.0693 2.0693 1.8516 1.8516 1.2691 1.2691 0.9897 1.0124 1.0124 1.1310
1.1310 0.9037 0.9037 0.9675 0.9675 0.7172 0.7172 0.7499 0.7499 0.2962
0.2952 0.1149 0.4701 0.4701 0.5645 0.5645 0.6115 0.6115 0.3174 0.3174
0.5429 0.5429 0.5226 0.5226 0.4881 0.3234 0.2901 0.2901 0.4170 0.4170
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -638.96110685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.82811374
PAW double counting = 918.30782206 -886.18739017
entropy T*S EENTRO = -0.09386249
eigenvalues EBANDS = -235.04222266
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.82931229 eV
energy without entropy = -20.73544979 energy(sigma->0) = -20.79802479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.2829443E+00 (-0.9524348E-01)
number of electron 26.9999985 magnetization 8.3785333
augmentation part 0.0667382 magnetization 2.5488920
Broyden mixing:
rms(total) = 0.13903E+01 rms(broyden)= 0.13888E+01
rms(prec ) = 0.19889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
2.0548 2.0548 2.0621 2.0621 1.2757 1.2757 0.9904 1.0126 1.0126 1.1005
1.1005 1.0557 1.0557 0.8601 0.8601 0.7173 0.7173 0.8200 0.8200 0.4701
0.4701 0.6256 0.6256 0.5700 0.5700 0.3174 0.3174 0.5738 0.5738 0.5348
0.5348 0.5331 0.5331 0.4830 0.3234 0.2901 0.2901 0.2962 0.2952 0.1149
0.2513 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -639.29177984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.88502403
PAW double counting = 914.91704847 -882.79280590
entropy T*S EENTRO = -0.03628660
eigenvalues EBANDS = -235.11279081
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.11225656 eV
energy without entropy = -21.07596996 energy(sigma->0) = -21.10016102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.5222733E+00 (-0.2366415E+00)
number of electron 26.9999976 magnetization 8.4163127
augmentation part 0.2091045 magnetization 1.2260172
Broyden mixing:
rms(total) = 0.88598E+00 rms(broyden)= 0.87894E+00
rms(prec ) = 0.10768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
2.0424 2.0424 2.0888 2.0888 1.2772 1.2772 0.9903 1.0125 1.0125 1.2048
1.2048 1.0679 1.0679 0.9134 0.9134 0.7172 0.7172 0.8186 0.8186 0.4701
0.4701 0.6376 0.6376 0.5695 0.5695 0.3174 0.3174 0.5579 0.5579 0.5527
0.5527 0.5281 0.5281 0.4855 0.3234 0.2901 0.2901 0.2962 0.2952 0.1149
0.2513 0.1055 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -636.56925840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.72690536
PAW double counting = 907.93587542 -875.78171030
entropy T*S EENTRO = -0.04674880
eigenvalues EBANDS = -237.17438058
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.58998322 eV
energy without entropy = -20.54323443 energy(sigma->0) = -20.57440029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.4844723E-03 (-0.1270131E-01)
number of electron 26.9999977 magnetization 8.4300767
augmentation part 0.2163845 magnetization 1.4651644
Broyden mixing:
rms(total) = 0.94149E+00 rms(broyden)= 0.94114E+00
rms(prec ) = 0.11631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.0422 2.0422 2.0886 2.0886 1.2773 1.2773 0.9903 1.0125 1.0125 1.2054
1.2054 1.0675 1.0675 0.9135 0.9135 0.7172 0.7172 0.8188 0.8188 0.4701
0.4701 0.6377 0.6377 0.5694 0.5694 0.5579 0.5579 0.5527 0.5527 0.5282
0.5282 0.4855 0.3174 0.3174 0.3234 0.2901 0.2901 0.2962 0.2952 0.2513
0.1149 0.1070 0.1070 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -636.43526214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.79408376
PAW double counting = 916.66881555 -884.53179966
entropy T*S EENTRO = -0.04207095
eigenvalues EBANDS = -237.36356832
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.59046770 eV
energy without entropy = -20.54839674 energy(sigma->0) = -20.57644404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 998
total energy-change (2. order) :-0.1667384E-01 (-0.2222472E-02)
number of electron 26.9999977 magnetization 9.3853754
augmentation part 0.2128749 magnetization 2.4073140
Broyden mixing:
rms(total) = 0.93121E+00 rms(broyden)= 0.93117E+00
