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 2026.02.02 15:36:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
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 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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
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 = 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
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 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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 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 0.662 0.072 0.682- 9 1.01
2 0.728 0.860 0.112-
3 0.143 0.566 0.011-
4 0.500 0.833 0.470- 20 0.97 5 1.36
5 0.568 0.722 0.445- 4 1.36
6 0.024 0.608 0.500- 22 1.11
7 0.875 0.228 0.229- 19 1.16
8 0.814 0.329 0.364-
9 0.734 0.132 0.662- 1 1.01
10 0.252 0.956 0.520- 18 0.76
11 0.317 0.108 0.714-
12 0.693 0.334 0.455-
13 0.115 0.170 0.515-
14 0.948 0.390 0.194-
15 0.704 0.836 0.827-
16 0.673 0.096 0.284- 23 1.02
17 0.619 0.501 0.900-
18 0.258 0.012 0.468- 10 0.76
19 0.922 0.306 0.298- 7 1.16
20 0.425 0.828 0.520- 4 0.97
21 0.879 0.309 0.686-
22 0.060 0.710 0.482- 6 1.11
23 0.583 0.121 0.286- 16 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of 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 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 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 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
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.662271730 0.071790480 0.682275970
0.727725430 0.859680040 0.111606340
0.143360430 0.565792200 0.011028500
0.499529560 0.832774160 0.469909270
0.567998570 0.722134510 0.444748250
0.024144370 0.607983600 0.500239100
0.875143880 0.227746260 0.228667960
0.814414710 0.328720920 0.363714770
0.733834220 0.132060180 0.662416280
0.251874330 0.956320570 0.519677060
0.317027640 0.108338140 0.714231980
0.693372220 0.333511220 0.455272800
0.114889060 0.170210370 0.515161510
0.948313140 0.389638980 0.193846940
0.703554500 0.836078730 0.826977570
0.672814980 0.095657750 0.283733250
0.619166330 0.501004690 0.900265430
0.257638970 0.012056130 0.467976940
0.922438990 0.305594960 0.297941220
0.424636540 0.828434250 0.520013490
0.878538660 0.309442790 0.686480010
0.059942000 0.710410960 0.481651380
0.582549170 0.120942540 0.286454000
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
23 23
----------------------------------------------------------------------------------------
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)
0.045454545 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
0.045454545 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
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 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. 17.94 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
ROPT = -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= -0.277E-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 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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 15
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 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
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 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)
0.66227173 0.07179048 0.68227597
0.72772543 0.85968004 0.11160634
0.14336043 0.56579220 0.01102850
0.49952956 0.83277416 0.46990927
0.56799857 0.72213451 0.44474825
0.02414437 0.60798360 0.50023910
0.87514388 0.22774626 0.22866796
0.81441471 0.32872092 0.36371477
0.73383422 0.13206018 0.66241628
0.25187433 0.95632057 0.51967706
0.31702764 0.10833814 0.71423198
0.69337222 0.33351122 0.45527280
0.11488906 0.17021037 0.51516151
0.94831314 0.38963898 0.19384694
0.70355450 0.83607873 0.82697757
0.67281498 0.09565775 0.28373325
0.61916633 0.50100469 0.90026543
0.25763897 0.01205613 0.46797694
0.92243899 0.30559496 0.29794122
0.42463654 0.82843425 0.52001349
0.87853866 0.30944279 0.68648001
0.05994200 0.71041096 0.48165138
0.58254917 0.12094254 0.28645400
position of ions in cartesian coordinates (Angst):
7.28498903 0.71790480 6.82275970
8.00497973 8.59680040 1.11606340
1.57696473 5.65792200 0.11028500
5.49482516 8.32774160 4.69909270
6.24798427 7.22134510 4.44748250
0.26558807 6.07983600 5.00239100
9.62658268 2.27746260 2.28667960
8.95856181 3.28720920 3.63714770
