Hi users
I want to know
1/ What is the unit of the figures in PARCHG file? is it (partial charge density)*V_{cell}?
2/ is the PARCHG calculated simply by taking square modulus of (corresponding) wavefunctions in WAVECAR? is the occupancy of the staes (wavefunctions) included?
Thanks
O. P. Vu
About data in PARCHG file
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opvu
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About data in PARCHG file
Last edited by opvu on Tue Feb 17, 2009 6:54 am, edited 1 time in total.
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admin
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About data in PARCHG file
1) the unit in PARCHG is electrons (charge density * the volume of the cell), you are correct.
2) the routines in pardens which decompose the charges were mainly written with the purpose to be able to see the orbital character of single states, therefore the weighting of the states is not always "correct":
-- the occupancies of the states are set to 1.0 if each band is calculated separately, or if the eigenvalue of the respective band
is in the defined energy range (EINT), and to 0.0 otherwise
-- unless all k-points are merged (LSEPK=.false.), the weight of each k-point is set to 1 (irrespective of its statistical weight in the BZ )
2) the routines in pardens which decompose the charges were mainly written with the purpose to be able to see the orbital character of single states, therefore the weighting of the states is not always "correct":
-- the occupancies of the states are set to 1.0 if each band is calculated separately, or if the eigenvalue of the respective band
is in the defined energy range (EINT), and to 0.0 otherwise
-- unless all k-points are merged (LSEPK=.false.), the weight of each k-point is set to 1 (irrespective of its statistical weight in the BZ )
Last edited by admin on Tue Feb 17, 2009 12:24 pm, edited 1 time in total.