[Pw_forum] [Error in routine checkallsym (1)], during md run

Hi all, pw.x halted with this error during an md calculation, just after the first set of new atomic positions was printed. Curiously, the error is not thrown if I reduce ecutwfc, ecutrho to 60,600 respectively. An otherwise identical input file works perfectly with reduced cutoffs.

[Pw_forum] (no subject)

Hello all, Is there a way to save the wavefunctions that result from the scf cycle at each MD step? (BO md via pw.x) What I mean is, to have the ability to run other executables e.g. pp.x, gipaw.x, etc. using the electronic structure that was computed at EACH md step, thus being able to

Re: [Pw_forum] method to create high-symmetry k-paths?

Hi, thanks for your message. I’d like to add a more detailed explanation for those who are interested in the details. Indeed, our work https://arxiv.org/abs/1602.06402 cites and takes inspiration on the paper you mention by Setyawan and Curtarolo (SC). The SC paper was the first to introduce

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Andrey, You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates ("crystal_b") it would indeed be 1/3 1/3 0, probably not with "tpiba_b". If nothing helps, I will try running your example later myself. Greetings, apsi

Re: [Pw_forum] Si pseudopotential for Silicene

try another psp, norm-concerving) it is more robust 2016-11-04 15:47 GMT+03:00 Andrey Chibisov : > Dear Maxim, > The geometry is correct. > The nband is 135 and the electron number is 128, because I want to see > band gap. > > > 04.11.2016, 22:37, "Максим Арсентьев"

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Maxim,The geometry is correct.The nband is 135 and the electron number is 128, because I want to see band gap.  04.11.2016, 22:37, "Максим Арсентьев" :Also did you set nbnd properly? Comment it and re-run, but first check what you properly set geometry and coordinates. 

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Maxim, My periodic box size is 15.46726x15.46726x10.48962 A. It is enough to absence of a interaction between a periodic image. 04.11.2016, 20:12, "Максим Арсентьев" : > What is the periodic box size? I noted for MoS2 the smaller space between > layers, the smaller

Re: [Pw_forum] Si pseudopotential for Silicene

Also did you set nbnd properly? Comment it and re-run, but first check what you properly set geometry and coordinates. 2016-11-04 15:26 GMT+03:00 Максим Арсентьев : > Are you sure what you properly set coordinates? celldm(3)=c/a = > 0.678182368, so you have small c. >

Re: [Pw_forum] Si pseudopotential for Silicene

Are you sure what you properly set coordinates? celldm(3)=c/a = 0.678182368, so you have small c. Could you check yoursef by opening output files in VESTA, xcrysden? 2016-11-04 15:09 GMT+03:00 Andrey Chibisov : > Dear Willy, > Silicene have direct band gap in K-point

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Ari,I performed a band structure calculation (16x16x16), with paths/points where the K is included.But the band gap is about 0.7 eV, all the same.K point is 0.333 0.333 0.000 coordinates. Am I wrong?I attached my input and output for band calculations.  04.11.2016, 22:03, "Ari P Seitsonen"

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Willy, Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107 (2015), Phys. Rev. Lett. 107, 076802 (2011)). I want to get correct electronic structure to make sure that other properties are trusty. 04.11.2016, 19:55, "Willy Kohn" : > Si has a indirect

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Andrey, This combination of number of unit cells and k points does not include the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6 1" is faster)? Or you could perform a band structure calculation, with paths/points where the K is included. Greetings,

Re: [Pw_forum] Si pseudopotential for Silicene

Dear  Ari, I attached my input file and pseudopotential. I used fully-relativistic case. 04.11.2016, 19:47, "Ari P Seitsonen" : > Dear Andrey, > >    It would be useful if you would tell somewhat more for what you did in > your calculations; for example the input file. Did

Re: [Pw_forum] Si pseudopotential for Silicene

Hello Maxim,Abinit is very slow. QE is more usefull.The authors used pbesol approximation. 04.11.2016, 19:32, "Максим Арсентьев" :Hi my old friend, You are now on QE forum, as I know GW in abinit allows get correct band gap. Which approximation do the authors use?пятница, 4

Re: [Pw_forum] Si pseudopotential for Silicene

What is the periodic box size? I noted for MoS2 the smaller space between layers, the smaller band gap or vice versa) пятница, 4 ноября 2016 г. пользователь Willy Kohn написал: > Si has a indirect band gap, so, you might want to check the smallest gap > in your calculation instead of at K point,

Re: [Pw_forum] Si pseudopotential for Silicene

Si has a indirect band gap, so, you might want to check the smallest gap in your calculation instead of at K point, I guess. On 2016/11/4 17:28, Максим Арсентьев wrote: Hi my old friend, You are now on QE forum, as I know GW in abinit allows get correct band gap. Which approximation do the

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Andrey, It would be useful if you would tell somewhat more for what you did in your calculations; for example the input file. Did you try a non-relativistic case, do you obtain the correct Dirac cone? If not, you might have a problem with your k points (or the structure). Just

Re: [Pw_forum] Si pseudopotential for Silicene

Hi my old friend, You are now on QE forum, as I know GW in abinit allows get correct band gap. Which approximation do the authors use? пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал: > Dear Colleagues, > I can not get the correct band gap for silicene. > I used the

Re: [Pw_forum] the error: "ortho went bananas" in cp.x run

Try to start the run with orthogonalization='Gram-Schmidt' Paolo On Fri, Nov 4, 2016 at 7:27 AM, 周凯旋 <13051613...@163.com> wrote: > Dear all! > > > I am trying to run the cp.x for my system. But always get a > error messages: > **Error in routine ortho(1): *ortho went bananas*.** > I have

[Pw_forum] the error: "ortho went bananas" in cp.x run

Dear all! I am trying to run the cp.x for my system. But always get aerror messages: **Error in routine ortho(1): ortho went bananas.** I have looked at the manal. It show that if it doesn't convergereduce the timestep, or use options ortho_max and ortho_eps. But no matter how i adjust

Re: [Pw_forum] method to create high-symmetry k-paths?

Hi, This research paper might also help, It contains high symettry path for all systems. link: https://arxiv.org/abs/1004.2974 Regards, Ghdaiyali Mohammed Kader. ___ Pw_forum mailing list Pw_forum@pwscf.org