Getting Started

Taking an typical examples of optimizing the diamond.

  1. Download the primitive cell of diamond (C.cif) and upload to Linux server.

  2. Use qvasp to transfer C.cif to POSCAR:

> ls
C.cif
> qvasp -c2p C.cif

Transfer done of  C.cif !

> ls
C.cif  C.vasp  POSCAR
> cat POSCAR
Transfer by qvasp
    1.0
    2.522100    0.000000    0.000000
    1.261050    2.184203    0.000000
    1.261050    0.728068    2.059286
  C
  2
  Direct
  0.000000  0.000000  0.000000
  0.250000  0.250000  0.250000

  1. Use qvasp to create INCAR, KPOINTS, POTCAR:

> qvasp -relax

  The INCAR for structure optimize was produced sucessufully

> qvasp -k

 The density of Brillouin zone is:  0.030 (2*PI/Angstrom)
 The k-mesh was calculated as: 16 16 16
 KPOINTS was created with k-kmesh: 16 16 16 due to the material dimension
 The dimension of material may be wrong and you could revise it manually

> qvasp -pbe C

 The POTCAR is produced successfully

 Lte's check it
   TITEL  = PAW_PBE C 08Apr2002

> ls
C.cif  C.vasp  INCAR  KPOINTS  POSCAR  POTCAR

Note

Users should revised the ISIF=3 in INCAR file, if users want to optimize lattice constant and atomic position simultaneously.

  1. Submit the job and use qvasp to check the status of job:

> subvasp
604.cluster.hpc.org
> qvasp
 -------------------------------------------------------------------------------------------------------
    604         vasp54         R    compute-0-5     /home/ywc/test
 -------------------------------------------------------------------------------------------------------

  1. Check the result of CONTCAR, or transfer CONTCAR to test.cif:

> ls
C.cif  CHGCAR   C.vasp  EIGENVAL  IBZKPT  KPOINTS  OSZICAR  PCDAT   POTCAR  vasp54.e604  vasprun.xml  XDATCAR
CHG    CONTCAR  DOSCAR  hosts     INCAR   log      OUTCAR   POSCAR  REPORT  vasp54.o604  WAVECAR
> qvasp -p2c CONTCAR

 Transfer structure from CONTCAR,Please waiting...
 Transfer it successfully!Please check test.cif!

> ls
C.cif  CHGCAR   C.vasp  EIGENVAL  IBZKPT  KPOINTS  OSZICAR  PCDAT   POTCAR  test.cif     vasp54.o604  WAVECAR
CHG    CONTCAR  DOSCAR  hosts     INCAR   log      OUTCAR   POSCAR  REPORT  vasp54.e604  vasprun.xml  XDATCAR

  1. Use Materials Studio or VESTA to virtualize test.cif:

_images/Diamond.png