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Adding a new dimension to DFT calculations of solids ...

Frequently asked Questions

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

This section will be updated regularly as questions of general interest are being asked.

Questions related to details on running the code and interpretations

How to select RMT radii?
How to select a good RKmax value (in case.in1)?
How to set RO ? (overcomming the "R0 for atom too big" warning)
KGEN: adding inversion ? shifting mesh ?

LAPW2 stops with QTL-B error
SCF cycle fails after a few iterations
x lapw2 -qtl crashes with "invalid character"
LAPW2 stops with error in FERMI
Negative FERMI-Energies ?

Minimization of forces
Construction of supercells
Charged cells
Calculations of cohesive or formation energies

Setup of antiferromagnetic calculations
Open-core treatment of 4(5)f electrons
EFG-explanations, EFG-switch in case.in2

DOS is calculated only up to a certain (low) energy
Warning about 'good atomic total energies' in lstart

Questions related to the installation of the code

Example of a WIEN2k support page for a computing center (including support for queuing systems)
Running WIEN2k in k-point- or mpi-parallel mode under queuing systems like SLURM, SGE, PBS or Loadleveler
Compiling WIEN2k on Linux and ifort (including compiler installation and tips for older versions) (including an external link provided by G.Fecher)
Some older (partly outdated) hints are:
Compiling WIEN2k under Linux using ifc (pgf90) and optimized libraries (not up to date anymore)
Compiling WIEN2k under REDHAT 9.0 (or other Linux versions with identical new clib) and Intel's ifc (v. 7.1)
Compilation on SUN systems
Compiling WIEN2k under Vast f90
Compiling WIEN2k with pgf90 (3.3-2) under Linux
Converting cases from pre-WIEN2k_03 style to WIEN2k_03 style (supporting more than 99 atoms/cell)

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©2001 by P. Blaha and K. Schwarz