[Pw_forum] shape of the wave function in reciprocal space

[Ari P Seitsonen]

Dear Issam AD Issam,

   Like I already mentioned in the previous e-mail, please sign your 
e-mails to this forum with your affiliation.

   One of your pseudo potentials is of ultra-soft/Vanderbilt type, then one 
usually better use ecutrho = 6-8 x ecutwfc; please read the documentation.

   You do not close the first two namelists.

   One further possibility is that you have non-ASCII characters in your 
input, like TAB-characters; a good tool is 'dos2unix' applied to the input 
file.

     Greetings,

        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:

> thank you Ari Paavo Seitsonen for your observations, ibrav=5 means bravais-lattice  Trigonal R and for ecutrho it's not worth to set it because
> ecutrho=4*ecutwfc ,but despite all that  changes there is no succes i received same error
> thank you any way
> 
> 
> 2017-05-26 11:56 GMT+00:00 Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>:
>
>       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
> 
> 
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> 
>