[Pw_forum] DOS with HSE

Dear Q-E users and developers Can any one explain me how can I do DOS calculations with HSE functional? According to QE notes, it is not possible to do nscf with hybrid functional. How can then do DOS calculations with hybrid functionals? any help will be highly appreciated. Adnan Bilkent Uni

Re: [Pw_forum] Simulation ends at forces greater than forc_conv_thr

Because you have set nstep = 1. set it to some high value, like 500. The code would stop when it reaches required accuracy. On 10/07/2016 08:25 AM, quantum wrote: > Dear QE Friends: > > I am trying to optimize a crystal by allowing the atomic positions of > hydrogens to relax. All other atoms o

Re: [Pw_forum] calculation of absorption spectrum

hope this could help a bit. With the best Federico Université Paris-Sud *Federico IORI* Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue André Rivière 91400 Orsay *De: *"Muhammad

[Pw_forum] calculation of absorption spectrum

Dear users I have a system consisting of 94 atoms (periodic with cell lengths of 16.5, 8.5 and 8.7). I want to calculate its absorption spectrum. Can anyone guide me which technique would be easy to run. Actually, we have 16 core machine and we can run a job for a maximum of 15 days only. Base

Re: [Pw_forum] plotting imaginary dielectric function

Dear Andrea This kind of file contains three columns for dielectric constant (along x, y and z axis), so should I take average of these three and then plot it vs frequency? On 09/16/2016 06:09 PM, Andrea Ferretti wrote: > Dear Adnan, > > after a successful epsilon.x run a number of files are d

[Pw_forum] absorption spectrum

Dear users I want opinion from experts in the area. I have a system consisting of 94 atoms (periodic with cell lengths of 16.5, 8.5 and 8.7). I want to calculate its absorption spectrum. Can anyone guide me which technique would be easy to run. Actually, we have 16 core machine and we can run

[Pw_forum] plotting imaginary dielectric function

Dear espresso users May I like to ask you guys that how can I plot the imaginary part of dielectric function, obtained after running epsilon.x? waiting for response. Thank you Adnan Bilkent U. Ankara ___ Pw_forum mailing list Pw_forum@pwscf.org ht

Re: [Pw_forum] Problem with hybrid pseupotentials calculations

-0.015707472 > H 0.2196055560.1477272271.019355377 > H 0.2191203810.8516357651.019612084 > H 0.0929610800.866780.236019109 >Pb 0.4775159860.4997559220.509811694 > I 0.4720006420.4999299241.007352400

Re: [Pw_forum] Problem with hybrid pseupotentials calculations

I have no idea what is the meaning of this line On Aug 1, 2016 8:48 PM, "stefano de gironcoli" wrote: > in your opinion what does the following message means ? > > Variable cell and EXX not tested! > > stefano > > On 01/08/2016 19:43, Muhammad Adnan Saqlain wrot

[Pw_forum] Problem with hybrid pseupotentials calculations

0.4999299241.007352400 I 0.468589951 -0.000214927 0.518553720 I 0.9765434710.4999025350.476360639 K_POINTS automatic 2 2 2 1 1 1 -- Best Regards Muhammad Adnan Saqlain ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Variable cell and EXX not tested

0.4999299241.007352400 I 0.468589951 -0.000214927 0.518553720 I 0.9765434710.4999025350.476360639 K_POINTS automatic 2 2 2 1 1 1 -- Best Regards Muhammad Adnan Saqlain ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] problem hybrid pseudopotential calculations

get this error message. The pw.input and pw.out file attached. I shall be grateful if anyone can help me to solve this issue. -- Best Regards Muhammad Adnan Saqlain pw.out Description: Binary data pw.inp Description: Binary data ___ Pw_forum mailing

[Pw_forum] problem in hybrid pseudopotential calculations

get this error message. The pw.input and pw.out file attached. I shall be grateful if anyone can help me to solve this issue. -- Best Regards Muhammad Adnan Saqlain PhD. UFJF. Brazil ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman

Re: [Pw_forum] problem hybrid pseudopotential calculations

0000.00.5 Pb 0.00.00.00000 K_POINTS automatic 2 2 2 1 1 1 On Sat, Jul 23, 2016 at 6:48 PM, stefano de gironcoli wrote: > On 23/07/2016 14:23, Muhammad Adnan Saqlain wrote: > > Dear Stefano > thanks for your response. >

