[Pw_forum] Newbie Questions

On Jan 5, 2008, at 17:59 , Jack Shultz wrote: > 1) What output formats does QE support? basically its own :-( but it should be easy to write output in a different format, if needed. Input, output, and data file format are old and still open problems... P. --- Paolo Giannozzi, Dept of Physics, U

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[Pw_forum] A supplement of the "Problem with pseudopotential generation for Tb"

0 > 6S 1 0 2.00 0.00 2.60 2.60 0.50 > > > ** > > Yours, > Ma > > > -- > > Institute of Theoretical Physics, CAS > Address: No.55, Z

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[Pw_forum] Newbie Questions

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[Pw_forum] Newbie Questions

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[Pw_forum] time requirement

On Jan 7, 2008, at 10:35 , Rudra Banerjee wrote: > i didn't understand what you meant by single-point calculation. quantum chemistry terminology for a scf calculation at fixed nuclei > is it something like ,first we do a Gamma point relaxation and > then do a SCF calculation with the optimised

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[Pw_forum] Problem with pseudopotential generation for Tb

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On Jan 7, 2008, at 9:48 , Rudra Banerjee wrote: > but is it possible to calculate phonon after doing gamma point > relaxation? you can calculate phonons at q=0 only with the code contained in Gamma/ . Otherwise you can perform the structural optimization with Gamma and then make a single-point

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On Jan 7, 2008, at 6:38 , Rudra Banerjee wrote: > my machine(desktop,linux) is 3 GB ram, but yet it is using more space > (SWAP) and giving only 2-3 iteration per day. > is my input somewhat inefficient? pl. let me suggest any > improvement if possible assuming that you cannot reduce the size c