Begin forwarded message: > > From: Microsoft.com team <[email protected]> > Date: 16 Mar 2024 at 20:46 > To: General discussion list for Quantum ESPRESSO developers > <[email protected]> > Subject: Fwd: thermo_pw DOS CRASH > > > > > > > > > > > > > > Begin forwarded message: > > > > > > > > > > From: Tarek Hammad <[email protected]> > > Date: 16 Mar 2024 at 16:42 > > To: thermo_pw-forum-owner > > <[email protected]> > > 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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