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