no the input is given in the input format produced by pwgui<div>it works and the bfgs optimisation runs</div><div>but at the end the warning comes to reduce conv-threshold</div><div>shall there may be some modification to the file</div>
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So, here is the file qEspresso_options_1:<br>
&CONTROL<br>
calculation = "relax",<br>
restart_mode = "from_scratch",<br>
prefix = "pp",<br>
pseudo_dir = "./",<br>
outdir = "./",<br>
wf_collect = false<br>
nstep = 35<br>
disk_io = 'none'<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
nat = 8<br>
ntyp = 1<br>
ecutwfc = 40.D0<br>
nosym = .true.<br>
occupations='smearing'<br>
degauss=0.02<br>
smearing='marzari-vanderbilt'<br>
/<br>
&ELECTRONS<br>
conv_thr = 5.D-04,<br>
mixing_beta=0.5,<br>
electron_maxstep = 250<br>
/<br>
&IONS<br>
ion_dynamics='bfgs'<br>
trust_radius_max = 0.2<br>
/<br>
ATOMIC_SPECIES<br>
C 12. C.pbe-van_bm.upf</span></p></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br><br><div class="gmail_quote">On Sat, Oct 22, 2011 at 12:54 AM, Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div style="word-wrap:break-word">a word file to transmit a QE input? <div>oh my goodness!<br><div><div>SB</div><div><div></div><div class="h5"><div>On Oct 21, 2011, at 8:09 PM, bhabya sahoo wrote:</div><br></div></div><blockquote type="cite">
<div><div></div><div class="h5">i have used the espresso file which is given <div>i want to convergence it but it is not converging</div><div>after many itteration</div><div>also i have incresed nstep and eletron step to high nothing results</div>
<div><br>
</div><div><br></div><div>the input file is the input file for uspex code</div><div>where kpoints and positions are written by itself</div><div><br></div><div><br></div><div><br></div><div>the eroor is that</div><div>force convergence is not achived</div>
<div><br></div><div><br></div><div>the file is given</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>b d sahoo</div>
<div>reserch scholar</div><div><br></div>
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