vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.11.12 20:03:07
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 = TMOS loss 1st CH3
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 800
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: TMOS loss 1st CH3
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 0.476 0.574 0.450- 2 1.83 5 1.84 3 1.84 4 1.86
2 0.480 0.752 0.408- 6 1.50 1 1.83
3 0.564 0.548 0.611- 7 1.51 1 1.84
4 0.559 0.478 0.315- 1 1.86
5 0.301 0.520 0.467- 8 1.50 1 1.84
6 0.405 0.773 0.280- 9 1.09 11 1.09 10 1.09 2 1.50
7 0.489 0.620 0.720- 14 1.09 13 1.09 12 1.09 3 1.51
8 0.224 0.625 0.542- 16 1.09 17 1.09 15 1.09 5 1.50
9 0.365 0.874 0.277- 6 1.09
10 0.322 0.702 0.274- 6 1.09
11 0.472 0.758 0.196- 6 1.09
12 0.419 0.551 0.768- 7 1.09
13 0.434 0.704 0.677- 7 1.09
14 0.559 0.657 0.794- 7 1.09
15 0.293 0.696 0.587- 8 1.09
16 0.165 0.577 0.620- 8 1.09
17 0.158 0.678 0.473- 8 1.09
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476206920 0.573839730 0.450486160
0.479678840 0.752166130 0.407828840
0.563631320 0.548219390 0.610824840
0.558558550 0.477672460 0.314774990
0.301045050 0.519911970 0.467125410
0.404633700 0.772945620 0.280021650
0.488863710 0.620118180 0.719898500
0.223990960 0.624770260 0.542005660
0.365131530 0.874378960 0.277147950
0.322315890 0.701645700 0.274347530
0.471835700 0.757610470 0.195633680
0.418799260 0.551432700 0.767634010
0.433825280 0.703954000 0.677058740
0.559442940 0.657329800 0.794128980
0.293493890 0.695675010 0.586988400
0.164708880 0.577475960 0.620277420
0.157915520 0.677506480 0.473205310
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 17
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 4 3 9
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = TMOS loss 1st CH3
POSCAR = TMOS loss 1st CH3
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 800; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 58.82 396.96
Fermi-wavevector in a.u.,A,eV,Ry = 0.599064 1.132068 4.882834 0.358878
Thomas-Fermi vector in A = 1.650405
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 11
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47620692 0.57383973 0.45048616
0.47967884 0.75216613 0.40782884
0.56363132 0.54821939 0.61082484
0.55855855 0.47767246 0.31477499
0.30104505 0.51991197 0.46712541
0.40463370 0.77294562 0.28002165
0.48886371 0.62011818 0.71989850
0.22399096 0.62477026 0.54200566
0.36513153 0.87437896 0.27714795
0.32231589 0.70164570 0.27434753
0.47183570 0.75761047 0.19563368
0.41879926 0.55143270 0.76763401
0.43382528 0.70395400 0.67705874
0.55944294 0.65732980 0.79412898
0.29349389 0.69567501 0.58698840
0.16470888 0.57747596 0.62027742
0.15791552 0.67750648 0.47320531
position of ions in cartesian coordinates (Angst):
4.76206920 5.73839730 4.50486160
4.79678840 7.52166130 4.07828840
5.63631320 5.48219390 6.10824840
5.58558550 4.77672460 3.14774990
3.01045050 5.19911970 4.67125410
4.04633700 7.72945620 2.80021650
4.88863710 6.20118180 7.19898500
2.23990960 6.24770260 5.42005660
3.65131530 8.74378960 2.77147950
3.22315890 7.01645700 2.74347530
4.71835700 7.57610470 1.95633680
4.18799260 5.51432700 7.67634010
4.33825280 7.03954000 6.77058740
5.59442940 6.57329800 7.94128980
2.93493890 6.95675010 5.86988400
1.64708880 5.77475960 6.20277420
1.57915520 6.77506480 4.73205310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 85020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1487. kBytes
fftplans : 9085. kBytes
grid : 23320. kBytes
one-center: 52. kBytes
wavefun : 21076. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 49.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1035 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3564825E+03 (-0.1403537E+04)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3186.37698282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.76404271
PAW double counting = 1819.09409324 -1810.48361156
entropy T*S EENTRO = -0.00407567
eigenvalues EBANDS = -304.16900181
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.48251668 eV
energy without entropy = 356.48659235 energy(sigma->0) = 356.48387524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3545969E+03 (-0.3372169E+03)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3186.37698282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.76404271
PAW double counting = 1819.09409324 -1810.48361156
entropy T*S EENTRO = -0.00807395
eigenvalues EBANDS = -658.76185694
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.88566327 eV
