quantum espresso input file

[eamo...@unir.br]

Dear all,

i have a question regarding the input file of Quantum espresso when used with CALYPSO. Should the pw_inout contain, CELL_PARAMETERS and atomic position or should it be exactly like Example 2 (for As)

"/
 &ELECTRONS
            electron_maxstep  =  70  ,
                    conv_thr  =  1.0d-7  ,
             diagonalization   =   'david'   ,  
 /
 &IONS
 /
 &CELL
   cell_dynamics = 'damp-w' ,
   press = 0.00 ,
   wmass =  0.00700000  ,
 /
ATOMIC_SPECIES
   As   74.90000  As.pz-bhs.UPF  "

Thanks in advance

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[Виктор Александрович Алексеев]

Hello, i tried to add CELL PARAMETERS to my template pw_input files, but the code didn't work. I noticed that pwscf.py code (which should generate input files for optimization after each generation) adds CELL PARAMETERS by itself, therefore CELL PARAMETERS card doubles add Quantum ESPRESSO calc doesn't work. I solved the problem simply by defining my structure without CELL PARAMETERS, using ibrav=12 instead of ibrav =0. a b c parameters can be obtained as explained in pw.x manual.

понедельник, 24 октября 2022 г. в 09:17:01 UTC+7, eamo...@unir.br:

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