dear Poonam,
it would be helpful if you describe the meaning of each term in the
input for those not familiar with POSCAR format..
as for QE this is described, for instance, in
https://www.quantum-espresso.org/Doc/INPUT_PW.html
best
stefano
On 06/05/20 07:13, Poonam Kaushik wrote:
Dear all,
I want to convert a POSCAR file into the QE input file. I would be
very grateful if somebody helps or give suggestions.
Fe1 S1
1.0000000000000000
5.9487492159093023 -0.0000000000000000 -0.0000000000000000
-2.9743746079546511 5.1517679417117126 0.0000000000000000
-0.0000000000000000 0.0000000000000000 11.7211034581915818
Fe S
12 12
Direct
0.3954866316692124 0.0721204949184797 0.1217724210678790
0.9278795160815250 0.3233661487507409 0.1217724210678790
0.6766338512492591 0.6045133683307876 0.1217724210678790
0.3954866316692124 0.0721204949184797 0.3782275859321179
0.9278795160815250 0.3233661487507409 0.3782275859321179
0.6766338512492591 0.6045133683307876 0.3782275859321179
0.0721204949184797 0.3954866316692124 0.8782275859321180
0.3233661487507409 0.9278795160815250 0.8782275859321180
0.6045133683307876 0.6766338512492591 0.8782275859321180
0.0721204949184797 0.3954866316692124 0.6217724140678820
0.3233661487507409 0.9278795160815250 0.6217724140678820
0.6045133683307876 0.6766338512492591 0.6217724140678820
-0.0000000000000000 -0.0000000000000000 0.0000000000000000
-0.0000000000000000 -0.0000000000000000 0.5000000000000000
0.3333333429999996 0.6666666870000029 0.0251416953082458
0.3333333429999996 0.6666666870000029 0.4748582936917498
0.6666666870000029 0.3333333429999996 0.9748582936917498
0.6666666870000029 0.3333333429999996 0.5251417063082502
0.6643064194527374 0.9999477489745914 0.2500000000000000
0.0000522750254107 0.6643586704781460 0.2500000000000000
0.3356412995218515 0.3356935805472627 0.2500000000000000
0.9999477489745914 0.6643064194527374 0.7500000000000000
0.6643586704781460 0.0000522750254107 0.7500000000000000
0.3356935805472627 0.3356412995218515 0.7500000000000000
Thanks,
Poonam S
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
