Re: [Pw_forum] SCAN + rVV10

2017-11-23 Thread Giuseppe Mattioli
Dear Subrata AFAIK It is not possible to generate meta-GGA pseudo potentials with atomic yet. Best Giuseppe Subrata Jana ha scritto: > Dear users, > I want to do some rVV10 dispersion corrected calculation using SCAN > meta-GGA for my MoS2 bilayer. It is possible to

Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

2017-11-23 Thread Paolo Giannozzi
On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses wrote: Reading dynamics matrix from file Hex.dyn3 > --- > Primary job terminated normally, but 1 process returned > a non-zero exit code.. Per user-direction, the job has

[Pw_forum] SCAN + rVV10

2017-11-23 Thread Subrata Jana
Dear users, I want to do some rVV10 dispersion corrected calculation using SCAN meta-GGA for my MoS2 bilayer. It is possible to generate pseudo potential for Mo and S for SCAN meta-GGA using atomic code that is inside the QE ? If yes then what is the procedure ? Regards, Subrata

Re: [Pw_forum] projwfc partially occupied levels above Fermi level

2017-11-23 Thread Warren Pickett
Chris, If you look at any PDOS for a d atom octahedrally coordinated with oxygen, you will see e_g DOS mixed in the (filled) oxygen band DOS. e_g orbitals point at the oxygen and couple strongly with px,py,pz. Most of the e_g weight is pushed up above the crystal field gap, but a substantial part

Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

2017-11-23 Thread Mitsuaki Kawamura
Dear Isaiah Thank you for reporting, I will check it. Could you provide your input files? Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization

Re: [Pw_forum] Lattice constant from hgh pp

2017-11-23 Thread Thomas Brumme
Dear Dhara, I guess that Erbium is a rather difficult element for pseudopotentials. Looking at the header of the pseudopotential, I see that no relativistic correct has been included which could be one problem... I once tried to generate a pseudo for Er on my own but had a lot of problems.

[Pw_forum] Fwd: Optimized tetrahedron method El-Ph Calculation Error

2017-11-23 Thread Isaiah Moses
Dear all, I've successfully ran phonon and el-ph calculation for the tetra_example in the qe-6.2 phonon example directory. I've also ran the calculation for MgB by splitting the job among q-points without any problem. Running my hexagonal structure is however giving me error. The phonon

Re: [Pw_forum] projwfc partially occupied levels above Fermi level

2017-11-23 Thread Carlo Nervi
Dear Chris, what kind of system are you studying? [Fe(H2O)6]3+ is a high-spin, whereas [Fe(CN)6]3+ is a low-spin system. Depending on the strength of the field you should have low spin or high spin. I guess you have to point out the magnetic properties explicitly in the input file. Carlo

Re: [Pw_forum] Lattice constant from hgh pp

2017-11-23 Thread Thomas Brumme
Dear Dhara, I guess that Erbium is a rather difficult element for pseudopotentials. Looking at the header of the pseudopotential, I see that no relativistic correct has been included which could be one problem... I once tried to generate a pseudo for Er on my own but had a lot of problems.

[Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

2017-11-23 Thread Isaiah Moses
Dear all, I've successfully ran phonon and el-ph calculation for the tetra_example in the qe-6.2 phonon example directory. I've also ran the calculation for MgB by splitting the job among q-points without any problem. Running my hexagonal structure is however giving me error. The phonon

Re: [Pw_forum] Calculation of ground state energy

2017-11-23 Thread Lorenzo Paulatto
It is just the "total energy", printed by pw.x, of course it depends on lattice parameter Kibd regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 23 Nov 2017 2:17 am, "Krishnendu Mukherjee" < krishnendu.mukherjee...@gmail.com> wrote: Respected Experts, In the

[Pw_forum] projwfc partially occupied levels above Fermi level

2017-11-23 Thread Christoph Wolf
Dear all, I have a probably silly question I cannot wrap my head around: a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it through projwfc. I am having a hard time interpreting the charges, however:

[Pw_forum] (no subject)

2017-11-23 Thread wils...@gmail.com
hello Pw http://bit.ly/2AmSGcx Thx ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum