vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.09 23:48:32
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 = 60
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 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
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 B 06Sep2000
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.210 0.548 0.708- 9 1.50 3 1.66 7 1.87 6 1.87
2 0.420 0.525 0.646- 3 1.63 5 1.86 4 1.90 8 1.97
3 0.317 0.570 0.674- 2 1.63 1 1.66
4 0.430 0.468 0.465- 12 1.10 10 1.10 11 1.11 2 1.90
5 0.496 0.667 0.681- 15 1.10 13 1.10 14 1.10 2 1.86
6 0.183 0.366 0.727- 17 1.10 16 1.10 18 1.10 1 1.87
7 0.144 0.627 0.571- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.453 0.364 0.748- 23 1.17 22 1.31 2 1.97
9 0.192 0.619 0.837- 1 1.50
10 0.499 0.442 0.438- 4 1.10
11 0.408 0.550 0.399- 4 1.11
12 0.388 0.380 0.442- 4 1.10
13 0.478 0.753 0.618- 5 1.10
14 0.566 0.640 0.663- 5 1.10
15 0.490 0.698 0.786- 5 1.10
16 0.112 0.353 0.749- 6 1.10
17 0.221 0.321 0.810- 6 1.10
18 0.198 0.310 0.635- 6 1.10
19 0.154 0.575 0.475- 7 1.10
20 0.163 0.732 0.557- 7 1.10
21 0.072 0.624 0.595- 7 1.10
22 0.538 0.337 0.733- 8 1.31
23 0.404 0.285 0.796- 8 1.17
24 0.632 0.436 0.860-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.210331240 0.548408190 0.707904640
0.420251710 0.525004930 0.646031700
0.317407440 0.569690190 0.674097750
0.429928850 0.467765830 0.465109740
0.496347120 0.667460080 0.681349840
0.183100970 0.366488980 0.727231100
0.143715420 0.627164250 0.570773610
0.453095130 0.363752430 0.748306010
0.191740250 0.619198150 0.836836700
0.499274650 0.442408040 0.437813920
0.408000190 0.550294520 0.399325270
0.387759550 0.380337270 0.442413230
0.478455800 0.752800890 0.617540990
0.566323830 0.640379940 0.662697640
0.490176910 0.697785250 0.786161380
0.111670160 0.353209680 0.749310250
0.221211160 0.321099950 0.809605420
0.198053920 0.310028840 0.635270510
0.153693720 0.574783240 0.475133780
0.162891820 0.732387120 0.556810600
0.072057070 0.624341790 0.594628130
0.538027030 0.336985630 0.733076090
0.404482460 0.284999290 0.795930320
0.632388430 0.435617940 0.860273510
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
24 24
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 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
0.066666667 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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 1 16
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.514E-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 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 49.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.50 421.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.523331 0.988952 3.726300 0.273875
Thomas-Fermi vector in A = 1.542560
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 14
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.21033124 0.54840819 0.70790464
0.42025171 0.52500493 0.64603170
0.31740744 0.56969019 0.67409775
0.42992885 0.46776583 0.46510974
0.49634712 0.66746008 0.68134984
0.18310097 0.36648898 0.72723110
0.14371542 0.62716425 0.57077361
0.45309513 0.36375243 0.74830601
0.19174025 0.61919815 0.83683670
0.49927465 0.44240804 0.43781392
0.40800019 0.55029452 0.39932527
0.38775955 0.38033727 0.44241323
0.47845580 0.75280089 0.61754099
0.56632383 0.64037994 0.66269764
0.49017691 0.69778525 0.78616138
0.11167016 0.35320968 0.74931025
0.22121116 0.32109995 0.80960542
0.19805392 0.31002884 0.63527051
0.15369372 0.57478324 0.47513378
0.16289182 0.73238712 0.55681060
0.07205707 0.62434179 0.59462813
0.53802703 0.33698563 0.73307609
0.40448246 0.28499929 0.79593032
0.63238843 0.43561794 0.86027351
position of ions in cartesian coordinates (Angst):
3.15496860 5.48408190 7.07904640
6.30377565 5.25004930 6.46031700
4.76111160 5.69690190 6.74097750
6.44893275 4.67765830 4.65109740
7.44520680 6.67460080 6.81349840
2.74651455 3.66488980 7.27231100
2.15573130 6.27164250 5.70773610
6.79642695 3.63752430 7.48306010
2.87610375 6.19198150 8.36836700
7.48911975 4.42408040 4.37813920
6.12000285 5.50294520 3.99325270
5.81639325 3.80337270 4.42413230
7.17683700 7.52800890 6.17540990
8.49485745 6.40379940 6.62697640
7.35265365 6.97785250 7.86161380
1.67505240 3.53209680 7.49310250
3.31816740 3.21099950 8.09605420
2.97080880 3.10028840 6.35270510
2.30540580 5.74783240 4.75133780
2.44337730 7.32387120 5.56810600
1.08085605 6.24341790 5.94628130
8.07040545 3.36985630 7.33076090
6.06723690 2.84999290 7.95930320
9.48582645 4.35617940 8.60273510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 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 98 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 126079. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2012. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 73. kBytes
wavefun : 22800. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 49.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1425
