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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Dr.Blaha, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I changed the run_phonon job file as per your suggestions which is shown
below <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>#!/bin/csh -f<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>#<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>set file=UZr2_phonon<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>#<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>foreach i ( 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 )<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> cd case_$i<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> echo running case_$i<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>#<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'># select other options if necessary<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>run_lapw -I -i 40 -cc 0.0001 -fc 0.1 -p<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>#<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'># select other save-name if necessary<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> save_lapw case_${i}_gga_rkm8.00_12000k<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> cd ..<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>end<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>However, this is the output which I got <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> stop error<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Fallback to compatibility mode with "old" save_lapw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and
struct files s<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>aved under case_17_gga_rkm8.00_12000k<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>running case_18<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>forrtl: severe (64): input conversion error, unit 8, file /group5/cg/sghosh/<st1:Sn
w:st="on">WIEN</st1:Sn><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Image PC Routine Line
Source<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 00000000005159B2 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 0000000000514944 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 00000000004CBE96 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 0000000000495FEF Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 00000000004958CC Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 00000000004AFECE Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 00000000004AD519 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 0000000000432661 MAIN__ 428
lapw0.F<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 0000000000403782 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>libc.so.6 000000347EC1D8A4 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>lapw0 00000000004036A9 Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>> stop error<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Fallback to compatibility mode with "old" save_lapw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and
struct files s<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>aved under case_18_gga_rkm8.00_12000k<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>It possibly suggests a typo error (I am not sure, just guessing) <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can you please help in this regard<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:10.0pt'>SUDDHASATTWA</span></font></st1:GivenName><font
size=2><span style='font-size:10.0pt'> <st1:Sn w:st="on">GHOSH</st1:Sn> </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Scientific Officer (D)</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Pyrochemical Process Studies Section </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Fuel Chemistry Division </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Chemistry Group </span></font><o:p></o:p></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:10.0pt'>Indira</span></font></st1:GivenName><font size=2><span
style='font-size:10.0pt'> <st1:Sn w:st="on">Gandhi</st1:Sn> Centre for Atomic
Research </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Kalpakkam </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Tamilnadu </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>603102 </span></font><o:p></o:p></p>
<p class=MsoNormal><st2:country-region w:st="on"><st2:place w:st="on"><font
size=2 face="Times New Roman"><span style='font-size:10.0pt'>India</span></font></st2:place></st2:country-region><font
size=2><span style='font-size:10.0pt'> </span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Phone: 91-44-27480500 (Ext:24283)</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Fax: 91-44-27480065</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span><o:p></o:p></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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