[QE-users] Regarding band calculations using HSE hybrid functionals
Dear all, Currently I am working on bismuth ferrite using PBE exchange functionals which unfortunately predicts it to be a metal (It is a semiconductor of bandgap of about 2.67 eV). In view of this wrong prediction, I started using hybrid functionals, I was slightly confused about using hybrid functionals for bandgap and DOS as it cannot be used for nscf calculation after reading the QE input file description and watching other videos on youtube. I wanted to request if anybody can explain the workflow for finding the bandgap and DOS using Hybrid functionals. Thanks in advance. Regards, Srihari N V Research scholar Department of Physics Manipal Institute of Technology Manipal ___ 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] Fortran runtime error: Disk quota exceeded
Dear QE team and users I run an THERMO_PW code to obtain the elastic constants for a complex system (40 atoms). After long time of running, namely, near the end of calculations the code was terminated and I have got this message in slurm file: -- Job 163403 is running on comp087 sh: gnuplot: command not found At line 186 of file io_base.f90 (unit = 4, file = './/g15/zn3p2.save/wfc59.dat') *Fortran runtime error: Disk quota exceeded** * Error termination. Backtrace: Could not print backtrace: DWARF underflow in .debug_info at 866585 #0 0x2b72596b2dba #1 0x2b72596b3875 #2 0x2b72596b3ffa #3 0x2b72598abf67 #4 0x2b72598ac090 #5 0x2b72598ac9e8 #6 0xb68498 #7 0x966dda #8 0x9617c0 #9 0x446820 #10 0x47efba #11 0x416f26 #12 0x4045ca #13 0x2b7259c68554 #14 0x404619 #15 0x -- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -- -- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[60482,1],0] Exit code: 2 -- Please, I would not like to restart from the beginning? I need your advise please. Thanks a lot for your help. Dr. Tarek Hammad. ___ 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] Temperature effect
Hello, I want to study the effect of temperature on the mechanical properties pure metal element and metallic alloy like elastic constant, energy formation of defects … I have been calculated it at the ground state at 0K. Can anyone suggest me which expression of Q.E. need to do this calculation please? Best regards, Sally ___ 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
