<div dir="ltr"><font size="4">Dear WIEN2k users, </font><div><font size="4"><br></font></div><div style><font size="4">I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to make some changes to SRC's in order to finish the compilation. These were mostly issues with xlf like syntax. 9.2 was the most recent version before this.</font></div>
<div style><font size="4"><br></font></div><div style><font size="4">To check the program, ran NiO 2x2x2 supercell.</font></div><div style><font size="4">init_lapw went well, and upon running runsp_lapw, got the following output:</font></div>
<div style><br></div><div style><div># runsp_lapw </div><div>hup: Command not found.</div><div>STOP LAPW0 END</div><div>STOP LAPW1 END</div><div>STOP LAPW1 END</div><div>STOP LAPW2 END</div><div>syntax error on line 1 stdin</div>
<div>STOP LAPW2 END</div><div>syntax error on line 1 stdin</div><div>STOP CORE END</div><div>STOP CORE END</div><div>STOP MIXER END</div><div>Sending nohup output to nohup.out.</div><div>hup: Command not found.</div>
<div>STOP LAPW0 END</div><div>STOP LAPW1 END</div><div>STOP LAPW1 END</div><div>STOP LAPW2 END</div><div>syntax error on line 1 stdin</div><div>STOP LAPW2 END</div><div>syntax error on line 1 stdin</div><div>STOP CORE END</div>
<div>STOP CORE END</div><div>STOP MIXER END</div><div>Sending nohup output to nohup.out.</div><div>hup: Command not found.</div><div>STOP LAPW0 END</div><div>STOP LAPW1 END</div><div>STOP LAPW1 END</div><div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div><div>STOP LAPW2 END</div><div>syntax error on line 1 stdin</div><div>STOP CORE END</div><div>STOP CORE END</div><div>STOP 1</div><div><br></div><div>> stop error</div><div>
<br></div><div><br></div><div style><font size="4">I ran a few more times with '-NI' and got a few more cycles out. The energies are reasonable in comparison with other machines. in mixer.error, the following was printed:</font></div>
<div style><br></div><div style>Error in MIXER</div><div style><br></div><div style><font size="4">Also , the NiO.output2up/dn files have the line 'no read error', and NiO.outputm says the following:</font></div><div style>
<br></div><div style><div>DGEEV : 2538-2099</div><div>End of input argument error reporting. For more information, refer to</div><div>Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904).</div><div>
<br></div><div>DGEEV : 2538-2604</div><div>Execution terminating due to error count for error number 2099.</div><div><br></div><div style><font size="4">Finally, the dayfile reveals the following error:</font></div><div style>
<br></div><div style>error: command /usr/bin/WIEN2k/12.1/mixer mixer.def failed<br></div><div style><br></div><div style><font size="4">mixer was the last program that I compiled, and I had to install a 64-bit version of LAPACK to make this work, since the routines dggglm and dgelsy were coming back as undefined symbols.</font></div>
<div style><font size="4"><br></font></div><div style><font size="4">I look forward to hearing suggestions. </font></div><div style><font size="4"><br></font></div><div style><font size="4">Sincerely, <br><br>Oliver Albertini</font></div>
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