Dear QE users
I am working on MoS2 which is hexagonal layered structure having 2 Mo and 4 S
atoms
i wish to study now only a single layer (one Mo and two S).
The only thing i understand that i
will have to increase c axis to prevent interaction
between the layers.
But when i do so i
realise that all bond length got stretched.
both
the two input file (bulk and monolayers are attached)
pls compare the two inputs,
?i got the results for bulk perfectly comparable to the experiment when i run
for mono sometimes it doesnot and sometimes it gives unwanted 20-30 GB files
I dont know where is the mistake
Thanks in Advance for any help
Sohail
Ahmad
King Khalid University
Saudi Arabia
-----
Monolayer input
&control
? calculation = 'scf',
? restart_mode = 'from_scratch',
? prefix = 'MoS1l',
? pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
? outdir = './OUT',
?/
?&system
??? ibrav = 0, a= 3.16,c= 6.15,
??? cosac= 0.0, cosbc= 0.0, cosab= -0.5,
? nat = 3,
? ntyp = 2,
? ecutwfc = 70,
? ecutrho = 300,
? nbnd = 20,
? occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
? nspin = 2,
? starting_magnetization(1) = 0.5d0,
?/
? &electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
?/
ATOMIC_SPECIES
Mo? 95.96? Mo.pw91-n-van.UPF
S?? 32.06? S.pw91-van_ak.UPF
CELL_PARAMETERS
{hexagonal}
?1.00000000?????????? 0.00000000????????? 0.00000000
-0.50000000?????????? 0.86602540????????? 0.00000000
?0.00000000?????????? 0.00000000????????? 7.78000000
ATOMIC_POSITIONS {Angstrom}
Mo? 1.58000000? 0.91221343? 3.07250000
S?? 1.58000000 -0.91221343? 1.47480000
S?? 1.58000000 -0.91221343? 4.67260000
K_POINTS AUTOMATIC
4 4 4 1 1 1
--------
bulk input
&control
? calculation = 'scf',
? restart_mode = 'from_scratch',
? prefix = 'MoSb8',
? pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
? outdir =
'./OUT',
?/
?&system
? ibrav = 4, celldm(1) = 6.0281946, celldm(3) = 3.89, nat = 6, ntyp = 2,
? ecutwfc = 70,
? ecutrho = 300,
? nbnd = 30,
? occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
? nspin = 2,
? starting_magnetization(1) = 0.1d0,
?/
?&electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
?/
ATOMIC_SPECIES
Mo? 95.96? Mo.pw91-n-van.UPF
S?? 32.06? S.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Mo? 0.33333333? 0.66666667? 0.25000000
Mo? 0.66666667? 0.33333333? 0.75000000
S?? 0.33333333? 0.66666667? 0.62000000
S?? 0.66666667? 0.33333333? 0.12000000
S?? 0.66666667? 0.33333333 -0.62000000
S?? 0.33333333? 0.66666667 -0.12000000
K_POINTS AUTOMATIC
8 8 8 1 1
1
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