[Wien] Error in Lapw1 using mBJ
It could be that this problem occurs because the potential is crazy. For the moment, what I can suggest is to check that the setup of the mBJ calculation was done correctly. Also, try to see what does happen if you start the mBJ calculation with case.clmsum (and case.clmup/dn) from a previous PBE calculation. On Thu, 10 May 2012, Masood Yousaf wrote: Thank you for your responce. It happens at first iteration also When I choose the reduction to 5% then the file is executed successfully with the same parameters . Kindly suggest me what to do ? Ragards Masood From: tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday, May 10, 2012 9:52 PM Subject: Re: [Wien] Error in Lapw1 using mBJ When does it occur? Directly at the 1st iteration or later? On Thu, 10 May 2012, Masood Yousaf wrote: Dear Users I am having problem in executing a file with mBJ. Fallowing error comes in Lapw1. Kindly guide me how to correct this error Error in LAPW1 ?'SELECT' - no energy limits found for L= 0??? ?'SELECT' - E-bottom -200.0?? E-top -200.0??? Thank you all Masood ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] lapw2 error
I work on supercell.when i optimize the cell's volume , the following error appears: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 51.69435 'FERMI' - ENERGY OF UPPER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 51.69438 'FERMI' - ADD 51.03704 'FERMI' - SOS 0..........000 'FERMI' - NOS ** what means ?? can you help me please thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120511/38168424/attachment.htm
[Wien] lapw2 error
Either NUME in SRC_lapw1/param.inc is too small ??? Or change the k-mesh or the FERMI method (TEMPS) Am 11.05.2012 13:45, schrieb ben amara imen: I work on supercell.when i optimize the cell's volume , the following error appears: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 51.69435 'FERMI' - ENERGY OF UPPER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 51.69438 'FERMI' - ADD 51.03704 'FERMI' - SOS 0..........000 'FERMI' - NOS ** what means ?? can you help me please thanks in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Wienncm
Dear All, I have compiled the code Wienncm in my machine with the following options: SYSTEM: generic COMPILER : ifort COMPILERC : cc parallel_options : setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Compiler options, BLAS and LAPACK :O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide There was no compilation error detected. I used same options to compile Wien2k as well (which is running properly). In order to check the executables I am doing a scf calculation for one of the system given in the example (febcc). I used the .struct and .inncm files as given in the example directory. I used the command runncm -cc 0.0001 -p. lapw0 executes properly, however lapw1 gives the error: (1) in febcc.dayfile: lapw1 -ncm -p (11:51:51) starting parallel lapw1 at Fri May 11 11:51:51 EDT 2012 - starting parallel LAPW1 jobs at Fri May 11 11:51:51 EDT 2012 running LAPW1 in parallel mode (using .machines) 5 number_of_parallel_jobs ** LAPW1 crashed! 3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w stop error (2) In lapw1.error: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012 ** check ERROR FILES! I tried to the same calculation for other systems too, but received the same error. Please help me to resolve this issue. Thank you, Hena Das -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120511/3c3d6488/attachment.htm