energy without entropy = 1.89373722 energy(sigma->0) = 1.88835459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9619551E+02 (-0.9537197E+02)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3186.37698282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.76404271
PAW double counting = 1819.09409324 -1810.48361156
entropy T*S EENTRO = -0.04697583
eigenvalues EBANDS = -754.91846465
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.30984632 eV
energy without entropy = -94.26287049 energy(sigma->0) = -94.29418771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4824501E+01 (-0.4745391E+01)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3186.37698282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.76404271
PAW double counting = 1819.09409324 -1810.48361156
entropy T*S EENTRO = -0.07401609
eigenvalues EBANDS = -759.71592580
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.13434773 eV
energy without entropy = -99.06033164 energy(sigma->0) = -99.10967570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1382482E+00 (-0.1380049E+00)
number of electron 49.0000060 magnetization
augmentation part 3.0995886 magnetization
Broyden mixing:
rms(total) = 0.17057E+01 rms(broyden)= 0.17035E+01
rms(prec ) = 0.22273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3186.37698282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.76404271
PAW double counting = 1819.09409324 -1810.48361156
entropy T*S EENTRO = -0.07414891
eigenvalues EBANDS = -759.85404114
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.27259589 eV
energy without entropy = -99.19844698 energy(sigma->0) = -99.24787958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6584364E+01 (-0.1982319E+01)
number of electron 49.0000054 magnetization
augmentation part 2.6800217 magnetization
Broyden mixing:
rms(total) = 0.10854E+01 rms(broyden)= 0.10838E+01
rms(prec ) = 0.14522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3271.16636948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.95733706
PAW double counting = 2462.81617940 -2455.09052136
entropy T*S EENTRO = -0.03757481
eigenvalues EBANDS = -672.82533509
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68823169 eV
energy without entropy = -92.65065687 energy(sigma->0) = -92.67570675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.1553444E+00 (-0.5340370E+00)
number of electron 49.0000058 magnetization
augmentation part 2.6361876 magnetization
Broyden mixing:
rms(total) = 0.91644E+00 rms(broyden)= 0.91516E+00
rms(prec ) = 0.12274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
1.3474 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3288.53926269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.23810005
PAW double counting = 2855.37374952 -2847.57159454
entropy T*S EENTRO = -0.08125974
eigenvalues EBANDS = -656.92136124
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.84357605 eV
energy without entropy = -92.76231632 energy(sigma->0) = -92.81648947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1441253E+01 (-0.2079481E+00)
number of electron 49.0000053 magnetization
augmentation part 2.6736634 magnetization
Broyden mixing:
rms(total) = 0.51152E+00 rms(broyden)= 0.51114E+00
rms(prec ) = 0.68069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
1.7680 0.6792 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3304.55410165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 167.16460918
PAW double counting = 3182.46574624 -3174.59838732
entropy T*S EENTRO = -0.07335699
eigenvalues EBANDS = -640.46488476
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40232270 eV
energy without entropy = -91.32896571 energy(sigma->0) = -91.37787037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.4314028E+00 (-0.1455365E+00)
number of electron 49.0000051 magnetization
augmentation part 2.6479929 magnetization
Broyden mixing:
rms(total) = 0.35929E+00 rms(broyden)= 0.35577E+00
rms(prec ) = 0.43597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
1.9190 0.9519 0.4669 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3320.82058828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.14532480
PAW double counting = 3425.16474100 -3417.29500974
entropy T*S EENTRO = -0.04580336
eigenvalues EBANDS = -624.77763694
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97091992 eV
energy without entropy = -90.92511656 energy(sigma->0) = -90.95565214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5073527E-01 (-0.3573978E-01)
number of electron 49.0000053 magnetization
augmentation part 2.6574667 magnetization
Broyden mixing:
rms(total) = 0.57371E+00 rms(broyden)= 0.57196E+00
rms(prec ) = 0.86522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