8.07217642 1.32060180 6.62416280
2.77061763 9.56320570 5.19677060
3.48730404 1.08338140 7.14231980
7.62709442 3.33511220 4.55272800
1.26377966 1.70210370 5.15161510
10.43144454 3.89638980 1.93846940
7.73909950 8.36078730 8.26977570
7.40096478 0.95657750 2.83733250
6.81082963 5.01004690 9.00265430
2.83402867 0.12056130 4.67976940
10.14682889 3.05594960 2.97941220
4.67100194 8.28434250 5.20013490
9.66392526 3.09442790 6.86480010
0.65936200 7.10410960 4.81651380
6.40804087 1.20942540 2.86454000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 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 72 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 133280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2253. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2230
Maximum index for augmentation-charges 1014 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2255515E+03 (-0.1286287E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1090.12697976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.33543942
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00268847
eigenvalues EBANDS = -249.05811978
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.55150268 eV
energy without entropy = 225.54881420 energy(sigma->0) = 225.55060652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2378378E+03 (-0.2247403E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1090.12697976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.33543942
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.01315069
eigenvalues EBANDS = -486.88007195
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.28628866 eV
energy without entropy = -12.27313796 energy(sigma->0) = -12.28190509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.6331878E+02 (-0.5862516E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1090.12697976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.33543942
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.04756656
eigenvalues EBANDS = -550.25956976
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.60506923 eV
energy without entropy = -75.65263578 energy(sigma->0) = -75.62092474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3201790E+01 (-0.3144787E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1090.12697976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.33543942
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.07135354
eigenvalues EBANDS = -553.48514645
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.80685893 eV
energy without entropy = -78.87821247 energy(sigma->0) = -78.83064344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9872543E-01 (-0.9825144E-01)
number of electron 49.9999989 magnetization 0.7683130
augmentation part 1.1538992 magnetization 0.7593002
Broyden mixing:
rms(total) = 0.21323E+01 rms(broyden)= 0.21304E+01
rms(prec ) = 0.33915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1090.12697976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.33543942
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.07165658
eigenvalues EBANDS = -553.58417492
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.90558436 eV
energy without entropy = -78.97724094 energy(sigma->0) = -78.92946988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.6592576E+01 (-0.9777315E+01)
number of electron 50.0000012 magnetization 0.6582819
augmentation part -0.1254173 magnetization 0.7319941
Broyden mixing:
rms(total) = 0.37471E+01 rms(broyden)= 0.37432E+01
rms(prec ) = 0.60807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3415
0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1192.45040207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22306396
PAW double counting = 1555.07267706 -1525.92745840
entropy T*S EENTRO = -0.04813075
eigenvalues EBANDS = -462.97642728
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.49815991 eV
energy without entropy = -85.45002915 energy(sigma->0) = -85.48211632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2208348E+02 (-0.6772886E+01)
number of electron 50.0000000 magnetization 0.5542116
augmentation part 0.6191704 magnetization 0.4949828
Broyden mixing:
rms(total) = 0.13905E+01 rms(broyden)= 0.13836E+01
rms(prec ) = 0.20856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
0.4922 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1151.91339007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64778804
