[QE-users] P=********** in the output directory of quantum espresso users.

Dear QE users, Fisrt of all thank you so much for your help. i think that Mr Hari Paudyal was so right for the Ecut, because when i changed it to 80Ry the pressure gives a lower value. i 've used also the vc-relax instead of relax. the calculation are running and i'am waiting for the results.

[QE-users] P=********** in the output directory of quantum espresso users.

0.796875 O 0.68 0.34 0.921875 O 0.34 0.68 0.984375 O 0.34 0.68 0.859375 BENYAHIA NEZHA PhD Student in Materials Science LPMF-USTO Algeria ___ Quantum ESPRESSO is supported by MaX (www

[QE-users] P=********** in the output directory

Dear quantum espresso developers I have have relaxed GaN-ZnO supercell using quantum espresso. in the output directory it displays the pressure P=** however the total force is minimised Total force= 2.060. I don't understand what does the stars mean (pressure). and what i have to

[QE-users] input file for calculating the partial phonon density of state for xml file

Dear quantum espresso users, I have calculated the phonon dispersion of GaAs compound using Thermo_pw tool. However i need now the input file for calculating the Projected density of state of phonon (PPDOS) of each atom using thermo_pw. I've tried to calculate them using QHA package included in

[QE-users] Error: Segmentation fault - invalid memory reference.

Dear Paolo Giannozzi I think that the LDA+1/2 method is not implemented for PAW, because when i made another lda-1/2 test for USPP pseudopotential for Sb atom, it worked normally without any segmentation fault. However, iam interested in the PAW pseudopotential Is there any

[QE-users] Error: Segmentation fault - invalid memory reference.

Dear Paolo Giannozzi I think that the LDA+1/2 method is not implemented for PAW, because when i made another lda-1/2 test for USPP pseudopotential for Sb atom, it worked normally without any segmentation fault. However, iam interested in the PAW pseudopotential Is there any

Re: [Pw_forum] Error: Segmentation fault - invalid memory reference.

. De : BENYAHIA NEZHA Envoyé : samedi 24 février 2018 13:23 À : pw_forum@pwscf.org Objet : Error: Segmentation fault - invalid memory reference. Dear Quantum espresso developers and users, I'am trying to use the lda-1/2 for the first time to correct the band gap of Sb atom, i've followed the example

[Pw_forum] Error: Segmentation fault - invalid memory reference.

Dear Quantum espresso developers and users, I'am trying to use the lda-1/2 for the first time to correct the band gap of Sb atom, i've followed the example of Si in the atomic code, using the inupt file: title='Sb', zed=51, config='[Kr] 5s2 5p3 4d10', iswitch=4

[Pw_forum] TR: The LDA-1/2 method for an unknown band gap material!!!!

De : BENYAHIA NEZHA Envoyé : samedi 17 février 2018 18:29 À : pw_forum@pwscf.org Objet : The LDA-1/2 method for an unknown band gap material Dear quantum espresso developers, I want to calculate the band structure of N doped GaP compound in the wurtzite

[Pw_forum] The LDA-1/2 method for an unknown band gap material!!!!

Dear quantum espresso developers, I want to calculate the band structure of N doped GaP compound in the wurtzite structure, using the quantum espresso with LDA-1/2 method, however the experimental band gap of N doped GaP compound is unknown, then i cant know if the band gap was corrected or

[Pw_forum] FW: The corresponding WZ mode of the Phonons frequencies obtained???

From: benyahia-ne...@hotmail.fr To: pw_forum at pwscf.org Subject: FW: The corresponding WZ mode of the Phonons frequencies obtained??? Date: Sun, 20 Jul 2014 23:24:27 +0100 From: benyahia-ne...@hotmail.fr To: pw_forum at pwscf.org Subject: The corresponding WZ mode of the Phonons

[Pw_forum] The corresponding WZ mode of the Phonons frequencies obtained???

Dear Manjusha, Sorry if i have made some time to response you. I attached these files hoping that these will help you. And i'am waiting for your help. Thank you. Nh Ben Regards -- next part -- An HTML attachment was

[Pw_forum] FW: The corresponding WZ mode of the Phonons frequencies obtained???

