Please let me know if this is the correct way to get isolated energies or not. Does input script require any modifications? Thanks.
On Sat, Jun 27, 2020 at 4:55 PM Pooja Vyas <[email protected]> wrote: > The other way I tried computing isolated energy of Ca and O, is using the > following separate inputs for Ca and O. Are the input scripts valid? The > energies got converged for the following scripts. > > On Sat, Jun 27, 2020 at 4:45 PM Pietro Delugas <[email protected]> wrote: > >> Dear Pooja >> >> I might not have understooo what you want to do. >> >> >> >> Looking at your input it looks like you are not actually computing the >> energy of an isolated system, but instead the energy of >> >> rocksalt CaO. In that case it is not isolated system, remove >> assume_isolated from the input, use sensible values for alat and the >> computation should converge. >> >> >> >> Pietro >> >> >> >> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for >> Windows 10 >> >> >> >> *From: *Pooja Vyas <[email protected]> >> *Sent: *Saturday, June 27, 2020 11:56 AM >> *To: *Quantum ESPRESSO users Forum <[email protected]> >> *Subject: *Re: [QE-users] Energy of isolated atom of CaO >> >> >> >> 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 <[email protected]> >> 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 <[email protected]> >> *Sent: *Friday, June 26, 2020 8:12 AM >> *To: *Quantum ESPRESSO users Forum <[email protected]> >> *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 [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > >
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