I do not think tetrahedra work with a user-provided list of k-points. In the input documentation, it is explicitly specified that an automatic uniform grid must be provided.
Paolo On Fri, Mar 24, 2017 at 9:48 AM, Oier Arcelus <oarce...@hotmail.com> wrote: > > Dear All, > > > I know that this issue have already been discussed, but I could not extract > any information that could help me, so I decided to post the issue I had. > > > The thing is that if I do a scf calculation with automatic k-points '2 4 5 > 0 0 0' the calculation runs perfectly fine, and the bandstructure and DOS > (nscf with automatic k-points) that I get are totally correct. However when > I want to extract the wannier functions, I know that the atomic positions, > k_points and everything must be extactly the same in both the pw-calculation > and in the wannier90 inputs. For this, I run a nscf calculation with the > kpoint list that is generated from running the perl script kmesh.pl with > kpoint 2 4 5, and I include them all using K_POINTS {crystal} card. When I > run the calculation I get an error in routine tetrahedra (I'm using the > tetrahedron method) saying 'Error cannot remap grid on k-point list'. I've > activated the nosym = .true. tag to see if that could be the problem but the > error message keeps appearing. I've also inspected the 18 irreducible > k-points from the scf calculation and they look consistent with those > generated by the script (not irreducible). I paste the input file above. Any > help and suggestion will be much appreciated. > > > &control > calculation='nscf' > restart_mode='from_scratch', > disk_io='low' > pseudo_dir='/home/upf_files', > outdir='./' > prefix='pnma.scf' > tstress = .false. > tprnfor = .false. > nstep = 0 > / > &system > ibrav = 8 > A = 10.3936 > B = 6.1977 > C = 4.9357 > cosAB = 0.0 > cosBC = 0.0 > cosAC = 0.0 > nat= 28 > ntyp= 4 > ecutwfc = 90 > ecutrho = 1080 > nosym = .true. > nbnd = 170 > occupations='tetrahedra' > nspin = 1 > / > &electrons > electron_maxstep = 100 > conv_thr = 1.0D-7 > diagonalization='david' > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Na 23.0 Na.pz-spn-rrkjus_psl.0.2.UPF > P 31.0 P.pz-n-rrkjus_psl.0.1.UPF > Fe 56.0 Fe.pz-spn-rrkjus_psl.0.2.1.UPF > O 16.0 O.pz-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS (crystal) > Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 > Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 > Na 0.0000000000000000 0.5000000000000000 0.0000000000000000 > Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 > P 0.1077999990000009 0.7500000000000000 0.4419000150000016 > P 0.8921999929999984 0.2500000000000000 0.5580999849999984 > P 0.3921999929999984 0.2500000000000000 0.9419000150000016 > P 0.6078000070000016 0.7500000000000000 0.0580999849999984 > Fe 0.2874999940000009 0.7500000000000000 0.9853000040000026 > Fe 0.7124999759999966 0.2500000000000000 0.0146999959999974 > Fe 0.2125000059999991 0.2500000000000000 0.4853000040000026 > Fe 0.7875000240000034 0.7500000000000000 0.5146999959999974 > O 0.1114000009999998 0.7500000000000000 0.7542999980000005 > O 0.8885999920000032 0.2500000000000000 0.2457000019999995 > O 0.3885999920000032 0.2500000000000000 0.2542999980000005 > O 0.6114000079999968 0.7500000000000000 0.7457000019999995 > O 0.4663999970000035 0.7500000000000000 0.1623000060000024 > O 0.5335999730000012 0.2500000000000000 0.8377000090000024 > O 0.0336000029999965 0.2500000000000000 0.6622999909999976 > O 0.9664000269999988 0.7500000000000000 0.3377000090000024 > O 0.1753000020000002 0.9433000089999979 0.3102000060000023 > O 0.8246999979999998 0.0566999910000021 0.6898000240000002 > O 0.3246999979999998 0.0566999910000021 0.8101999759999998 > O 0.6753000020000002 0.9433000089999979 0.1897999939999977 > O 0.8246999979999998 0.4433000089999979 0.6898000240000002 > O 0.1753000020000002 0.5566999910000021 0.3102000060000023 > O 0.6753000020000002 0.5566999910000021 0.1897999939999977 > O 0.3246999979999998 0.4433000089999979 0.8101999759999998 > K_POINTS (crystal) > 40 > 0.00000000 0.00000000 0.00000000 2.500000e-02 > 0.00000000 0.00000000 0.20000000 2.500000e-02 > 0.00000000 0.00000000 0.40000000 2.500000e-02 > 0.00000000 0.00000000 0.60000000 2.500000e-02 > 0.00000000 0.00000000 0.80000000 2.500000e-02 > 0.00000000 0.25000000 0.00000000 2.500000e-02 > 0.00000000 0.25000000 0.20000000 2.500000e-02 > 0.00000000 0.25000000 0.40000000 2.500000e-02 > 0.00000000 0.25000000 0.60000000 2.500000e-02 > 0.00000000 0.25000000 0.80000000 2.500000e-02 > 0.00000000 0.50000000 0.00000000 2.500000e-02 > 0.00000000 0.50000000 0.20000000 2.500000e-02 > 0.00000000 0.50000000 0.40000000 2.500000e-02 > 0.00000000 0.50000000 0.60000000 2.500000e-02 > 0.00000000 0.50000000 0.80000000 2.500000e-02 > 0.00000000 0.75000000 0.00000000 2.500000e-02 > 0.00000000 0.75000000 0.20000000 2.500000e-02 > 0.00000000 0.75000000 0.40000000 2.500000e-02 > 0.00000000 0.75000000 0.60000000 2.500000e-02 > 0.00000000 0.75000000 0.80000000 2.500000e-02 > 0.50000000 0.00000000 0.00000000 2.500000e-02 > 0.50000000 0.00000000 0.20000000 2.500000e-02 > 0.50000000 0.00000000 0.40000000 2.500000e-02 > 0.50000000 0.00000000 0.60000000 2.500000e-02 > 0.50000000 0.00000000 0.80000000 2.500000e-02 > 0.50000000 0.25000000 0.00000000 2.500000e-02 > 0.50000000 0.25000000 0.20000000 2.500000e-02 > 0.50000000 0.25000000 0.40000000 2.500000e-02 > 0.50000000 0.25000000 0.60000000 2.500000e-02 > 0.50000000 0.25000000 0.80000000 2.500000e-02 > 0.50000000 0.50000000 0.00000000 2.500000e-02 > 0.50000000 0.50000000 0.20000000 2.500000e-02 > 0.50000000 0.50000000 0.40000000 2.500000e-02 > 0.50000000 0.50000000 0.60000000 2.500000e-02 > 0.50000000 0.50000000 0.80000000 2.500000e-02 > 0.50000000 0.75000000 0.00000000 2.500000e-02 > 0.50000000 0.75000000 0.20000000 2.500000e-02 > 0.50000000 0.75000000 0.40000000 2.500000e-02 > 0.50000000 0.75000000 0.60000000 2.500000e-02 > 0.50000000 0.75000000 0.80000000 2.500000e-02 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum