[QE-users] hybrid pseudopotentials
dlduran at uco.es
dlduran at uco.es
Wed Jul 17 17:31:15 CEST 2024
Dear Giuseppe,
Thank you very much for your kind reply and help.
I am aware that the parameters are very low, this is just a test
before production (thanks for the warning).
OK, I take note of all your suggestions and I'll try it.
Best regards, David :-)
> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> escribió:
>
> On the top of this, your calculation, with proper cutoffs, is
> actually a big one and will require significant resources. Moreover,
> if you want to save time&resources I always suggest to perform
> hybrid EXX calculations using norm-conserving pseudopotentials. They
> are much more stable in my experience.
>
> Make also wise use of all the available tricks (read the pw manual)...
>
> &system
> ecutwfc=80.0,
> ecutfock=120.0, <---------
> input_dft='vdW-DF2-ahbr'
> /
> &electrons
> diagonalization='david',
> mixing_mode='plain'
> mixing_beta=0.1
> conv_thr=1.0d-7
> electron_maxstep=100
> adaptive_thr=.true. <---------
> /
> ATOMIC_SPECIES
> Zn 65.380 Zn_ONCV_PBE-1.2.upf
> O 15.999 O_ONCV_PBE-1.2.UPF
> N 14.007 N_ONCV_PBE-1.2.UPF
> C 12.011 C_ONCV_PBE-1.2.UPF
> H 1.008 H_ONCV_PBE-1.2.UPF
>
> HTH
> Giuseppe
>
> Quoting Matic Poberznik <matic.poberznik at ijs.si>:
>
>> Dear David,
>>
>> after a quick glance there are several problems with your
>> input/parallelization setup. Regarding the parallelization, you are
>> using 2 nodes, but only one core per node (effectively running on 2
>> cores), I would suggest to request the "cpus-per-task equal to the
>> number of cpu's on one node".
>>
>> On the input side, your ecutrho/ecutwfc cutoffs are way to small
>> for any meaningful result, and the scf convergence threshold is
>> way too large (the default is 10^-6 and yours in 1.0?). In any
>> case, I suggest you carefully check that you understand the meaning
>> of each input parameter you specified:
>>
>> https://urldefense.com/v3/__https://www.quantum-espresso.org/Doc/INPUT_PW.html*idm814__;Iw!!D9dNQwwGXtA!TXy5KfjOZSBrGjj8Is7iLL4AI3fF5AvMWcLI281SjQqgxSG1Jyt2md4SKo5IR1qgFG23aydPac_yojDWTUf6BE2x8jA$
>> Best,
>>
>> Matic Poberznik
>>
>> --
>> Jozef Stefan Institute, Ljubljana, Slovenia
>>
>> On 7/17/24 16:32, dlduran at uco.es wrote:
>>> Dear QE users:
>>>
>>> I am working with a perovskite and I would like to obtain the
>>> Projected DOS (projwfc) with hybrid pseudopotentials. As far as I
>>> know, first a scf calculation must be done and afterwards the own
>>> projwfc calculation (scf with large number of kpoints, though).
>>>
>>> I am still in the scf step because I'm having a lot of problems.
>>> Any simple calculation takes me a lot of time in the best of the
>>> cases, or the calculations directly crashes for paralellization
>>> reasons. I have tried hse and gau-pbe pseudopotentials.
>>>
>>> This is part of my .in file:
>>>
>>>
>>> &CONTROL
>>> calculation = 'scf',
>>> restart_mode = 'from_scratch',
>>> outdir = './tmp',
>>> pseudo_dir = '/home/dlduran/CALCULOS/PSEUDOPOTENCIALES/QE',
>>> prefix= 's2',
>>> etot_conv_thr=1e0,
>>> forc_conv_thr=1e0
>>> /
>>>
>>> &SYSTEM
>>> ibrav = 14,
>>> celldm(1)=24.8964,
>>> celldm(2)=0.8654,
>>> celldm(3)=1.4874,
>>> celldm(4)=0.06589425,
>>> celldm(5)=0.279374894,
>>> celldm(6)=-0.160074146,
>>> nat = 140,
>>> ntyp = 6,
>>> ecutwfc = 10,
>>> ecutrho = 40,
>>> occupations = 'tetrahedra',
>>> input_dft= 'hse',
>>> nqx1 = 2, nqx2 = 2, nqx3 = 2,
>>> x_gamma_extrapolation = .true.,
>>> exxdiv_treatment = 'gygi-baldereschi'
>>> /
>>>
>>> &ELECTRONS
>>> conv_thr = 1e0
>>>
>>> /
>>>
>>> ATOMIC_SPECIES
>>> C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
>>> H 1.00750 H.pbe-kjpaw_psl.1.0.0.UPF
>>> S 32.06750 S.pbe-n-kjpaw_psl.1.0.0.UPF
>>> I 126.90400 I.pbe-n-kjpaw_psl.1.0.0.UPF
>>> N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF
>>> Pb 207.20000 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
>>>
>>> ATOMIC_POSITIONS (crystal)
>>> Pb 0.742890000000000 0.764150000000000 0.970330000000000
>>> Pb 0.813460000000000 0.227210000000000 0.976720000000000
>>> Pb 0.257110000000000 0.235850000000000 0.029670000000000
>>> Pb 0.186540000000000 0.772790000000000 0.023280000000000
>>>
>>> ...
>>>
>>> H 0.744170000000000 0.472670000000000 0.818640000000000
>>> H 0.768130000000000 0.621830000000000 0.789940000000000
>>> H 0.647140000000000 0.560850000000000 0.847470000000000
>>> H 0.025900000000000 0.955450000000000 0.800600000000000
>>> H 0.134390000000000 0.949430000000000 0.831100000000000
>>> H 0.056530000000000 0.052470000000000 0.859210000000000
>>>
>>> K_POINTS (automatic)
>>>
>>> 2 2 2 0 0 0
>>>
>>>
>>> And this is my paralellization setup:
>>>
>>>
>>> #SBATCH --nodes=2 # Number of nodes
>>> #SBATCH --ntasks=2 # Total number of MPI processes
>>> #SBATCH --cpus-per-task=1 # Number of CPU (cores) per MPI process
>>>
>>>
>>> This calculation is running for 2 days!
>>>
>>>
>>> I would appreciate any help or suggestion. Do I have to try
>>> another easier functional? Any suitable set of kpoints and nqx
>>> parameters? Any other flag that I am missing or using wrongly?
>>>
>>>
>>> Thank you very much for your help, David.
>>>
>>>
>>>
>>> --------------------------
>>> David López Durán
>>> Department of Physics
>>> University of Córdoba, Spain
>>> Phone: +34 957 21 20 32
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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
>> (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!TXy5KfjOZSBrGjj8Is7iLL4AI3fF5AvMWcLI281SjQqgxSG1Jyt2md4SKo5IR1qgFG23aydPac_yojDWTUf66Qxo0YM$
>> )
>> users mailing list users at lists.quantum-espresso.org
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>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> 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
> (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!TXy5KfjOZSBrGjj8Is7iLL4AI3fF5AvMWcLI281SjQqgxSG1Jyt2md4SKo5IR1qgFG23aydPac_yojDWTUf66Qxo0YM$
> )
> users mailing list users at lists.quantum-espresso.org
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--------------------------
David López Durán
Department of Physics
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran
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