[Wien] 2Doptimize.job

[Ghosh SUDDHASATTWA]

Hi Gerhard, 
It was indeed an error at the place which you were suspecting. Thanks
But it wasn't a typo error. As these lines are automatically generated by
the program in the 2Doptimize.job file, it was because of the longer file
name (Pu_Zr_hcp_metastable_2D) that the .clmsum extension had shifted to the
next line. 

Thanks again 
Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Thursday, May 13, 2010 8:18 AM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] 2Doptimize.job

Dear Gerhard, 
Thanks for the mail 
check that the \' s
in the lines following 
foreach i ( \
                                  case something__-8.0  \
                                 ...
                                  case something___8.0  \
 )
are all correct (check if there are tabs instead of spaces, or anything else
that does not belong there but is hidden)

Everything is ok 
set count = 1
set j = 0
 @ j = $j + 1
set jj = 1
foreach i ( \
                                      2D_V-10.0_COA_25.0 \
                                      2D_V-10.0_COA_26.0 \
                                      2D_V-10.0_COA_27.0 \
                                      2D_V-10.0_COA_28.0 \
                                      2D_V-10.0_COA_29.0 \
------
                                       2D_V_10.0_COA_61.0 \
                                       2D_V_10.0_COA_62.0 \
                                       2D_V_10.0_COA_63.0 \
                                       2D_V_10.0_COA_64.0 \
                                       2D_V_10.0_COA_65.0 \
   )
 echo "*******************************"
 echo $i
 echo "*******************************"

in some cases a line break appears for long file names in the
if (-e case something_opt_something.clmup &&  ! -z case
something_opt_something.clmup)
or other if(... ) lines
that causes  an Too many ('s error.

There are no line breaks 
if (-e Pu_Zr_hcp_metastable_2D.clmsum && ! -z Pu_Zr_hcp_metastable_2D
 .clmsum) then
   x dstart -super
 endif
 if (-e Pu_Zr_hcp_metastable_2D.clmup && ! -z Pu_Zr_hcp_metastable_2D
 .clmup  ) then
   x dstart -super -up
   x dstart -super -dn
 endif

as it appears in youre case after the
rm ....
line, I guess it is somewhere above that line,
did you check that the last ) after foreach ... is ok

It is ok 
#!/bin/csh -f
 #
 #Modify this script according to your needs
 unalias rm
 #
 # to reuse previous scf runs (without a new scf run) set answscf=y
 # and use the same "savename".
 # When you make modifications (RKmax, k-mesh, XC-potentials) choose
 # answscf=no and a new savename (eg. "_pbe_rk8_1000k").
 set answscf=y
 set savename=
 #
 set numbvcoa = `head -1 < numbvcoa`
 set numbcoa = $numbvcoa[2]
 #
 rm -f Pu_Zr_hcp_metastable_2D.Vconst*
 if !(-d Vconst$savename) then
    mkdir Vconst$savename
 endif
 if (-e Pu_Zr_hcp_metastable_2D.clmsum && ! -z Pu_Zr_hcp_metastable_2D
 .clmsum) then
   x dstart -super
 endif

Thanks 
[SuddhasattwaGhosh] 
Suddhasattwa 

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