Dear Reza You can try to use ultrasoft pseudopotentials you may try these ones you find in the online library
Ga.pbe-dn-rrkjus_psl.0.2.UPF P.pbe-n-rrkjus_psl.0.1.UPF But you should check the convergence, and I expect something like ecutwfc=40.0 ecutrho=320.0~480.0 Best Regards Giuseppe Quoting reza vatan <rezavata...@gmail.com>: > Dear Giuseppe, > > I had tried the calculations with higher ecutwfc before and as you said it > perfectly worked. But the problem is that the calculations take much > longer. Is there any way to keep the ecutwfc as small as possible and use > different pseudopotentials and still get convergence? Please advise. > > Many thanks in advance. > > Regards, > Reza > > On Sat, Jun 11, 2016 at 2:21 PM, Giuseppe Mattioli < > giuseppe.matti...@ism.cnr.it> wrote: > >> >> Dear Reza Vatan >> >> > ecutwfc = 12.0, >> >> > Ga 69.72 Ga.blyp-d-hgh.UPF >> > P 30.97 P.blyp-hgh.UPF >> >> It is very strange that you converge at all with a so minimal cutoff >> and so hard hgh norm-conserving pseudopotentials. I would bet that >> ecutwfc = 100.0 is barely sufficient for Ga with semicore d shell in >> valence. I suggest that you raise ecutwfc and find convergence for GaP >> in the 2 atoms cell. >> HTH >> Giuseppe >> >> Quoting reza vatan <rezavata...@gmail.com>: >> >> > Dear all, >> > >> > I'm trying to optimize the atomic structure of GaP using QE. When I use a >> > unit cell only containing two atoms, I have no problem in SCF convergence >> > and the structure get optimized in the first step. But when I make my >> unit >> > cell bigger (let's say a unit cell with 64 atoms) just by repeating my >> > smaller optimized unit cell in real space and run relax calculation, the >> > SCF calculation never get converged. Does anyone know where the problem >> is? >> > >> > Following is my input: >> > >> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >> > &CONTROL >> > calculation = "relax", >> > dt = 30.D0, >> > prefix = 'gap', >> > pseudo_dir = './', >> > outdir='./', >> > / >> > &system >> > ibrav= 6, celldm(1) =20.52, celldm(3) =1, nat= 64, ntyp= 2, >> > ecutwfc = 12.0, >> > degauss = 0.05D0, >> > occupations = "fixed", >> > smearing = "methfessel-paxton", >> > / >> > &ELECTRONS >> > conv_thr = 1.D-7, >> > mixing_beta = 0.3D0, >> > electron_maxstep= 200, >> > / >> > &IONS >> > pot_extrapolation = "second_order", >> > wfc_extrapolation = "second_order", >> > / >> > ATOMIC_SPECIES >> > Ga 69.72 Ga.blyp-d-hgh.UPF >> > P 30.97 P.blyp-hgh.UPF >> > ATOMIC_POSITIONS (angstrom) >> > Ga 2.7146780000 2.7146780000 0.0000000000 >> > Ga 0.0000000000 0.0000000000 0.0000000000 >> > Ga 2.7146780000 0.0000000000 2.7146780000 >> > Ga 0.0000000000 2.7146780000 2.7146780000 >> > P 4.0720170000 4.0720170000 1.3573390000 >> > P 1.3573390000 1.3573390000 1.3573390000 >> > P 4.0720170000 1.3573390000 4.0720170000 >> > P 1.3573390000 4.0720170000 4.0720170000 >> > Ga 2.7146780000 2.7146780000 5.4293560000 >> > Ga 0.0000000000 0.0000000000 5.4293560000 >> > Ga 2.7146780000 0.0000000000 8.1440340000 >> > Ga 0.0000000000 2.7146780000 8.1440340000 >> > P 4.0720170000 4.0720170000 6.7866950000 >> > P 1.3573390000 1.3573390000 6.7866950000 >> > P 4.0720170000 1.3573390000 9.5013730000 >> > P 1.3573390000 4.0720170000 9.5013730000 >> > Ga 2.7146780000 8.1440340000 0.0000000000 >> > Ga 0.0000000000 