On Mon, Jul 20, 2020 at 12:25 AM Nicola Marzari wrote:
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> I think the syntax is not correct - you can only specify (in curly
> parentheses} alat/bohr/angstrom for cell paramters,
Though the suggested format in the official document is as follows:
CELL_PARAMETERS { alat | bohr | angstrom }
I think the syntax is not correct - you can only specify (in curly
parentheses} alat/bohr/angstrom for cell paramters, but then you need to
specify (if you choose {alat}) the actual value of A in angstrom in
Read carefully the instructions at:
hello
I try to to do SCF calculation after VC-relax, but when I copy past the
final coordinates [CELL_PARAMETERS and ATOMIC_POSITIONS] from the output
of VC-relax to SCF input file, with ibrav=0. It give this error.
%%
Error in
