[Pw_forum] shape of the wave function in reciprocal space
Issam AD Issam
maspi2016peace at gmail.com
Fri May 26 16:18:52 CEST 2017
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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