2.0054 1.1813 0.5769 0.5769 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3326.61401363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.44984904
PAW double counting = 3495.26341456 -3487.37122238
entropy T*S EENTRO = -0.03416008
eigenvalues EBANDS = -619.37357530
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02165519 eV
energy without entropy = -90.98749511 energy(sigma->0) = -91.01026850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5269903E-01 (-0.2938428E-01)
number of electron 49.0000051 magnetization
augmentation part 2.6462667 magnetization
Broyden mixing:
rms(total) = 0.22394E+00 rms(broyden)= 0.21962E+00
rms(prec ) = 0.32342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
2.1038 1.3198 0.7154 0.4724 0.4724 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3329.08566235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.57954516
PAW double counting = 3516.93847259 -3509.02789728
entropy T*S EENTRO = -0.07544628
eigenvalues EBANDS = -616.95602059
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96895616 eV
energy without entropy = -90.89350988 energy(sigma->0) = -90.94380740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4548556E-01 (-0.6488413E-02)
number of electron 49.0000049 magnetization
augmentation part 2.6509543 magnetization
Broyden mixing:
rms(total) = 0.16416E+00 rms(broyden)= 0.16375E+00
rms(prec ) = 0.25079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
2.1007 1.7152 0.7889 0.7357 0.4460 0.4460 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3332.38709448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.68733091
PAW double counting = 3528.39699729 -3520.46591448
entropy T*S EENTRO = -0.07441772
eigenvalues EBANDS = -613.73842472
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92347060 eV
energy without entropy = -90.84905288 energy(sigma->0) = -90.89866469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1492651E-01 (-0.1549555E-02)
number of electron 49.0000051 magnetization
augmentation part 2.6514071 magnetization
Broyden mixing:
rms(total) = 0.16133E+00 rms(broyden)= 0.16122E+00
rms(prec ) = 0.24861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
2.1023 2.1023 1.1593 0.7760 0.4668 0.4668 0.5317 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3335.46333845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.77418668
PAW double counting = 3522.87707236 -3514.93456365
entropy T*S EENTRO = -0.07492627
eigenvalues EBANDS = -610.74502735
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90854409 eV
energy without entropy = -90.83361783 energy(sigma->0) = -90.88356867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3152449E-01 (-0.2201213E-01)
number of electron 49.0000050 magnetization
augmentation part 2.6497761 magnetization
Broyden mixing:
rms(total) = 0.94794E-01 rms(broyden)= 0.93730E-01
rms(prec ) = 0.14531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.1246 2.1246 1.1134 0.8369 0.4723 0.4723 0.5075 0.3290 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3339.59437592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.87692222
PAW double counting = 3512.21221527 -3504.26883090
entropy T*S EENTRO = -0.06034928
eigenvalues EBANDS = -606.70065359
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87701960 eV
energy without entropy = -90.81667032 energy(sigma->0) = -90.85690317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1205939E-02 (-0.1521023E-02)
number of electron 49.0000050 magnetization
augmentation part 2.6483508 magnetization
Broyden mixing:
rms(total) = 0.41976E-01 rms(broyden)= 0.41849E-01
rms(prec ) = 0.65732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
2.1679 2.1679 1.1251 0.8389 0.4748 0.4748 0.5059 0.3282 0.2094 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3339.77094904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.87592229
PAW double counting = 3510.14382876 -3502.19899179
entropy T*S EENTRO = -0.06051615
eigenvalues EBANDS = -606.52316032
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87581366 eV
energy without entropy = -90.81529751 energy(sigma->0) = -90.85564161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1009835E-01 (-0.4403732E-02)
number of electron 49.0000051 magnetization
augmentation part 2.6521292 magnetization
Broyden mixing:
rms(total) = 0.15847E+00 rms(broyden)= 0.15812E+00
rms(prec ) = 0.24400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
2.0805 2.0805 1.4991 1.4991 0.9907 0.4579 0.4579 0.5798 0.5798 0.3360
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3341.33013075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.89326598
