[Pw_forum] Wave function files

[Vo, Trinh (388C)]

Dear Paolo,

Thank you very much.  It is very helpful.

Trinh

On 3/5/13 12:06 AM, "Paolo Giannozzi" <giannozz at democritos.it> wrote:

>On Mon, 2013-03-04 at 20:47 +0000, Vo, Trinh (388C) wrote:
>
>> I have a question about how wave function files are updated during one
>> iteration of scf calculation. For my current system, I see for every 6
>> min, the time stamp of all the wave function files are changed, but
>> the size of each file are the same.
>
>for each k-point, wavefunctions from previous scf iteration are read,
>diagonalized, written to file (files in parallel execution).
>The file is direct-access, so its size is fixed once all initial
>wavefunctions are written
>
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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