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 2024.08.29 17:54:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.316 0.962 0.624-
2 0.201 0.024 0.176-
3 0.368 0.573 0.512-
4 0.637 0.638 0.362- 9 0.51
5 0.372 0.189 0.464-
6 0.680 0.870 0.291-
7 0.936 0.892 0.425-
8 0.956 0.613 0.575-
9 0.626 0.670 0.325- 4 0.51 12 1.26
10 0.113 0.492 0.102-
11 0.853 0.307 0.442-
12 0.521 0.665 0.318- 9 1.26
13 0.160 0.157 0.378-
14 0.598 0.504 0.837-
15 0.541 0.803 0.772-
16 0.923 0.125 0.014-
17 0.847 0.419 0.866-
18 0.592 0.777 0.596-
19 0.317 0.497 0.691-
20 0.572 0.003 0.933-
21 0.793 0.635 0.841-
22 0.079 0.794 0.491-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.2000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 12.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 1200.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 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
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.315542110 0.961711570 0.623649640
0.200945300 0.024328110 0.175957410
0.368314340 0.573399990 0.512096740
0.637371860 0.637585950 0.362143030
0.371558510 0.189307200 0.464475220
0.680437170 0.870157990 0.291013780
0.935710240 0.892433920 0.425028360
0.956186140 0.612971820 0.574973430
0.625560330 0.669595920 0.324719820
0.113151960 0.491808190 0.101957910
0.852996090 0.306923650 0.441744420
0.520878340 0.665396250 0.318353180
0.160000170 0.156971230 0.378193920
0.598114710 0.503798650 0.836854220
0.540707150 0.803232310 0.772102930
0.923082000 0.125428530 0.013844680
0.847385270 0.418581080 0.865853060
0.591789670 0.777389280 0.596001740
0.316871620 0.497371080 0.690746060
0.571800950 0.002730290 0.932920420
0.793208880 0.635067600 0.840834390
0.079105670 0.794071030 0.491492390
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
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)
0.041666667 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
0.041666667 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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.041667 0.050000 0.000000 1.000000
0.041667 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.041667 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 150000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 120 NGYF= 100 NGZF= 100
support grid NGXF= 120 NGYF= 100 NGZF= 100
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 19.57 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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= -0.329E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 54.55 368.09
Fermi-wavevector in a.u.,A,eV,Ry = 0.592888 1.120396 4.782669 0.351516
Thomas-Fermi vector in A = 1.641876
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 13
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 : 1200.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 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
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04166667 0.05000000 0.00000000 0.125
0.04166667 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04166667 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.31554211 0.96171157 0.62364964
0.20094530 0.02432811 0.17595741
0.36831434 0.57339999 0.51209674
0.63737186 0.63758595 0.36214303
0.37155851 0.18930720 0.46447522
0.68043717 0.87015799 0.29101378
0.93571024 0.89243392 0.42502836
0.95618614 0.61297182 0.57497343
0.62556033 0.66959592 0.32471982
0.11315196 0.49180819 0.10195791
0.85299609 0.30692365 0.44174442
0.52087834 0.66539625 0.31835318
0.16000017 0.15697123 0.37819392
0.59811471 0.50379865 0.83685422
0.54070715 0.80323231 0.77210293
0.92308200 0.12542853 0.01384468
0.84738527 0.41858108 0.86585306
0.59178967 0.77738928 0.59600174
0.31687162 0.49737108 0.69074606
0.57180095 0.00273029 0.93292042
0.79320888 0.63506760 0.84083439
0.07910567 0.79407103 0.49149239
position of ions in cartesian coordinates (Angst):
3.78650532 9.61711570 6.23649640
2.41134360 0.24328110 1.75957410
4.41977208 5.73399990 5.12096740
7.64846232 6.37585950 3.62143030
4.45870212 1.89307200 4.64475220
8.16524604 8.70157990 2.91013780
11.22852288 8.92433920 4.25028360
11.47423368 6.12971820 5.74973430
7.50672396 6.69595920 3.24719820
1.35782352 4.91808190 1.01957910
10.23595308 3.06923650 4.41744420
6.25054008 6.65396250 3.18353180
1.92000204 1.56971230 3.78193920
7.17737652 5.03798650 8.36854220
6.48848580 8.03232310 7.72102930
11.07698400 1.25428530 0.13844680
10.16862324 4.18581080 8.65853060
7.10147604 7.77389280 5.96001740
3.80245944 4.97371080 6.90746060
6.86161140 0.02730290 9.32920420
9.51850656 6.35067600 8.40834390
0.94926804 7.94071030 4.91492390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21811
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21788
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 21788
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 21784
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 21784
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 21712
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 21760
maximum and minimum number of plane-waves per node : 21840 21712
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 19 IYMAX= 16 IZMAX= 16
IXMIN= -20 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 80 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 120912. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1862. kBytes
fftplans : 14303. kBytes
grid : 35296. kBytes
one-center: 67. kBytes
