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<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>Dear all:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>
Recently I am focusing the doping using supercell. I used test material
GaAs(216_F-43m) to create a supercell: 2*2*2.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>After replaced one As
with P and initiated with no problem. I ran the run_lapw, but the programs
stopped in the first iteration and gave the message:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>cat: No match.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>In gaas.dayfile<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>on reed with PID 14149<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>
start (Mon May 8 17:04:27 JST 2006)
with lapw0 (20/20 to go)<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'> cycle
1 (Mon May 8 17:04:27 JST 2006) (20/20 to
go)<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>> lapw0
-p (17:04:27) starting parallel lapw0 at Mon May 8
17:04:27 JST 2006<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>--------<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>running lapw0 in single
mode<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>Segmentation fault (core
dumped)<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>** lapw0 crashed!<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>In lapw0.error<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>** Error in
Parallel lapw0<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>** lapw0 STOPPED at
Mon May 8 17:05:04 JST 2006<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>** check ERROR
FILES!<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>I noted that only
gaas.scf0, gaas.output0, core were generated. But no gaas.vsp and gaas.vns.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>I use the WIEN2k_05. and
compile options are:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>. -FR -mp1 -w -pad -ip
-unroll0 -DINTEL_VML<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>-Vaxlib -static -lcxa
–pthread<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>-L
/opt/intel/mkl72cluster/lib/64 -lmkl_lapack -lmkl_ipf -lmkl_solver –lguide<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>My .machines file is:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>1:reed<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>1:reed<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>1:rs01<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>1:rs01<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>granularity:1<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>My script limit results:<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>cputime
unlimited<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>filesize
unlimited<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>datasize
unlimited<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>stacksize
8192 kbytes<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>coredumpsize
unlimited<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>memoryuse
unlimited<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>descriptors
1024<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>memorylocked
unlimited<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>maxproc
8127<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>openfiles
1024<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>I have checked the
archives and got no information.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>Any hints will be
welcome.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>Thank you very much.<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'>Hao<o:p></o:p></span></font></p>
<p class=MsoNormal style='layout-grid-mode:char'><font size=2 face=Arial><span
lang=EN-US style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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