[Pw_forum] How to calculate bulk modulus and eigenvalue gap for an orthorhombic LaFeO3

Boateng Isaac Wiafe boatengisaacwiafe at yahoo.com
Tue Jul 29 18:46:51 CEST 2014



Dear All,

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 for GGA calculations.


&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
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