How to download and execute the code Vasp for atomic calculations?

To start learning the Vasp code we can use the version vasp.5.4.1. To download this version click on the foloowing link:

https://drive.google.com/open?id=0B-QmTukdEFfQOU5TSnh4ZVczNVk

Compiling the code

 Before compiling the code we need to install the following packages:

build-essential 

libopenmpi-dev 

libfftw3-dev 

libblas-dev 

liblapack-dev 

libscalapack-mpi-dev 

libblacs-mpi-dev

 To install the previous packages we use the commands:

sudo zypper install package           -------> for opensuse system

sudo apt-get install package           --------> for ubuntu system

 Edit the      file and the following lines:

VASPROOT=/home/atom-mol/soft/vasp.5.4.1/vasp.5.4.1/bin
export PATH=$PATH:$VASPROOT:
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/bin/iccvars.sh intel64
source /opt/intel/bin/ifortvars.sh intel64
source /opt/intel/mkl/bin/mklvars.sh intel64
source /opt/intel/impi/4.1.3.048/intel64/bin/mpivars.sh

/home/atom-mol/soft/vasp.5.4.1/vasp.5.4.1/bin -----> modify as for your case

To compile the code vasp using gfortran or ifort compiler we proceeds as follows:

tar -xvzf vasp.5.4.1.tar.gz
cd vasp.5.4.1

cp -v arch/makefile.include.linux_gfortran makefile.include ---> for gfortran 

cp -v arch/makefile.include.linux_ifort makefile.include   ----> for ifort

make all

If the compilation succeds the bin repertory will be full of 3 executable files.

Executing the code vasp

To execute the code Vasp we use the example of the oxygen atom.

required files INCAR, KPOINTS,POSCAR,POTCAR

–POTCAR pseudopotential file

generated by concatenation of individual POTCAR files from the data-base

–KPOINTS Brillouin zone sampling

describes which k-points are used

–POSCAR structural data

basis vectors and positions

–INCAR steering the calculations

> mkdir Oatom
put the files INCAR, KPOINTS, POSCAR and POTCAR in the repertory Oatom

https://drive.google.com/open?id=1gu_QKncGyX6vgz9jS0FBTkXylChzA_S9

> cd Oatom
/Oatom> ls
INCAR  KPOINTS  POSCAR  POTCAR 

/Oatom> vasp_gam

running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 using from now: INCAR    
 vasp.5.4.1 05Feb16 (build Feb 22 2019 13:34:35) gamma-only                    
 
 POSCAR found :  1 types and       1 ions
 scaLAPACK will be used
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: small aliasing (wrap around) errors must be expected
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.401551970624E+02    0.40155E+02   -0.11086E+03    14   0.324E+02
DAV:   2     0.215084107556E+02   -0.18647E+02   -0.18376E+02    28   0.312E+01
DAV:   3     0.949309188625E+00   -0.20559E+02   -0.20463E+02    21   0.690E+01
DAV:   4    -0.301708029145E+00   -0.12510E+01   -0.11406E+01    14   0.208E+01
DAV:   5    -0.313224606252E+00   -0.11517E-01   -0.11489E-01    14   0.216E+00    0.296E-01
DAV:   6    -0.314529039381E+00   -0.13044E-02   -0.66941E-03    28   0.570E-01    0.138E-01
DAV:   7    -0.314614061640E+00   -0.85022E-04   -0.56234E-05    14   0.976E-02
   1 F= -.31461406E+00 E0= -.16035174E+00  d E =-.308525E+00
 writing wavefunctions


Reference: https://www.vasp.at/vasp-workshop/slides/handsonI.pdf
                    https://cms.mpi.univie.ac.at/wiki/index.php/O_atom