<div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default"><div class="gmail_default"><font color="#000000" face="monospace, monospace">Dear QE users,<br></font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace"><br></font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace">I ran the scf and nscf calculation afterward I ran the fs.x program to calculate the Fermi surface.</font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace">Everything worked except that the fs.x utility did not generate the file "prefix"_fs.bxsf supposed </font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace">to contain the Fermi surface data.</font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace"><br></font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace">What could have prevented fs.x from generating that file?</font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace"><br></font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace">Below are my input files</font></div><div class="gmail_default"><font color="#000000" face="monospace, monospace"><br></font></div><div class="gmail_default"><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><b>nscf input file</b>

&CONTROL
                 calculation = 'bands',
                      prefix = 'TaAs',
                restart_mode = 'from_scratch',
                  pseudo_dir = ./,
                      outdir = ./,
                tot_conv_thr = 1.0e-5,
                  wf_collect = .true.
 /
&SYSTEM
                       ibrav = 7,
                           A = 3.4348002616,
                           B = 3.4348002616,
                           C = 11.641,
                       cosAB = 0,
                       cosAC = 0,
                       cosBC = 0,
                         nat = 8,
                        ntyp = 2,
                        nbnd = 80,
                     ecutwfc = 65,
                     ecutrho = 400,
                 occupations = 'smearing',
                    smearing = 'M-P',
                     degauss = 0.013
 /
&ELECTRONS
                    conv_thr = 1.0e-11,
                 mixing_mode = 'plain',
                 mixing_beta = 0.7,
             diagonalization = 'cg'
 /
 ATOMIC_SPECIES
   Ta   180.94788  Ta.pbe-spn-kjpaw_psl.0.2.UPF
   As   74.9216    As.pbe-n-kjpaw_psl.0.2.UPF
 ATOMIC_POSITIONS {crystal}
Ta      -0.137784846   0.110410268   0.125988249
Ta       0.748250853   0.388255773   0.442367965
Ta      -0.521817799   0.917754893   0.465744085
Ta       0.376400965   0.164414542   0.788170906
As       0.337707830  -0.277978662   0.272834129
As       0.459104183   0.367531733   0.987644397
As      -0.109154260   0.533478473   0.655968482
As       0.847293075  -0.203867020  -0.070718228
 K_POINTS {automatic}
  09 09 01  0 0 0

<b>fs.x input file</b>

&fermi
         prefix = 'TaAs',
         outdir = ./,

/</pre></div><div class="gmail_default"><font color="#000000" face="monospace, monospace"><br></font></div><div class="gmail_default"><span style="color:rgb(0,0,0);font-family:monospace,monospace">Thanks - Pacome</span></div><div class="gmail_default"><span style="color:rgb(0,0,0);font-family:monospace,monospace"><br></span></div></div></div></div></div>