Dear WIEN2k users, 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.
To check the program, ran NiO 2x2x2 supercell. init_lapw went well, and upon running runsp_lapw, got the following output: # runsp_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END syntax error on line 1 stdin STOP LAPW2 END syntax error on line 1 stdin STOP CORE END STOP CORE END STOP MIXER END Sending nohup output to nohup.out. hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END syntax error on line 1 stdin STOP LAPW2 END syntax error on line 1 stdin STOP CORE END STOP CORE END STOP MIXER END Sending nohup output to nohup.out. hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END syntax error on line 1 stdin STOP LAPW2 END syntax error on line 1 stdin STOP CORE END STOP CORE END STOP 1 > stop error 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: Error in MIXER Also , the NiO.output2up/dn files have the line 'no read error', and NiO.outputm says the following: DGEEV : 2538-2099 End of input argument error reporting. For more information, refer to Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904). DGEEV : 2538-2604 Execution terminating due to error count for error number 2099. Finally, the dayfile reveals the following error: error: command /usr/bin/WIEN2k/12.1/mixer mixer.def failed 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. I look forward to hearing suggestions. Sincerely, Oliver Albertini -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130319/c2c008b7/attachment.htm>