WIEN2k-FAQ:

©2001 by P. Blaha, K. Schwarz and J. Luitz

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At present the ifort compiler from Intel, together with their mkl-library (for BLAS, LAPACK and SCALAPACK) is the recommended option for compilation of WIEN2k. We supply various templates and linking options for the different ifort compiler versions with the latest WIEN2k-version. Still problems can occur due to either very old compiler/mkl-versions or a very recent one, not yet supported. In addition they can differ due to 32 or 64 bit versions, different mpi-installation,.... Unfortunately, Intel seems to change the names of their libraries from version to version, thus the most recent ifort version may not be supported yet.

• Intel provides an "Intel® Math Kernel Library Link Line Advisor" for their latest version.
• G.Fecher provided an extra link-page for WIEN2k
• Some hints when compilation errors occur due to old ifort/mkl versions:
  • W2kinit.F: older mkl versions do not have "mkl_vml.fi". Comment the lines with "include 'mkl_vml.fi'" and "oldmode = vmlsetmode( IOR(VML_HA, VML_DOUBLE_CONSISTENT) )".
  • SRC_lapw1: hamilt.F: the routine vzcis might not be present in old mkl. Comment this line and uncomment all lines containing "help_tmpcos"
  • SRC_lapw2: cfft3.F and gaunt.f: in older ifort versions "functions sqrt, cos,.. are not allowed in PARAMETER statements". Comment them out and uncomment older DATA statements.
  • SRC_mixer: similar problems as in lapw1, but no fix included in the code. Revome -DINTEL_VML from the Makefile.