PAW double counting = 1533.27141750 -1503.80478230
entropy T*S EENTRO = 0.00078124
eigenvalues EBANDS = -480.22501044
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41467847 eV
energy without entropy = -63.41545970 energy(sigma->0) = -63.41493888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6867335E+00 (-0.1334197E+01)
number of electron 49.9999988 magnetization 0.3621114
augmentation part 0.8836482 magnetization 0.6374703
Broyden mixing:
rms(total) = 0.14034E+01 rms(broyden)= 0.14010E+01
rms(prec ) = 0.23295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
0.9132 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1156.50113599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69265000
PAW double counting = 1606.24422342 -1576.80188634
entropy T*S EENTRO = -0.08464227
eigenvalues EBANDS = -474.88567132
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.72794493 eV
energy without entropy = -62.64330266 energy(sigma->0) = -62.69973084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9491607E+00 (-0.1802585E+01)
number of electron 49.9999985 magnetization 0.3102198
augmentation part 0.3345346 magnetization 0.7361111
Broyden mixing:
rms(total) = 0.12424E+01 rms(broyden)= 0.12401E+01
rms(prec ) = 0.23352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4132
0.8445 0.3252 0.3252 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1171.50748997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42523947
PAW double counting = 1713.10985328 -1683.72664380
entropy T*S EENTRO = -0.04415727
eigenvalues EBANDS = -459.64410351
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77878423 eV
energy without entropy = -61.73462696 energy(sigma->0) = -61.76406514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4026918E+00 (-0.8783725E+00)
number of electron 50.0000000 magnetization 0.2402752
augmentation part 0.6648280 magnetization -0.0956623
Broyden mixing:
rms(total) = 0.95778E+00 rms(broyden)= 0.95687E+00
rms(prec ) = 0.16629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
0.8098 0.3987 0.3987 0.1475 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1169.44773264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23801751
PAW double counting = 1718.59132683 -1689.22614647
entropy T*S EENTRO = 0.04657676
eigenvalues EBANDS = -461.18665200
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.37609245 eV
energy without entropy = -61.42266921 energy(sigma->0) = -61.39161803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8428110E+00 (-0.1353757E+00)
number of electron 49.9999994 magnetization 0.2371291
augmentation part 0.4340424 magnetization 0.0826408
Broyden mixing:
rms(total) = 0.80591E+00 rms(broyden)= 0.80482E+00
rms(prec ) = 0.12487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
0.7469 0.3800 0.3800 0.3416 0.2365 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1175.70373485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72086561
PAW double counting = 1783.87432521 -1754.45711840
entropy T*S EENTRO = 0.01072021
eigenvalues EBANDS = -454.58685680
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53328145 eV
energy without entropy = -60.54400166 energy(sigma->0) = -60.53685485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.4877512E-01 (-0.1101728E+00)
number of electron 49.9999998 magnetization 0.2454553
augmentation part 0.5782621 magnetization -0.0127680
Broyden mixing:
rms(total) = 0.80252E+00 rms(broyden)= 0.80213E+00
rms(prec ) = 0.11785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3248
0.7419 0.3799 0.3799 0.3368 0.2457 0.1786 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1172.80506574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66495862
PAW double counting = 1780.85917679 -1751.41392595
entropy T*S EENTRO = -0.01636205
eigenvalues EBANDS = -457.38180556
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.48450633 eV
energy without entropy = -60.46814428 energy(sigma->0) = -60.47905231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5307639E-01 (-0.1392059E+00)
number of electron 49.9999993 magnetization 0.2197607
augmentation part 0.4759681 magnetization -0.9628429
Broyden mixing:
rms(total) = 0.74640E+00 rms(broyden)= 0.74546E+00
rms(prec ) = 0.81505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3479
