[Pw_forum] Relationship between pseudo-charge and wave function

Paolo Giannozzi giannozz at nest.sns.it
Fri Jun 13 14:01:20 CEST 2003


> I plotted |psi(r)|^2 already.However, I want to know the phase information
> of wavefunctions additionally. That's the reason I asked.

this is implemented in the version under development:
   lsign       if true and k point is Gamma, save |psi|^2 sign(psi)
You can download it using anonymous cvs (see attached instructions)

> Do you mean that the ploting "real" wave functions with 
> ultrasoft PP is not implemented in "pw.x" but in "ASAFSIW" now?
> If it is, could I get "ASAFSIW" ?

the code for all-electron wavefunction reconstruction is almost,
but not yet, ready. When it will be ready (I hope soon), it will be 


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
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The current version is available using anonymous CVS. 
Define environmental variables:
   setenv CVS_RSH ssh
   setenv CVSROOT :pserver:cvsanon at democritos.sissa.it:/home/cvs
(tcsh/csh) or
   export CVS_RSH=ssh
   export CVSROOT=:pserver:cvsanon at democritos.sissa.it:/home/cvs
(sh/bash). Then:
   cvs login
(password: cvsanon). For the first code download:
   cvs co O-sesame
for the entire repository (the code appears in directory O-sesame/).
Alternatively, "cvs co pwscf", or "cp", or "fpmd" will download only
PWscf, CP, FPMD, respectively, in directories with the same name.
For updating the code to the current version:
   cvs update -d
in the directory containing the distribution.

PLEASE NOTE: re-run "./configure" if files have been moved/added/removed
since the last checkout, otherwise "make" may not work properly due to
obsolete or missing dependencies. Do not blindly re-use a "make.sys" file
from a preceding version: it may no longer work.

PLEASE ALSO NOTE: the development version may not work properly, and
sometimes not even compile properly. Use at your own risk.

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