[QE-users] Error during calculation U parameter with hp.x

Mon Jun 3 11:24:02 CEST 2024

Very likely this is the correct answer. If you look at the symmetry 
operations, there are a few that mix the c axis with the a or b axis. 
This is not a problem until one tries to apply symmetry operations to a 
real-space grid. Since this is along the three crystal axis, it cannot 
transform into itself because the c axis has different length from the a 
or b axis.

Paolo

On 6/3/24 11:08, Lorenzo Bastonero wrote:
> Dear Maria,
> 
> I think that the error should disappear if you use the corresponding 
> `ibrav` (plus the other associated parameters, like a,b,c,…), and NOT 
> the more general ibrav=0.
> There are several programs allowing you to get these parameters. For 
> instance, `cell2ibrav.x` which comes with QE; but there are also other 
> tools, e.g. in Python (I believe `qe_tools` or similar).
> 
> Hope this helps.
> 
> Best,
> Lorenzo
> 
> ********************************
> Lorenzo Bastonero
> 
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
> 
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
> 
> http://www.hmi.uni-bremen.de/
> 
>> Il giorno 3 giu 2024, alle ore 10:18, Maria Francisca Coelho Queirós 
>> <up201805084 at edu.fc.up.pt> ha scritto:
>>
>> Dear QE Members,
>>
>> I have been trying to calculate the U parameter for my system 
>> (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and 
>> the error reported below comes up:
>>    =--------------------------------------------=
>>                  SOLVE THE LINEAR SYSTEM
>>       =--------------------------------------------=
>>
>>       atom #  1   q point #   1   iter #   1
>>
>>      Pert. #  1: Fermi energy shift (Ry) =     9.3031E-01    -2.3327E-11
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>      Message from routine scale_sym_ops:
>>      found rotation not compatible with FFT grid
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      Error in routine scale_sym_ops (8):
>>      incompatible FFT grid
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      stopping ...
>>
>>
>>
>> I have already checked with an example of the LiCoO2 system and it 
>> worked, without any error problem.
>> I attach the input files, and appreciate any help regarding this issue:
>> &CONTROL
>>   calculation = 'scf'
>>   etot_conv_thr =   9.0000000000d-05
>>   forc_conv_thr =   1.0000000000d-04
>>   outdir = './tmp'
>>   prefix = 'I_42m'
>>   pseudo_dir = '/mnt/beegfs/users/mqueiros/workdir/praseodymium'
>>   tprnfor = .true.
>>   tstress = .true.
>>   !verbosity = 'high'
>> /
>> &SYSTEM
>>   degauss =   0.001
>>   ecutwfc =   130
>>   ecutrho =   780
>>   ibrav = 0
>>   nat = 9
>>   nosym = .false.
>>   nspin = 2
>>   ntyp = 3
>>   occupations = 'smearing'
>>   smearing = 'mp'
>>   !starting_magnetization(2) =   1.0000000000d-01
>>   starting_magnetization(1) =   5.3846153846d-01
>>   !starting_magnetization(3) =   1.0000000000d-01
>> /
>> &ELECTRONS
>>   conv_thr =   1.8000000000d-12
>>   electron_maxstep = 500
>>   mixing_beta =   0.4
>> /
>> &ions
>>    ion_dynamics = 'bfgs'
>> !    !ion_dynamics='damp'
>> /
>> &CELL
>>    !cell_dynamics='damp-w'
>>    cell_dynamics='bfgs'
>> /
>> ATOMIC_SPECIES
>> Pr     140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
>> O      15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
>> S      32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
>> ATOMIC_POSITIONS crystal
>> Pr            0.3263631214        0.3263631214        0.6527262428
>> Pr            0.6736368786        0.6736368786        0.3472737572
>> O             0.1444875385        0.7361229855        0.8806105240
>> O             0.7361229855        0.1444875385        0.8806105240
>> O             0.8555124615        0.8555124615        0.1193894760
>> O             0.2638770145        0.2638770145        0.1193894760
>> O             0.7500000000        0.2500000000        0.5000000000
>> O             0.2500000000        0.7500000000        0.5000000000
>> S             0.0000000000        0.0000000000        0.0000000000
>> K_POINTS automatic
>> 8 8 6 0 0 0
>>
>> CELL_PARAMETERS (angstrom)
>>    4.167827013  -0.000000000   0.000000000
>>    -0.000000000   4.167827013   0.000000000
>>    -2.083913507  -2.083913507   7.361906677
>> HUBBARD (ortho-atomic)
>> U Pr-4f 1.d-8
>>
>> &inputhp
>>    prefix = 'I_42m'
>>    outdir = './tmp/'
>>    iverbosity = 1
>>    nq1 = 2, nq2 = 2, nq3 = 1
>>    conv_thr_chi = 1.0d-3
>>    dist_thr = 5.D-3
>>    alpha_mix(1)=0.1
>> /
>>
>> I have already tried to define the values of nr1, nr2, nr3 since I 
>> read from past forum notices about problems regarding the dense FFT 
>> grids; however it did not solve the problem. I even attempted to 
>> change the pseudopotentials, also without successfull outcomes.
>> I would kindly appreciate any assistance regarding this matter.
>>
>> Best regards,
>> Francisca Queirós
>> Department of Physics and Astronomy
>> Faculty of Science, University of Porto, Portugal
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> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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