0.6934 0.4777 0.4777 0.2371 0.2971 0.2971 0.1514 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.57008554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06458400
PAW double counting = 1794.11770384 -1764.66555526
entropy T*S EENTRO = -0.03946534
eigenvalues EBANDS = -456.05328197
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53758271 eV
energy without entropy = -60.49811737 energy(sigma->0) = -60.52442760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.8378729E-01 (-0.6359266E-02)
number of electron 49.9999993 magnetization 0.1365392
augmentation part 0.4505342 magnetization -0.7809274
Broyden mixing:
rms(total) = 0.74936E+00 rms(broyden)= 0.74926E+00
rms(prec ) = 0.84757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
0.6925 0.4797 0.4797 0.2309 0.2966 0.2966 0.1524 0.1524 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.63636355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05160119
PAW double counting = 1793.83344300 -1764.38353583
entropy T*S EENTRO = -0.06633939
eigenvalues EBANDS = -455.86111841
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.45379542 eV
energy without entropy = -60.38745604 energy(sigma->0) = -60.43168229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.7315656E-01 (-0.2587006E-01)
number of electron 49.9999991 magnetization 0.1320733
augmentation part 0.5462075 magnetization 0.0340184
Broyden mixing:
rms(total) = 0.69887E+00 rms(broyden)= 0.69822E+00
rms(prec ) = 0.87789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3144
0.7082 0.4958 0.4958 0.2437 0.3435 0.1764 0.2628 0.1544 0.1544 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.98571036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08090507
PAW double counting = 1793.26038446 -1763.80002552
entropy T*S EENTRO = -0.03231726
eigenvalues EBANDS = -456.51239281
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.38063886 eV
energy without entropy = -60.34832160 energy(sigma->0) = -60.36986644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1961059E-01 (-0.1636514E-02)
number of electron 49.9999991 magnetization 0.1508574
augmentation part 0.5415668 magnetization 0.1049852
Broyden mixing:
rms(total) = 0.68604E+00 rms(broyden)= 0.68601E+00
rms(prec ) = 0.84936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3055
0.6335 0.4980 0.4980 0.3702 0.2351 0.2351 0.1998 0.2611 0.1620 0.1620
0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.08731196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08044071
PAW double counting = 1793.82036462 -1764.36002498
entropy T*S EENTRO = -0.03710241
eigenvalues EBANDS = -456.42513300
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.40024946 eV
energy without entropy = -60.36314705 energy(sigma->0) = -60.38788199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1351463E+00 (-0.1199016E-01)
number of electron 49.9999991 magnetization 0.1504018
augmentation part 0.5612664 magnetization -0.0893310
Broyden mixing:
rms(total) = 0.73447E+00 rms(broyden)= 0.73442E+00
rms(prec ) = 0.90324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2898
0.6412 0.5041 0.5041 0.2643 0.2643 0.1976 0.3643 0.2676 0.1629 0.1629
0.1031 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.69048337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10197833
PAW double counting = 1791.94777752 -1762.49019032
entropy T*S EENTRO = -0.01126488
eigenvalues EBANDS = -457.00173065
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53539580 eV
energy without entropy = -60.52413092 energy(sigma->0) = -60.53164084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.9391520E-02 (-0.3618405E-03)
number of electron 49.9999991 magnetization 0.1593360
augmentation part 0.5619880 magnetization -0.0804791
Broyden mixing:
rms(total) = 0.73458E+00 rms(broyden)= 0.73458E+00
rms(prec ) = 0.90328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2724
0.6482 0.4990 0.4990 0.3644 0.2580 0.2580 0.2012 0.2640 0.1617 0.1617
0.1058 0.0601 0.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.68508978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10748090
PAW double counting = 1791.92132243 -1762.46370845
entropy T*S EENTRO = -0.01161352
eigenvalues EBANDS = -457.00291343
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52600428 eV
energy without entropy = -60.51439077 energy(sigma->0) = -60.52213311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1557094E-01 (-0.2109636E-02)
number of electron 49.9999991 magnetization 0.2128043
