[Pw_forum] help to locate error

[Stefano de Gironcoli]

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 <najamphysics at hotmail.com> 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
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