[Wannier] Error cannot remap grid on k-point list
Jonathan Yates
jonathan.yates at materials.ox.ac.uk
Fri Mar 24 10:47:29 CET 2017
Oier,
I think the tetrahedron method in PWSCF requires the k-point to be generated using the “automatic” option. Despite the fact that you have given it a regular grid that should (in theory) work I suspect the code isn’t able to figure this out.
So just change the occupation method to smearing for the nscf part - you aren’t going to the use the occupations anyhow.
Jonathan
On 24 Mar 2017, at 08:46, Oier Arcelus <oarcelus at 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
>
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