Re: [Pw_forum] problem hybrid pseudopotential calculations

: > dear Muhammad Adnan Saqlain, > >gamma extrapolation is a way to deal with the ill defined value of the > exchange integral between wfcs at k and k+q in the limit of q->0. >if you use a truncated coulomb interaction that limit is not ill > defined. &g

Re: [Pw_forum] problem hybrid pseudopotential calculations

system, may I try q-grid like 1*2*3 or it has to be symmetric one? 5. Can you suggest more about hybrid calculations? On Fri, Jul 22, 2016 at 10:09 PM, Josue Itsman Clavijo Penagos < jiclavi...@unal.edu.co> wrote: > Dear, Muhammad Adnan Saqlain, remember the user document

[Pw_forum] problem hybrid pseudopotential calculations

87 * *ATOMIC_SPECIES* * Cs 132.9 Cs.pbe-sp-hgh.UPF* *I 126.9 I.pbe-hgh.UPF * * Pb 207.20000 Pb.pbe-hgh.UPF* *ATOMIC_POSITIONS crystal* *:* *:* *K_POINTS automatic * * 3 3 3 1 1 1 * Best Regards *Muhammad Adnan SaqlainPh.D student, UFJF, Brazil* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] dexx is negative in hybrid pseudopotential calculations

87 * *ATOMIC_SPECIES* * Cs 132.9 Cs.pbe-sp-hgh.UPF* *I 126.9 I.pbe-hgh.UPF * * Pb 207.20000 Pb.pbe-hgh.UPF* *ATOMIC_POSITIONS crystal* *:* *:* *K_POINTS automatic * * 3 3 3 1 1 1 * Best Regards Muhammad Adnan Saqlain Ph.D student, UFJF, Brazil ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Problem with Hybrid functional calculations

ndard input* * %%* * Error in routine read_namelists (5010):* * reading namelist system* * %%%%%

Re: [Pw_forum] PBEsol, PBE and revPBE

Thank you On Jun 17, 2016 8:05 PM, "Paolo Giannozzi" wrote: > The hybrid one is PBE0; all others are variants of PBE > > Paolo > > On Fri, Jun 17, 2016 at 4:31 PM, Muhammad Adnan Saqlain > wrote: > > Hello everyone > > Can anyone explain whats is d

[Pw_forum] PBEsol, PBE and revPBE

Hello everyone Can anyone explain whats is difference between PBEsol, PBE and revPBE pseudos? Is PBEsol hybrid one? -- Best Regards Muhammad Adnan Saqlain QAU Islamabad ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

Re: [Pw_forum] evaluating band structure

f the band.x and plot the bands. > > > 2016-06-13 20:45 GMT-03:00 Dae Kwang Jun : > >> Dear Muhammad Adnan Saqlain, >> >> You can use the program plotband.x. Running this program in a single core >> will give you a plot in ps and xmgrace. The command

Re: [Pw_forum] evaluating band structure

Dear Dae Kwang Jun Thank you for your kindness. On Tue, Jun 14, 2016 at 4:45 AM, Dae Kwang Jun wrote: > Dear Muhammad Adnan Saqlain, > > You can use the program plotband.x. Running this program in a single core > will give you a plot in ps and xmgrace. The command should be some

[Pw_forum] evaluating band structure

Hello everyone can anyone guide on to extract band structure from the file produced after running the bands.x? Is there any software which can extract bands and make figure from this file? -- Best Regards Adnan Q.A.U Islamabad ___ Pw_forum mailing list

[Pw_forum] Quantum chemistry

Dear all Could anyone please tell me if there is a good quantum chimstry book by an Indian author? I would specially acknowledge any help from Indian fellows. Regards Adnan QAU Islamabad Pakistan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.o

[Pw_forum] vdW-DFT calculations

Dear all Can any one guide me on how to do DFT-D (vander Wall correction) calculations? What else i need to for these sort of calculations and which pseudos must be used? -- Best Regards Muhammad Adnan Saqlain QAU Islamabad ___ Pw_forum mailing list

[Pw_forum] Z-valence in pseudopotentail

Dear Q_E users For Au, PBE_USPP, I have found these pseudos from PS_Library. The have different z-valence and different total energies. Could any explain why different z-valence are in these psudo files and what is the effect of z-valence on properties of the atom? How one can guess that which z-va