Maximum index for augmentation-charges 1449 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2900417E+03 (-0.1255278E+04)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2542.76623535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.61638118
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.00365048
eigenvalues EBANDS = -308.09514336
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.04171073 eV
energy without entropy = 290.04536121 energy(sigma->0) = 290.04292756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3284688E+03 (-0.3177645E+03)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2542.76623535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.61638118
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.02186165
eigenvalues EBANDS = -636.54568356
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.42704064 eV
energy without entropy = -38.40517899 energy(sigma->0) = -38.41975343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.8862266E+02 (-0.8825082E+02)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2542.76623535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.61638118
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05619479
eigenvalues EBANDS = -725.13401378
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.04970401 eV
energy without entropy = -126.99350922 energy(sigma->0) = -127.03097241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.5605159E+01 (-0.5589909E+01)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2542.76623535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.61638118
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641667
eigenvalues EBANDS = -730.73895065
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.65486276 eV
energy without entropy = -132.59844608 energy(sigma->0) = -132.63605720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1695101E+00 (-0.1694277E+00)
number of electron 48.9999992 magnetization
augmentation part 1.2983640 magnetization
Broyden mixing:
rms(total) = 0.21417E+01 rms(broyden)= 0.21411E+01
rms(prec ) = 0.25147E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2542.76623535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.61638118
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641775
eigenvalues EBANDS = -730.90845963
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.82437282 eV
energy without entropy = -132.76795507 energy(sigma->0) = -132.80556690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1380180E+02 (-0.3840061E+01)
number of electron 48.9999992 magnetization
augmentation part 1.0065807 magnetization
Broyden mixing:
rms(total) = 0.10528E+01 rms(broyden)= 0.10525E+01
rms(prec ) = 0.11629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2647.39344228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.75829027
PAW double counting = 2071.93924595 -2041.20871739
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -617.52834602
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.02257483 eV
energy without entropy = -118.96615589 energy(sigma->0) = -119.00376852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1643968E+01 (-0.5916880E+00)
number of electron 48.9999993 magnetization
augmentation part 0.9322444 magnetization
Broyden mixing:
rms(total) = 0.52141E+00 rms(broyden)= 0.52129E+00
rms(prec ) = 0.57625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
1.4369 1.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2696.54760465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.08461381
PAW double counting = 3310.30969568 -3279.81613552
entropy T*S EENTRO = -0.05641471
eigenvalues EBANDS = -569.81957545
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.37860725 eV
energy without entropy = -117.32219254 energy(sigma->0) = -117.35980235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.5473973E+00 (-0.5754529E-01)
number of electron 48.9999993 magnetization
augmentation part 0.9520139 magnetization
Broyden mixing:
rms(total) = 0.15858E+00 rms(broyden)= 0.15857E+00
rms(prec ) = 0.19965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.3224 1.1329 1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2717.00159801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.71854978
PAW double counting = 3901.92623115 -3871.40894833
entropy T*S EENTRO = -0.05641817
eigenvalues EBANDS = -550.47583991
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83120991 eV
energy without entropy = -116.77479174 energy(sigma->0) = -116.81240386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.1419685E+00 (-0.1896589E-01)
number of electron 48.9999993 magnetization
augmentation part 0.9429040 magnetization
Broyden mixing:
rms(total) = 0.46132E-01 rms(broyden)= 0.46102E-01
rms(prec ) = 0.76933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.2197 1.0404 1.0404 1.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2735.98729327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.93959753
PAW double counting = 4220.42431009 -4189.94114720
entropy T*S EENTRO = -0.05638982
eigenvalues EBANDS = -532.53513228
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68924137 eV
