Dear Luis<div><br></div><div>Thank you for your kind guidance. Now it is working fine.</div><div><br></div><div>True Regards <br>M. Sajjad<br><div class="gmail_quote">On Tue, May 21, 2013 at 7:50 PM, Luis Ogando <span dir="ltr"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></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> It looks like you changed the $WIENROOT path in your .bashrc. </div><div>
After changing the files, you have to recompile (at least) SRC_lapw0, but you do not need to rerun userconfig_lapw if you did not change the directories where the new executables are located.</div>
<div> The easiest way is just to check in your .bashrc if the $WIENROOT variable contains the correct path to these executables (alternatively, just do echo $WIENROOT in the shell and check the "answer")</div>
<div> All the best,</div><div> Luis</div><div><br></div><div><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/21 Muhammad Sajjad <span dir="ltr"><<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Luis<div>I have done this job. this morning when i tried to run a simple SCF, an error occurred on pressing "x nn" 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<div><div><br><br><div class="gmail_quote">On Mon, May 20, 2013 at 8:50 PM, Luis Ogando <span dir="ltr"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></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,'courier new',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,'courier new',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(*)
"complex(kind=8) C(LDC1,LDC2,N3,2)" 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 "DWORK(*)"</pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin-bottom:0px;font-family:courier,'courier new',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,'courier new',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,'courier new',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><div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/20 Muhammad Sajjad <span dir="ltr"><<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>></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"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></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,'courier new',monospace">fft_modules.F.</span></div>
<div><span style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,'courier new',monospace"> All the best,</span></div><div><span style="line-height:19px;font-size:14px;white-space:pre-wrap;font-family:courier,'courier new',monospace"> Luis</span></div>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/18 Muhammad Sajjad <span dir="ltr"><<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>></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>> stop error<br><br> Can someone please help to overcome this problem?<br><br>Regards<br>M. Sajjad<br>
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