[Wien] Problems with Optimize (V, c/a)

[strutza at bgumail.bgu.ac.il]

Hello WIEN2k users,

 

I am trying to use option "Optimize volume or c/a-ratio"

But I get error in lapw1. I am not sure in which step of the operation I have a problem, so here are some relevant files: 

 

(1):

Commandline: x optimize -up 

Program input is: "1 1 -10,-5,0,+5,+10% " 

 

 ********************************************

   GENERATES STRUCT-FILES AND optimize.job

 PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:

 

 [1]  VARY VOLUME with CONSTANT RATIO A:B:C

 [2]  VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)

 [3]  VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

 [4]  VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)

 

 ********************************************

 

 NUMBER OF STRUCTURE CHANGES ?

 PLEASE ENTER VALUE  1 (IN %)  

 FeAl111r2.89dum_vol_-10.0.struct                                                

 5.272837791011074 5.272837791011074 5.272837791011074

 Now run   optimize.job

0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w

 

(2):edit optimize.job:

 

#!/bin/csh -f

 #   Modify this script according to your needs: 

 #      Uncomment one of the lines ...

 #      Change run_lapw to runsp_lapw or use different convergence criterium

 #      Change save_lapw -d XXX

foreach i ( \

                               FeAl111r2.89dum_vol_-10.0  \

 )

     cp  $i.struct FeAl111r2.89dum.struct

 #    cp  $i.clmsum FeAl111r2.89dum.clmsum

 #    x dstart

 #    run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm

     run_lapw -ec 0.0001

     set stat = $status

     if ($stat) then

        echo "ERROR status in" $i

        exit 1

     endif

     save_lapw  $i

 #    save_lapw  -f -d XXX $i

 end

 

(3):Inthis stage I got an error

 

Commandline: optimize.job

Program input is: "" 

 

cd /users/solid2/angelica/WN03/FeAl111r2.89dum; echo ''|optimize.job >/users/solid2/angelica/WN03/FeAl111r2.89dum/STDOUT 2>&1 &

 

 

(4):The file case.lapw1.error is:

 

'INILPW' - can't open unit: 18                                                

 'INILPW' -        filename: FeAl111r2.89dum.vsp                               

 'INILPW' -          status: old          form: formatted                      

 'LAPW1' - INILPW aborted unsuccessfully.

 

 

Please, if some one sees the problem, help me.

 

Thanks in advance 

Angelica