Check your input configuration with xcrysdens. You have some unreasonably close pairs of atoms.
stefano (sent from my phone) > On 30 Jul 2016, at 14:13, Najm ul Aarifeen <[email protected]> wrote: > > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
