[Pw_forum] RV: Error cannot remap grid on k-point list

Paolo Giannozzi p.giannozzi at gmail.com
Mon Mar 27 19:14:21 CEST 2017


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 <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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-- 
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



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