Dear all,<br><br>I am a new user of pwscf.<br>I am trying to run a calculation of graphene (1 layer) on BN (2 layers) in a supercell with vacuum.<br>After that I need to run the same system in the presence of a saw tooth potential and get the potential file as output.<br>
I am not sure that I am doing it the right way. I am using 40 processors and I the calculations look very slow to me.<br>I really appreciate your help and suggestions for this calculation.<br>Thank you in advance for your help.<br>
<br>Sab Maj<br><br>Department of Mechanical Engineering<br>University of Houston<br><br>Here is my input file:<br> &control<br> title = 'GphBN'<br> calculation = 'relax'<br> outdir = '/pwscf/pwscftemp/relaxGphBN'<br>
prefix = 'GphBN'<br> pseudo_dir = '/pwscf/input/Gph-BN/pseudopot-C-B-N'<br> verbosity = 'high'<br> tprnfor = .t.<br> tstress = .t.<br> restart_mode = 'from_scratch'<br>
<br> / <br> &system<br> ibrav = 0,<br> celldm(1) = 1.0 <br> nat = 72,<br> ntyp = 3,<br> ecutwfc = 25.0<br> ecutrho = 250.0<br> occupations = 'smearing'<br>
smearing = 'gaussian'<br> degauss = 0.003675<br><br> /<br> &electrons<br> mixing_beta = 0.05<br> diagonalization = 'cg'<br><br> /<br> &ions<br> trust_radius_ini = 0.10<br>
<br> /<br> &cell<br> <br>ATOMIC_SPECIES<br> B 10.81100 B.pz-vbc.UPF<br> C 12.01070 C.pz-vbc.UPF<br> N 14.00674 N.pz-vbc.UPF<br>ATOMIC_POSITIONS angstrom<br> B 0.710000 8.607000 11.306000<br>
B 0.710000 11.066000 11.306000<br> B 2.840000 7.377000 11.306000<br> B 0.710000 6.148000 11.306000<br> B 6.390000 6.148000 8.000000<br> B 6.390000 8.607000 8.000000<br>
B 6.390000 11.066000 8.000000<br> B 2.840000 9.836000 11.306000<br> B 7.100000 7.377000 11.306000<br> B 7.100000 9.836000 11.306000<br> B 7.100000 12.295000 11.306000<br>
B 4.970000 11.066000 11.306000<br> B 2.840000 12.295000 11.306000<br> B 4.970000 6.148000 11.306000<br> B 4.970000 8.607000 11.306000<br> B 4.260000 7.377000 8.000000<br>
B 2.130000 11.066000 8.000000<br> B 2.130000 8.607000 8.000000<br> B 2.130000 6.148000 8.000000<br> B 4.260000 9.836000 8.000000<br> B 0.000000 7.377000 8.000000<br>
B 0.000000 9.836000 8.000000<br> B 4.260000 12.295000 8.000000<br> B 0.000000 12.295000 8.000000<br> C 2.130000 6.148000 14.612000<br> C 2.130000 8.607000 14.612000<br>
C 2.130000 11.066000 14.612000<br> C 0.000000 12.295000 14.612000<br> C 0.000000 9.836000 14.612000<br> C 0.000000 7.377000 14.612000<br> C 0.710000 11.066000 14.612000<br>
C 0.710000 8.607000 14.612000<br> C 0.710000 6.148000 14.612000<br> C 6.390000 8.607000 14.612000<br> C 6.390000 6.148000 14.612000<br> C 4.970000 11.066000 14.612000<br>
C 6.390000 11.066000 14.612000<br> C 7.100000 12.295000 14.612000<br> C 7.100000 9.836000 14.612000<br> C 7.100000 7.377000 14.612000<br> C 4.970000 8.607000 14.612000<br>
C 2.840000 12.295000 14.612000<br> C 2.840000 9.836000 14.612000<br> C 2.840000 7.377000 14.612000<br> C 4.260000 7.377000 14.612000<br> C 4.970000 6.148000 14.612000<br>
C 4.260000 12.295000 14.612000<br> C 4.260000 9.836000 14.612000<br> N 0.000000 12.295000 11.306000<br> N 0.000000 9.836000 11.306000<br> N 0.000000 7.377000 11.306000<br>
N 2.840000 7.377000 8.000000<br> N 2.840000 9.836000 8.000000<br> N 2.840000 12.295000 8.000000<br> N 4.970000 11.066000 8.000000<br> N 4.970000 8.607000 8.000000<br>
N 4.970000 6.148000 8.000000<br> N 7.100000 12.295000 8.000000<br> N 7.100000 9.836000 8.000000<br> N 7.100000 7.377000 8.000000<br> N 0.710000 6.148000 8.000000<br>
N 0.710000 8.607000 8.000000<br> N 0.710000 11.066000 8.000000<br> N 6.390000 11.066000 11.306000<br> N 6.390000 8.607000 11.306000<br> N 6.390000 6.148000 11.306000<br>
N 2.130000 11.066000 11.306000<br> N 2.130000 8.607000 11.306000<br> N 2.130000 6.148000 11.306000<br> N 4.260000 12.295000 11.306000<br> N 4.260000 9.836000 11.306000<br>
N 4.260000 7.377000 11.306000<br>K_POINTS automatic<br>30 30 1 1 1 0 <br>CELL_PARAMETERS<br>8.51980 0.00000 0.00000<br>0.00000 7.37600 0.00000<br>0.00000 0.00000 22.6120<br><br>