wavefun : 39384. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 33 NGZ = 33
(NGX =120 NGY =100 NGZ =100)
gives a total of 42471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1348 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.167
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) : 0.5153878E+03 (-0.1586559E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1860.35538364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.68633070
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.01726468
eigenvalues EBANDS = -348.80705371
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 515.38775895 eV
energy without entropy = 515.37049427 energy(sigma->0) = 515.38200405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1119
total energy-change (2. order) :-0.3517700E+03 (-0.3424725E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1860.35538364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.68633070
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01212467
eigenvalues EBANDS = -700.54768498
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 163.61773833 eV
energy without entropy = 163.62986300 energy(sigma->0) = 163.62177989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.8228277E+02 (-0.7416251E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1860.35538364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.68633070
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03091301
eigenvalues EBANDS = -782.81166799
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.33496698 eV
energy without entropy = 81.36587999 energy(sigma->0) = 81.34527131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.7249813E+01 (-0.7005409E+01)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1860.35538364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.68633070
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.04483567
eigenvalues EBANDS = -790.04755847
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.08515383 eV
energy without entropy = 74.12998951 energy(sigma->0) = 74.10009906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.2350199E+00 (-0.2323296E+00)
number of electron 56.9999843 magnetization
augmentation part 3.7408339 magnetization
Broyden mixing:
rms(total) = 0.40609E+02 rms(broyden)= 0.40608E+02
rms(prec ) = 0.40730E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1860.35538364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.68633070
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05193665
eigenvalues EBANDS = -790.27547735
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.85013397 eV
energy without entropy = 73.90207063 energy(sigma->0) = 73.86744619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) :-0.4867763E+02 (-0.4258436E+02)
number of electron 56.9999982 magnetization
augmentation part 1.0576922 magnetization
Broyden mixing:
rms(total) = 0.14353E+02 rms(broyden)= 0.14351E+02
rms(prec ) = 0.16185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
1.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -2028.92096463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.31733590
PAW double counting = 66356.29892874 -66351.66675107
entropy T*S EENTRO = -0.05036968
eigenvalues EBANDS = -675.64670961
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.17250583 eV
energy without entropy = 25.22287551 energy(sigma->0) = 25.18929572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1185
total energy-change (2. order) :-0.1459956E+03 (-0.2689792E+03)
number of electron 56.9999870 magnetization
augmentation part 3.8781077 magnetization
Broyden mixing:
rms(total) = 0.63211E+01 rms(broyden)= 0.63173E+01
rms(prec ) = 0.98607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
1.4159 0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1837.99813034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.10556116
PAW double counting = 124423.34187740 -124417.26450651
entropy T*S EENTRO = -0.01649605
eigenvalues EBANDS = -1005.83240347
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.82306164 eV
energy without entropy = -120.80656559 energy(sigma->0) = -120.81756296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) : 0.1290877E+03 (-0.5223364E+02)
number of electron 56.9999831 magnetization
augmentation part 4.0782701 magnetization
Broyden mixing:
rms(total) = 0.47462E+01 rms(broyden)= 0.47455E+01
rms(prec ) = 0.66201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
1.4728 0.5239 0.5239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1856.85792676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.50598567
PAW double counting = 131280.11220660 -131274.75798725
entropy T*S EENTRO = -0.07713529
eigenvalues EBANDS = -858.50156755
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.26461159 eV
energy without entropy = 8.34174689 energy(sigma->0) = 8.29032336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) : 0.4426067E+02 (-0.6138931E+01)
number of electron 56.9999858 magnetization
augmentation part 3.7514551 magnetization
Broyden mixing:
rms(total) = 0.37459E+01 rms(broyden)= 0.37457E+01
rms(prec ) = 0.56159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
1.4926 0.5246 0.5246 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1900.01968127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.28623899
PAW double counting = 135360.34563160 -135355.58726999
entropy T*S EENTRO = 0.05246208
eigenvalues EBANDS = -773.39313323
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.52528436 eV
