I have used the lattice vectors under &CELL_PARAMETERS in the scf file
these lattice vectors were calculated using v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta)) equation
&CELL_PARAMETERS
17.039 0.0 0.0
0.0 13.096 0.0
0.0 0.0 12.017
I am not sure i defined it in the right in scf file! THANKS
Hello Merve Özcan
There are many methods to create an input for Quantum ESPRESSO, and inputs can be very confusing. Could you share what your unit cell is? This way, it's possible to determine how the input would look like.
Best regards,
Ricardo Tadeu
Ricardo Tadeu Maia many thanks! I have tried to calculation Y2SiO5 with monoclinic phase (space number 14) . Unit cell contain that 2 unique Y site, 1 unique Si site and 5 O site. I have defined some parameters in the scf file;
Also ı have determined atomic positions, and control etc.
&SYSTEM
celldm(1)= 17.039
celldm(2)= 1.453
celldm(3)= 1.393
celldm(5)= -0.287
degauss= 0.01
ecutrho= 600
ecutwfc= 60.0
ibrav= -12
nat= 8
ntyp= 3
occupations = "smearing"
smearing = "mp"
&CELL_PARAMETERS {bohr}
17.039 0.0 0.0
0.0 13.096 0.0
-3.603 0.0 12.017
K_POINTS {automatic}
4 5 5 0 0 0
Merve Özcan , try this input. I created it using the software EXPO2014
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