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