[Pw_forum] shape of the wave function in reciprocal space

[Ari P Seitsonen]

Dear Issam AD Issam,

   [Please start a new thread for your postings; and please sign your 
postings together with your affiliation]

   A comma in the mass for Al?

   You have inconsistent GGA for the two elements, your 'ecutwfc' is too 
low, you do not set 'ecutrho', and why do you set nr1/2/3 explicitly? Is 
14x14x14 a good sampling of the Brillouin zone (I do not remember what 
ibrav == 5 is)?

     Greetings from Sunny Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 26 May 2017, Issam AD Issam wrote:

> Dear PWSCF users,
> I'm a beginner in quantum espresso,  i tried to run a relaxation calculation of α-Al2O3. i always receive an error in relax.out i checked the
> atomic positions and the lattice parametters i made sure that they are exactly saved in input, i will show you the input file if you can help me.
> 
> Many thanks in advance,
> 
> &control
>     calculation          = 'relax'
>     restart_mode      = 'from_scratch'
>     prefix                  = 'AlO'
>     tstress                = .true.
>     tprnfor                 = .true.
>     pseudo_dir         = '/home/isam/Public/upf_files/'
>     outdir                  = './scratch/'
>     verbosity            = 'high'
>     etot_conv_thr     = 1e-7
>     forc_conv_thr     = 1e-6
>     nstep                  = 5000
>     wf_collect           = .true.
> 
> &system
>     ibrav                = 5
>     celldm(1)         = 9.6945
>     celldm(4)         = 0.56957
>     nat                   =  10
>     ntyp                 =  2
> 
>     nbnd                = 14
> 
>     ecutwfc           = 20
>     nr1                  = 30
>     nr2                  = 18
>     nr3                  = 72 
> 
> &electrons
>     diagonalization      = 'david'
>     mixing_mode         = 'plain'
>     mixing_beta           = 0.7
>     conv_thr                 = 1e-9
>     electron_maxstep  = 999
> /
> &ions
>     trust_radius_ini  = 0.100
>     ion_dynamics      = 'bfgs'
> /
> &cell
>     cell_dynamics     = 'bfgs'
>     wmass             =  0.0001
>     press             =  0
>     cell_factor       =  2
> /
> 
> ATOMIC_SPECIES
> O    15.99940     O.pw91-van_ak.UPF
> Al   26,9815386   Al.pbe-mt_fhi.UPF
> 
> ATOMIC_POSITIONS crystal
> 
>    Al             0.352     0.352        0.352
>    Al            -0.352        -0.352        0.352
>    Al             0.852         0.852      0.852
>    Al             0.148         0.148      0.148
>    O              0.556        -0.056      0.250
>    O             -0.056         0.250      0.556
>    O              0.250         0.556     -0.056
>    O              0.556         1.056     -0.250
>    O              1.056        -0.250     -0.556
>    O             -0.250        -0.556      1.050
> 
> K_POINTS automatic
>  14 14 14   3*0
>