Re: [QE-users] two U values for the same element in a system

Dear Xiongyi, just list the two Fe atoms as of different kind, for example Fe1 and Fe2, obviously corresponding to the same pseudopotential. Then you can use two different values for Hubbard_U. If you don't know which values to use, keep in mind that the hp.x code of the QE distribution, allows yo

Re: [QE-users] two U values for the same element in a system

Dear Matteo Thanks for your reply! I will try it. BTW, I am using QE6.3, but it didn’t include hp.x. Best regards, LIANG Xiongyi Postdoctoral Fellow City University of Hong Kong From: Matteo Cococcioni Sent: 2020年9月23日 16:29 To: Quantum ESPRESSO users Forum

[QE-users] How to find ground state energy??

Hi Everyone, I want to find ground state energy of the HCP Ti and O atoms to do formation energy calculation. Is there any other individual calculation to get ground state energy for the above atoms or the total energy of a relax calculation is enough?? please find the attached files for the refe

Re: [QE-users] How to find ground state energy??

You have to use final energy from your relax calculations. If you have achieved convergence. That depends on many factors. You can find many tutorials online. On Wed, Sep 23, 2020 at 9:20 AM Vivek Christhunathan wrote: > > > > > > > > > > > > > Hi Everyone, > > > > > > > > > > I want to find gr

Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi) (Robert Molt)

Dear Molt, I'm happy to hear it and for helping you. Thank you for that kind reply. Bests. * Marcelo Albuquerque* On Wed, Sep 23, 2020 at 7:01 AM, Robert Molt wrote: > Mr. Albuquerque, > > I wanted to thank you for citing original papers. I am always trying to > find the foundational pap

[QE-users] Orbital magnetization and GIPAW

Dear all, I have found a paper (PHYSICAL REVIEW B 81, 060409
R
2010) in which the orbital magnetization of Fe,Co and Ni is calculated by the GIPAW method. The authors mention that the method is implemented in Quantum Espresso. However, I do not find any hint in the Quantum Espresso distrib

[QE-users] regarding pw.x not working

respected sir, i am the new user just installed linux and then quantum espresso 6.5 in it, with parallel version. i just try to give input file i got error from pw.x that not able to run. know when i go to run example i got an error: gaurav@gaurav-HP-ProBook-4330s-A5V96AV:~/quan

[QE-users] Noncollinear calculation from collinear wfc

Hi All, I’d like to know if a noncollinear calculation can be started from a collinear wfc. I always get “Error in routine read_wfc (29): cannot open restart file run/run.save/wfc1 for reading”. I tried a few things like 1. nosym=.true. and noinv=.true. in the collinear calculation, to make

Re: [QE-users] Noncollinear calculation from collinear wfc

Hi collinear and non collinear wave functions are different, so it's not possible use collinear wfc to start a non collinear one. You can though use the collinear density. You should use restart='from_scratch' and  startingpot='file'. The starting non collinear magnetisation in this case  will be o