energy without entropy = 52.47282227 energy(sigma->0) = 52.50779699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1409729E+02 (-0.2574652E+01)
number of electron 56.9999846 magnetization
augmentation part 3.6313223 magnetization
Broyden mixing:
rms(total) = 0.33353E+01 rms(broyden)= 0.33350E+01
rms(prec ) = 0.49449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
1.5327 0.5979 0.5979 0.4026 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1920.08063840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.07897140
PAW double counting = 137408.96360827 -137404.43490377
entropy T*S EENTRO = -0.01646609
eigenvalues EBANDS = -739.72903703
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.62257057 eV
energy without entropy = 66.63903666 energy(sigma->0) = 66.62805927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1639337E+02 (-0.1452774E+01)
number of electron 56.9999850 magnetization
augmentation part 3.4782400 magnetization
Broyden mixing:
rms(total) = 0.26749E+01 rms(broyden)= 0.26748E+01
rms(prec ) = 0.40863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
1.5326 0.6528 0.6528 0.3764 0.3764 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1945.53662338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.06294061
PAW double counting = 140954.52547129 -140950.23005841
entropy T*S EENTRO = -0.05888080
eigenvalues EBANDS = -698.58794477
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.01594073 eV
energy without entropy = 83.07482153 energy(sigma->0) = 83.03556766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) : 0.7047398E+01 (-0.7216187E+00)
number of electron 56.9999864 magnetization
augmentation part 3.3342609 magnetization
Broyden mixing:
rms(total) = 0.24376E+01 rms(broyden)= 0.24374E+01
rms(prec ) = 0.39896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
1.5274 0.6882 0.6882 0.4021 0.4021 0.1428 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1956.81947716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33739278
PAW double counting = 142201.16272915 -142196.86852912
entropy T*S EENTRO = 0.00605609
eigenvalues EBANDS = -680.59586922
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.06333869 eV
energy without entropy = 90.05728260 energy(sigma->0) = 90.06131999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.4827724E+01 (-0.1054555E+00)
number of electron 56.9999864 magnetization
augmentation part 3.2900009 magnetization
Broyden mixing:
rms(total) = 0.21538E+01 rms(broyden)= 0.21538E+01
rms(prec ) = 0.35327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
1.5189 0.6948 0.6948 0.4116 0.4116 0.1806 0.1806 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1961.87553830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.48487847
PAW double counting = 142375.22626935 -142370.92798828
entropy T*S EENTRO = -0.07349950
eigenvalues EBANDS = -670.78409531
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.89106261 eV
energy without entropy = 94.96456211 energy(sigma->0) = 94.91556245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.7936289E+00 (-0.7484709E-01)
number of electron 56.9999863 magnetization
augmentation part 3.2871748 magnetization
Broyden mixing:
rms(total) = 0.21682E+01 rms(broyden)= 0.21682E+01
rms(prec ) = 0.35508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
1.5153 0.7137 0.7137 0.4164 0.4164 0.2158 0.2158 0.1363 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1962.38418661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33382807
PAW double counting = 141755.95184173 -141751.59098320
entropy T*S EENTRO = -0.07696089
eigenvalues EBANDS = -669.38988374
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.68469154 eV
energy without entropy = 95.76165243 energy(sigma->0) = 95.71034517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.1189334E+01 (-0.6161251E-02)
number of electron 56.9999864 magnetization
augmentation part 3.3021929 magnetization
Broyden mixing:
rms(total) = 0.22186E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.36406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5654
1.5260 0.8814 0.8814 0.5857 0.5857 0.4080 0.3115 0.1896 0.1422 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1961.29695544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.32747075
PAW double counting = 141842.11240941 -141837.76767152
entropy T*S EENTRO = -0.07085966
eigenvalues EBANDS = -671.65007241
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.49535731 eV
energy without entropy = 94.56621697 energy(sigma->0) = 94.51897720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.2372203E+01 (-0.2017285E-01)
number of electron 56.9999864 magnetization
augmentation part 3.2955145 magnetization
Broyden mixing:
rms(total) = 0.21383E+01 rms(broyden)= 0.21383E+01
rms(prec ) = 0.35054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6108
1.5415 1.1937 1.1937 0.6552 0.6552 0.4085 0.4085 0.1903 0.1903 0.1407
0.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1963.01659467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.27897048
PAW double counting = 142041.58971768 -142037.21519711
entropy T*S EENTRO = -0.05178886
eigenvalues EBANDS = -667.55858373
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.86755997 eV
energy without entropy = 96.91934883 energy(sigma->0) = 96.88482292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.4484578E+01 (-0.1084604E+00)
number of electron 56.9999874 magnetization
augmentation part 3.2368130 magnetization