From: benyahia-ne...@hotmail.fr To: pw_forum at pwscf.org Subject: The corresponding WZ mode of the Phonons frequencies obtained??? Date: Wed, 16 Jul 2014 14:28:41 +0100 Dear quantum esspresso developers, I have calculated phonon frequencies of the AlSb on the wurtzite structure at the

[Pw_forum] The corresponding WZ mode of the Phonons frequencies obtained???

Dear quantum esspresso developers, I have calculated phonon frequencies of the AlSb on the wurtzite structure at the G,K points of hight symmetry, i obtained these frequencies at G 0.00 0.00 0.00 47.02 47.02 151.73 310.79 310.79 316.32 319.33

[Pw_forum] Blyp exchange-correlation functional

Dear Olayinka, Firstly, Thank you for your response. I'am now sure that Blyp exchange-correlation functional is a GGA's family. That's ok.. but what about the rest of my question!!Why the calculation was done normally in the esspresso5.0.2 and it didn't crashwith an

[Pw_forum] Blyp exchange-correlation functional

Dear Quantum espresso users, I have used the Blyp exchange-correlation functional for 'N' element and PZ (lda) for 'Ga' to calculate phonons of GaN. Initially I thought that the Blyp exchange-correlation is a member of Lda family, but after doing some research i found that it

[Pw_forum] high symmetric Points

Dear Ari Paavo Seitsonen Really, i don't know how to thank you. Thanks very much for all your help. That's true that i didn't understand every thing you wrote, but each time i learn a new thing and step by step i'll do more improvement and this of course with the help of all you experts and

[Pw_forum] high symmetric Points

Dear Dr Dingfu Shao Thanks so much for responding me!!! I don't use plotphon because before, i ploted my dispersion curves in the Zinc Blende structure using origin, and i havent this kind of problem that i mentionned in my firts message and which appears when using the wurtzite

[Pw_forum] high symmetric Points

Dear Ari Paavo Seitsonen First, thank you for your response. You're so helpfull. If i understood, Xcrysden generates a crystal coordinates(Reciprocal coordinates) but it gave me a wrong dispersion curve when plotted. By your response you mean that the coordinates which were pasted below (and

[Pw_forum] high symmetric Points

Dear Quantum esspresso members I'am calculating the phonons frequencies of the InAs in the wurtzite structure, when i plotted its dispersion curve it seems wrong, then i tried with Plotphon in the Quantum esspresso package using of course my InAs.fc & InAs.freq.gp. The resulting dispersion

[Pw_forum] q-mesh breaks symmetry

Dear Ari Paavo Seitsonen Really that was so kind of you to help me. Fortunately i have solved the problem where its solution was so obvious and it was on the prefixes of the input files of scf and phonons calculations which were different, you can notice it on my input files that i have

[Pw_forum] q-mesh breaks symmetry

Dear Ari Paavo Seitsonen Firsly thank you for your response. I have tried again with K_POINTS (automatic) 4 4 3 1 1 1 on the scf calculation, and (nq1=4, nq2=4, nq3=4) on the phonon's input file, these are what i did, consequently the dynamicall matrix were calculated normally, however it

[Pw_forum] q-mesh breaks symmetry

I'd like to calculate phonon frequencies of compound InAs on the Wurtzite structure, using the input files that i pasted below, the Scf calculation was done normally, however phonons calculation crashes and display me this error message on the output file. This q-mesh breaks

[Pw_forum] Undefined reference to gfortran

Mr Axel Kohlmeyer To response to your question, I have learned programming but probably not as much as you and i was so brilliant in this field, but i have never worked with the Fortran compiler then because of this i found some difficulties which

[Pw_forum] Undefined reference to gfortran

Hello, I'am using quantum espresso in my searches, but i'am still a beginner in this domain. I have faced a problem in which it prevent me to compile my program, i have looked all around the internet for the hope of finding a solution to this issue but