augmentation part 0.5547476 magnetization -0.0861025
Broyden mixing:
rms(total) = 0.71714E+00 rms(broyden)= 0.71713E+00
rms(prec ) = 0.88640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
0.6769 0.5022 0.5022 0.3403 0.3403 0.3233 0.2951 0.1930 0.1571 0.1571
0.1286 0.1286 0.1103 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.78675274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11177810
PAW double counting = 1792.84904049 -1763.39326109
entropy T*S EENTRO = -0.01733281
eigenvalues EBANDS = -456.88242286
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.51043334 eV
energy without entropy = -60.49310054 energy(sigma->0) = -60.50465574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4477736E-01 (-0.1037089E-01)
number of electron 49.9999990 magnetization 0.2184543
augmentation part 0.5501127 magnetization -0.3871063
Broyden mixing:
rms(total) = 0.72473E+00 rms(broyden)= 0.72457E+00
rms(prec ) = 0.85281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
0.8720 0.5656 0.5656 0.5305 0.5305 0.3187 0.3233 0.3233 0.1680 0.1680
0.1786 0.1786 0.1276 0.1276 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.80759033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12699651
PAW double counting = 1792.94810115 -1763.49131030
entropy T*S EENTRO = -0.02493024
eigenvalues EBANDS = -456.91499504
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55521070 eV
energy without entropy = -60.53028046 energy(sigma->0) = -60.54690062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2658440E-01 (-0.1009693E-01)
number of electron 49.9999991 magnetization 0.2275686
augmentation part 0.5478860 magnetization -0.4607403
Broyden mixing:
rms(total) = 0.76000E+00 rms(broyden)= 0.75985E+00
rms(prec ) = 0.91432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
0.8885 0.5554 0.5554 0.5266 0.5266 0.3227 0.3227 0.2801 0.1693 0.1693
0.1788 0.1788 0.1260 0.1260 0.1233 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.83346850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12573860
PAW double counting = 1794.07234181 -1764.62270609
entropy T*S EENTRO = -0.02983505
eigenvalues EBANDS = -456.90238344
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58179510 eV
energy without entropy = -60.55196005 energy(sigma->0) = -60.57185009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1030915E+00 (-0.9063656E-01)
number of electron 49.9999992 magnetization 0.2584230
augmentation part 0.4798989 magnetization -0.2199830
Broyden mixing:
rms(total) = 0.90516E+00 rms(broyden)= 0.90354E+00
rms(prec ) = 0.11144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3241
0.8821 0.5989 0.5989 0.5335 0.5335 0.3418 0.3234 0.3234 0.1808 0.1808
0.1469 0.1812 0.1812 0.1404 0.1320 0.1153 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.66535105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22528266
PAW double counting = 1800.43678117 -1770.99980229
entropy T*S EENTRO = -0.00217902
eigenvalues EBANDS = -456.28813561
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68488657 eV
energy without entropy = -60.68270755 energy(sigma->0) = -60.68416023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.6117474E-01 (-0.2078621E-01)
number of electron 49.9999991 magnetization 0.2933297
augmentation part 0.4491095 magnetization -0.9801078
Broyden mixing:
rms(total) = 0.93500E+00 rms(broyden)= 0.93470E+00
rms(prec ) = 0.11702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
0.8696 0.5939 0.5939 0.5377 0.5377 0.3244 0.3244 0.2927 0.1823 0.1823
0.1678 0.1258 0.1197 0.1197 0.1841 0.1841 0.1234 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.72992271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26250110
PAW double counting = 1801.70213993 -1772.27588532
entropy T*S EENTRO = -0.03474108
eigenvalues EBANDS = -456.15632132
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.62371184 eV
energy without entropy = -60.58897075 energy(sigma->0) = -60.61213148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.2420764E-01 (-0.1512184E-01)
number of electron 49.9999991 magnetization 0.3078691
augmentation part 0.4260939 magnetization -0.8984812
Broyden mixing:
rms(total) = 0.10057E+01 rms(broyden)= 0.10054E+01
rms(prec ) = 0.12381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
0.8648 0.5914 0.5914 0.5388 0.5388 0.2869 0.3247 0.3247 0.1815 0.1815