Broyden mixing:
rms(total) = 0.18995E+01 rms(broyden)= 0.18994E+01
rms(prec ) = 0.30699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
1.5449 1.3087 1.3087 0.6769 0.6769 0.4464 0.4464 0.2032 0.2032 0.1457
0.1457 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1967.57845427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.10265041
PAW double counting = 142650.15945628 -142645.67857192
entropy T*S EENTRO = -0.06181355
eigenvalues EBANDS = -658.43216468
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.35213845 eV
energy without entropy = 101.41395200 energy(sigma->0) = 101.37274297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1455649E+01 (-0.2288866E-01)
number of electron 56.9999872 magnetization
augmentation part 3.1550262 magnetization
Broyden mixing:
rms(total) = 0.17876E+01 rms(broyden)= 0.17876E+01
rms(prec ) = 0.29126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5647
1.5435 1.3240 1.3240 0.6775 0.6775 0.4452 0.4452 0.2018 0.2018 0.1450
0.1450 0.1056 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1971.27603990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.07640791
PAW double counting = 142981.12302689 -142976.60219439
entropy T*S EENTRO = -0.08628011
eigenvalues EBANDS = -653.26816925
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.80778734 eV
energy without entropy = 102.89406744 energy(sigma->0) = 102.83654737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.2579299E+00 (-0.6407158E-02)
number of electron 56.9999873 magnetization
augmentation part 3.1471219 magnetization
Broyden mixing:
rms(total) = 0.17711E+01 rms(broyden)= 0.17711E+01
rms(prec ) = 0.28897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
1.5431 1.5431 1.5532 0.6961 0.6961 0.4476 0.4476 0.3966 0.3442 0.1970
0.1970 0.1402 0.1402 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1971.97386973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.06369879
PAW double counting = 143000.28432372 -142995.75621206
entropy T*S EENTRO = -0.07802176
eigenvalues EBANDS = -652.31523787
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.06571726 eV
energy without entropy = 103.14373903 energy(sigma->0) = 103.09172452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.2919108E+01 (-0.1798204E+00)
number of electron 56.9999880 magnetization
augmentation part 3.0420936 magnetization
Broyden mixing:
rms(total) = 0.13383E+01 rms(broyden)= 0.13379E+01
rms(prec ) = 0.21233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5957
1.5515 1.5515 1.5681 0.7234 0.7234 0.4242 0.4621 0.4621 0.4170 0.2166
0.2166 0.1707 0.1707 0.1388 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1976.68121355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.00925041
PAW double counting = 143936.53161766 -143931.94719992
entropy T*S EENTRO = -0.05695048
eigenvalues EBANDS = -644.71171460
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.98482570 eV
energy without entropy = 106.04177619 energy(sigma->0) = 106.00380920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) : 0.3678690E+00 (-0.4180410E-01)
number of electron 56.9999886 magnetization
augmentation part 3.0259072 magnetization
Broyden mixing:
rms(total) = 0.12702E+01 rms(broyden)= 0.12700E+01
rms(prec ) = 0.20011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
1.5466 1.5466 1.5689 0.7250 0.7250 0.5548 0.4714 0.4714 0.4236 0.2167
0.2167 0.1692 0.1692 0.1388 0.1388 0.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1977.52539747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.05013764
PAW double counting = 144162.17279518 -144157.59214726
entropy T*S EENTRO = -0.02274780
eigenvalues EBANDS = -643.57098174
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.35269473 eV
energy without entropy = 106.37544253 energy(sigma->0) = 106.36027733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.2575990E-01 (-0.1726980E-02)
number of electron 56.9999886 magnetization
augmentation part 3.0247301 magnetization
Broyden mixing:
rms(total) = 0.12694E+01 rms(broyden)= 0.12694E+01
rms(prec ) = 0.20013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
1.5480 1.5480 1.5682 0.7249 0.7249 0.5366 0.4707 0.4707 0.4232 0.2168
0.2168 0.1691 0.1691 0.1388 0.1388 0.0059 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1977.52529427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.06814723
PAW double counting = 144162.51307000 -144157.93231841
entropy T*S EENTRO = -0.02190484
eigenvalues EBANDS = -643.56428126
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.37845462 eV
energy without entropy = 106.40035947 energy(sigma->0) = 106.38575624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) :-0.4967403E-02 (-0.2489852E-03)
number of electron 56.9999886 magnetization
augmentation part 3.0252698 magnetization
Broyden mixing:
rms(total) = 0.12669E+01 rms(broyden)= 0.12669E+01
rms(prec ) = 0.19974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5135
1.5491 1.5491 1.5683 0.7250 0.7250 0.5400 0.4744 0.4744 0.4267 0.2165
0.2165 0.1687 0.1687 0.1389 0.1389 0.0842 0.0583 0.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1977.39940031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.06337896
PAW double counting = 144115.03859049 -144110.45524446
entropy T*S EENTRO = -0.02623688
eigenvalues EBANDS = -643.68863676
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.37348722 eV
energy without entropy = 106.39972411 energy(sigma->0) = 106.38223285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.7436281E-01 (-0.1226355E-02)
