11 November 2015 9 639 Report

Hello everyone,

Using Quantum espresso , I tried for Na3Bi calculations using Full relativistic Pseudopotential but everytime  Iam getting error as "Unable to allocate memory" . I used every trick like reducing mixing_ndim, diagonalization=cg. but still Iam getting the same.

For Na: suggested ecut and rho are 66, 323 and for Bi is 45 and 456.

So to avoid this error I used lower ecut values as 30 and 300 for Na3Bi but still Iam getting the same error.

This is the input file

&control

calculation='scf',

restart_mode='from_scratch',

outdir='./tmp',

prefix='na3bi',

pseudo_dir='../pseudo/',

/

&system

ibrav=4,

celldm(1)=10.28, celldm(3)=1.773

nat=3,

ntyp=2,

ecutwfc = 30,

ecutrho=300,

lspinorb=.true.

noncolin=.true.

starting_magnetization(1) = 0.3

angle1(1) = 90.0

angle2(1) = 0.0

starting_magnetization(2) = 0.3

angle1(2) = 90.0

angle2(2) = 0.0

occupations = 'smearing',

smearing = 'marzari-vanderbilt',

degauss = 0.04

/

&electrons

mixing_beta=0.3,

diagonalization='cg'

mixing_ndim=4

/

ATOMIC_SPECIES

Na 22.989 Na.rel-pbe-spn-kjpaw_psl.1.0.0.UPF

Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal

Bi 0.3333 0.6667 0.2500

Na 0.0000 0.0000 0.2500

Na 0.3333 0.6667 0.5827

K_POINTS automatic

06 06 06 0 0 0

Thanks,

Abhinav

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