Search found 5 matches

by sbphys
Tue Sep 17, 2019 11:10 pm
Forum: Ground state
Topic: Chksymbreak problem although cubic structure is symmetric
Replies: 1
Views: 654

Chksymbreak problem although cubic structure is symmetric

Dear all, I have been using abinit to do ground state calculation for a nonspinpolarized situation. My structure is perfectly cubic symmetric. My kpoint grid in the input file is chosen as 6 6 6 which should be symmetric for a cubic symmetric system. But after running it shows me error. --- !ERROR s...
by sbphys
Tue Sep 17, 2019 10:44 pm
Forum: Link to other codes
Topic: Pseudopotential for Pr element with f orbital forzen at core
Replies: 1
Views: 792

Pseudopotential for Pr element with f orbital forzen at core

Dear all,

Please help me to find a pseudopotential for the Pr element containing f orbitals not in the valence but in the core. I cannot find such potential to use with abinit.


Thank you,

Santu
by sbphys
Fri Sep 13, 2019 7:21 pm
Forum: Ground state
Topic: Chksymbreak=1 error though structure is symmetric
Replies: 1
Views: 565

Chksymbreak=1 error though structure is symmetric

Dear all, I am running a simple self-consistent ground-state calculation with FCC cubic lattice (original space group 227 but primitive cell is fcc). My structure is symmetric as it should be for 227 space group. But when I run the abinit it shows error, --- !ERROR src_file: symkpt.F90 src_line: 231...
by sbphys
Fri Sep 13, 2019 5:47 pm
Forum: Link to other codes
Topic: Pr pseudopotential with f state forzen in core
Replies: 0
Views: 1182

Pr pseudopotential with f state forzen in core

Dear experts, I am quite new in abinit. I want to do noncollinear calculation using abinit and I need Pr pseudopotential which should have f states forzen in the core. I have got one pseudopotential for Pr element in Pr.GGA_PBE-JTH.xml where valence electrons have 4f states. I need a pseudopotential...
by sbphys
Mon Aug 19, 2019 8:57 pm
Forum: Ground state
Topic: Zeemanfield+spin-orbit
Replies: 0
Views: 1014

Zeemanfield+spin-orbit

Dear experts, I am very new to abinit. The calculation with Zeeman field with spin-orbit coupling for a nonmagnetic system brings me to do the calculation with abinit package. For example, Na3Bi is a nonmagnetic system with spin-orbit coupling. In that case, I am facing problem with making input fil...