number of electron 56.9999887 magnetization
augmentation part 3.0251909 magnetization
Broyden mixing:
rms(total) = 0.12693E+01 rms(broyden)= 0.12693E+01
rms(prec ) = 0.19990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4965
1.5670 1.5497 1.5497 0.7246 0.7246 0.4728 0.4728 0.4263 0.3491 0.3491
0.2160 0.2160 0.1706 0.1706 0.1388 0.1388 0.0885 0.0885 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1977.55650794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.06168439
PAW double counting = 144060.68688411 -144056.10129737
entropy T*S EENTRO = -0.01116678
eigenvalues EBANDS = -643.47278254
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.44785003 eV
energy without entropy = 106.45901681 energy(sigma->0) = 106.45157229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.1222258E-01 (-0.9188661E-04)
number of electron 56.9999887 magnetization
augmentation part 3.0252037 magnetization
Broyden mixing:
rms(total) = 0.12687E+01 rms(broyden)= 0.12687E+01
rms(prec ) = 0.19977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
1.7080 1.7080 1.5594 0.9823 0.9823 0.7435 0.7435 0.4987 0.4987 0.3264
0.3264 0.3325 0.1995 0.1995 0.1606 0.1606 0.1383 0.1383 0.1408 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1977.59829459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.06868848
PAW double counting = 144089.27466330 -144084.69050568
entropy T*S EENTRO = -0.00822194
eigenvalues EBANDS = -643.42729315
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.46007261 eV
energy without entropy = 106.46829455 energy(sigma->0) = 106.46281325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1119
total energy-change (2. order) :-0.8024974E-01 (-0.1895700E+00)
number of electron 56.9999905 magnetization
augmentation part 2.2793108 magnetization
Broyden mixing:
rms(total) = 0.24630E+01 rms(broyden)= 0.24598E+01
rms(prec ) = 0.36950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
1.9588 1.9588 1.5672 0.8971 0.8971 0.7419 0.7419 0.4804 0.4804 0.4195
0.4195 0.2952 0.1968 0.1968 0.1585 0.1585 0.1381 0.1381 0.1411 0.0249
0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1981.50793651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.84165148
PAW double counting = 142569.98175927 -142565.27875262
entropy T*S EENTRO = -0.03493172
eigenvalues EBANDS = -639.46300321
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.37982287 eV
energy without entropy = 106.41475460 energy(sigma->0) = 106.39146678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) : 0.3579458E+00 (-0.3599314E-01)
number of electron 56.9999908 magnetization
augmentation part 2.2387474 magnetization
Broyden mixing:
rms(total) = 0.24487E+01 rms(broyden)= 0.24484E+01
rms(prec ) = 0.37326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5589
1.9641 1.9641 1.5728 0.9423 0.9423 0.7576 0.7576 0.5395 0.5395 0.3640
0.3236 0.3236 0.2056 0.2056 0.1575 0.1575 0.1385 0.1385 0.1373 0.0717
0.0717 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1982.30608027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.80955259
PAW double counting = 142279.98068100 -142275.24576522
entropy T*S EENTRO = 0.01011421
eigenvalues EBANDS = -638.35176977
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.73776872 eV
energy without entropy = 106.72765451 energy(sigma->0) = 106.73439731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1101
total energy-change (2. order) :-0.2265001E+01 (-0.1200017E+00)
number of electron 56.9999939 magnetization
augmentation part 1.8508850 magnetization
Broyden mixing:
rms(total) = 0.28656E+01 rms(broyden)= 0.28649E+01
rms(prec ) = 0.44297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
1.9837 1.9837 1.5713 0.9362 0.9362 0.7603 0.7603 0.5405 0.5405 0.3630
0.3255 0.3255 0.2056 0.2056 0.1573 0.1573 0.1385 0.1385 0.1370 0.0127
0.0725 0.0725 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.51736291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.80154571
PAW double counting = 142168.97393519 -142164.17028224
entropy T*S EENTRO = -0.07346406
eigenvalues EBANDS = -636.38263990
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.47276796 eV
energy without entropy = 104.54623203 energy(sigma->0) = 104.49725598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.2949879E+00 (-0.3099151E-01)
number of electron 56.9999949 magnetization
augmentation part 1.6934518 magnetization
Broyden mixing:
rms(total) = 0.29880E+01 rms(broyden)= 0.29878E+01
rms(prec ) = 0.46036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5185
1.9681 1.9681 1.5760 0.9449 0.9449 0.7540 0.7540 0.5350 0.5350 0.3683
0.3259 0.3259 0.2059 0.2059 0.1574 0.1574 0.1385 0.1385 0.1370 0.0747
0.0804 0.0804 0.0203 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1987.36387212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.82818048
PAW double counting = 141986.48949445 -141981.67945675
entropy T*S EENTRO = -0.10018621
eigenvalues EBANDS = -635.83741600
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.17778003 eV
energy without entropy = 104.27796624 energy(sigma->0) = 104.21117543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) : 0.1165513E+00 (-0.1770624E-02)
number of electron 56.9999949 magnetization
augmentation part 1.6799584 magnetization
Broyden mixing:
rms(total) = 0.29773E+01 rms(broyden)= 0.29773E+01
rms(prec ) = 0.45794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
1.9689 1.9689 1.5728 0.9144 0.9144 0.7457 0.7457 0.5726 0.5726 0.3478
