[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?

[Gabriele Sclauzero]

Il giorno 15/nov/2011, alle ore 09.22, Gabriele Sclauzero ha scritto:

> Dear Wu F, 
> 
>     I think you have already almost replied to your question...
> 
> Il giorno 14/nov/2011, alle ore 16.49, WF ha scritto:
> 
>> Hello everyone,
>>          From what I haved learned, pw.x generates wavefunction files under temporary directory, and can be collected to output directory by options wf_collect = .true. . It can be controlled by disk_io option to decrease the I/O. However I don’t really know whether should I keep this files to do later calculation like DOS and bands or not.
> 
> Will you probably need to perform these calculations (only you can reply)? If yes, then keep the files.
> 
>> What kind of calculation needs wavefunction files created by pw.x ?
> 
> Actually, wavefunctions are not needed for DOS calculations, but they are for projected-DOS ones. For calculations with bands.x, you will need wavefunctions only in conjunction with the lsym=.TRUE. option.

Sorry, a small mistake here: also the old algorithm for ordering bands needs wavefunctions (but uses overlaps between wavefunctions instead of symmetry).


GS

> Other standard calculations that require wavefunctions are, for instance, LDOS (and STM images), Wannier function analysis and maybe others. Also, sometimes you may want to use the final charge and wavefunctions as a starting guess for a successive calculation with pw.x.
> 
> 
> HTH
> 
> GS
> 
>>          Thanks.
>>  
>> ------------------------------------
>> Wu F,
>> College of Chemistry and Molecular Engineering,
>> Peking University.
>> ------------------------------------
>>  
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> 
> 
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
> 
> 
> 
> 
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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