[QE-users] Problem with ph.x
Carlos Reis
carlos.loia.reis at gmail.com
Tue Mar 23 10:45:47 CET 2021
Dear Paolo
Thank you very much for your feedback.
Is there any tool that I can use to convert the unit cell vectors and
atomic positions in a format so that q-e recognize the correct symmetry and
generates the appropriate input for q-e?
Best regards,
Carlos Reis.
On Mon, Mar 22, 2021 at 8:50 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> Well, no, it's the same problem that was reported some time ago. Your
> lattice has a higher symmetry (tetragonal I) than triclinic (ibrav=14):
> ibrav = 7, celldm(1) = 16.22739617, celldm(3) = 0.6324556
> corresponding to crystal axes (alat units)
> a(1) = ( 0.500000 -0.500000 0.316228 )
> a(2) = ( 0.500000 0.500000 0.316228 )
> a(3) = ( -0.500000 -0.500000 0.316228 )
> with atomic positions (no warranty):
> ATOMIC_POSITIONS {alat}
> Si 0.0000000 0.0000000 0.0000000
> Si 0.4000000 0.8000000 0.0000000
> Si 0.6000000 0.2000000 0.0000000
> Si 0.2000000 0.4000000 0.0000000
> Si 1.0000000 0.5000000 0.1581139
> Si 0.6000000 0.7000000 0.1581139
> Si 0.4000000 0.3000000 0.1581139
> Si 0.2000000 -0.1000000 0.1581139
> C 0.8000000 0.6000000 0.0000000
> C 0.8000000 0.1000000 0.1581139
>
> The symmetry searching algorithm detects one symmetry, in addition to the
> identity, and this is compatible with the FFT grid computed for the
> tetragonal I lattice (48 48 48: the three lattice vectors have the same
> length), but not for the triclinic lattice (60 60 48: two vectors have the
> same length, different from the third).
>
> Paolo
>
> On Mon, Mar 22, 2021 at 9:35 AM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> Very strange. I have opened an item in the "Issues" section:
>> https://gitlab.com/QEF/q-e/-/issues/301
>> Paolo
>>
>> On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis <carlos.loia.reis at gmail.com>
>> wrote:
>>
>>> Hello
>>>
>>> I use this file to perform a scf calculation
>>>
>>> &CONTROL
>>> calculation = 'scf',
>>> pseudo_dir = '.',
>>> wf_collect = .true.,
>>> /
>>> &SYSTEM
>>> ibrav = 14,
>>> celldm(1) = 16.22739617
>>> celldm(2) = 1.00000000
>>> celldm(3) = 0.77459667
>>> celldm(4) = 0.64549723
>>> celldm(5) = 0.64549723
>>> nat = 10 ,
>>> ntyp = 2 ,
>>> nbnd = 28 ,
>>> ecutwfc = 30.000 ,
>>> /
>>> &ELECTRONS
>>> diagonalization = 'david',
>>> /
>>> ATOMIC_SPECIES
>>> Si 28.085500 Si.UPF
>>> C 12.011000 C.UPF
>>> ATOMIC_POSITIONS {crystal}
>>> Si -0.00000000 -0.00000000 0.00000000
>>> Si 0.40000000 0.80000000 0.00000000
>>> Si 0.60000000 0.20000000 0.00000000
>>> Si 0.20000000 0.40000000 0.00000000
>>> Si 0.75000000 0.25000000 0.50000000
>>> Si 0.35000000 0.45000000 0.50000000
>>> Si 0.15000000 0.05000000 0.50000000
>>> Si -0.05000000 -0.35000000 0.50000000
>>> C 0.80000000 0.60000000 0.00000000
>>> C 0.55000000 -0.15000000 0.50000000
>>> K_POINTS {automatic}
>>> 4 4 4 1 1 1
>>>
>>> and then I run ph.x with this input file:
>>>
>>> --
>>> &inputph
>>> prefix = 'pwscf',
>>> epsil = .false.,
>>> fildyn = 'pwscf.dyn',
>>> ldisp = .true.
>>> fildvscf = 'dvscf'
>>> nq1=1,
>>> nq2=1,
>>> nq3=1,
>>> /
>>>
>>> Program PHONON v.6.7MaX starts on 16Mar2021 at 17:18:57
>>>
>>> This program is part of the open-source Quantum ESPRESSO suite
>>> for quantum simulation of materials; please cite
>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>>> URL http://www.quantum-espresso.org",
>>> in publications or presentations arising from this work. More
>>> details at
>>> http://www.quantum-espresso.org/quote
>>>
>>> Parallel version (MPI), running on 16 processors
>>>
>>> MPI processes distributed on 1 nodes
>>> K-points division: npool = 16
>>> Waiting for input...
>>> Reading input from standard input
>>>
>>> Reading xml data from directory:
>>>
>>> ./pwscf.save/
>>> file C.UPF: wavefunction(s) 3d renormalized
>>>
>>> IMPORTANT: XC functional enforced from input :
>>> Exchange-correlation= PZ
>>> ( 1 1 0 0 0 0 0)
>>> Any further DFT definition will be discarded
>>> Please, verify this is what you really want
>>>
>>>
>>> G-vector sticks info
>>> --------------------
>>> sticks: dense smooth PW G-vecs: dense smooth PW
>>> Sum 2521 2521 821 30009 30009 5631
>>>
>>> Reading collected, re-writing distributed wavefunctions
>>>
>>>
>>> Dynamical matrices for ( 1, 1, 1) uniform grid of q-points
>>> ( 1 q-points):
>>> N xq(1) xq(2) xq(3)
>>> 1 0.000000000 0.000000000 0.000000000
>>>
>>> Saving dvscf to file. Distribute only q points, not irreducible
>>> represetations.
>>>
>>> Calculation of q = 0.0000000 0.0000000 0.0000000
>>> warning: symmetry operation # 2 not compatible with FFT grid.
>>> 1 0 0
>>> 0 1 0
>>> 1 1 -1
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> Error in routine phq_setup (1):
>>> FFT grid incompatible with symmetry
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>
>>> Is there any way to easily fix this? should I have to manually specify
>>> nr1, nr2, nr3?
>>>
>>> Any help is appreciated.
>>>
>>> Best regards,
>>> Carlos Reis.
>>>
>>>
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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