0.1822 0.1822 0.1759 0.1205 0.1205 0.1251 0.1122 0.0878 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.71696206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28229921
PAW double counting = 1799.74117864 -1770.31389737
entropy T*S EENTRO = -0.02697128
eigenvalues EBANDS = -456.17366890
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59950420 eV
energy without entropy = -60.57253292 energy(sigma->0) = -60.59051378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3492255E-02 (-0.5705861E-02)
number of electron 49.9999991 magnetization 0.4532360
augmentation part 0.4290161 magnetization -0.8853375
Broyden mixing:
rms(total) = 0.95897E+00 rms(broyden)= 0.95892E+00
rms(prec ) = 0.11725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3299
0.8963 0.5716 0.5716 0.5395 0.5395 0.4595 0.4595 0.3291 0.3291 0.2477
0.2477 0.1776 0.1776 0.1236 0.1224 0.1224 0.2090 0.1647 0.1647 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.58975471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27044621
PAW double counting = 1798.61421994 -1769.18574381
entropy T*S EENTRO = -0.04033360
eigenvalues EBANDS = -456.28034805
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.60299646 eV
energy without entropy = -60.56266286 energy(sigma->0) = -60.58955192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.8103118E-01 (-0.7056872E-01)
number of electron 49.9999993 magnetization 0.4586199
augmentation part 0.4038770 magnetization -1.7562971
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11778E+01
rms(prec ) = 0.14559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3491
0.9758 0.6140 0.6140 0.5945 0.5945 0.5580 0.5580 0.3547 0.3547 0.2776
0.2776 0.1784 0.1784 0.1237 0.1223 0.1223 0.2215 0.1658 0.1658 0.1432
0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.77863115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27089625
PAW double counting = 1796.77502294 -1767.33349539
entropy T*S EENTRO = -0.03662980
eigenvalues EBANDS = -456.18970805
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68402763 eV
energy without entropy = -60.64739783 energy(sigma->0) = -60.67181770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1163506E+00 (-0.2247241E-01)
number of electron 49.9999992 magnetization 0.7303208
augmentation part 0.3818433 magnetization -0.8773474
Broyden mixing:
rms(total) = 0.12102E+01 rms(broyden)= 0.12099E+01
rms(prec ) = 0.15850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3417
0.9604 0.6450 0.6450 0.6185 0.6185 0.5499 0.5499 0.3494 0.3494 0.2743
0.2743 0.1781 0.1781 0.2086 0.1652 0.1652 0.1615 0.1327 0.1223 0.1223
0.1232 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.97118594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26141818
PAW double counting = 1797.62085022 -1768.17841484
entropy T*S EENTRO = -0.03769904
eigenvalues EBANDS = -456.10386440
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.80037825 eV
energy without entropy = -60.76267922 energy(sigma->0) = -60.78781191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1332583E+00 (-0.5074448E-01)
number of electron 49.9999993 magnetization 0.8306258
augmentation part 0.4641676 magnetization -1.4043140
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.13344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
0.9396 0.7612 0.7612 0.6892 0.6892 0.5408 0.5408 0.3959 0.3959 0.3549
0.3549 0.2875 0.2875 0.1785 0.1785 0.1223 0.1223 0.1237 0.1645 0.1645
0.1858 0.1858 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.45284728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51022149
PAW double counting = 1791.81801110 -1762.36015190
entropy T*S EENTRO = 0.00357339
eigenvalues EBANDS = -457.06096093
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.93363657 eV
energy without entropy = -60.93720996 energy(sigma->0) = -60.93482770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1124186E+00 (-0.1997918E-01)
number of electron 49.9999992 magnetization 0.8296492
augmentation part 0.4992446 magnetization -1.3525517
Broyden mixing:
rms(total) = 0.86901E+00 rms(broyden)= 0.86798E+00
rms(prec ) = 0.11162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3787
0.7887 0.7887 0.7326 0.7326 0.7850 0.4888 0.4888 0.5344 0.5344 0.3284
0.3688 0.3688 0.2966 0.2966 0.1785 0.1785 0.1223 0.1223 0.1237 0.1644
0.1644 0.1847 0.1847 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.30910980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49943452