5.4293560000 0.0000000000 >> > Ga 2.7146780000 5.4293560000 2.7146780000 >> > Ga 0.0000000000 8.1440340000 2.7146780000 >> > P 4.0720170000 9.5013730000 1.3573390000 >> > P 1.3573390000 6.7866950000 1.3573390000 >> > P 4.0720170000 6.7866950000 4.0720170000 >> > P 1.3573390000 9.5013730000 4.0720170000 >> > Ga 2.7146780000 8.1440340000 5.4293560000 >> > Ga 0.0000000000 5.4293560000 5.4293560000 >> > Ga 2.7146780000 5.4293560000 8.1440340000 >> > Ga 0.0000000000 8.1440340000 8.1440340000 >> > P 4.0720170000 9.5013730000 6.7866950000 >> > P 1.3573390000 6.7866950000 6.7866950000 >> > P 4.0720170000 6.7866950000 9.5013730000 >> > P 1.3573390000 9.5013730000 9.5013730000 >> > Ga 8.1440340000 2.7146780000 0.0000000000 >> > Ga 5.4293560000 0.0000000000 0.0000000000 >> > Ga 8.1440340000 0.0000000000 2.7146780000 >> > Ga 5.4293560000 2.7146780000 2.7146780000 >> > P 9.5013730000 4.0720170000 1.3573390000 >> > P 6.7866950000 1.3573390000 1.3573390000 >> > P 9.5013730000 1.3573390000 4.0720170000 >> > P 6.7866950000 4.0720170000 4.0720170000 >> > Ga 8.1440340000 2.7146780000 5.4293560000 >> > Ga 5.4293560000 0.0000000000 5.4293560000 >> > Ga 8.1440340000 0.0000000000 8.1440340000 >> > Ga 5.4293560000 2.7146780000 8.1440340000 >> > P 9.5013730000 4.0720170000 6.7866950000 >> > P 6.7866950000 1.3573390000 6.7866950000 >> > P 9.5013730000 1.3573390000 9.5013730000 >> > P 6.7866950000 4.0720170000 9.5013730000 >> > Ga 8.1440340000 8.1440340000 0.0000000000 >> > Ga 5.4293560000 5.4293560000 0.0000000000 >> > Ga 8.1440340000 5.4293560000 2.7146780000 >> > Ga 5.4293560000 8.1440340000 2.7146780000 >> > P 9.5013730000 9.5013730000 1.3573390000 >> > P 6.7866950000 6.7866950000 1.3573390000 >> > P 9.5013730000 6.7866950000 4.0720170000 >> > P 6.7866950000 9.5013730000 4.0720170000 >> > Ga 8.1440340000 8.1440340000 5.4293560000 >> > Ga 5.4293560000 5.4293560000 5.4293560000 >> > Ga 8.1440340000 5.4293560000 8.1440340000 >> > Ga 5.4293560000 8.1440340000 8.1440340000 >> > P 9.5013730000 9.5013730000 6.7866950000 >> > P 6.7866950000 6.7866950000 6.7866950000 >> > P 9.5013730000 6.7866950000 9.5013730000 >> > P 6.7866950000 9.5013730000 9.5013730000 >> > K_POINTS {automatic} >> > 2 2 2 0 0 0 >> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >> > >> > >> > Thanks in advance. >> > >> > Regards, >> > Reza Vatan >> > School of Electrical, Computer and Energy Engineering >> > Arizona State University >> >> >> -- >> ******************************************************** >> - Article premier - Les hommes naissent et demeurent >> libres et égaux en droits. Les distinctions sociales >> ne peuvent être fondées que sur l'utilité commune >> - Article 2 - Le but de toute association politique >> est la conservation des droits naturels et >> imprescriptibles de l'homme. Ces droits sont la liberté, >> la propriété, la sûreté et la résistance à l'oppression. >> ******************************************************** >> >> Giuseppe Mattioli >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >> v. Salaria Km 29,300 - C.P. 10 >> I 00015 - Monterotondo Stazione (RM) >> Tel + 39 06 90672836 - Fax +39 06 90672316 >> E-mail: <giuseppe.matti...@ism.cnr.it> >> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ >> ResearcherID: F-6308-2012 >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum