[Pw_forum] help to locate error

[Najm ul Aarifeen]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160730/8040dc20/attachment.html>