unit in WAVECAR
Posted: Thu Aug 15, 2013 12:27 am
Dear all,
I transformed vasp WAVECAR to a real-space file and this file gives the coefficients of plan waves. Suppose there is only one wavefunction phi at Gamma point and the coefficients are c1, c2, c3, .... and suppose the occupation of this state is 1, so the charge density should be c1**2+c2**2+c3**2+....
Here is my question:
the CHGCAR file gives the charge density on every grid site and the total number of grid sites is Ngrid. Then summing over the values in CHGCAR and dividing the sum by Ngrid will give the total electrons, in this case, it means one electron. Neglecting other contributions of charge density, on every grid site, the charge density should be the same, in this case, the value on each grid site is c1**2+c2**2+c3**2+.... Then sum these values and divide the sum by Ngrid will give c1**2+c2**2+c3**2+..... I want to know if c1**2+c2**2+c3**2+.... equals to 1 ?? Or has some scaling?? Thanks for the help.
Jihui
I transformed vasp WAVECAR to a real-space file and this file gives the coefficients of plan waves. Suppose there is only one wavefunction phi at Gamma point and the coefficients are c1, c2, c3, .... and suppose the occupation of this state is 1, so the charge density should be c1**2+c2**2+c3**2+....
Here is my question:
the CHGCAR file gives the charge density on every grid site and the total number of grid sites is Ngrid. Then summing over the values in CHGCAR and dividing the sum by Ngrid will give the total electrons, in this case, it means one electron. Neglecting other contributions of charge density, on every grid site, the charge density should be the same, in this case, the value on each grid site is c1**2+c2**2+c3**2+.... Then sum these values and divide the sum by Ngrid will give c1**2+c2**2+c3**2+..... I want to know if c1**2+c2**2+c3**2+.... equals to 1 ?? Or has some scaling?? Thanks for the help.
Jihui