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Dear Axel,<BR>
Maybe the ignorance mixed with generosity can lead to great patience...<BR>
What do you mean by imbalanced k-point sampling? <BR>Running as root user is the bad habit of our Lab. I will try to impose sessions.<BR>
If i was a Phd student of you, this woul be a different story :)<BR>
thanks for your response,<BR>
<BR>
Hania Djani Ait Aissa<BR>
PHd student<BR>
Algeria<BR>> Date: Sat, 24 Jan 2009 12:05:49 -0500<BR>> From: akohlmey@cmm.chem.upenn.edu<BR>> To: djaithania@hotmail.com<BR>> CC: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] vc-relax<BR>> <BR>> On Sat, 24 Jan 2009, hania djani-ait aissa wrote:<BR>> <BR>> HDA> <BR>> HDA> Dear all,<BR>> <BR>> HDA> i am doing calculation on orthorombic system containing 36 atoms <BR>> HDA> (Bi2WO6). My computer is a workstation HP xw6400 quad-core Xeon, <BR>> HDA> 2GB. Vc-relax on this system spent more than 01 mounth and still <BR>> <BR>> congratulations for your patience. i would have thought about <BR>> alternate ways bring this to a result long ago.<BR>> <BR>> HDA> not finish. the energy is converging but forces fluctuate. is there <BR>> HDA> something wrong in my input in terms of umass or dt? or have i to <BR>> HDA> capitulate to this very slow convergence?<BR>> <BR>> one thing to consider is the fact, that your oxygen atoms<BR>> are over ten times lighter than your other atoms. that means<BR>> that the (much) heavier atoms can kick them around good, even<BR>> with little movement. for structural relaxation, mass doen't <BR>> matter, so i would set all atoms to the same atomic mass.<BR>> <BR>> HDA> here is the input file. Any suggestions will welcome. <BR>> <BR>> since you have constrained computational resources, have you<BR>> tried running a smaller version of this system first and finding<BR>> out the optimal parameters for the cutoffs and convergence thresholds?<BR>> <BR>> also, it looks like you have imbalanced k-point sampling.<BR>> <BR>> cheers,<BR>> axel.<BR>> <BR>> HDA> &control calculation = 'vc-relax' restart_mode = 'from_scratch' <BR>> HDA>pseudo_dir = '/root/pwscf/pseudo/' outdir = '/root/tmp/' tstress = <BR>> <BR>> are you running this as root user???? <BR>> if yes, be glad you are not a phd student of mine...<BR>> <BR>> <BR>> [...]<BR>> <BR>> HDA> thanks a lot<BR>> HDA> <BR>> HDA> Hania Djani-ait aissa<BR>> HDA> PHD student<BR>> HDA> Algeria<BR>> HDA> <BR>> HDA> <BR>> HDA> _________________________________________________________________<BR>> HDA> Sur Windows Live Ideas, découvrez en exclusivité de nouveaux services en ligne... si nouveaux qu'ils ne sont pas encore sortis officiellement sur le marché !<BR>> HDA> http://ideas.live.com<BR>> <BR>> -- <BR>> =======================================================================<BR>> Axel Kohlmeyer akohlmey@cmm.chem.upenn.edu http://www.cmm.upenn.edu<BR>> Center for Molecular Modeling -- University of Pennsylvania<BR>> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<BR>> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<BR>> =======================================================================<BR>> If you make something idiot-proof, the universe creates a better idiot.<BR><BR><br /><hr />Découvrez toutes les possibilités de communication <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>avec vos proches</a></body>
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