PAW double counting = 3500.79279870 -3492.84311910
entropy T*S EENTRO = -0.06071786
eigenvalues EBANDS = -604.99606156
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88591201 eV
energy without entropy = -90.82519415 energy(sigma->0) = -90.86567272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.3288388E-02 (-0.2705149E-02)
number of electron 49.0000050 magnetization
augmentation part 2.6510194 magnetization
Broyden mixing:
rms(total) = 0.75470E-01 rms(broyden)= 0.74347E-01
rms(prec ) = 0.10203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
2.4344 2.4344 1.3902 1.3902 0.9406 0.7445 0.4647 0.4647 0.5318 0.5318
0.3395 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3343.69061711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.91816646
PAW double counting = 3492.85092296 -3484.89561778
entropy T*S EENTRO = -0.06153832
eigenvalues EBANDS = -602.66199241
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88262362 eV
energy without entropy = -90.82108530 energy(sigma->0) = -90.86211085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2485480E-02 (-0.1745253E-03)
number of electron 49.0000050 magnetization
augmentation part 2.6508275 magnetization
Broyden mixing:
rms(total) = 0.31457E-01 rms(broyden)= 0.31260E-01
rms(prec ) = 0.45342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
2.7048 2.7048 1.8388 1.2754 0.9074 0.7251 0.7251 0.4621 0.4621 0.5500
0.5500 0.3385 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3344.50520399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93033178
PAW double counting = 3489.76005318 -3481.80464209
entropy T*S EENTRO = -0.06208362
eigenvalues EBANDS = -601.86161696
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88510910 eV
energy without entropy = -90.82302548 energy(sigma->0) = -90.86441456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4922503E-02 (-0.8681362E-03)
number of electron 49.0000050 magnetization
augmentation part 2.6501662 magnetization
Broyden mixing:
rms(total) = 0.47583E-01 rms(broyden)= 0.47334E-01
rms(prec ) = 0.74183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
3.4207 2.6828 1.8354 1.4953 0.9312 0.9312 0.4629 0.4629 0.6807 0.6807
0.5651 0.5651 0.3383 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3345.32991180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.94130604
PAW double counting = 3490.69673661 -3482.74168373
entropy T*S EENTRO = -0.06345900
eigenvalues EBANDS = -601.05107232
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89003160 eV
energy without entropy = -90.82657261 energy(sigma->0) = -90.86887860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.2816370E-02 (-0.3391268E-03)
number of electron 49.0000051 magnetization
augmentation part 2.6500964 magnetization
Broyden mixing:
rms(total) = 0.28388E-01 rms(broyden)= 0.28310E-01
rms(prec ) = 0.40388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
4.7337 2.4776 1.9036 1.5629 1.1151 1.1151 0.7934 0.7934 0.4625 0.4625
0.5667 0.5667 0.4816 0.3382 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3345.73210280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93519225
PAW double counting = 3491.80580725 -3483.84732845
entropy T*S EENTRO = -0.06270624
eigenvalues EBANDS = -600.64976258
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89284797 eV
energy without entropy = -90.83014174 energy(sigma->0) = -90.87194589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1329998E-02 (-0.5670632E-04)
number of electron 49.0000050 magnetization
augmentation part 2.6494868 magnetization
Broyden mixing:
rms(total) = 0.10837E-01 rms(broyden)= 0.10404E-01
rms(prec ) = 0.16052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
4.8643 2.4472 1.9051 1.9051 1.1764 1.1764 0.7664 0.7664 0.4624 0.4624
0.7208 0.5759 0.5759 0.4998 0.3382 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3345.94345191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93586143
PAW double counting = 3493.13336662 -3485.17485204
entropy T*S EENTRO = -0.06214071
eigenvalues EBANDS = -600.44101394
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89417797 eV
energy without entropy = -90.83203726 energy(sigma->0) = -90.87346440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.1742723E-02 (-0.5443494E-04)
number of electron 49.0000050 magnetization
augmentation part 2.6495487 magnetization
Broyden mixing:
rms(total) = 0.12564E-01 rms(broyden)= 0.12522E-01
rms(prec ) = 0.18756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
6.0386 2.7890 2.2324 2.2324 1.2386 1.2386 0.9317 0.9317 0.7761 0.7761
0.4624 0.4624 0.5703 0.5703 0.3382 0.4569 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3346.05076837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93542173
