<div dir="ltr"><div><div>Dear Lorenzo,<br><br></div>I used the two input options. But the calculations are crashed.<br><br><br></div>I am giving the input file below.<br><div><div><div><br><br>cat > $<a href="http://NAME.scf.fit.in">NAME.scf.fit.in</a> << EOF<br>
&control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='$NAME',<br> verbosity = 'high',<br> pseudo_dir = '/home/pseudo',<br> outdir='./tmp/'<br>
/<br> &system<br> ibrav= 1, celldm(1) =9.802013, nat=8, ntyp=2,<br> nbnd=70,<br> ecutwfc =80.0,<br> ecutrho =320.0<br> occupations = 'smearing',<br> smearing = 'gaussian',<br> degauss = 0.08,<br>
la2F = .true.,<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br>Nb 92.906 Nb.pbe-mt_fhi.UPF<br>
Al 26.982 Al.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS<br>Nb 0.25 0.00 0.50<br>Nb 0.75 0.00 0.50<br>Nb 0.50 0.75 0.00<br>Nb 0.50 0.25 0.00<br>Nb 0.00 0.50 0.75<br>Nb 0.00 0.50 0.25<br>Al 0.00 0.00 0.00<br>Al 0.50 0.50 0.50<br>
<br>K_POINTS {automatic}<br>8 8 8 0 0 0<br>EOF<br><br>/opt/intel/impi/3.2.1/bin64/mpiexec -machinefile $PBS_NODEFILE -np 32 /home/gvacrc/espresso-4.3.2/bin/pw.x < $<a href="http://NAME.scf.fit.in">NAME.scf.fit.in</a> > $NAME.scf.fit.out<br>
<br><br>#SCF at k-mesh good enough for phonos<br><br>cat > $<a href="http://NAME.scf.in">NAME.scf.in</a> << EOF<br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br>
prefix='$NAME',<br>
verbosity = 'high',<br> pseudo_dir = '/home/pseudo',<br> outdir='./tmp/'<br> /<br> &system<br> ibrav= 1, celldm(1) =9.802013, nat=8, ntyp=2,<br> nbnd=70,<br> ecutwfc =80.0,<br>
ecutrho =320.0<br> occupations = 'smearing',<br> smearing = 'gaussian',<br> degauss = 0.08,<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br>
mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br>Nb 92.906 Nb.pbe-mt_fhi.UPF<br>Al 26.982 Al.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS<br>Nb 0.25 0.00 0.50<br>Nb 0.75 0.00 0.50<br>Nb 0.50 0.75 0.00<br>
Nb 0.50 0.25 0.00<br>Nb 0.00 0.50 0.75<br>Nb 0.00 0.50 0.25<br>Al 0.00 0.00 0.00<br>Al 0.50 0.50 0.50<br>K_POINTS {automatic}<br>4 4 4 0 0 0<br>EOF<br>/opt/intel/impi/3.2.1/bin64/mpiexec -machinefile $PBS_NODEFILE -np 32 /home/gvacrc/espresso-4.3.2/bin/pw.x < $<a href="http://NAME.scf.in">NAME.scf.in</a> > $NAME.scf.out<br>
<br>#phonons at Gamma<br>cat > $<a href="http://NAME.elph.in">NAME.elph.in</a> << EOF<br><br> &inputph<br> tr2_ph=1.0d-16,<br> prefix='$NAME',<br> fildvscf='Nb3Al',<br> el_ph_sigma=0.01------<br>
el_ph_nsigma=80,------ options given by you.<br> amass(1)=92.906,<br> amass(2)=26.982,<br> alpha_mix(1)=0.1,<br> outdir='./tmp/',<br> fildyn='$NAME.dyn',<br> elph=.true.,<br> trans=.true.,<br> ldisp=.true.<br>
nq1=2, nq2=2, nq3=2<br>/<br>EOF<br><br></div><div>help me in this case.<br></div><div> 17,18 <br>
</div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Jan 4, 2014 at 11:50 AM, Peram sreenivasa reddy <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear Lorenzo,<br><br></div>Thank you very much for your replay.<br><br></div>As you told if i include the two options in my input file/script file can i get the values up to 0.08.<br>
<br><br></div>
Thanking you ...<div><div class="h5"><br><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Jan 3, 2014 at 11:05 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Param,<br>
the electron phonon calculation does not use the vale of sigma from the<br>
electronic caculation, but a series of values that you specify in the<br>
phonon input.<br>
<br>
I'm not sure if these variables are documented, if they are not, use e.g.:<br>
<br>
el_ph_sigma=0.01,<br>
el_ph_nsigma=50,<br>
<br>
Which means 50 values of smearing from 0.01Ry to 50*0.01 Ry = 0.5 Ry<br>
<br>
<br>
cheers<br>
<span><font color="#888888">--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Université Paris 6<br>
phone:+33 (0)1 44275 084 / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5<br>
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