Dear Luis<div>I have done this job. this morning when i tried to run a simple SCF, an error occurred on pressing &quot;x nn&quot; in initial calculations, and the error is </div><div><br></div><div>  sh: line 22: x: command not found </div>
<div><br></div><div>DO you know what the problem is? </div><div><br></div><div>Thank you.</div><div>Regards<br><br><div class="gmail_quote">On Mon, May 20, 2013 at 8:50 PM, Luis Ogando <span dir="ltr">&lt;<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Sajjad,<div><br></div><div>   No problem ! The message is :</div><div><br></div><div>---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>

<div><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin-bottom:0px;font-family:courier,&#39;courier new&#39;,monospace;margin-top:0px;word-wrap:break-word">The situational problem with the fftpack routine might be due to some 
inconsistency in the array usage.  Maybe Prof. Blaha can provide or 
confirm whether the fix below works properly.</pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin-bottom:0px;font-family:courier,&#39;courier new&#39;,monospace;margin-top:0px;word-wrap:break-word">
Lines 392-294 in SRC_lapw0/fft_modules.F:

     real(kind=8) :: DWORK(:)
     complex(kind=8) :: CWORK(:)
     complex(kind=8) :: C(LDC1,LDC2,N3,2)

Lines 21-22 in SRC_lapw0/vresp.F:

     DOUBLE PRECISION   DWORK(:)
     COMPLEX*16               CWORK(:)

It runs without error with the following changes.

Lines 392-293 in SRC_lapw0/fft_modules.F:

     real(kind=8)         DWORK(*)
     complex(kind=8) CWORK(*)

   &quot;complex(kind=8) C(LDC1,LDC2,N3,2)&quot; needed too??

Lines 21-22 in SRC_lapw0/vresp.F:

     DOUBLE PRECISION   DWORK(*)
     COMPLEX*16               CWORK(*)

as the subroutine in SRC_lapw0/fftpack_helpers.f has &quot;DWORK(*)&quot;</pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin-bottom:0px;font-family:courier,&#39;courier new&#39;,monospace;margin-top:0px;word-wrap:break-word">
<span style="color:rgb(34,34,34);font-family:arial;font-size:small;line-height:normal;white-space:normal">---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</span><br>

</pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin-bottom:0px;font-family:courier,&#39;courier new&#39;,monospace;margin-top:0px;word-wrap:break-word"><span style="color:rgb(34,34,34);font-family:arial;font-size:small;line-height:normal;white-space:normal"><br>

</span></pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin-bottom:0px;font-family:courier,&#39;courier new&#39;,monospace;margin-top:0px;word-wrap:break-word"><span style="color:rgb(34,34,34);font-family:arial;font-size:small;line-height:normal;white-space:normal">   Luis</span></pre>

</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/20 Muhammad Sajjad <span dir="ltr">&lt;<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>&gt;</span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi Luis<div><br></div><div>thank you. but this link it not running? is it right?<div><div><br><br><div class="gmail_quote">On Mon, May 20, 2013 at 8:30 PM, Luis Ogando <span dir="ltr">&lt;<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>&gt;</span> wrote:<br>


<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Sajjad,<div><br></div><div>   Please see :  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html</a></div>



<div><br></div><div>   In my case, the changes in vresp.F gave rise to compilation errors, but my problem was solved changing only <span style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,&#39;courier new&#39;,monospace">fft_modules.F.</span></div>



<div><span style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,&#39;courier new&#39;,monospace">  All the best,</span></div><div><span style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,&#39;courier new&#39;,monospace">             Luis</span></div>



</div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/18 Muhammad Sajjad <span dir="ltr">&lt;<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>&gt;</span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">


<div><div>
Dear WIen2k users<br><br>I am using Wien2k 12 version<br>I am performing mBj calculations. In the last step when I give the 


        
        
        
        command<br><font face="Liberation Serif, serif">runsp_lapw -cc 0.00001 -in1new 2 -i 100<br><br></font> 


        
        
        
        The following error appeared.<br><br>[msajjad@msajjad SCF1]$ <font face="Liberation Serif, serif">runsp_lapw -cc 0.00001 -in1new 2 -i 100</font><br> LAPW0 END<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>




Image              PC                Routine            Line        Source             <br>lapw0              0000000000404BF6  c3fft_1_                  119  fftpack_helpers.f<br>lapw0              0000000000412829  fftpack_mp_c3fft_         397  fft_modules.F<br>




lapw0              000000000047E542  vresp_                    106  vresp.F<br>lapw0              0000000000493E18  xcpot3_                   147  xcpot3.F<br>lapw0              000000000044BF0E  MAIN__                   1935  lapw0.F<br>




lapw0              00000000004038EC  Unknown               Unknown  Unknown<br>libc.so.6          00000034BF01ECDD  Unknown               Unknown  Unknown<br>lapw0              00000000004037E9  Unknown               Unknown  Unknown<br>




<br>&gt;   stop error<br><br> Can someone please help to overcome this problem?<br><br>Regards<br>M. Sajjad<br>

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