energy without entropy = -116.63285155 energy(sigma->0) = -116.67044476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.5875592E-02 (-0.2207450E-02)
number of electron 48.9999993 magnetization
augmentation part 0.9407219 magnetization
Broyden mixing:
rms(total) = 0.31454E-01 rms(broyden)= 0.31450E-01
rms(prec ) = 0.57652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.0432 2.0432 1.1241 1.1241 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2739.40943538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.02827004
PAW double counting = 4194.42917624 -4163.92279379
entropy T*S EENTRO = -0.05641076
eigenvalues EBANDS = -529.21898570
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68336578 eV
energy without entropy = -116.62695502 energy(sigma->0) = -116.66456219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3529303E-02 (-0.1086376E-02)
number of electron 48.9999993 magnetization
augmentation part 0.9410734 magnetization
Broyden mixing:
rms(total) = 0.14866E-01 rms(broyden)= 0.14864E-01
rms(prec ) = 0.34332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.8491 2.6049 1.0450 1.0450 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2744.74134754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.18975348
PAW double counting = 4179.11950499 -4148.58937969
entropy T*S EENTRO = -0.05639875
eigenvalues EBANDS = -524.06878255
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.67983647 eV
energy without entropy = -116.62343773 energy(sigma->0) = -116.66103689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.2464201E-02 (-0.6410422E-03)
number of electron 48.9999993 magnetization
augmentation part 0.9404497 magnetization
Broyden mixing:
rms(total) = 0.11697E-01 rms(broyden)= 0.11696E-01
rms(prec ) = 0.20547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
3.2907 2.4154 1.5791 1.0918 1.0918 0.8834 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2749.98169765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34254535
PAW double counting = 4158.76316968 -4128.21709708
entropy T*S EENTRO = -0.05639389
eigenvalues EBANDS = -518.99964067
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68230067 eV
energy without entropy = -116.62590679 energy(sigma->0) = -116.66350271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8921047E-02 (-0.6146676E-03)
number of electron 48.9999993 magnetization
augmentation part 0.9379978 magnetization
Broyden mixing:
rms(total) = 0.11087E-01 rms(broyden)= 0.11081E-01
rms(prec ) = 0.15108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.4861 2.5030 1.9316 1.1865 0.9721 0.9721 0.9409 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2752.55896145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.39541484
PAW double counting = 4158.18430513 -4127.64477622
entropy T*S EENTRO = -0.05639422
eigenvalues EBANDS = -516.47762339
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69122172 eV
energy without entropy = -116.63482750 energy(sigma->0) = -116.67242365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.2908804E-02 (-0.1474205E-03)
number of electron 48.9999993 magnetization
augmentation part 0.9391484 magnetization
Broyden mixing:
rms(total) = 0.52243E-02 rms(broyden)= 0.52230E-02
rms(prec ) = 0.84296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
4.7028 2.4445 2.4445 1.0682 1.0682 1.1457 1.1457 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2752.81697739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37780163
PAW double counting = 4153.57096708 -4123.02771174
entropy T*S EENTRO = -0.05639566
eigenvalues EBANDS = -516.20862801
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69413053 eV
energy without entropy = -116.63773487 energy(sigma->0) = -116.67533197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3285291E-02 (-0.1215980E-03)
number of electron 48.9999993 magnetization
augmentation part 0.9400641 magnetization
Broyden mixing:
rms(total) = 0.38269E-02 rms(broyden)= 0.38231E-02
rms(prec ) = 0.57176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
5.6686 2.7438 2.3455 1.3017 1.1585 1.1585 0.9108 0.9108 0.9955 0.9955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.50999052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.38274753
PAW double counting = 4152.56012932 -4122.01585631
entropy T*S EENTRO = -0.05639423
eigenvalues EBANDS = -515.52486519
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69741582 eV
energy without entropy = -116.64102159 energy(sigma->0) = -116.67861774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.2681286E-02 (-0.2421037E-04)
number of electron 48.9999993 magnetization
augmentation part 0.9397640 magnetization
Broyden mixing:
rms(total) = 0.19498E-02 rms(broyden)= 0.19496E-02
rms(prec ) = 0.33256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
6.0260 3.1238 2.4195 1.9710 1.0653 1.0653 1.1618 1.1618 0.9863 0.9863
0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.55229394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37356067
PAW double counting = 4153.32872382 -4122.78549086
entropy T*S EENTRO = -0.05639590
eigenvalues EBANDS = -515.47501447
