[Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso 5.1

[Thomas Brumme]

Dear Jibiao,

what Pascal wrote is a first source of problems in your input - in fact 
the distance between the different CO molecules of the repeated unit 
cells is quite small with only ~5 A. Furthermore, please correct me 
someone if I'm wrong, but if you want to use exact exchange (you specify 
exxdiv_treatment) you also need to use it by setting "input_dft".
And I also think that pz is along the z axis and thus along the bond of 
your molecule... And have you checked convergence with cutoff? And other 
pseudos?

Regards

Thomas


On 10/10/17 11:20, Pascal Boulet wrote:
> Hello,
>
> I may be wrong but your input file looks strange: you have an isolated 
> molecule (CO) but you specify 6 as a Bravais lattice and a mesh of 
> k-points.
>
> I would choose ibrav=0, kpoint=gamma, assume_isolated=… , and a big 
> box to be sure the molecule is isolated. Perhaps you will get better 
> results with these options…(?)
>
> HTH,
> Pascal
>
> -
> Pascal Boulet /- Professor - DEPARTEMENT OF CHEMISTRY/
> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie 
> Niemen - F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - 
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
>
>
>
>
>
>
>
>
> Le 10 oct. 2017 à 03:37, Jibiao Li <jibiaoli at foxmail.com 
> <mailto:jibiaoli at foxmail.com>> a écrit :
>
>>
>> Dear QE developers,
>>
>> Here I am reporting a big bug in Quantum Espresso. QE 6.1 and 5.1 
>> yield completely different pdos for a simple CO molecule. The results 
>> from QE 5.1 are completely wrong, because 2px and 2py associated with 
>> 1pi orbitals should not be splitted into three levels. These outcomes 
>> are impossible for DFT calculations. The results from QE 6.1 is also 
>> unsatisfying;the 2pz states should not be populated at a deep level 
>> below -28 eV?
>>
>> Best
>>
>> Jibiao Li
>>
>> Yangtze Normal Univeristy, China
>>
>> CO.pw.inp
>>
>>  &CONTROL
>>                  calculation = 'scf' ,
>>                 restart_mode = 'from_scratch' ,
>>                       outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,
>>                   pseudo_dir = '/home/jibiao/Codes/pseudo/' ,
>>                       prefix = 'CO' ,
>>                      tstress = .true. ,
>>                      tprnfor = .true. ,
>>  /
>>  &SYSTEM
>>                        ibrav = 6,
>>                    celldm(1) = 10.847032278,
>>                    celldm(3) = 3.28,
>>                          nat = 2,
>>                         ntyp = 2,
>>                      ecutwfc = 29 ,
>>                      ecutrho = 180 ,
>>                  occupations = 'smearing' ,
>>                      degauss = 0.05D0 ,
>>                     smearing = 'methfessel-paxton' ,
>>             exxdiv_treatment = 'gygi-baldereschi' ,
>>  /
>>  &ELECTRONS
>>                  mixing_beta = 0.2D0 ,
>>              diagonalization = 'david' ,
>>  /
>> ATOMIC_SPECIES
>>     C   12.01000  C.pbe-van_ak.UPF
>>     O   15.99900  O.pbe-van_ak.UPF
>> ATOMIC_POSITIONS angstrom
>>     C      2.870000002    2.869999976 7.634009081
>>     O      2.870000022    2.869999989 8.812254230
>> K_POINTS automatic
>>   4 4 1   0 0 0
>>
>> CO.projwfc.in
>>
>>  &PROJWFC
>>                       prefix = 'CO' ,
>>                       outdir = '/home/jibiao/Calc/CO_Fe100/T/' ,
>>                       ngauss = 0 ,
>>                      degauss = 0.01470 ,
>>                       DeltaE = 0.02 ,
>>  /
>>
>>
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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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