[QE-users] No plane waves found: running on too many processors?
I was vc-relaxing a bulk structure of a Rare Earth element "Gd" and it was taking so long for *48 processors*. Now when i tried to run *pw.x* on *240 processors* there occurred an error as follows " from n_plane_waves : error # 1 No plane waves found: running on too many processors? " I have searched through the mail archives and found a 10 years old thread about it, a useful discussion between Payam Norouzzadeh and *Paolo Giannozzi. *Though it was suggested to reduce the number of processors, the issue was gone. I want to ask the reason for the error in the first place. Is Quantum ESPRESSO limited to some specific maximum number of processors that it can use ? If it is so, how many maximum processors can be used ? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] f-orbital of Rare-Earth elements in USPP
I was calculating PDOS for a material including Gd atom doping using ultrasoft-pseudopotentials (USPP). I observed there is no f-orbital file for Gd when I used USPP (Gd.pbe-spdn-rrkjus_psl.1.0.0.UPF). But when I use PAW-PP for Gd (Ga.pbe-dn-kjpaw_psl.1.0.0.UPF) there come-up a clear sharp peak of density of states for f-orbital of Gd. What are the possible reasons for this? Is it an issue or am I missing something? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Installing Quantum-Espresso on Cluster running Scientific Linux (Red-Hat Derivative)
I have set-up a Computer Cluster for computational research work, the specifications for the system are attached with this email. The system is running on "Scientific Linux release 7.9 (Nitrogen)" Kindly guide how to install quantum-espresso on this system ? and which compiler will deliver the best compiled version of Quantum Espresso ? [image: image.png] ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
