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 <[email protected]>: > > 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 / [email protected] / 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 >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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