I tried the way you suggested, tried replacing "relax" by "scf", however , I still face the same issue: No convergence even after 100 iterations. Following is the input file:
PS: I want to calculate isolated energy of CaO using example05/PW (i.e Martyna-Tuckerman) method. #!/bin/sh for a in 30 do cat > ${a}.in << EOF &CONTROL calculation = 'relax' prefix = "${a}", pseudo_dir = "/home/userpooja/pv/cohesive/pseudo/", outdir = "/home/userpooja/pv/cohesive/", / &SYSTEM ibrav = 1, celldm(1) = $a, nat = 2, ntyp = 2, ecutwfc = 100.D0, nbnd = 8 assume_isolated = 'martyna-tuckerman' / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.7D0, startingwfc = 'random' / &IONS / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Ca 0.0 0.0 0.0 O 0.5 0.5 0.5 K_POINTS Gamma EOF mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/pw.x < ${a}.in > ${a}.out done Any kind of help is appreciated. Thanks and Regards. On Fri, Jun 26, 2020 at 11:58 AM Pietro Delugas <pdelu...@sissa.it> wrote: > Hello > > > > In ATOMIC_POSITIONS you need to specify the units that you are using for > the coordinates, if you don’t put anything he program assumes alat units > and puts the 2 atoms very far apart. > > > > If you actually wanted compute the two separated atoms specifying > startingwfc=’random’ in the &electrons name list may help. In this case I > would also chose calculation=’scf’ in &control. > > > > Regards - Pietro > > > > Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for > Windows 10 > > > > *From: *Pooja Vyas <poojavyas...@gmail.com> > *Sent: *Friday, June 26, 2020 8:12 AM > *To: *Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > *Subject: *[QE-users] Energy of isolated atom of CaO > > > > Dear users, > > I want to calculate cohesive energy of CaO. I'm using cluster_example/PW > which uses assume_isolated = 'martyna_tuckerman' . Following is my input > script: > > > > #!/bin/sh > for a in 30 > do > cat > ${a}.in << EOF > &CONTROL > calculation = 'relax' > prefix = "${a}", > pseudo_dir = "/home/user/pv/cohesive/pseudo/", > outdir = "/home/user/pv/cohesive/", > / > &SYSTEM > ibrav = 1, > celldm(1) = $a, > nat = 2, > ntyp = 2, > ecutwfc = 100.D0, > assume_isolated = 'martyna-tuckerman' > / > &ELECTRONS > conv_thr = 1.D-8, > mixing_beta = 0.7D0, > / > &IONS > / > ATOMIC_SPECIES > Ca 40.078 Ca.pbe-nsp-van.UPF > O 15.999 O.pbe-van_ak.UPF > ATOMIC_POSITIONS > Ca 0.0 0.0 0.0 > O 0.5 0.5 0.5 > K_POINTS Gamma > > EOF > > mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/pw.x < ${a}.in > > ${a}.out > done > done > > > > My lattice constant is around 8 a.u , so I assumed the box size to be 3 > times of it. But when I run the script, the convergence was not achieved > even after 100 iterations. Then I tried to take small box size of about 16 > bohr. That too didn't work. Then I even tried reducing ecutwfc and > mixing_beta..but same error was obtained. Can anyone suggest what can I do > to resolve the issue? > > Any kind of help is appreciated. > > Thanks and regards. > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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