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ienna
imulation
ackage
b-initio
VASP the GUIDE
written by Georg Kresse and J¨urgen Furthm¨uller
Institut f¨ur Materialphysik,
Universit¨at Wien,
Sensengasse 8, A-1130 Wien, Austria
Vienna, April 15, 2009
This document can be retrieved from: http://cms.mpi.univie.ac.at/VASP/
Please check section 1 for new features
1
Introduction
VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations
using pseudopotentials or the projector-augmented wave method and a plane wave basis set. The approach imple-
mented in VASP is based on the (finite-temperature) local-density approximation with the free energy as variational
quantity and an exact evaluation of the instantaneous electronic ground state at each MD time step. VASP uses
efficient matrix diagonalisation schemes and an efficient Pulay/Broyden charge density mixing. These techniques
avoid all problems possibly occurring in the original Car-Parrinello method, which is based on the simultaneous
integration of electronic and ionic equations of motion. The interaction between ions and electrons is described by
ultra-soft Vanderbilt pseudopotentials (US-PP) or by the projector-augmented wave (PAW) method. US-PP (and
the PAW method) allow for a considerable reduction of the number of plane-waves per atom for transition metals
and first row elements. Forces and the full stress tensor can be calculated with VASP and used to relax atoms into
their instantaneous ground-state.
The VASP guide is written for experienced user, although even beginners might find it useful to read. The
book is mainly a reference guide and explains most files and control flags implemented in the code. The book also
tries to give an impression, how VASP works. However, a more complete description of the underlying algorithms
can be found elsewhere. The guide continues to grow as new features are added to the code. It is therefore always
possible that the version you hold in your hands is outdated. Therefore, users might find it useful to check the
online version of the VASP guide from time to time, to learn about new features added to the code.
Here is a short summary of some highlights of the VASP code:
• VASP uses the PAW method or ultra-soft pseudopotentials. Therefore the size of the basis-set can be kept
very small even for transition metals and first row elements like C and O. Generally not more than 100 plane
waves (PW) per atom are required to describe bulk materials, in most cases even 50 PW per atom will be
sufficient for a reliable description.
• In any plane wave program, the execution time scales like N
3
for some parts of the code, where N is the
number of valence electrons in the system. In the VASP, the pre-factors for the cubic parts are almost
negligible leading to an efficient scaling with respect to system size. This is possible by evaluating the non
local contributions to the potentials in real space and by keeping the number of orthogonalisations small.
For systems with roughly 2000 electronic bands, the N
3
part becomes comparable to other parts. Hence we
expect VASP to be useful for systems with up to 4000 valence electrons.
• VASP uses a rather “traditional” and “old fashioned” self-consistency cycle to calculate the electronic ground-
state. The combination of this scheme with efficient numerical methods leads to an efficient, robust and fast
scheme for evaluating the self-consistent solution of the Kohn-Sham functional. The implemented iterative
matrix diagonalisation schemes (RMM-DISS, and blocked Davidson) are probably among the fastest schemes
currently available.
• VASP includes a full featured symmetry code which determines the symmetry of arbitrary configurations
automatically.
• The symmetry code is also used to set up the Monkhorst Pack special points allowing an efficient calculation
of bulk materials, symmetric clusters. The integration of the band-structure energy over the Brillouin zone is
performed with smearing or tetrahedron methods. For the tetrahedron method, Bl¨ochl’s corrections, which
remove the quadratic error of the linear tetrahedron method, can be used resulting in a fast convergence
speed with respect to the number of special points.
• VASP runs equally well on super-scalar processors, vector computers and parallel computers. Presently sup-
port for the following platforms is offered:
– Pentium II, III, IV and Athlon based PC’s under LINUX
only the Portland group compiler and the Intel Fortran compiler are supported
(http://www.pgroup.com/ and ftp://ftp.pgroup.com/x86)
– DEC Alpha (TRUE 64, and Linux)
(for a performance profile of these machines have a look at the Section 3.8). In addition, makefiles for the
following platforms are supplied. Since we do not have access to most of these machines, support for these
platforms is usually not available (the value in brackets indicates whether is likely that VASP runs without
problems: ++ no problems excellent performance; + usually no problems; 0 presently unknown; - unlikely):
2
– IBM RS6000 (++)
– IBM-SP2 (++)
– SGI Power Challenge, Origin 2000, Origin 200 (+)
– Cray T3D and T3E (+)
– Cray vector machines (+)
– NEC vector machines (+)
– Fujitsu vector machines (0)
– HP (PA-RISC), and other models (0)
– SUN (-)
The following platforms are not well suited for the execution of VASP.