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70009710 eV
energy without entropy = -116.64370121 energy(sigma->0) = -116.68129847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) :-0.2875392E-02 (-0.3493190E-04)
number of electron 48.9999993 magnetization
augmentation part 0.9393458 magnetization
Broyden mixing:
rms(total) = 0.17585E-02 rms(broyden)= 0.17577E-02
rms(prec ) = 0.22729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9675
6.5973 3.5948 2.4367 2.4367 1.0352 1.0352 1.3642 1.1384 1.1384 0.9977
0.9977 0.8379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.68782566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37350884
PAW double counting = 4157.78957622 -4127.24649558
entropy T*S EENTRO = -0.05639465
eigenvalues EBANDS = -515.34215525
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70297249 eV
energy without entropy = -116.64657785 energy(sigma->0) = -116.68417428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.9273831E-03 (-0.9878190E-05)
number of electron 48.9999993 magnetization
augmentation part 0.9393311 magnetization
Broyden mixing:
rms(total) = 0.11089E-02 rms(broyden)= 0.11088E-02
rms(prec ) = 0.13777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.1755 4.1661 2.5328 2.5328 1.6930 1.0701 1.0701 1.1743 1.1743 0.9921
0.9921 0.9782 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.69084059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37192529
PAW double counting = 4156.52938943 -4125.98583760
entropy T*S EENTRO = -0.05639505
eigenvalues EBANDS = -515.33895493
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70389988 eV
energy without entropy = -116.64750482 energy(sigma->0) = -116.68510153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 366
total energy-change (2. order) :-0.3150704E-03 (-0.7491336E-05)
number of electron 48.9999993 magnetization
augmentation part 0.9396328 magnetization
Broyden mixing:
rms(total) = 0.10385E-02 rms(broyden)= 0.10377E-02
rms(prec ) = 0.12137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
7.3890 4.5278 2.5598 2.5598 1.6557 1.6557 1.0736 1.0736 1.0957 1.0957
1.0828 0.8408 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.65717219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.36983642
PAW double counting = 4155.10480217 -4124.56066736
entropy T*S EENTRO = -0.05639524
eigenvalues EBANDS = -515.37143233
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70421495 eV
energy without entropy = -116.64781971 energy(sigma->0) = -116.68541654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 285
total energy-change (2. order) :-0.1146833E-03 (-0.2018527E-05)
number of electron 48.9999993 magnetization
augmentation part 0.9395479 magnetization
Broyden mixing:
rms(total) = 0.24092E-03 rms(broyden)= 0.24039E-03
rms(prec ) = 0.32917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0693
7.7359 4.9430 2.9019 2.3924 1.8683 1.8683 1.0807 1.0807 1.2482 1.1109
1.1109 0.9776 0.9776 0.8574 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.65943376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37027135
PAW double counting = 4155.41894587 -4124.87514992
entropy T*S EENTRO = -0.05639502
eigenvalues EBANDS = -515.36938173
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70432963 eV
energy without entropy = -116.64793462 energy(sigma->0) = -116.68553129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 285
total energy-change (2. order) :-0.5205815E-04 (-0.8667505E-06)
number of electron 48.9999993 magnetization
augmentation part 0.9394952 magnetization
Broyden mixing:
rms(total) = 0.26783E-03 rms(broyden)= 0.26758E-03
rms(prec ) = 0.32852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0657
7.8248 5.2742 3.0350 2.5885 2.3139 1.0851 1.0851 1.3443 1.3443 1.0861
1.0861 1.1181 1.1181 0.8433 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.65901357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37033366
PAW double counting = 4155.54670283 -4125.00294699
entropy T*S EENTRO = -0.05639503
eigenvalues EBANDS = -515.36987617
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70438169 eV
energy without entropy = -116.64798666 energy(sigma->0) = -116.68558335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2554006E-04 (-0.1900425E-06)
number of electron 48.9999993 magnetization
augmentation part 0.9395040 magnetization
Broyden mixing:
rms(total) = 0.90929E-04 rms(broyden)= 0.90752E-04
rms(prec ) = 0.12581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0648
7.9116 5.4400 3.2428 2.6697 2.2053 1.5443 1.5443 1.0868 1.0868 1.3572
1.1344 1.1344 1.0332 1.0332 0.8393 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1501.72458205
-Hartree energ DENC = -2753.65909585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37023675
PAW double counting = 4155.44685757 -4124.90309654
entropy T*S EENTRO = -0.05639510
eigenvalues EBANDS = -515.36972764
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70440723 eV
energy without entropy = -116.64801213 energy(sigma->0) = -116.68560886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------