[QE-users] Problem with ph.x
Paolo Giannozzi
p.giannozzi at gmail.com
Mon Mar 22 21:49:21 CET 2021
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.
>>
>>
>>
>> _______________________________________________
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>> users mailing list users at lists.quantum-espresso.org
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>
>
>
> --
> 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
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