– SUN
For these platforms makefiles are distributed, but we can not offer help, if the compilations fails or if the
executable crashes during execution. Please do not order VASP if this is the only platform available to you.
CONTENTS 3
Contents
1 New features added 9
1.1 VASP.4.4 (for users upgrading from VASP.4.3) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.2 VASP 4.4.4 and VASP.4.4.5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3 VASP 4.5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.4 VASP 4.6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.5 VASP 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
2 VASP an introduction 12
2.1 History of VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.2 Outline of the structure of the program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.3 Tutorial, first steps . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
2.3.1 diamond . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
3 The installation of VASP 16
3.1 How to obtain the VASP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
3.2 Installation of VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
3.3 Compiling and maintaining VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.4 Updating VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
3.5 Pre-compiler flags overview, parallel version and Gamma point only version . . . . . . . . . . . . . . 20
3.5.1 single BLAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.5.2 vector . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.5.3 essl . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.5.4 NOZTRMM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.5.5 REAL
to DBLE (VASP.3.X only) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.5.6 NGXhalf, NGZhalf . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.5.7 wNGXhalf, wNGZhalf . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.5.8 debug . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.5.9 noSTOPCAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.5.10 F90
T3D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.5.11 MY
TINY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.5.12 avoidalloc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.5.13 pro loop . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.14 WAVECAR
double . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.15 MPI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.16 MPI CHAIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.17 use
collective . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.18 MPI BLOCK . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.19 T3D SMA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.5.20 scaLAPACK . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3.5.21 CRAY
MPP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3.6 Compiling VASP.4.X, f90 compilers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3.7 Performance optimisation of VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
3.8 Performance profile of some machines, buyers guide . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.9 Performance of serial code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.10 Performance of parallel code on T3D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
4 Parallelization of VASP.4 32
4.1 Fortan 90 and VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.2 Most important Structures and types in VASP.4.2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.3 Parallelization of VASP.4.x . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.4 Files in parallel version and serial version . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
4.5 Restrictions in VASP.4.X and restrictions due to parallelization . . . . . . . . . . . . . . . . . . . . . 34
CONTENTS 4
5 Files used by VASP 34
5.1 INCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
5.2 STOPCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
5.3 stdout, and OSZICAR-file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
5.4 POTCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
5.5 KPOINTS file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
5.5.1 Entering all k-points explicitly . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
5.5.2 Strings of k-points for bandstructure calculations . . . . . . . . . . . . . . . . . . . . . . . . . 38
5.5.3 Automatic k-mesh generation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.5.4 hexagonal lattices . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
5.6 IBZKPT file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
5.7 POSCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
5.8 CONTCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.9 EXHCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.10 CHGCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
5.11 CHG file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
5.12 WAVECAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.13 TMPCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.14 EIGENVALUE file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.15 DOSCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.16 PROCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
5.17 PCDAT file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
5.18 XDATCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
5.19 LOCPOT file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
5.20 ELFCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
5.21 PROOUT file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
5.22 makeparam utility . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
5.23 Memory requirements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
6 The INCAR File 48
6.1 All parameters (or at least most) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
6.2 Frequently used settings in the INCAR file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
6.2.1 Static calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
6.2.2 Continuation of a calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
6.2.3 Recommended minimum setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
6.2.4 Efficient relaxation from an unreasonable starting guess . . . . . . . . . . . . . . . . . . . . . 50
6.2.5 Efficient relaxation from a pre-converged starting guess . . . . . . . . . . . . . . . . . . . . . 51
6.2.6 Molecular dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
6.2.7 Making the calculations faster . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
6.3 NGX, NGY, NGZ and NGXF, NGYF, NGZF-tags . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
6.4 NBANDS-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
6.5 NBLK-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
6.6 SYSTEM-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
6.7 NWRITE-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
6.8 ENCUT-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
6.9 ENAUG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
6.10 PREC-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
6.11 ISPIN-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
6.12 MAGMOM-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
6.13 ISTART-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
6.14 ICHARG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56
6.15 INIWAV-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
6.16 NELM,NELMIN and NELMDL-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
6.17 EDIFF-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
6.18 EDIFFG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
6.19 NSW-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
6.20 NBLOCK and KBLOCK-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
6.21 IBRION-tag, NFREE-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
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