[Pw_forum] ground state energy of Sodium atom

Hello Everyone I have calculated the ground state energy of Sodium Atom. The final result is -92.3063689424Ry. I have use below input file. Is it correct? &control calculation='relax', verbosity='high' prefix='sodiumrelax' outdir='/home/quantumespresso/Downloads/graphene/adsorpti

[Pw_forum] (no subject)

Hello Everyone I have calculated the ground state energy of Sodium Atom. The final result is -92.3063689424Ry. I have use below input file. Is it correct? &control calculation='relax', verbosity='high' prefix='sodiumrelax' outdir='/home/quantumespresso/Downloads/graphene/adsorpti

Re: [Pw_forum] free energy of vibration

Dear German, could you try to use Phonopy code : https://atztogo.github.io/phonopy/ Best --- Dr. Arles V. Gil Rebaza Instituto de Física La Plata, IFLP - CONICET La Plata - Argentina 2017-06-14 19:59 GMT-03:00 German Lener : >

[Pw_forum] free energy of vibration

Dear All Using the code fqha.x (calculation of phonons) it is possible to obtain the Free Energy of vibration. Since deltaA = deltaU - TS, is there any code to obtain the term dU or S? thanks German Lener -- Dr. Ge

Re: [Pw_forum] (no subject)

what do you want to chose as reference energy ? Na atom or Na bulk ? if Na atom, pay attention to the spin state stefano On 14/06/2017 17:50, nipesh dulal wrote: > Hello Everyone, > > For the calculation of adsorption energy of sodium atom in graphene, i am > using the ground state energy of sod

[Pw_forum] (no subject)

Hello Everyone, For the calculation of adsorption energy of sodium atom in graphene, i am using the ground state energy of sodium -95.88087129Ry. Is it correct one? And i have calculated this value removing all cabon atoms in Na adsorbed graphene iput file. With regards NIpesh Dulal Kathmandu,

Re: [Pw_forum] crystal_sg in QE input reg

On Wed, Jun 14, 2017 at 9:37 AM, Marco Di Gennaro wrote: > So I wonder, what is the exact syntax for this? ibrav = 4, a=..., c=..., space_group = 168, nat = 1 (only symmetry-independent atoms) ATOMIC_POSITIONS crystal_sg Si 6d 0.1 0.2 0.3 also accepted: Si 0.1 0.2 0.3 > the code crashes shortl

Re: [Pw_forum] crystal_sg in QE input reg

6d is the generic position. You need to give all three coordinates, so it is not necessary to treat it in a special way. The code should read the label and discard it. HTH, Andrea On Wed, 2017-06-14 at 11:30 +0200, Giovanni Cantele wrote: > I’m not very sure BUT it seems that, although position

Re: [Pw_forum] crystal_sg in QE input reg

I’m not very sure BUT it seems that, although position 6d is available for Wyckoff Positions of Group 168 (P6), this is not listed in Modules/wypos.f90, where I can only find CASE (168) !P6 IF (TRIM(wp)=='1a') THEN tau(1)=0.0_DP tau(2)=0.0_DP

Re: [Pw_forum] crystal_sg in QE input reg

Hello, thanks for your answer, my bad. But I am still not able to get this to work properly, I have now specified ibrav and celldim, but I still have this message: > Message from routine wypos: > wyckoff position not found, assuming x y z So I wonder, what is the exact syntax for this?