Re: [Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

2017-04-20 Thread hqtst42
Dear Paolo, many thanks for your reply. There is still an unexplained problem when I execute your file on our cluster ; it returns " Input ibrav not compatible with space group number ". The only obvious difference is the version number (6.0 vs 6.1), but I cannot see any entry that would apply to t

Re: [Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

2017-04-20 Thread Paolo Giannozzi
On Fri, Apr 21, 2017 at 12:36 AM, Narendranath Ghosh wrote: > iteration # 81 ecut=30.00 Ry beta=0.70 >[...] > total energy =2098.58547221 Ry this value is clearly absurd, very likely as a consequence of a wrong structure. Please check your structure with xcr

[Pw_forum] enquiry on computing chiroptical properties of periodic systems

2017-04-20 Thread Manuel Pérez Jigato
Dear allI would be very grateful if you could let me know of possible capabilities inquantum espresso to compute chiroptical properties of periodic systemsThe literature seems to indicate:- Prof Agnes Szabados' group has done some implementation of raman optical activity?- the existence of a packa

[Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

2017-04-20 Thread Narendranath Ghosh
Dear all! I am currently trying to optimizing a Pb180Se180 cluster using QE. But after 83 iterations it didn’t get converged. *Input * calculation='relax', outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT', prefix='PbSe-360', pseudo_dir='/staging/op/NAREN_USC/PbSe

[Pw_forum] Fwd: PhD opportunities at SIMaP, Grenoble

2017-04-20 Thread Cristian Degli Esposti Boschi
Sorry for possibile double postings about the positions below. --- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/unit/users/degliesposti

Re: [Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

2017-04-20 Thread Paolo Giannozzi
You cannot set a different "ibrav" from what the code expects for a given space group. If you want a structure with unique axis "b" (ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12. Both structures (which are not the same, though) have 4 symmetry operations Paolo On Thu, Apr 20,

Re: [Pw_forum] from phq_readin : error # 19

2017-04-20 Thread Daniel Reta
Oh wow, that was embarrassing! sorry for the silly question. However, now I get another error, which I hope is not as silly Error in routine diropn (10): error opening /scratch/mbdssdr5/QE/Dy_III-Cl_O/Dy_III.wfc5 Cheers Dr. Daniel Reta, Post-doctoral Research

Re: [Pw_forum] from phq_readin : error # 19

2017-04-20 Thread Paolo Giannozzi
pseudo_dir is not an input variable of the phonon code, IIRC. Paolo Il 20/apr/2017 11:36 AM, "Daniel Reta" ha scritto: > Dear all, > > I am trying to run a phonon calculation at the gamma point. This is my > input > > &inputph > prefix='Dy_III', > pseudo_dir='CurDir', > outdir='Scrat

[Pw_forum] from phq_readin : error # 19

2017-04-20 Thread Daniel Reta
Dear all, I am trying to run a phonon calculation at the gamma point. This is my input &inputph prefix='Dy_III', pseudo_dir='CurDir', outdir='Scratch', epsil=.true., fildyn='dyn.G', tr2_ph=1.0d-14 / 0.0 0.0 0.0 where CurDir and Scratch are defined in the same manner as in

Re: [Pw_forum] Polarization of (101) SiO2 slab

2017-04-20 Thread Paolo Giannozzi
I guess the former, the unit-cell volume, since it is the only well-defined volume. Paolo On Thu, Apr 20, 2017 at 6:30 AM, Andrey Chibisov wrote: > Dear Colleagues, > I want to calculate the dielectric properties of the SiO2 surface. I used the > PW / example10. However, for the SiO2 ((101) sur