PAW double counting = 3494.06802631 -3486.10993195
entropy T*S EENTRO = -0.06241937
eigenvalues EBANDS = -600.33430163
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89592069 eV
energy without entropy = -90.83350132 energy(sigma->0) = -90.87511424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1328487E-02 (-0.1745913E-04)
number of electron 49.0000050 magnetization
augmentation part 2.6493442 magnetization
Broyden mixing:
rms(total) = 0.26839E-02 rms(broyden)= 0.25636E-02
rms(prec ) = 0.32947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
6.8017 3.1312 2.3844 1.6465 1.6465 1.5286 1.1192 0.7759 0.7759 0.4624
0.4624 0.7611 0.7611 0.5770 0.5770 0.3382 0.4568 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3346.05369880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93161288
PAW double counting = 3494.83930724 -3486.88220261
entropy T*S EENTRO = -0.06215794
eigenvalues EBANDS = -600.32816255
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89724918 eV
energy without entropy = -90.83509124 energy(sigma->0) = -90.87652987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3766832E-03 (-0.1485186E-04)
number of electron 49.0000050 magnetization
augmentation part 2.6492109 magnetization
Broyden mixing:
rms(total) = 0.71651E-02 rms(broyden)= 0.71377E-02
rms(prec ) = 0.10843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
7.0042 2.8135 2.6078 2.3246 1.7055 1.4364 0.9582 0.9582 0.9360 0.7800
0.7800 0.4624 0.4624 0.7053 0.5759 0.5759 0.3382 0.4595 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3346.05357569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93104932
PAW double counting = 3494.75990144 -3486.80333391
entropy T*S EENTRO = -0.06203830
eigenvalues EBANDS = -600.32768132
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89762586 eV
energy without entropy = -90.83558756 energy(sigma->0) = -90.87694643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1535820E-03 (-0.7077552E-05)
number of electron 49.0000050 magnetization
augmentation part 2.6493923 magnetization
Broyden mixing:
rms(total) = 0.25085E-02 rms(broyden)= 0.24607E-02
rms(prec ) = 0.33995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
7.6025 3.8740 2.3965 2.2418 2.1753 1.3831 1.3831 0.9996 0.9996 0.7653
0.7653 0.7681 0.7681 0.4624 0.4624 0.5753 0.5753 0.3382 0.2376 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3346.03525892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.93007684
PAW double counting = 3494.26702141 -3486.31058463
entropy T*S EENTRO = -0.06223419
eigenvalues EBANDS = -600.34485255
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89777945 eV
energy without entropy = -90.83554526 energy(sigma->0) = -90.87703472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.9055363E-04 (-0.1665619E-05)
number of electron 49.0000050 magnetization
augmentation part 2.6494841 magnetization
Broyden mixing:
rms(total) = 0.15394E-02 rms(broyden)= 0.15342E-02
rms(prec ) = 0.23361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
7.6581 4.0304 2.3828 2.3828 2.2467 1.4483 1.4483 0.9298 0.9298 0.8659
0.8659 0.7666 0.7666 0.4624 0.4624 0.7400 0.5758 0.5758 0.3382 0.2376
0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3346.01928712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.92920480
PAW double counting = 3494.20544910 -3486.24889645
entropy T*S EENTRO = -0.06226429
eigenvalues EBANDS = -600.36012862
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89787000 eV
energy without entropy = -90.83560571 energy(sigma->0) = -90.87711524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2682739E-04 (-0.9825021E-06)
number of electron 49.0000050 magnetization
augmentation part 2.6494502 magnetization
Broyden mixing:
rms(total) = 0.91416E-03 rms(broyden)= 0.89971E-03
rms(prec ) = 0.13294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
7.8738 4.2992 2.4806 2.4806 1.8495 1.8495 1.3720 1.3720 1.0805 1.0805
0.7666 0.7666 0.9255 0.7976 0.7976 0.4624 0.4624 0.5757 0.5757 0.3382
0.2376 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.04479393
Ewald energy TEWEN = 1283.80536269
-Hartree energ DENC = -3346.01633852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.92913932
PAW double counting = 3494.23768874 -3486.28104503
entropy T*S EENTRO = -0.06222629
eigenvalues EBANDS = -600.36316763
atomic energy EATOM = 2385.80789597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89789683 eV
energy without entropy = -90.83567053 energy(sigma->0) = -90.87715473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------