[Wien] mbj on Diamond

2010-10-25 Thread Peter Blaha
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[Wien] Gd5Si4 calculations freeze

2010-10-25 Thread Peter Blaha
The scf1 files look absolutely ok. However, previously you reported: the calculations freeze; now you report a: forrtl: severe (174): SIGSEGV, segmentation fault occurred Stack trace terminated abnormally. without any further debugging output. (Did you compile with -traceback ??) I'd suggest

[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')

2010-10-25 Thread Maxim Rakitin
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[Wien] mbj of Diamond

2010-10-25 Thread Saeid Jalali
Dear Peter, Thank you for your reply and valuable comment. I replaced the latest brj.f. This time the segmentation fault occurred at line 103 of the brj.f. As soon as I received your following comment on ir, then I removed all the references to ir from the latest brj.f. I tested the diamond. I am

[Wien] mbj of Diamond

2010-10-25 Thread Peter Blaha
lapw0 -grr uses case.in0_grr and this should have option 50 Option 50 does not call subroutine brj Am 25.10.2010 11:30, schrieb Saeid Jalali: Dear Peter, Thank you for your reply and valuable comment. I replaced the latest brj.f. This time the segmentation fault occurred at line 103 of

[Wien] mbj of Diamond

2010-10-25 Thread Saeid Jalali
After 2.5 hours the lapw0 -grr has finished its work, and now lapw0 is running. Yes, we set the option to 50 in case.in0_grr: TOT 50(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) R2V IFFT (R2V) 144 144 1442.00min IFFT-parameters, enhancement factor And to 28 in case.in0 TOT

[Wien] MAE of Co hcp

2010-10-25 Thread Bin Shao
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[Wien] *** SPAM *** [5.7] Re: mbj of Diamond

2010-10-25 Thread Saeid Jalali
Dear Peter and Martin, Now, this is the end of evening here, and the time is apt to report to the mailinglist. The speed problem was due to our system. I am very pleased, to inform you that the mbj is now running at third cycles (up to now) on our case with no problem. We are eagerly waiting for

[Wien] necessary modification to brj.f90

2010-10-25 Thread Mohamad Monazam
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[Wien] spin orbit calculation (problem with Wien2k_10)

2010-10-25 Thread Mahmoud Farout
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