[QE-users] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

[Iurii TIMROV]

Dear Iman,


> In my output in hp.x  i have just this atoms liste  will be perturbed :


Ok, I saw this in your files. Set find_atpert=3 in the HP input file and try again (and keep symmetries disabled).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: 81Y3 <imanbezzaoui at gmail.com>
Sent: Monday, February 7, 2022 3:26:39 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: RE : [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)


Dear Iurii

 In my output in hp.x  i have just this atoms liste  will be perturbed :

       1      Cu     63.5460   tau( 1) = (  0.25000  1.57296  0.37025  )
        3      Cu     63.5460   tau( 3) = (  0.75000  0.72546  0.36379  )
        4      Cu     63.5460   tau( 4) = ( -0.01596  1.15653  0.36058  )
        8      Cu     63.5460   tau( 8) = (  0.75000  1.59149  0.36391  )
        9      Cu     63.5460   tau( 9) = (  0.01245  1.45144  0.81780  )
       11      Cu     63.5460   tau(11) = (  0.25000  1.01534  0.81132  )
       14      Cu     63.5460   tau(14) = (  0.75000  0.13515  0.82659  )
       17      Cu     63.5460   tau(17) = (  0.01843  1.16650  1.20374  )
       19      Cu     63.5460   tau(19) = (  0.25000  1.60509  1.28231  )
       21      Cu     63.5460   tau(21) = (  0.75000  1.55084  1.20014  )
       25      Cu     63.5460   tau(25) = (  0.25000  1.03176  1.69115  )
       26      Cu     63.5460   tau(26) = (  0.51216  0.56941  1.69925  )
       31      Cu     63.5460   tau(31) = (  0.75000  0.99663  1.52876  )
       33      Fe1    55.8470   tau(33) = (  0.75000  0.14394  1.96885  )

In my HP file out i find almost atoms are perturbed except atoms : « 34 32 30 29 27 24 23 22 20 15 13 12 10 7 2 >> these atoms which is gives the reconstruction problem and I didn’t find their chi.dat in the HP file out


cordially

Envoyé à partir de Courrier<https://go.microsoft.com/fwlink/?LinkId=550986> pour Windows

De : Iurii TIMROV via users<mailto:users at lists.quantum-espresso.org>
Envoyé le :vendredi 4 février 2022 15:20
À : Quantum ESPRESSO users Forum<mailto:users at lists.quantum-espresso.org>; vh261281 at dal.ca<mailto:vh261281 at dal.ca>
Objet :Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)


Dear Bezzaoui Iman,



Try to use the HP code with the input parameter find_atpert=3 (keep nosym=.true. and noinv=.true. in the pw.x input).  This should perturb all atoms. Note that you already have the response from perturbing 13 out of 34 atoms, so keep it (the files are in the temporary directory). Then you can perturb the remaining atoms using perturb_only_atom (see HP/examples/example06). This way is computationally expensive.



You can try another option. Enable symmetries (nosym=.false. and noinv=.false.), optimize better the structure, and using find_atpert=1 try again. Use QE7.0. If the problem is still there, you can adjust the new parameter dist_thr in the HP input.



HTH



Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Bezzaoui Iman <imanbezzaoui at gmail.com>
Sent: Friday, February 4, 2022 1:20:19 PM
To: Quantum ESPRESSO users Forum; vh261281 at dal.ca
Subject: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

 Dear Iurii, Vahid
I'm using QE 6.6 version. here are the files input and output
[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] hp.in<https://drive.google.com/file/d/1y7Jir8cxF5M50FmYVmBOIp4BIZjHei2b/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] scf.out<https://drive.google.com/file/d/1oVFiHP9SbslRqwl9UDsBWPHa4-APx5o5/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] scf.in<https://drive.google.com/file/d/1_R4mMWCUQzBwsWHe81ZlenMYPpekGJuc/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] hp_pw.out<https://drive.google.com/file/d/1qDFUy65bDilULX1Y88Es_zN5ybM4cNU7/view?usp=drive_web>

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