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 <[email protected]>: > 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: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
