[kr@isise.rl.ac.uk: [Opium-talk] Problem with ps-wf plotting]

[Eric J. W. <ew...@pa...>]

Dear Keith, 

I am not having this problem, using your ti.param file and doing the
exact steps you say.

Does anyone else have this problem?

Could you tell me your machine type, whether you compiled from 
source or used an executable and which version of grace you
are using?

Furthermore, your log file is not complete.  Maybe there is some kind
of buffer flushing problem?

Eric


------------------------------------------------------------




Sometimes I find that Opium fails to plot any pseudowavefunctions after 
an apparently successful generation and test.  The file ti.plt_nl
is of zero length.  There are no apparent failure messages in the log file.

This happens when I invoke opium interactively

  opium ti.param ti.log

and issue

   all
   plot wp

interactively but NOT when I run non-interactively, viz

  opium ti.param ti.log all wp



I'm attaching the log and input files in case it's something specific
to my installation....

Keith Refson
-- 
Dr Keith Refson,
Building R3
Rutherford Appleton Laboratory
Chilton
Didcot                          kr AT isise		
Oxfordshire OX11 0QX            DOT nd DOT rl DOT ac DOT uk


[Atom]
Ti
7 
100  2.00  -
200  2.00  -
210  6.00  -
300  2.00  -
310  6.00  -
320  2.00  -
400  0.00  -

[Pseudo]
4 0.84 0.76 1.0 1.0 
opt

[XC]
lda                # lda[PZ] or gga[PBE]   

[Optinfo]
11.0 10 
11.0 10       
11.0 10    
11.0 10       
new

[KBdesign]
2

[Configs]
2 
#
300  2.00  -
310  6.00  -
320  2.00  -
400  2.00  -
#
300  2.00  -
310  6.00  -
320  1.00  -
400  0.00  -

[Grid]
1201  .0001 .013   # ngrid a[a.u.] b


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