[Pw_forum] dos.x issues

[Andrea Ferretti]

Dear Jeames,

the fact that tetraheadra are used in the nscf run before dos.x seems to 
resonate with a bug that has been pointed out recently:

https://www.mail-archive.com/pw_forum@pwscf.org/msg32918.html

that is mostly related to the use of QEXML fmt in 6.0 and 6.1. 
QE-6.2, using by default a different format (unless -D__OLDXML is 
specified), is unaffected...

take care
Andrea

>       input that can be run in a reasonable time and an exact description of compilation options (serial, parallel MPI,
>       parallel MPI+OpenMP) and kind of execution (number of processors etc.)
> 
> 
> Good day Paolo,
> 
> Okay, so here are the input files for the tests I did on parallel MPI+OpenMP. Please let me know if you need anything else.
> 
> Parallel version (MPI & OpenMP), running on      12 processor cores
>      Number of MPI processes:                 4
>      Threads/MPI process:                     3
> 
> scf.in
> 
> &CONTROL
>   calculation='scf',
>   outdir='silicon',
>   prefix='calc',
>   pseudo_dir='.',
>   verbosity='low',
>   tstress=.false.,
>   tprnfor=.false.,
> /
> 
> &SYSTEM
>   ibrav=2,
>   celldm(1)=10.2623466921d0,
>   nat=2,
>   ntyp=1,
>   ecutwfc=30.0d0,
>   ecutrho=300.0d0,
>   nbnd=10,
>   input_dft='PBE',
> /
> 
> &ELECTRONS
>   diagonalization='david',
>   conv_thr=1d-08,
>   mixing_mode='plain',
>   mixing_beta=0.700d0,
> /
> 
> ATOMIC_SPECIES
>   Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
> 
> ATOMIC_POSITIONS {alat}
>   Si   0.0000000000d0   0.0000000000d0   0.0000000000d0
>   Si   0.2500000000d0   0.2500000000d0   0.2500000000d0
> 
> K_POINTS {automatic}
>   9 9 9 0 0 0
> 
>  
>  nscf.in
> 
> &CONTROL
>   calculation='nscf',
>   outdir='silicon',
>   prefix='calc',
>   pseudo_dir='.',
>   verbosity='low',
>   tstress=.false.,
>   tprnfor=.false.,
> /
> 
> &SYSTEM
>   ibrav=2,
>   celldm(1)=10.2623466921d0,
>   nat=2,
>   ntyp=1,
>   ecutwfc=30.0d0,
>   ecutrho=300.0d0,
>   nbnd=10,
>   input_dft='PBE',
>   occupations='tetrahedra',
> /
> 
> &ELECTRONS
>   diagonalization='david',
>   conv_thr=1d-08,
>   mixing_mode='plain',
>   mixing_beta=0.700d0,
> /
> 
> ATOMIC_SPECIES
>   Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
> 
> ATOMIC_POSITIONS {alat}
>   Si   0.0000000000d0   0.0000000000d0   0.0000000000d0
>   Si   0.2500000000d0   0.2500000000d0   0.2500000000d0
> 
> K_POINTS {automatic}
>   32 32 32 0 0 0
> 
> 
> dos.in
> 
> &DOS
>   outdir='silicon',
>   prefix='calc',
>   Emin=-10,
>   Emax=20,
>   DeltaE=0.05,
>   fildos='silicon.dos', 
> 
> / 
> 
> Best regards,
> James
> 
> 2017-11-13 6:24 GMT+09:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
>
>       On Sun, Nov 12, 2017 at 6:41 AM, Wilbert James Futalan <wilbert.james.futalan at gmail.com> wrote:
> 
> this problem really gets on my nerves
> 
> reports of problems without needed information get on MY nerves. Please provide an input that can be run in a reasonable
> time and an exact description of compilation options (serial, parallel MPI, parallel MPI+OpenMP) and kind of execution
> (number of processors etc.) that lead to such problem
> 
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> --
> Engr. Wilbert James C. Futalan
> Research Fellow I
> Laboratory of Electrochemical EngineeringDepartment of Chemical Engineering
> University of the Philippines - Diliman
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it