[Thermo_pw-forum] Fwd: Thermo_pw for DOS under pressure

[Tarek Hammad]

-------- Forwarded Message --------
Subject: 	Thermo_pw for DOS under pressure
Date: 	Sat, 16 Mar 2024 13:25:00 +0200
From: 	Tarek Hammad <Hammad_Tarek at hotmail.com>
To: 	Andrea Dal Corso <dalcorso at sissa.it>



Dear All

I am using " thermo_pw" code for DOS calculations under external 
pressure, namely I used the option " 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 are stopped with CRASH.

I attached the files I have used with this message.
Would you please help me?

Kind regards

Dr. Tarek Hammad
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&control
    calculation = 'scf'
    restart_mode='restart',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/tarek/software/q-e-qe-6.6/pseudo/',
    
 /
 &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
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&INPUT_THERMO
  what='mur_lc_dos',
! nbnd_bans=16,
  emax_input=25.,
  pressure=10,
  /
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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         3
     from read_minimal_info : error #         2
     problems writing file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%