0.3478 0.3540 0.2431 0.2058 0.2058 0.1569 0.1569 0.1386 0.1386 0.1357
0.1259 0.1259 0.0203 0.0699 0.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1987.52108382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.84884569
PAW double counting = 141983.45505753 -141978.64430654
entropy T*S EENTRO = -0.10700363
eigenvalues EBANDS = -635.57821408
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.29433133 eV
energy without entropy = 104.40133496 energy(sigma->0) = 104.32999921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1119
total energy-change (2. order) :-0.7720143E+00 (-0.4429153E-01)
number of electron 56.9999957 magnetization
augmentation part 1.6663143 magnetization
Broyden mixing:
rms(total) = 0.32045E+01 rms(broyden)= 0.32043E+01
rms(prec ) = 0.49240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4951
1.9732 1.9732 1.5727 0.9260 0.9260 0.7467 0.7467 0.5735 0.5735 0.3405
0.3405 0.3512 0.1411 0.1411 0.2051 0.2051 0.1578 0.1578 0.1388 0.1388
0.1347 0.1242 0.1242 0.0203 0.0698 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.89492311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.76075968
PAW double counting = 141786.59989918 -141781.74278780
entropy T*S EENTRO = -0.06512353
eigenvalues EBANDS = -636.97654361
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.52231700 eV
energy without entropy = 103.58744053 energy(sigma->0) = 103.54402485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.4298925E+00 (-0.3470602E-02)
number of electron 56.9999954 magnetization
augmentation part 1.7024841 magnetization
Broyden mixing:
rms(total) = 0.31442E+01 rms(broyden)= 0.31442E+01
rms(prec ) = 0.48252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4806
1.9727 1.9727 1.5733 0.9281 0.9281 0.7465 0.7465 0.5740 0.5740 0.3404
0.3404 0.3524 0.1722 0.1722 0.2053 0.2053 0.1577 0.1577 0.1387 0.1387
0.1349 0.1277 0.1277 0.0203 0.0282 0.0701 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.49028797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.77952235
PAW double counting = 141779.35208773 -141774.49876435
entropy T*S EENTRO = -0.06040127
eigenvalues EBANDS = -636.97098318
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.95220950 eV
energy without entropy = 104.01261076 energy(sigma->0) = 103.97234325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.1228622E+00 (-0.7722545E-03)
number of electron 56.9999952 magnetization
augmentation part 1.7226944 magnetization
Broyden mixing:
rms(total) = 0.31127E+01 rms(broyden)= 0.31127E+01
rms(prec ) = 0.47748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4806
1.9774 1.9774 1.5717 0.9225 0.9225 0.7484 0.7484 0.5763 0.5763 0.3612
0.3372 0.3372 0.3486 0.1998 0.1998 0.2051 0.2051 0.1387 0.1387 0.1582
0.1582 0.1388 0.1388 0.1344 0.0203 0.0731 0.0731 0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.41375949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.79084420
PAW double counting = 141797.50507444 -141792.65648693
entropy T*S EENTRO = -0.05626889
eigenvalues EBANDS = -636.93536776
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.07507175 eV
energy without entropy = 104.13134064 energy(sigma->0) = 104.09382805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.1861334E-01 (-0.2356143E-04)
number of electron 56.9999952 magnetization
augmentation part 1.7220330 magnetization
Broyden mixing:
rms(total) = 0.31146E+01 rms(broyden)= 0.31146E+01
rms(prec ) = 0.47779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4803
1.9692 1.9692 1.5711 0.9249 0.9249 0.7469 0.7469 0.5766 0.5766 0.3774
0.3774 0.3322 0.3322 0.3443 0.2351 0.2351 0.2047 0.2047 0.1645 0.1645
0.1460 0.1460 0.1387 0.1387 0.1306 0.0203 0.0827 0.0737 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.43171523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.78975341
PAW double counting = 141797.22586230 -141792.37733143
entropy T*S EENTRO = -0.05629094
eigenvalues EBANDS = -636.93485589
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.05645841 eV
energy without entropy = 104.11274935 energy(sigma->0) = 104.07522206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.9885495E-01 (-0.2726485E-03)
number of electron 56.9999953 magnetization
augmentation part 1.7100168 magnetization
Broyden mixing:
rms(total) = 0.31351E+01 rms(broyden)= 0.31351E+01
rms(prec ) = 0.48095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
1.9725 1.9725 1.5636 0.8823 0.8823 0.7437 0.7437 0.6459 0.6459 0.5725
0.5725 0.3829 0.3829 0.3931 0.2988 0.2988 0.2286 0.2286 0.2105 0.2105
0.1551 0.1551 0.1381 0.1381 0.1382 0.1146 0.0203 0.0874 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.65078089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.80463908
PAW double counting = 141832.04272134 -141827.19940165
entropy T*S EENTRO = -0.05449206
eigenvalues EBANDS = -636.82611853
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.95760346 eV
energy without entropy = 104.01209552 energy(sigma->0) = 103.97576748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2721193E+00 (-0.5000758E-02)
number of electron 56.9999950 magnetization
augmentation part 1.7455818 magnetization
Broyden mixing:
rms(total) = 0.30899E+01 rms(broyden)= 0.30899E+01
rms(prec ) = 0.47366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
2.0240 2.0240 1.5343 1.2706 1.2706 0.9160 0.9160 0.7519 0.7519 0.4840
0.4840 0.5653 0.5653 0.4813 0.4813 0.2744 0.2744 0.2609 0.2609 0.2097
0.2097 0.1547 0.1547 0.1380 0.1380 0.1390 0.1162 0.0203 0.0870 0.0738