PAW double counting = 1789.97442065 -1760.49981482
entropy T*S EENTRO = -0.04357343
eigenvalues EBANDS = -457.27592990
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.04605521 eV
energy without entropy = -61.00248178 energy(sigma->0) = -61.03153074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5732452E-01 (-0.1025387E-02)
number of electron 49.9999992 magnetization 0.8508961
augmentation part 0.5004319 magnetization -1.2867841
Broyden mixing:
rms(total) = 0.85889E+00 rms(broyden)= 0.85881E+00
rms(prec ) = 0.11076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3838
0.8351 0.8351 0.7634 0.7634 0.8041 0.5471 0.5471 0.5066 0.5066 0.4452
0.3525 0.3525 0.2861 0.2861 0.1785 0.1785 0.2099 0.1223 0.1223 0.1237
0.1643 0.1643 0.1848 0.1848 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.34459664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46850385
PAW double counting = 1790.36055509 -1760.88621770
entropy T*S EENTRO = -0.04383710
eigenvalues EBANDS = -457.26630480
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.10337973 eV
energy without entropy = -61.05954264 energy(sigma->0) = -61.08876737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2498536E-01 (-0.3364688E-01)
number of electron 49.9999991 magnetization 1.1454536
augmentation part 0.4513989 magnetization -0.9334383
Broyden mixing:
rms(total) = 0.92171E+00 rms(broyden)= 0.92120E+00
rms(prec ) = 0.12235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
0.8466 0.8466 0.7840 0.7840 0.7024 0.5618 0.5618 0.5063 0.5063 0.4590
0.3671 0.3671 0.2991 0.2991 0.2240 0.2240 0.1785 0.1785 0.1223 0.1223
0.1237 0.1643 0.1643 0.1848 0.1848 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.58739783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49954357
PAW double counting = 1787.67488539 -1758.18773827
entropy T*S EENTRO = -0.06836200
eigenvalues EBANDS = -457.06781351
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.12836509 eV
energy without entropy = -61.06000309 energy(sigma->0) = -61.10557776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2728910E-01 (-0.6720422E-01)
number of electron 49.9999992 magnetization 1.4272160
augmentation part 0.4768431 magnetization -1.5299425
Broyden mixing:
rms(total) = 0.80729E+00 rms(broyden)= 0.80678E+00
rms(prec ) = 0.10282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3940
0.8706 0.8706 0.8154 0.8154 0.6787 0.5427 0.5427 0.5516 0.5516 0.4581
0.3795 0.3795 0.3600 0.3600 0.3084 0.3084 0.2884 0.1785 0.1785 0.1223
0.1223 0.1237 0.1643 0.1643 0.1848 0.1848 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1174.06244829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72937678
PAW double counting = 1781.49221972 -1751.97164637
entropy T*S EENTRO = -0.03223612
eigenvalues EBANDS = -457.91943749
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.15565419 eV
energy without entropy = -61.12341808 energy(sigma->0) = -61.14490882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3518837E-01 (-0.4620785E-01)
number of electron 49.9999992 magnetization 2.4564661
augmentation part 0.5650379 magnetization -0.8687962
Broyden mixing:
rms(total) = 0.78157E+00 rms(broyden)= 0.78097E+00
rms(prec ) = 0.10007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
1.0909 0.9982 0.9982 0.9119 0.9119 0.6238 0.6238 0.5266 0.5266 0.5409
0.5409 0.4785 0.3837 0.3837 0.3809 0.3236 0.3236 0.3172 0.1785 0.1785
0.1237 0.1223 0.1223 0.1643 0.1643 0.1848 0.1848 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1173.24659427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96600909
PAW double counting = 1774.85573181 -1745.30872503
entropy T*S EENTRO = -0.00065501
eigenvalues EBANDS = -458.99474999
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.12046582 eV
energy without entropy = -61.11981082 energy(sigma->0) = -61.12024749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2089831E+01 (-0.8278506E+00)
number of electron 49.9999992 magnetization 2.7056966
augmentation part 0.4870635 magnetization -0.5287391
Broyden mixing:
rms(total) = 0.96241E+00 rms(broyden)= 0.95797E+00
rms(prec ) = 0.11205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
1.0887 1.0887 1.0363 0.8723 0.8723 0.6064 0.6064 0.5610 0.5610 0.5634
0.5634 0.4718 0.3923 0.3923 0.3894 0.3894 0.3171 0.3171 0.3084 0.1785