rms(prec ) = 0.11473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
1.9476 1.9476 1.9161 1.9161 1.0190 1.1580 1.1580 1.2808 1.2808 0.8486
0.8486 1.0337 0.7603 0.7603 0.3184 0.2600 0.2381 0.8107 0.8107 0.1407
0.1047 0.7686 0.7686 0.7172 0.6373 0.6373 0.3996 0.3996 0.4644 0.4644
0.1045 0.2538 0.2538 0.5551 0.5551 0.3846 0.3846 0.5352 0.4653 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -636.48434349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.78756248
PAW double counting = 917.63223946 -885.49738902
entropy T*S EENTRO = -0.04357499
eigenvalues EBANDS = -237.32097006
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.60714153 eV
energy without entropy = -20.56356654 energy(sigma->0) = -20.59261654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.7291342E+01 (-0.2730102E+01)
number of electron 26.9999963 magnetization 9.5129907
augmentation part 0.4365770 magnetization 2.6359154
Broyden mixing:
rms(total) = 0.12837E+01 rms(broyden)= 0.12803E+01
rms(prec ) = 0.16057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
1.9744 1.9744 1.6530 1.6530 1.0185 1.1603 1.1603 1.3233 1.3233 0.7854
0.7854 0.8578 0.8578 1.0429 0.8343 0.8343 0.3163 0.2721 0.2325 0.1408
0.1037 0.7789 0.7789 0.3313 0.3313 0.0922 0.4823 0.4823 0.6164 0.6164
0.2691 0.2691 0.6290 0.4156 0.4156 0.5647 0.5647 0.5509 0.4817 0.1930
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -629.24194410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.36108310
PAW double counting = 902.43040216 -870.10968921
entropy T*S EENTRO = -0.05785198
eigenvalues EBANDS = -241.01713364
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.31579958 eV
energy without entropy = -13.25794760 energy(sigma->0) = -13.29651558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.5773628E+01 (-0.6106867E+00)
number of electron 26.9999963 magnetization 9.6650671
augmentation part 0.4025066 magnetization 1.5432938
Broyden mixing:
rms(total) = 0.10303E+01 rms(broyden)= 0.10286E+01
rms(prec ) = 0.13203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
1.9976 1.9976 1.6485 1.6485 1.0187 1.1378 1.1378 1.3050 1.3050 0.7745
0.7745 0.8438 0.8438 1.0425 0.8297 0.8297 0.3163 0.2720 0.2319 0.7960
0.7960 0.3374 0.3374 0.1358 0.1005 0.4881 0.4881 0.5977 0.5977 0.6111
0.6111 0.5432 0.5432 0.4445 0.4445 0.4859 0.0843 0.2543 0.2543 0.1894
0.2199 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -628.67592620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.25175607
PAW double counting = 862.35995254 -830.04387614
entropy T*S EENTRO = -0.00866141
eigenvalues EBANDS = -244.29200671
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.08942777 eV
energy without entropy = -19.08076636 energy(sigma->0) = -19.08654063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 958
total energy-change (2. order) : 0.2564123E-01 (-0.5099285E-01)
number of electron 26.9999966 magnetization 9.4517231
augmentation part 0.3961972 magnetization 1.2474385
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.13260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
1.9741 1.9741 1.6567 1.6567 1.0187 1.1788 1.1788 1.3053 1.3053 0.8142
0.8142 1.0431 0.8519 0.8519 0.8567 0.8567 0.8403 0.3262 0.2344 0.2344
0.2082 0.3682 0.3682 0.1281 0.1281 0.6711 0.6711 0.4834 0.4834 0.5920
0.5920 0.0923 0.2477 0.2477 0.6193 0.5407 0.5407 0.4939 0.4066 0.4066
0.4125 0.1974 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -629.77506718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.21228003
PAW double counting = 862.27406745 -829.98135242
entropy T*S EENTRO = -0.00182079
eigenvalues EBANDS = -243.11122771
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.06378654 eV
energy without entropy = -19.06196575 energy(sigma->0) = -19.06317961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.1080106E+01 (-0.5492432E-01)
number of electron 26.9999962 magnetization 9.3146303
augmentation part 0.3996874 magnetization 1.1743549
