Re: [Wien] WIEN2k_14

2014-09-17 Thread Osama Yassin
Dear Prof Blaha and all Earlier I complied Wien2k-13.1 without any problem. But, when compiling Wien2k 14.1 everything went well except lapw1_mpi. I got the following message seclr4.o: In function `seclr4_': seclr4_tmp_.F:(.text+0x6bb): undefined reference to `pdsyevr_'

Re: [Wien] WIEN2k_14

2014-09-17 Thread Laurence Marks
Please check to see if your Scalapack includes the Version 2.0.X routines, see http://netlib.org/scalapack/scalapack-2.0.0 . Older versions may not have the robust representation in them. It may be simply a case of using a newer ifort mkl or scalapack. On Wed, Sep 17, 2014 at 8:48 AM, Osama

Re: [Wien] WIEN2k_14

2014-09-17 Thread Oleg Rubel
I faced a similar problem since my MKL is old. There is a new preprocessor variable mkl_scalapack. The work around was to add -Dmkl_scalapack to FPOPT. My FPORT look like this: FPOPT = $(FOPT) -DFFTW3 -I/home/dwillic1/software/fftw/3.3.3/intel-mvapich2-1.9/include -Dmkl_scalapack I hope this

Re: [Wien] WIEN2k_14

2014-09-17 Thread Osama Yassin
Dear Oleg,, Thank you for advice. It is working now. Osama On Wed, Sep 17, 2014 at 5:16 PM, Oleg Rubel oru...@lakeheadu.ca wrote: I faced a similar problem since my MKL is old. There is a new preprocessor variable mkl_scalapack. The work around was to add -Dmkl_scalapack to FPOPT. My FPORT

[Wien] WIEN2k_14

2014-09-08 Thread Peter Blaha
Dear wien2k users, After quite some struggle a new version, WIEN2k_14.1, has been released. It contains among others: - new versions of lapwso mpi-version, bug fixes), lapw0 (major changes and fixes, new XC-specification) lapw5 (new STM-mode) nmr w2web interface