[Wien] Problem with wien2k 11

2012-06-29 Thread Ghosh SUDDHASATTWA
You can see the OPTIONS file. It works very well for me. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/080/mkl/lib/em64t -pthread current:D

[Wien] Problem with wien2k 11

2012-06-28 Thread Jameson Maibam
Dear Prof. Blaha, I have installed wien2k11 in my dell core2duo laptop with composer xe 11 update 9 (l_fcompxe_intel64_2011.11.339_1). I can sucessfully run TiC, VC, ScC and similar compounds in fcc structure. But when I tried to calculate ZrO2 in monoclinic structure I got the following error:Z

[Wien] Problem with wien2k 11

2012-06-28 Thread Peter Blaha
You have to read the mailing list and search it for such problems. It was addressed several time recently: Most likely (unless you do something else wrong) it is the version of ifort. As far as we know, the last stable release is: composerxe-2011.3.174 More recent versions are all more or less wr

[Wien] problem with wien2k 11

2012-06-25 Thread Jameson Maibam
Dear wien2k users and developers, I have successfully compiled wien2k 11 in my hp pavilion core i3 desktop. I have used intel fortran composer_xe_2011_sp1.9.293. but when I tried to run TiC I got the following error message: cycle 1 (Mon Jun 25 15:49:58 IST 2012) (40/99 to go) > lapw0