[Pw_forum] Bulk Modulus and Eigenvalue gap for Orthorhombic LaFeO3

[Boateng Isaac Wiafe]

Dear QE Users,

Can anyone please help me out with how to calculate the bulk modulus and eigenvalue gap for an orthorhombic LaFeO3 system.


Below is a sample input file.


&CONTROL
       title = 'Lanthanum iron trioxide' ,
       calculation = 'relax' ,
       restart_mode = 'from_scratch' ,
       outdir = './tmp' ,
       pseudo_dir = '/home/mmc1/Isaac/Database/pseudo' ,
       prefix = 'LaFeO3'
       tstress = .true. ,
       tprnfor = .true. ,
/
 &SYSTEM
       ibrav = 0,
       celldm(1) = 1.88972599,
       nat = 20,
       ntyp = 3,
       ecutwfc = 30,
       ecutrho = 180,
       occupations='smearing',
       smearing='fermi-dirac',
       degauss=0.003,
       nbnd=100
/
 &ELECTRONS
        conv_thr = 1.0D-8
        mixing_beta = 0.2,
/
 &IONS
/
ATOMIC_SPECIES
La  138.90547  La.pbe-nsp-van.UPF
Fe  55.845     Fe.pbe-sp-van.UPF
O   15.9994    O.pbe-van_ak.UPF
ATOMIC_POSITIONS (alat)
La       5.480309665   0.240974213   2.040583541
La       2.768580041   2.623415748   5.871909024
La       0.125929758   5.328725697   5.872278092
La       2.837062337   2.943777597   2.040321457
Fe       2.804119670   0.079259434   0.124381100
Fe       0.090161931   2.784629928   0.124464594
Fe       0.090550476   2.784069791   3.956344867
Fe       2.803512286   0.078896836   3.956649267
O        0.492683961   2.719063162   2.041034007
O        3.990006659   1.601358679   0.430113049
O        1.278655713   1.263534852   7.483004364
O        3.206366832   0.147913800   5.871811421
O        1.290286247   1.275121803   4.267479060
O        4.000940819   1.590141810   3.643839813
O        5.110886402   2.849632874   5.871855372
O        1.617801792   3.965799341   7.482269624
O        2.400959061   0.015175342   2.040634351
O        4.328177504   4.304566127   0.429427065
O        4.316249537   4.292779400   3.644375279
O        1.606159309   3.977563566   4.268124653
K_POINTS automatic
  4 4 3   0 0 0
CELL_PARAMETERS
   5.422746787   0.000196915   0.000005859
   0.000111067   5.406209313   0.000076704
   0.000005694  -0.000077752   7.660061950
                                                              

 
Thanks


....
Isaac Wiafe Boateng
MPhil Student
Theoretical and Computational Chemistry Lab
KNUST, Kumasi - Ghana
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