[QE-users] starting_charge in QE 5.1 version

Lucas Nicolás Lodeiro Moraga lucas.lodeiro at ug.uchile.cl
Fri Jul 19 22:21:03 CEST 2019


Hello! I am facing a problem when i use starting_charge command in 5.1
version.
The problem is:
     Error in routine  read_namelists (19):
      reading namelist system

I am no sure starting_charge is implemented in this old version... I search
for an old pw.x input information, but i cannot found it.

Someone knows if is implemented and how can i use it?

My input is:
&CONTROL
                 calculation = 'scf',
                restart_mode = 'from_scratch',
                      prefix = 'cu2o',
                      outdir = './temp/',
                  pseudo_dir = '.',
               etot_conv_thr = 1.0D-6,                  !1.0D-4 default
               forc_conv_thr = 1.0D-4,                  !1.0D-3 default
                     tstress = .true.,
                     tprnfor = .true.,
                       nstep = 400,
/
&SYSTEM
                       ibrav = 0,
                   celldm(1) = 7.975234267 ,
                         nat = 47 ,
                        ntyp = 3,
                     ecutwfc = 50 ,
                     ecutrho = 300  ,
                   input_dft = 'pbesol',
                 occupations = 'smearing',
                    smearing = 'mp',
                     degauss = 0.001,
                  tot_charge = 2.0
             assume_isolated = 'esm'
                      esm_bc = 'bc1'
                       esm_w = 0.0
                  esm_efield = 0.0
                    esm_nfit = 4
                       nosym = .true.
          starting_charge(1) = 0.5
/
 &ELECTRONS
             diagonalization = 'david'
                    conv_thr = 1.0e-8
                 mixing_beta = 0.3
/
 &IONS
                ion_dynamics = 'bfgs'
 /
&CELL
               cell_dynamics = 'bfgs'
                 cell_dofree = 'all',
/

ATOMIC_SPECIES
  Cu1 63.546  Cu.pbe-n-van_ak.UPF
  Cu 63.546   Cu.pbe-n-van_ak.UPF
  O  15.9994  O.pbesol-rrkjus.UPF

plus kpoints and atomic positions.

Regards
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