Dear Andrea thanks for your answers, they were helpful for me.<br>I faced with a new question, can any one help me, please?:<br>I run a PW.X with this input file <br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br>
prefix='silicon',<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/nano/Desktop/esp/psudo'<br> outdir='/home/nano/Desktop/esp/out/si'<br> /<br> &system <br> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br>
ecutwfc =70.0, <br> /<br> &electrons<br> mixing_mode = 'plain'<br> mixing_beta = 0.7 <br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br> Si 28.086 Si.pz-vbc.UPF<br>ATOMIC_POSITIONS<br> Si 0.00 0.00 0.00 <br>
Si 0.25 0.25 0.25 <br>K_POINTS<br> 10<br> 0.1250000 0.1250000 0.1250000 1.00<br> 0.1250000 0.1250000 0.3750000 3.00<br> 0.1250000 0.1250000 0.6250000 3.00<br> 0.1250000 0.1250000 0.8750000 3.00<br>
0.1250000 0.3750000 0.3750000 3.00<br> 0.1250000 0.3750000 0.6250000 6.00<br> 0.1250000 0.3750000 0.8750000 6.00<br> 0.1250000 0.6250000 0.6250000 3.00<br> 0.3750000 0.3750000 0.3750000 1.00<br>
0.3750000 0.3750000 0.6250000 3.00<br>Every things done well, But when i run epsilon.x with this input file:<br>&inputpp<br> outdir= '/home/nano/Desktop/esp/out/si'<br> prefix='silicon',<br>
calculation= 'eps',<br> /<br> &energy_grid<br> smeartype='gauss'<br> intersmear=0.1<br> intrasmear=0.1<br> wmax=30.0d0<br> wmin=0.0d0<br> nw=100<br> shift=0.0d0<br> /<br><br>I get this eror:<br>
Program POST-PROC v.4.1.2 starts ...<br> Today is 24May2010 at 15:22:14 <br><br> Parallel version (MPI)<br><br> Number of processors in use: 1<br><br><br> Reading input file...<br> Broadcasting variables...<br>
Reading PW restart file...<br><br> Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600<br><br> Proc/ planes cols G planes cols G columns G<br> Pool (dense grid) (smooth grid) (wavefct grid)<br>
1 40 1003 20875 40 1003 20875 295 3215<br><br><br><br> Fermi energy [eV] is: 5.93574<br> The system is a dielectric...<br><br> Performing eps calculation...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from epsilon : error # 1<br> bad band number<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>and in the command prompt it print: "application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0"<br>
Where is the problem?<br>Thanks for your reply.<br>Mohsen Modaresi<br> <br>