Dear all,
?
I have two input files. The difference between these input files is offset.
Which of them is the best? Please find the attached input files.
?I am pleased if you could tell me the criterion of the determination of
offset.
?
Thanks in advance.
?
&CONTROL
? calculation? ="scf",
? pseudo_dir?? = "./",
? outdir?? = "./",
? prefix?? = "2",
/
&SYSTEM
? ibrav= 4,
? celldm(1) = 13.9452,
? celldm(3) = 0.50220,
? nat = 21,
? ntyp= 2 ,
? ecutwfc? = 25.0,
? ecutrho = 105.0,
? occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
/
&electrons
? diagonalization='cg',
? conv_thr? = 1.0e-7,
? mixing_beta = 0.5,
/
ATOMIC_SPECIES
C? 12.00?? C.pw91-van_ak.UPF
Li 6.914?? Li.pw91-s-van_ak.UPF
ATOMIC_POSITIONS {angstrom}???
?C???????????????? -2.31375055??? 5.60380930??? 1.97749928
?C????????????????? 2.60873529??? 5.59894992??? 1.97827588
?C????????????????? 1.37111491??? 4.88605088??? 1.98071055
?C????????????????? 0.14749316??? 5.60138230??? 1.98026831
?C???????????????? -1.09012567??? 4.88849231??? 1.98354393
?C???????????? ????-1.08523445??? 3.47114506??? 1.99210730
?C????????????????? 3.83236102??? 4.88362824??? 1.98354902
?C????????????????? 3.83725009??? 3.46629018??? 1.99363246
?C????????????????? 2.59963288??? 2.75339819??? 1.99851730
?C????????????????? 1.37600716??? 3.46871987??? 1.99324416
?C????????????????? 0.13838997??? 2.75582789??? 1.99812899
?C????????????????? 0.14327905??? 1.33848981??? 2.00821243
?C????????????????? 5.06087580??? 2.75096849??? 1.99890559
?C????????????????? 5.06576489??? 1.33363043??? 2.00898904
?C????????????????? 3.82814767??? 0.62073845??? 2.01387388
?C????????????????? 2.60452196??? 1.33606013??? 2.00860075
?C????????????????? 1.36690476??? 0.62316813??? 2.01348557
?C????????????????? 6.28939060??? 0.61830875??? 2.01426218
?Li???????????? ????1.35277313??? 6.31968764??? 0.12525022
?Li??????????????? -2.31676697??? 4.21513012??? 0.13346760
?Li???????????????? 1.35260170??? 2.08833760??? 0.15666888
K_POINTS {automatic}
2 2 5 0 0 0
Or
K_POINTS {automatic}
2 2 5 1 1 1
?
Mahkameh Vaziri
physical chemistry department
K.N.Toosi university of technology,Tehran,Iran.
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