[Pw_forum] Regarding degauss and mixing beta

Dear all, Does it bring change in total energy on Changing the value of mixing beta and degauss ?? With Best Regards Nipesh Dulal Tribhuwan University Kathamandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

[Pw_forum] regarding memory not allocate error in scf cycle

035443 0.011994499 C 1.231460961 4.972318087 0.011921277 C 2.461914337 4.261237050 0.012164531 C 3.692242406 4.972298975 0.012292937 Na 2.461525700 1.419367465 2.316006610 K_POINTS {automatic} 5 5 1 0 0 0 With Regards Nipesh Dulal Tribhuwan University Kathmandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Relaxation of florine adsorption in graphene sheet

Thank you Sir. i will try doing this. if any problems come up i will contact you. Thank you again. WIth Regards Nipesh Dulal On Sun, Jul 9, 2017 at 12:13 AM, Yasser Fowad AlWahedi wrote: > Hi Nipesh > > Try to reduce the mixing beta to lower values. I suggest 0.1 to 0.3. > Reducin

[Pw_forum] Relaxation of florine adsorption in graphene sheet

.000108986 C 3.692437760 4.970346822 0.000108951 F 1.231555657 2.178219256 3.259341253 F 1.231547759 0.659338334 3.259346502 K_POINTS {automatic} 5 5 1 0 0 0 With Best Regrads Nipesh Dulal Tribhuwan university Kathmandu,Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Regarding error during adsorption of bromine in graphene

Thank you sir.we will inform if anything same happens. With Regards Nipesh Dulal Tribhuwan, university Kathmandu, Nepal On Mon, Jul 3, 2017 at 1:08 PM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > WHen using ultrasoft pseudopotentials (as you do), this error may > i

[Pw_forum] Regarding error during adsorption of bromine in graphene

0648411 0.0 C 0.001427750 4.259792429 0.0 C 1.231421212 4.970653053 0.0 C 2.462102410 4.259795383 0.0 C 3.692093014 4.970654542 0.0 Br 2.461756350 2.558726619 3.5 Br 2.461756350 0.278726619 3.5 K_POINTS {automatic} 5 5

[Pw_forum] (no subject)

occupations='smearing' smearing='mv' nbnd =12 degauss=0.002 / &ELECTRONS electron_maxstep = 100 mixing_beta=0.6 conv_thr = 1.0D-8 / &ions / ATOMIC_SPECIES Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS (angstrom) Na 0.00000 0.00000 0.00

[Pw_forum] ground state energy of Sodium atom

occupations='smearing' smearing='mv' nbnd =12 degauss=0.002 / &ELECTRONS electron_maxstep = 100 mixing_beta=0.6 conv_thr = 1.0D-8 / &ions / ATOMIC_SPECIES Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS (angstrom) Na 0.00000 0.00000 0.000

[Pw_forum] (no subject)

occupations='smearing' smearing='mv' nbnd =12 degauss=0.002 / &ELECTRONS electron_maxstep = 100 mixing_beta=0.6 conv_thr = 1.0D-8 / &ions / ATOMIC_SPECIES Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS (angstrom) Na 0.00000 0.00

[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

[Pw_forum] ground state energy of sodium atom

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] Input file correction for sodium Adsorption in Pure graphene

Dear sir, i have got output but aftersomtime it will stop and appears killed in terminal.What is the possible prefix for this system and problem? The pseudopotential problem seems fine i think. With Regards Nipesh Dulal On Mon, May 22, 2017 at 2:56 PM, Harsha Vardhan wrote: > Dear Nip

Re: [Pw_forum] Input file correction for sodium Adsorption in Pure graphene

hello Sorry not for attaching the input file.here is the input file i have used for the sodium adsorption. With Regards Nipesh Dulal Kathmandu, Nepal On Mon, May 22, 2017 at 12:12 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Hi, > > there is no input file att

[Pw_forum] Input file correction for sodium Adsorption in Pure graphene

Hello all, I am graduate student from Nepal, currently working with Quantum Espresso. please check the input file i have been using for the adsorption of sodium atom in graphene. With Best Regards Nipesh Dulal Kathmandu,Nepal ___ Pw_forum mailing list

[Pw_forum] Regarding installation of Quantum Espresso

Hi there, I am new user to MacBook Air. Therefore, I am finding it difficult to install Quantum Espresso. I am writing this email seeking help for the installation procedure. Looking forward to your response. Regards, Nipesh Dulal, St. Xavier’s College, Physics Council. Kathmandu, Nepal

[Pw_forum] Intact

___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum