Hi,
Dear members, i am facing a problem while running a calculation for stress on a
supercell . As i am new in environment of Quantum espresso , so i am not able
tackle this problem. Following error is appeared while running input file
'''
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ewald (1):
optimal alpha not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Whereas my input file is below
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/drafaq/QEROOT/espresso-5.4.0/temp1/' ,
wfcdir = '/home/drafaq/QEROOT/espresso-5.4.0/temp2/' ,
pseudo_dir = '/home/najm/QExpresso/examples/upf_files/' ,
disk_io = 'default' ,
verbosity = 'high' ,
forc_conv_thr = 0.001 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 6.65,
celldm(2) = 6.65,
celldm(3) = 13.31,
nat = 6,
ntyp = 4,
ecutwfc = 0.6 ,
/
&ELECTRONS
electron_maxstep = 40,
/
&IONS
pot_extrapolation = 'none' ,
wfc_extrapolation = 'none' ,
/
ATOMIC_SPECIES
Ni 58.69000 Ni.pbe-nd-rrkjus.UPF
Fe 55.84000 Fe.pbe-nd-rrkjus.UPF
W 183.64000 W.pbe-nsp-van.UPF
Cr 51.99000 Cr.pbe-sp-van.UPF
ATOMIC_POSITIONS angstrom
Ni 0.000000000 0.000000000 0.000000000
Ni 0.500000000 0.000000000 0.750000000
Ni 0.000000000 0.000000000 0.500000000
Fe 0.500000000 0.500000000 0.000000000
W 0.500000000 0.500000000 0.500000000
Cr 0.000000000 0.500000000 0.750000000
K_POINTS automatic
1 1 1 1 1 1
i also have tried to search in previous messages of MAILINGLIST but not found .
Please guide me
Najm
Ph.D student ,
CSSP. University of Punjab Lahore
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