Plot the charge densuty using p4vasp and other questions
Posted: Wed Jul 13, 2005 2:36 pm
Dear everyone
In the manual, the CHGCAR file contain the total charge density multiplied by the volume. when we use p4vasp visualizing the file, if charge density figure gived divide by the volume ?
When I want to copy the visualized graph or figure,how to realize it?
Also I relax the ions setting ICHARG=2 and LWAVE=.TRUE.in the INCAR file ,I obtain CHGCAR file and WAVECAR file .In order to my aim ,I first hope CHGCAR and WAVECAR file are written out,but in the future I should use them , therefore I relax the ions setting ICHARG=1 and LWAVE=.FALSE. in the INCAR file . Then I copy CONTCAR(the former relaxation) to POSCAR and make the static calculation setting ICHARG=2 , LWAVE=.TRUE.in the INCAR file, obtain the CHGCAR WAVECAR file and energy .But I find the energy ,CHGCAR,WAVECAR are not perfect uniform by comparing to them. Why? Despite differnce is tiny,can I do as the above?
Thanks for your help!!!
In the manual, the CHGCAR file contain the total charge density multiplied by the volume. when we use p4vasp visualizing the file, if charge density figure gived divide by the volume ?
When I want to copy the visualized graph or figure,how to realize it?
Also I relax the ions setting ICHARG=2 and LWAVE=.TRUE.in the INCAR file ,I obtain CHGCAR file and WAVECAR file .In order to my aim ,I first hope CHGCAR and WAVECAR file are written out,but in the future I should use them , therefore I relax the ions setting ICHARG=1 and LWAVE=.FALSE. in the INCAR file . Then I copy CONTCAR(the former relaxation) to POSCAR and make the static calculation setting ICHARG=2 , LWAVE=.TRUE.in the INCAR file, obtain the CHGCAR WAVECAR file and energy .But I find the energy ,CHGCAR,WAVECAR are not perfect uniform by comparing to them. Why? Despite differnce is tiny,can I do as the above?
Thanks for your help!!!