The following example crashes with 1 k_point but works if you increase the kpoints (tested on qe 6.2 with intel compiler)
&SYSTEM ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600, occupations="fixed", nat=2,ntyp=2,tot_charge=0.000000, noncolin=.true., lspinorb=.true. starting_magnetization(1)=0.3, starting_magnetization(2)=0.0 lda_plus_u=.true. lda_plus_u_kind=1 Hubbard_U(2)=2.2 Hubbard_J(2,2)=1.75 Hubbard_J(2,1)=0.0 / &ELECTRONS mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150 / ATOMIC_SPECIES O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (angstrom) Fe 0.0000 0.0000 0.0000 O 0.0000 0.0000 1.82000 K_POINTS (automatic) 1 1 1 0 0 0 gives: iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-11, avg # of iterations = 40.0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (13): error while reading from file ".//SOC.hub1" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% (the file SOC.hub1 is created but has 0 bytes). now increasing the k points to 1 2 1 0 0 0 the calculation runs to end; Note that the values above are a maybe a bit random as I was just trying to figure out where the error comes from! HTH, Chris On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf <wolf.christoph@qns.science> wrote: > 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, 2018 at 8:01 PM, Christoph Wolf < > wolf.christoph@qns.science> 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 error and complains about the missing prefix.hub1 file, which >> is, indeed, empty; The calculation works without hubbard_U or without >> noncolin (only LSDA) but not both. >> >> Is this not implemented or does the error lie on my side? >> >> &SYSTEM >> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600, >> starting_magnetization(1)=1,occupations="fixed", >> nat=2,ntyp=2,tot_charge=0.000000, >> lda_plus_U=.true.,Hubbard_U(1)=5, lda_plus_U_kind=1, noncolin=.true., >> lspinorb=.true. >> / >> >> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box >> >> Any help is greatly appreciated! >> >> Best, >> Chris >> -- >> Postdoctoral Researcher >> Center for Quantum Nanoscience, Institute for Basic Science >> Ewha Womans University, Seoul, South Korea >> >> > > > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > > -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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