[Wien] setrlimit routine in Mac OS X platform

Hello, I'm trying to build the execution files on Mac OS X Lion platform with wien2k_12.1, gfortran, openblas, openmpi etc. then, I think that Mac OS X can't handle RLIM_INFINITY in setrlimit routine. so, I'd like to skip w2k_extend_limits() in W2kinit.F as below. *** ./SRC_hf/W2kinit.F.bak

[Wien] setrlimit routine in Mac OS X platform

Dear Laurence, thank you for your message. the gcc macro you pointed works well in my Mac OS X 10.7.4. please find the attached patch. Thanks again, with best regards, Tomo - Original Message - There should be W2kutils.c the lines #ifdef __APPLE__ limit.rlim_cur =

[Wien] Syntax error in array constructor (gfortran)

Dear Gavin, thank you for your reply. I agree and it might work well. but, I think it would be more favorable if source compatibility is kept in different compilers. Anyway, thanks again for your comments. With best regards, Tomo - Original Message - I think you have to modify the

[Wien] Syntax error in array constructor (gfortran)

Hello, I encountered the follwoing errors when compiling in SRC_hf with GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3. if there are any options of gfortran to avoid these errors, please advise. // gfortran -ffree-form -O2 -ffree-line-length-none -c calc_exhfvv_tmp_.F

[Wien] trouble with clmcopy.def

Hello, I found that clmcopy can't work well in version 12.1. it's because of clmcopy.def. so, please modify/update x_lapw as below. tasaka at theta:~/work/tmp/SRC$ diff x_lapw x_lapw.new 1688,1689c1688,1689 echo 17,'$file.vresp$ending$updn', 'old','formatted', 0 echo

[Wien] job submission script for grid engine

Hello, I wrote a simple script to submit wien2k's parallel job into grid engine queueing system. I suppose it works without errors, but I don't have a sufficient testing environment now(only single node). so, I would appreciate if anyone could check the following and fix if it 's wrong. Thanks

[Wien] way to confirm stable/transition structures

Hi, thank you for the detailed explanations. this is always the case which are well known although often omitted in simple textbooks. I am 99.8% certain that MSR1a will also not be trapped in a saddle point although there is currently no analytic proof of this. I agreed, it was a help to

[Wien] way to confirm stable/transition structures

Hello, In MINI calculation, a relaxed structure is depend on initial structure in general. so, sometimes it might arrive to the transition structure. for example, please find the attached structure file. for that case, how do we confirm the obtained structure whether transition or stable