<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">i am trying to run nscf calculation<br><br>it runs but give message<br><br>I have run scf calculation and plotted band structure and charge density<br>after that i copied the same scf into nscf and modified<br>calculation = nscf<br>occupations = tetrahedra<br>4 4 4 to now 12 12 12<br><br>should i take it or no, restart_mode = 'from_scratch',<br> input file attached<br><br>----<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br><br> Atomic positions and unit cell read from directory:<br> ./OUT/MoSb.save/<br> Nothing found: using input atomic positions and unit cell<br>--------------<br>&control<br> calculation = 'nscf',<br> restart_mode = 'from_scratch',<br> prefix =
'MoSb',<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 = 20,<br> occupations = 'tetrahedra',<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>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>12 12 12 1 1 1<br>---<br><br>Sohail<br>kku<br>Saudi Arabia<br></td></tr></table>