Good Morning Everybody,
I need some help withthe interpretation of vc-relax output and conversion from alat to bohr I want to do vc-relax calculation for a monoclinic system but i decide to start with silicon a face-centered cubic system to understand the concept of vc-relax properly I tried vc-relax forsilicon and i got the following output Begin Final Coordinate New Unit Cell volume =276.90769au^3 CELLPARAMETERS(alat=10.60660172) -0.487685488 -0.000000000 0.487685488 0.000117363 0.487685488 0.487685488 -0.487685488 0.487685488 -0.000000000 ATOMICPOSITIONS(alat) si -0.035697193 -0.035697193 -0.035697193 si 0.208182292 0.208182292 0.208182292 Endof Final coordinate Myinput file has ibrav=0 nat=2 ntyp=2 CELLPARAMETER cubic -7.5000 0.0000 7.5000 0.0000 7.5000 7.5000 -7.5000 7.5000 0.0000 How exactly do we derive our celldm(1) and how do we convert to bohr Do we need to convert the atomic position from alat to Bohr or Angstrom must i use bohr as the unit of CELL PARAMETERS or i can use Angstrom and declare it as CELL PARAMETER(angstrom) Agbaoye Ridwan Olamide Federal University of Agriculture, Abeokuta M.Sc.(in view) agbaoyerid...@yahoo.com
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