Hello,what you are getting seems pretty normal to me, but I think it can be improved. Your calculation converges very badly, partially because spin-orbit is difficult but also because the starting magnetization is off by a factor three. Now that you have an idea of how strong the magnetization is, it will be more efficient to use its value as a starting point.
The code is able to complete a single relax step before it is killed by the scheduler, and because it does not stop cleanly (setting variable max_seconds) the wavefunctions cannot be used to restart it. Hence when you restart, it has to redo all the convergence from scratch.
Also, you used a very lax threshold for the scf calculation, which may have led to noisy forces, but energy is indeed going down, so this may not be a problem. You also use an extremely large cutoff. If you cannot afford more CPU time, it is better to start with a lower cutoff and a tighter convergence threshold. Actually, it is better to start without spin-orbit coupling and do an initial relax. Then do a calculation with spin-orbit and check how strong are the forces, and eventually relax a bit more.
Finally, you are using 40 CPUs over three nodes, which seems very odd to me as 40 is not divisible by three.
On 18/07/2024 09:28, Suraj P wrote:
Hello, Please find the attached script file (Ni111.sh). I have already attached the input and output files. The links of the same are as follows: input (Ni(111)): https://drive.google.com/file/d/1PPb6PvDpJECKrtNUSL8RzI73V7XL1zSW/view?usp=drive_link output1: https://drive.google.com/file/d/1Hb5mqXD5Wr3jpE81Aww7v0h_Uqa96bX4/view?usp=drive_link input2:-----> used for restarting https://drive.google.com/file/d/1VeHWLRoAoP7iVAvEAtCCQZrEit2N4eZZ/view?usp=drive_link output2afterrestarting: https://drive.google.com/file/d/12suf8CbOun1JpA_vewfQJgApD05QotpC/view?usp=drive_link The file size is more than 200kB so I have to upload it through link. Thanking you Suraj _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
