[QE-users] Fwd: thermo_pw DOS CRASH

[Microsoft.com team]

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> From:  Microsoft.com team  <hammad_tarek at hotmail.com>
>   Date:  16 Mar 2024 at 20:46
>   To:  General discussion list for Quantum ESPRESSO developers  <developers at lists.quantum-espresso.org>
>   Subject: Fwd: thermo_pw DOS CRASH
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> Begin forwarded message:
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> > From:  Tarek Hammad  <hammad_tarek at hotmail.com>
> >   Date:  16 Mar 2024 at 16:42
> >   To:  thermo_pw-forum-owner  <thermo_pw-forum-owner at lists.quantum-espresso.org>
> >   Subject: thermo_pw DOS CRASH
> >  
> >  
> >  Dear members and users
> >
> > I using " thermo_pw" code for DOS calculations under external pressure, 
> > namely I used the command " MUR_LC_DOS".
> >
> > Everything was alright until the nscf calculations which return error 
> > message " Error in routine read_minimal_info (2):
> >  problems writing file".
> >
> > Then, the calculations stopped with CRASH.
> >
> > Herein the whole story:
> >
> > input file:
> >
> > &control
> >  calculation = 'scf'
> >  restart_mode='restart',
> >  prefix='silicon',
> >  tstress = .true.
> >  tprnfor = .true.
> >  pseudo_dir = '......',
> >
> >  /
> >   &system
> >  ibrav= 2, celldm(1) =10.26, nat= 2, ntyp= 1,
> >  ecutwfc =25.0,
> >  nbnd=16,
> >  /
> >   &electrons
> >  /
> > ATOMIC_SPECIES
> > Si 28.086  Si.pz-vbc.UPF
> > ATOMIC_POSITIONS (alat)
> > Si 0.00 0.00 0.00
> > Si 0.25 0.25 0.25
> > K_POINTS AUTOMATIC
> >  8 8 8 0 0 0
> >
> > ---------------------------------------------------------------------------------------------------------
> >
> > thermo_control file
> >
> > &INPUT_THERMO
> >  what='mur_lc_dos',
> >  emax_input=25.,
> >  pressure=10,
> >  /
> >
> > ----------------------------------------------------------------------------------------------------------------
> >
> > Crash file:
> >
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >  task # 3
> >  from read_minimal_info : error # 2
> >  problems writing file
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > Would you please help me?
> >
> > Kind regards
> >
> > Dr. Tarek Hammad.
> >
> >    
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