<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">How about changing your "prefix", in &amp;control, or clean "outdir", in &amp;control, too, before a new calculation?<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>        
</div><br><pre><br>At&nbsp;2011-07-28&nbsp;23:04:05,"Jörg&nbsp;Buchwald"&nbsp;&lt;joerg.buchwald@iom-leipzig.de&gt;&nbsp;wrote:
&gt;Hi,
&gt;to&nbsp;get&nbsp;the&nbsp;shear&nbsp;modulus&nbsp;i&nbsp;performed&nbsp;some&nbsp;simulations&nbsp;with&nbsp;a&nbsp;monoclinic
&gt;silicon&nbsp;lattice.&nbsp;I&nbsp;simulated&nbsp;with&nbsp;different&nbsp;angles.
&gt;For&nbsp;celldm(4)=0.004&nbsp;or&nbsp;celldm(4)=0.002&nbsp;it&nbsp;works,&nbsp;but&nbsp;if&nbsp;i&nbsp;set
&gt;celldm(4)=0.003&nbsp;i&nbsp;get&nbsp;the&nbsp;following&nbsp;error
&gt;
&gt;--
&gt;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;from&nbsp;davcio&nbsp;:&nbsp;error&nbsp;#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;99
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;error&nbsp;while&nbsp;reading&nbsp;from&nbsp;file
&gt;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;stopping&nbsp;...
&gt;
&gt;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;from&nbsp;davcio&nbsp;:&nbsp;error&nbsp;#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;99
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;error&nbsp;while&nbsp;reading&nbsp;from&nbsp;file
&gt;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;stopping&nbsp;...
&gt;--
&gt;an&nbsp;here&nbsp;is&nbsp;my&nbsp;input&nbsp;file:
&gt;--
&gt;&amp;control
&gt;&nbsp;&nbsp;&nbsp;&nbsp;calculation='scf'
&gt;&nbsp;&nbsp;&nbsp;&nbsp;prefix='silicon',
&gt;&nbsp;&nbsp;&nbsp;&nbsp;pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
&gt;&nbsp;&nbsp;&nbsp;&nbsp;outdir&nbsp;=&nbsp;'/home/joerg/scratch',
&gt;&nbsp;&nbsp;&nbsp;&nbsp;tstress=.true.
&gt;&nbsp;&nbsp;&nbsp;&nbsp;disk_io='none'
&gt;&nbsp;/
&gt;&nbsp;&amp;system
&gt;&nbsp;&nbsp;&nbsp;&nbsp;ibrav=&nbsp;&nbsp;12,&nbsp;celldm(1)&nbsp;=10.334309,&nbsp;celldm(2)=1.0,&nbsp;celldm(3)=1.00,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(4)=0.003,&nbsp;nat=&nbsp;&nbsp;8,&nbsp;ntyp=&nbsp;1,&nbsp;ecutwfc&nbsp;=&nbsp;50.0,ecutrho=500.0
&gt;&nbsp;/
&gt;&nbsp;&amp;electrons
&gt;&nbsp;&nbsp;&nbsp;&nbsp;diagonalization='cg'
&gt;&nbsp;&nbsp;&nbsp;&nbsp;mixing_mode='plain'
&gt;&nbsp;/
&gt;&nbsp;&amp;ions
&gt;&nbsp;/
&gt;&nbsp;&amp;cell
&gt;&nbsp;/
&gt;ATOMIC_SPECIES
&gt;&nbsp;Si&nbsp;&nbsp;28.086&nbsp;&nbsp;Si.pbe-n-van.UPF
&gt;ATOMIC_POSITIONS
&gt;&nbsp;Si&nbsp;0.00&nbsp;0.00&nbsp;0.00
&gt;&nbsp;Si&nbsp;0.25&nbsp;0.25&nbsp;0.25
&gt;&nbsp;Si&nbsp;0.50&nbsp;0.50&nbsp;0.00
&gt;&nbsp;Si&nbsp;0.75&nbsp;0.75&nbsp;0.25
&gt;&nbsp;Si&nbsp;0.50&nbsp;0.00&nbsp;0.50
&gt;&nbsp;Si&nbsp;0.75&nbsp;0.25&nbsp;0.75
&gt;&nbsp;Si&nbsp;0.00&nbsp;0.50&nbsp;0.50
&gt;&nbsp;Si&nbsp;0.25&nbsp;0.75&nbsp;0.75
&gt;K_POINTS&nbsp;automatic
&gt;&nbsp;15&nbsp;15&nbsp;15&nbsp;0&nbsp;0&nbsp;0
&gt;--
&gt;Do&nbsp;you&nbsp;have&nbsp;any&nbsp;idea&nbsp;what&nbsp;the&nbsp;problem&nbsp;could&nbsp;be?
&gt;Thx,
&gt;Jörg&nbsp;
&gt;
&gt;--
&gt;Jörg&nbsp;Buchwald
&gt;Leibniz-Institut&nbsp;fuer&nbsp;Oberflaechenmodifizierung&nbsp;e.V.
&gt;Permoserstrasse&nbsp;15
&gt;04318&nbsp;Leipzig
&gt;GERMANY
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