0.1785 0.1237 0.1223 0.1223 0.1643 0.1643 0.1848 0.1848 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1177.60402543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.13641598
PAW double counting = 1778.42673353 -1748.71788152
entropy T*S EENTRO = -0.05359041
eigenvalues EBANDS = -454.82680500
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.03063527 eV
energy without entropy = -58.97704486 energy(sigma->0) = -59.01277180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7895974E+00 (-0.2832135E+00)
number of electron 49.9999991 magnetization 3.0485723
augmentation part 0.4287347 magnetization -0.2072459
Broyden mixing:
rms(total) = 0.99179E+00 rms(broyden)= 0.99137E+00
rms(prec ) = 0.11899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
1.4257 1.4257 0.8478 0.8478 0.9036 0.6350 0.6350 0.6078 0.6078 0.5641
0.5641 0.4677 0.4578 0.4578 0.3918 0.3918 0.3978 0.3217 0.3217 0.3109
0.1785 0.1785 0.1237 0.1223 0.1223 0.1848 0.1848 0.1643 0.1643 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1180.03807352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.14719899
PAW double counting = 1792.86375564 -1763.15714648
entropy T*S EENTRO = -0.04641906
eigenvalues EBANDS = -453.19806577
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.82023263 eV
energy without entropy = -59.77381357 energy(sigma->0) = -59.80475961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1196982E+01 (-0.4711978E+00)
number of electron 49.9999992 magnetization 3.4062866
augmentation part 0.6156232 magnetization 0.8528224
Broyden mixing:
rms(total) = 0.79548E+00 rms(broyden)= 0.79275E+00
rms(prec ) = 0.10169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4801
1.4712 1.4712 0.8456 0.8456 0.7868 0.7868 0.7927 0.5948 0.5948 0.5573
0.5573 0.4677 0.4841 0.4841 0.4285 0.4285 0.3914 0.3914 0.3196 0.3196
0.3095 0.1785 0.1785 0.1237 0.1223 0.1223 0.1848 0.1848 0.1643 0.1643
0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1180.34792032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.60184106
PAW double counting = 1809.72740280 -1780.11604228
entropy T*S EENTRO = -0.06116091
eigenvalues EBANDS = -453.03588901
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.62325110 eV
energy without entropy = -58.56209018 energy(sigma->0) = -58.60286413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1795302E+01 (-0.2354824E+00)
number of electron 49.9999990 magnetization 3.4003126
augmentation part 0.5442245 magnetization 0.9552318
Broyden mixing:
rms(total) = 0.73831E+00 rms(broyden)= 0.73746E+00
rms(prec ) = 0.82037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
1.3542 1.3542 0.8454 0.8454 0.8814 0.8814 0.7416 0.6035 0.6035 0.5564
0.5564 0.4672 0.4878 0.4878 0.4753 0.4753 0.4016 0.4016 0.4065 0.3214
0.3214 0.3114 0.1785 0.1785 0.1237 0.1223 0.1223 0.1848 0.1848 0.1643
0.1643 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1180.37064717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.57953537
PAW double counting = 1810.41874015 -1780.74915881
entropy T*S EENTRO = -0.04653578
eigenvalues EBANDS = -453.26840002
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.82794871 eV
energy without entropy = -56.78141292 energy(sigma->0) = -56.81243678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1972969E+01 (-0.1296829E+00)
number of electron 49.9999990 magnetization 3.5209205
augmentation part 0.4159564 magnetization 0.2869748
Broyden mixing:
rms(total) = 0.77789E+00 rms(broyden)= 0.77495E+00
rms(prec ) = 0.96852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4812
1.4329 1.4329 0.8456 0.8456 0.8947 0.8947 0.5630 0.5630 0.6013 0.6013
0.4671 0.6080 0.5201 0.4663 0.4663 0.4718 0.4718 0.4371 0.3953 0.3953
0.3204 0.3204 0.3107 0.1785 0.1785 0.1237 0.1223 0.1223 0.1848 0.1848
0.1643 0.1643 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -253.14178907
-Hartree energ DENC = -1180.80446330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.16436428
PAW double counting = 1822.86009283 -1793.23681232
entropy T*S EENTRO = -0.09211043
eigenvalues EBANDS = -453.30050654
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80091792 eV
energy without entropy = -58.70880748 energy(sigma->0) = -58.77021444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
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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 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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