0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1986.15003569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.78033330
PAW double counting = 141654.79406562 -141649.92947954
entropy T*S EENTRO = -0.04158309
eigenvalues EBANDS = -637.06461399
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.22972279 eV
energy without entropy = 104.27130589 energy(sigma->0) = 104.24358382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) : 0.3664684E+00 (-0.5263209E-01)
number of electron 56.9999961 magnetization
augmentation part 1.6131986 magnetization
Broyden mixing:
rms(total) = 0.32422E+01 rms(broyden)= 0.32420E+01
rms(prec ) = 0.49920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5627
1.8488 1.8488 1.5289 1.5289 1.5325 1.0487 1.0487 0.7371 0.7371 0.4893
0.4893 0.6052 0.6052 0.4967 0.4414 0.4414 0.2771 0.2771 0.2536 0.2536
0.2103 0.2103 0.1547 0.1547 0.1380 0.1380 0.1390 0.1160 0.0203 0.0870
0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1985.16841901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.49690624
PAW double counting = 141180.28277589 -141175.23493507
entropy T*S EENTRO = -0.08998899
eigenvalues EBANDS = -637.53118400
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.59619124 eV
energy without entropy = 104.68618023 energy(sigma->0) = 104.62618757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1833308E+01 (-0.4115191E+00)
number of electron 56.9999978 magnetization
augmentation part 0.9503341 magnetization
Broyden mixing:
rms(total) = 0.39968E+01 rms(broyden)= 0.39949E+01
rms(prec ) = 0.62101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
1.6782 1.6782 1.5659 1.5659 1.5495 1.0465 1.0465 0.7393 0.7393 0.6401
0.6401 0.4893 0.4893 0.4975 0.4246 0.4246 0.2779 0.2779 0.2525 0.2525
0.2103 0.2103 0.1547 0.1547 0.1380 0.1380 0.1390 0.0203 0.1166 0.1166
0.0738 0.0738 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1985.38634088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.12530034
PAW double counting = 140748.43406903 -140743.11850648
entropy T*S EENTRO = -0.04619163
eigenvalues EBANDS = -639.08648337
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.76288319 eV
energy without entropy = 102.80907482 energy(sigma->0) = 102.77828040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) : 0.2770359E+00 (-0.7813720E-02)
number of electron 56.9999978 magnetization
augmentation part 0.9847751 magnetization
Broyden mixing:
rms(total) = 0.39357E+01 rms(broyden)= 0.39356E+01
rms(prec ) = 0.61258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
1.6850 1.6850 1.5595 1.4089 1.4089 1.0580 1.0580 0.7732 0.7732 0.6481
0.6481 0.4967 0.4967 0.4969 0.4267 0.4267 0.3526 0.3526 0.2733 0.2733
0.2543 0.2543 0.2102 0.2102 0.1547 0.1547 0.1380 0.1380 0.1390 0.1161
0.0203 0.0870 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1985.05388077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.18196668
PAW double counting = 141103.65493364 -141098.33977641
entropy T*S EENTRO = -0.05642414
eigenvalues EBANDS = -639.18793613
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.03991906 eV
energy without entropy = 103.09634320 energy(sigma->0) = 103.05872711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.3243112E+01 (-0.1125361E+00)
number of electron 56.9999956 magnetization
augmentation part 1.3613855 magnetization
Broyden mixing:
rms(total) = 0.29946E+01 rms(broyden)= 0.29940E+01
rms(prec ) = 0.46453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
1.7146 1.7146 1.5567 1.3821 1.3821 0.9968 0.9968 0.7999 0.7999 0.6632
0.6632 0.5062 0.5062 0.4576 0.4576 0.4891 0.3456 0.3456 0.2757 0.2757
0.2530 0.2530 0.2103 0.2103 0.1933 0.1547 0.1547 0.1380 0.1380 0.1390
0.1161 0.0203 0.0870 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1983.52185751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.24658352
PAW double counting = 142046.52721468 -142041.22731440
entropy T*S EENTRO = -0.18931220
eigenvalues EBANDS = -637.39331948
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.28303080 eV
energy without entropy = 106.47234300 energy(sigma->0) = 106.34613486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.5096058E+00 (-0.2928698E-01)
number of electron 56.9999949 magnetization
augmentation part 1.5058776 magnetization
Broyden mixing:
rms(total) = 0.26190E+01 rms(broyden)= 0.26188E+01
rms(prec ) = 0.40480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
1.6857 1.6857 1.5608 1.3720 1.3720 1.0165 1.0165 0.7981 0.7981 0.6594
0.6594 0.5167 0.5167 0.4489 0.4489 0.4949 0.3541 0.3541 0.2751 0.2751
0.2882 0.2882 0.2544 0.2544 0.2102 0.2102 0.1547 0.1547 0.1380 0.1380
0.1390 0.1161 0.0203 0.0738 0.0738 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1983.28661081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.18309128
PAW double counting = 142503.07238691 -142497.78132794
entropy T*S EENTRO = -0.23697053
eigenvalues EBANDS = -636.99896849
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.79263661 eV
energy without entropy = 107.02960714 energy(sigma->0) = 106.87162679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.5201912E+00 (-0.3800995E-01)
number of electron 56.9999958 magnetization
augmentation part 1.2402246 magnetization
Broyden mixing:
rms(total) = 0.31198E+01 rms(broyden)= 0.31195E+01
rms(prec ) = 0.48102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
1.6775 1.6775 1.5661 1.3995 1.3995 1.0242 1.0242 0.7933 0.7933 0.6627
0.6627 0.5084 0.5084 0.4350 0.4350 0.4945 0.3972 0.3972 0.2474 0.2759
