[Pw_forum] shape of the wave function in reciprocal space
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Fri May 26 20:44:40 CEST 2017
Dear Issam AD Issam,
1) For the third time: PLEASE sign your posts to this forum with your
affiliation,
2) Like I wrote already, you do not close the first two namelists. I
already managed to run your input after the minor modifications that I
suggested earlier.
I suggest that you start with the examples and tests that are available
at the web site to familiarise with the code, and discuss the issues with
your supervisor.
Good Luck,
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:
> i tried again with high ecutrho this time (x 8) but without succes, the same error has been received i
> checked the input , it's sems it's correct but the output file exhibits the error
>
> 2017-05-26 14:32 GMT+00:00 Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>:
>
> 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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