Dear Lorenzo
Thank you VERY MUCH! Actually, I simply need to analysis a special case using
k_points calculation for ncpp at present.
Looking forward to your source code!
Best regards!
Alan Zhang
>?-----Original?E-mail-----
>?From:?"Lorenzo?Paulatto"?<lorenzo.paulatto at impmc.upmc.fr>
>?Sent?Time:?2013-11-16?23:57:55
>?To:?"PWSCF?Forum"?<pw_forum at pwscf.org>
>?Cc:?
>?Subject:?Re:?[Pw_forum]?how?to?get?one-electron?kinetic?energy?for?each?orbit
>?
>?On?11/15/2013?05:41?PM,????wrote:
>?>?
>?>?Dear?all:
>?>?
>?>?
>?>?????I?want?to?get?kinetic?energy?for?each?orbit?using?pwscf.?I?have?read?electron.f90,?
>?>?c_bands.f90,?g2_kin.f90,?cegterg.f90,?h_psi.f90.
>?>?????I?figure?out?that?for?each?k?points,?in?g2_kin.f90?it?calculate?(k+G)**2,?and?in?cegterg.f90?
>?>?psi?is?normalized,?and?then?it?calls?h_psi.f90?to?calculate?\h|\psi>.?I?added?a?'write'?command
>?>?to?print?<\psi|(k+G)**2|\psi>?and?<\psi|\psi>?at?the?beginning?of?h_psi.?However,?the?results
>?>??is?somehow?suspicious?because?<\psi|\psi>?is?not?normalized?and?is?different?for?each?orbit.
>?>?????Can?anybody?tell?me?how?to?get?the?kinetic?energy?for?each?orbit?
>?>?????Thank?you?very?much!
>?>?????I?use?qe-4.3.2.
>?
>?
>?Dear?Alan,
>?I?have?written?a?subroutine?that?does?something?similar;?I?can
>?immediately?tell?you?that?there?are?many?special?cases?to?keep?into
>?account?(gamma?only,?ultrasoft,?etc).?My?code?is?actually?still?missing
>?some?piece?and?it's?stored?in?my?computer?at?work.?If?you?are?interested
>?I'll?send?it?to?you?on?Monday?with?some?comments.
>?
>?bests
>?
>?
>?--?
>?Dr.?Lorenzo?Paulatto
>?IdR?@?IMPMC?--?CNRS?&?Universit??Paris?6
>?phone:+33?(0)1?44275?084?/?skype:?paulatz
>?www:??http://www-int.impmc.upmc.fr/~paulatto/
>?mail:?23-24/4?16?Bo?te?courrier?115,?4?place?Jussieu?75252?Paris?C?dex?5
>?_______________________________________________
>?Pw_forum?mailing?list
>?Pw_forum at pwscf.org
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--
?????
?????
????????????????2009?
?????+8615156059707
?????alanzs at mail.ustc.edu.cn
?????????????????????1??223?
?????230027
Alan?Zhang
Undergraduate
Department?of?Modern?Mechanics,?University?of?Science?and?Technology?of?China
Cellphone:+8615156059707
E-mail?address:?alanzs at mail.ustc.edu.cn
Address:?Room?1-223?West?Campus,?USTC,
No.433,?Huangshan?Road,
Hefei,?Anhui,?P.R.China
Zip?code:230027