0.2759 0.3016 0.3016 0.2545 0.2545 0.2102 0.2102 0.1547 0.1547 0.1380
0.1380 0.1390 0.1161 0.0203 0.0870 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1983.48610136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.11498054
PAW double counting = 142177.22289886 -142171.93154501
entropy T*S EENTRO = -0.17558150
eigenvalues EBANDS = -637.31324235
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.27244537 eV
energy without entropy = 106.44802687 energy(sigma->0) = 106.33097253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) : 0.9164585E-01 (-0.5061287E-03)
number of electron 56.9999958 magnetization
augmentation part 1.2490583 magnetization
Broyden mixing:
rms(total) = 0.30995E+01 rms(broyden)= 0.30995E+01
rms(prec ) = 0.47775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5184
1.6645 1.6645 1.5667 1.3631 1.3631 1.0455 1.0455 0.7859 0.7859 0.6758
0.6758 0.4647 0.4647 0.4744 0.4744 0.4989 0.4412 0.4412 0.3050 0.3050
0.2762 0.2762 0.3076 0.3076 0.2543 0.2543 0.2102 0.2102 0.1547 0.1547
0.1380 0.1380 0.1390 0.1161 0.0203 0.0870 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1983.45827168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.14784199
PAW double counting = 142185.12824336 -142179.83815606
entropy T*S EENTRO = -0.17871456
eigenvalues EBANDS = -637.27788802
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.36409121 eV
energy without entropy = 106.54280577 energy(sigma->0) = 106.42366273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.7762710E+00 (-0.1077240E+00)
number of electron 56.9999951 magnetization
augmentation part 1.4565181 magnetization
Broyden mixing:
rms(total) = 0.27424E+01 rms(broyden)= 0.27416E+01
rms(prec ) = 0.41996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
1.8531 1.8531 1.6015 1.1515 1.1515 1.1002 1.1002 0.7829 0.7829 0.6497
0.6497 0.7149 0.7149 0.4918 0.4918 0.5058 0.5058 0.4776 0.3111 0.3111
0.3280 0.3280 0.2754 0.2754 0.2544 0.2544 0.2102 0.2102 0.2341 0.1547
0.1547 0.1380 0.1380 0.1390 0.1161 0.0203 0.0870 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1982.87182499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.17554991
PAW double counting = 142368.25427487 -142362.99130059
entropy T*S EENTRO = -0.19624235
eigenvalues EBANDS = -637.07113085
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.14036218 eV
energy without entropy = 107.33660453 energy(sigma->0) = 107.20577630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) : 0.1397949E+01 (-0.5070818E+00)
number of electron 56.9999904 magnetization
augmentation part 2.3933625 magnetization
Broyden mixing:
rms(total) = 0.11205E+01 rms(broyden)= 0.11151E+01
rms(prec ) = 0.16146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
2.0131 2.0131 1.5541 1.0935 1.0935 1.1501 1.1501 0.7707 0.7707 0.8472
0.8472 0.6900 0.6900 0.4957 0.4957 0.5401 0.5401 0.4749 0.3896 0.3896
0.2804 0.2804 0.2756 0.2756 0.2748 0.2748 0.2536 0.2536 0.2102 0.2102
0.1547 0.1547 0.1380 0.1380 0.1390 0.1161 0.0203 0.0870 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1979.85518065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.08537564
PAW double counting = 143268.96050400 -143263.70695144
entropy T*S EENTRO = -0.12072029
eigenvalues EBANDS = -638.66575254
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.53831090 eV
energy without entropy = 108.65903119 energy(sigma->0) = 108.57855099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.4602207E-01 (-0.7207818E-01)
number of electron 56.9999890 magnetization
augmentation part 2.7532824 magnetization
Broyden mixing:
rms(total) = 0.10776E+01 rms(broyden)= 0.10760E+01
rms(prec ) = 0.14845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
1.9947 1.9947 1.5428 1.3592 1.3592 1.1517 1.1517 0.8229 0.8229 0.7923
0.7923 0.6344 0.6344 0.5448 0.5448 0.4947 0.4947 0.4525 0.4525 0.4322
0.4322 0.2900 0.2900 0.2757 0.2757 0.2984 0.2759 0.2541 0.2541 0.2102
0.2102 0.1547 0.1547 0.1380 0.1380 0.1390 0.1161 0.0203 0.0870 0.0738
0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1977.72317957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.94328641
PAW double counting = 142825.11387914 -142819.84344265
entropy T*S EENTRO = -0.03097082
eigenvalues EBANDS = -640.80831986
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.49228883 eV
energy without entropy = 108.52325965 energy(sigma->0) = 108.50261243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.4346053E+00 (-0.5734008E-01)
number of electron 56.9999897 magnetization
augmentation part 2.4556777 magnetization
Broyden mixing:
rms(total) = 0.14961E+01 rms(broyden)= 0.14948E+01
rms(prec ) = 0.20596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
2.0212 2.0212 1.6019 1.3230 1.3230 1.1251 1.1251 0.8005 0.8005 0.7907
0.7907 0.4942 0.4942 0.5419 0.5419 0.6140 0.6140 0.4574 0.4574 0.4432
0.4432 0.1976 0.2931 0.2931 0.2757 0.2757 0.2875 0.2875 0.2540 0.2540
0.2102 0.2102 0.1547 0.1547 0.1380 0.1380 0.1390 0.0203 0.1161 0.0738
0.0738 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = -45.21489088
-Hartree energ DENC = -1975.89727125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.70956050
PAW double counting = 141410.48208297 -141405.10049670
entropy T*S EENTRO = -0.15665198
eigenvalues EBANDS = -642.82057623
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.05768350 eV
energy without entropy = 108.21433548 energy(sigma->0) = 108.10990082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------