Broyden mixing:
rms(total) = 0.98837E+00 rms(broyden)= 0.98827E+00
rms(prec ) = 0.12914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.9846 1.9846 1.5947 1.5947 1.0175 1.1892 1.1892 1.3208 1.3208 0.7946
0.7946 1.0597 0.8605 0.8605 0.8520 0.8520 0.8767 0.3209 0.2629 0.2629
0.2519 0.3938 0.3938 0.1401 0.0989 0.6483 0.6483 0.4861 0.4861 0.3152
0.3152 0.6240 0.5746 0.5746 0.0967 0.5332 0.5332 0.4440 0.4440 0.4180
0.3709 0.2562 0.2061 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -628.75783089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.78595755
PAW double counting = 855.11488476 -822.80933555
entropy T*S EENTRO = -0.00967704
eigenvalues EBANDS = -244.78722559
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.14389266 eV
energy without entropy = -20.13421562 energy(sigma->0) = -20.14066698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3398447E+00 (-0.1871514E-01)
number of electron 26.9999960 magnetization 8.0596842
augmentation part 0.4004871 magnetization -0.0927541
Broyden mixing:
rms(total) = 0.97408E+00 rms(broyden)= 0.97404E+00
rms(prec ) = 0.12787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
1.7462 1.7462 1.3482 1.1080 1.1080 1.0502 1.0502 1.1288 1.1288 0.5215
0.5215 0.9697 0.9697 0.8756 0.8756 0.9141 0.5295 0.5295 0.7758 0.7758
0.2522 0.1689 0.1689 0.7244 0.0550 0.4913 0.4913 0.2480 0.2480 0.0264
0.0814 0.5221 0.5221 0.5616 0.5388 0.4290 0.4290 0.2005 0.2005 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -629.01911923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.58913266
PAW double counting = 849.47049731 -817.15898928
entropy T*S EENTRO = -0.01031559
eigenvalues EBANDS = -244.67427727
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.48373732 eV
energy without entropy = -20.47342173 energy(sigma->0) = -20.48029879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) : 0.1113744E+01 (-0.7586224E+00)
number of electron 26.9999943 magnetization 8.3812035
augmentation part 0.4089246 magnetization 0.7074183
Broyden mixing:
rms(total) = 0.12095E+01 rms(broyden)= 0.12052E+01
rms(prec ) = 0.14525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
1.3377 1.7369 1.7369 1.1879 1.1879 1.0333 1.0333 0.9956 0.9956 1.1411
1.1411 0.5105 0.5105 0.7807 0.7807 0.9176 0.9176 0.5936 0.5936 0.2509
0.1761 0.1761 0.6914 0.6914 0.0677 0.1280 0.1280 0.5012 0.5012 0.0810
0.2152 0.2152 0.2079 0.2079 0.5358 0.5358 0.5501 0.5501 0.3470 0.4378
0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -624.99839663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.61460262
PAW double counting = 797.34685681 -764.79690776
entropy T*S EENTRO = -0.04242339
eigenvalues EBANDS = -247.81305889
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.36999316 eV
energy without entropy = -19.32756977 energy(sigma->0) = -19.35585203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.2280400E+01 (-0.2892144E+00)
number of electron 26.9999949 magnetization 8.3965390
augmentation part 0.4681061 magnetization 0.4543363
Broyden mixing:
rms(total) = 0.12540E+01 rms(broyden)= 0.12533E+01
rms(prec ) = 0.16521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
1.3620 1.7730 1.7730 1.1601 1.1601 0.9680 0.9680 0.9957 0.9957 1.1099
1.1099 0.5781 0.5781 0.8205 0.8205 0.6631 0.6631 0.9124 0.9124 0.6798
0.6798 0.2520 0.1759 0.1759 0.1644 0.1644 0.5032 0.5032 0.5431 0.5431
0.5465 0.5465 0.0668 0.4379 0.4379 0.0631 0.0631 0.3520 0.1863 0.1863
0.2203 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -228.56720593
-Hartree energ DENC = -625.03773603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.33590803
PAW double counting = 793.07133068 -760.57116280
entropy T*S EENTRO = -0.03129458
eigenvalues EBANDS = -248.73677289
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.65039351 eV
energy without entropy = -21.61909893 energy(sigma->0) = -21.63996198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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