Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Oh well. Please try the following patch: diff --git a/PW/src/new_ns.f90 b/PW/src/new_ns.f90 index e6bd283b7..53552c1e3 100644 --- a/PW/src/new_ns.f90 +++ b/PW/src/new_ns.f90 @@ -333,10 +333,10 @@ SUBROUTINE new_ns_nc(ns) DO ik = 1, nks npw = ngk (ik) - IF (nks > 1) & + IF (nks >

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

The following example crashes with 1 k_point but works if you increase the kpoints (tested on qe 6.2 with intel compiler) ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600, occupations="fixed", nat=2,ntyp=2,tot_charge=0.00, noncolin=.true., lspinorb=.true. starting_magnetization(1)=0.3,

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

On Sun, Feb 4, 2018 at 1:00 PM, Christoph Wolf wrote: > sorry for the late response; the problem seems to be that I have specified > only one k-point. The system complains about gamma tricks but not about a > single k point (1 1 1 0 0 0), when I double the k points

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Dear all, sorry for the late response; the problem seems to be that I have specified only one k-point. The system complains about gamma tricks but not about a single k point (1 1 1 0 0 0), when I double the k points the files are properly written! Thanks for your help! Chris On Thu, Jan 25,

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Is PW/example/example12 working? On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf wrote: > Dear all, > > I am trying to perform a calculation with SOC/Noncolin and hubbard_u, > however the calculation fails after the first iteration of the SCF cycle > with an i/o