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The Vienna Ab initio Simulation Package (VASP) is a program for performing electronic structure calculation. It is commonly used in the physics and materials science communities.


AbiskoHPC2Ncapability resource of 153 TFLOPS with full bisectional infiniband interconnect
AkkaHPC2Ncapability cluster resource of 54 TFLOPS with infiniband interconnect
BedaC3SEthroughput cluster resource
KappaNSCthroughput cluster resource of 26 TFLOPS
LindgrenPDCCray XE6 capability cluster with 305 TFLOPS peak performance
MatterNSCcluster resource of 37 TFLOPS dedicated to materials science
TriolithNSCCapability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

In general, VASP can be built from the unmodified source code using Intel's Fortran compiler (for x86-64) or IBM's XL Fortran compiler (for PPC). Use of other compilers may require modification of the source code.


License: Requires license.

VASP is not a "free" software. A valid VASP license is required to be allowed to use it, even for centre provided installations. Access to the VASP source code is included in the license.


These experts have registered specific competence on this subject:

  FieldAE FTEGeneral activities
Diana Iusan (UPPMAX)UPPMAXComputational materials science
Performance tuning
50Compilation, performance optimization, and best practice usage of electronic structure codes.
Weine Olovsson (NSC)NSCComputational materials science90Application support, installation and help


  • Main web page. News about bug fixes and general information about VASP.
  • VASP online manual. Find out what all those INCAR keyword means, what their default values are, etc. Reading is highly encouraged.
  • The VASP forum. For discussing "tricks of the VASP-trade", which knobs to turn, why results look strange, etc. To be able to post questions, you have to be registered and you need a VASP license.
  • Instructions for using VASP at PDC