[Pw_forum] shape of the wave function in reciprocal space

[Issam AD Issam]

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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