[Pw_forum] Number of iterations

Dear All I perform calculation of 'vc-relax', using GGA+U The calculation is cut after 8 iteration because of shortage of RAM Can I determine lower than 8 iteration for 'vc-relax', please guide me thank you ___ Pw_forum mailing list

[Pw_forum] Effective mass calculator

Dear I want to calculate Effective mass using quantum espresso. * Is it possible to calculate effective mass using * Effective mass calculator ( EMC)* in quantum espresso such as are **implemented for Vasp and CRYSTAL in this link* *http://afonari.com/emc/ ?* *pleas

[Pw_forum] TDDFT

Dear QE users, I want to calculate optical properties of ZnO super cell using TDDFT by quantum espresso. Can I use TDDFT for periodic system? Can I use TDDFT for k_points automatic or I must use only gamma kpoint? Thank you ___ Pw_forum mailing

[Pw_forum] Calculation of electrical properties

Dears I want to calculate electrical properties , such as conductivity and mobility using quantum espresso How I can do these calculations? please guide me thank you ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] Calculation of electrical properties

Dears I want to calculate electrical properties such conductivity and mobility using quantum espresso How I can do these calculations? please guide me than you ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] npool

Dear I have scf calculation with 320 kpoint I access to 24 core How many npool and nimage can optimize my calculations. please guide my ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] TDDFT

Dear I have calculated TDDFT for super cell (96 atom) zno by turboTDDFT when run turbo-lanczos .x calculation is stop this is output Program turboTDDFT v.5.1.1 starts on 27Apr2015 at 10:53:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of

[Pw_forum] scissor shift

Dear, I want to calculate optic properties by epsilon.x . I want to apply a shift to obtain a correct band gap. How I can perform this correction using espresso, please guide me thank you ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] scissor shift

Dear, I want to calculate optic properties by epsilon.x . I want to apply a shift to obtain a correct band gap. How I can perform this correction using espresso, please guide me thank you ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] calculation of optic properties

Dear Quantum espresso users, I want to calculate optic properties of semiconductors by epsilon .x Is it complete for calculation optic properties of semiconductors compared in other code such as vasp and castep Thank you

[Pw_forum] calculation of optic properties

Dear Quantum espresso users, I want to calculate optic properties of semiconductors by epsilon .x Is it complete for calculation optic properties of semiconductors compared in other code such as vasp and castep Thank you

[Pw_forum] (no subject)

Dear Quantum espresso users, I want to calculate optic properties of semiconductors by epsilon .x Is it complete for calculation optic properties of semiconductors compared in other code such as vasp and castep Thank you

[Pw_forum] error in generate kpoint

Dear I want to generate kpoint by using kpoints.x functional for 36 36 24 mesh but I has this error bravais lattice >> 4 filout [mesh_k] >> kpiont enter celldm(3) >> 1.6 mesh: n1 n2 n3 >> 36 36 18 2 %% Error in routine kpoints (1): nptx too small for

[Pw_forum] error in optic properties

Dear I want to calculate optic properties of ZnO bulk using quantum espresso .The papers reported to need many k-points (50* 50 *31) for calculation optic properties of ZnO bulk .I calculate nscf using 27* 27*18 k_point and calculate epsilon.x. But chart is not corresponding of other papers

[Pw_forum] error in optic properties

Dear I want to calculate optic properties of ZnO bulk using quantum espresso .The papers reported to need many k-points (50* 50 *31) for calculation optic properties of ZnO bulk .I calculate nscf using 27* 27*18 k_point and calculate epsilon.x. But chart is not corresponding of other papers