Re: [Pw_forum] DFT+U calculations

t; Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Regards Muhammad Adnan Saqlain ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U calculations

2Muhammad+Adnan%22> > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Regards Muhammad Adnan Saqlain ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U calculations

uctions on > PHONOPY website. > > > Mostafa YOussef > MIT > P.S. Somehow I read the title of your thread as DFT+U cartoons ! > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >

[Pw_forum] DFT+U calculatoopns

Hello Every one I am a beginner of DFT calculations. I need to calculate the vibrational frequencies of TiO2. >From Q-E website, I have come to know that Q-E offers DFT+U calculation for ionic relaxation but not for vibrational frequency (phonons). can any one explain what will be difference in the

[Pw_forum] TS does not give any imaginary frequency

my calculation? I also want to mention that I am unable to find TS for all other systems. I do not know where I am missing some thing. I will appreciate the help provided by the members. thanks in advance. -- Best Regards Muhammad Adnan Saqlain UFJF Brazil __

Re: [Pw_forum] Problems with neb.x

2.0909176.188376 > C3.1484552.0684421.944497 > C3.1484556.2695161.944498 > C3.2425786.2688286.036011 > C3.2425782.0691296.036011 > C5.9628672.0844451.034024 > C5.9628666.2535131.034024 > C6.0206746.2666795.079765 > C6.0206742.0712785.079765 > END_ENGINE_INPUT > END > > > Thanks for the Help > > > Joshua D. Davis > > Department of Chemistry > Michigan State University > > > - > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Regards Muhammad Adnan Saqlain ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] a lot of negative phonons

Hello everyone i am beginner of Q-E and was previously working with VASP. i am calculating phonons for TiO2 anatase but i always get a lot of negative frequencies. i have even used very dense KP grid and high cutoff for wfc and c.density (60 and 700) but the problem persists. if optimize the same s

Re: [Pw_forum] homo lumo calculations

y you are looking for. Then you should refer to the documentation for > the input of pp.x, > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html > > I think what you will be using is plot_num=7 > > > On Friday, November 7, 2014, Muhammad Adnan > wrote: > >&g

Re: [Pw_forum] homo lumo calculations

Friday, November 7, 2014, Muhammad Adnan > wrote: > >> Hi everyone >> i am a beginner of Q_Espresso. i need help of forum members. >> can any guide me how can i do HOMO and LUMO analysis of my system? >> what keywords need to be specified in PP.x post processing.

[Pw_forum] homo lumo calculations

Hi everyone i am a beginner of Q_Espresso. i need help of forum members. can any guide me how can i do HOMO and LUMO analysis of my system? what keywords need to be specified in PP.x post processing. need proper guidance Adnan doctoral student UFJF, Brazil _

[Pw_forum] D-band center calcaulation

Hi everyone I am posting this question for someone to help. how can i calculate D-band center? what sort of calculations i need to do. Adnan doctoral student UFJF, MG, Brazil -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attach

[Pw_forum] (no subject)

can anyone help me here? i had submit a phonon calculation. pw.x calculation run fine but ph.x calculation giving the following reason. although the prefix was same in ph.x and pw.x calcaultion. Error in routine phq_readin (19): reading inputph namelist please hep me here. the input for ph

[Pw_forum] how to restart NEB calculations

no i did not try yet, i will restart now. thank you On Tue, Jul 15, 2014 at 8:10 AM, Paolo Giannozzi wrote: > On Mon, 2014-07-14 at 21:29 -0300, Muhammad Adnan wrote: > > > can any one please guide me how can i restart neb calculation from > > last un-converged calculation?

[Pw_forum] how to restart NEB calculations

Hi can any one please guide me how can i restart neb calculation from last un-converged calculation? which files are necessary to restart the calculation. more over, how can i make the calculation converge faster because i am using 115 atoms so i will need enough time to converge. which parameters

[Pw_forum] Error in routine cdiaghg (3939): S matrix not positive definite

i am running NSCF calculation using ultrasoft pseudopotentilas. but i encounter the following error Error in routine cdiaghg (3939): S matrix not positive definite i changed the pp to paw but still having the same problem. please help me to fix this problem. thanking you in advance. Adnan PhD