[QE-users] Problem using ph.x with DFPT+U in QE 6.4(.1)

Dear all, I’m testing phonon calculations using ph.x with DFPT+U from QE 6.4, however the calculation always stops at the line “Calculating the dnsorth_cart matrix…” with an output error “forrtl: severe (174): SIGSEGV, segmentation fault occurred” (Input and output attached). I ran my system w

Re: [QE-users] charge is wrong: smearing is needed

Dear Mohamed, At least you have an odd number of electrons but you do not specify a spin polarisation in your input. The system might well be a doublet or a quartet... You can also try using with the smearing/broadening of the occupation numbers: It does not harm, and if and when the se

[QE-users] charge is wrong: smearing is needed

Dear all I am tried many times to do relax step for GQDs structures using an attached input file but I faced the error attached also here. I am used the same input file for the same structure in case of oxygen passivation ( not nitrogen ) and no errors appeared. thanks *Mohammed A. Abdelati* *Assi

Re: [QE-users] Fw: Problem with SOC

Dear Kostov First of all, please add your signature (affiliation/university/position) About the difference between SP and SOC calculation: The magnetism in SOC calculation in non-collinear so if you give to the code just the magnitude of the magnetic moments it could not be enough to reach the ri