Re: [Pw_forum] XSpectra running errors

It is the latest version of QE 6.1. I will double check if I have used the wrong psedopotential. On Thu, Jun 15, 2017 at 4:10 PM, Paolo Giannozzi wrote: > QE version? > > On Thu, Jun 15, 2017 at 8:17 PM, Shize Yang wrote: > > I was able to run the

Re: [Pw_forum] XSpectra running errors

QE version? On Thu, Jun 15, 2017 at 8:17 PM, Shize Yang wrote: > I was able to run the examples. But when I started my own calculation. I > always have this error. > > Here are the error messages. > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image

Re: [Pw_forum] scf error with HSE

There is an out-of-bound error. I think I know why, but it is not something easy to fix Paolo On Thu, Jun 15, 2017 at 5:19 PM, Hongsheng Liu wrote: > Dear Paolo, > Oh, got it. Thank you. > > Best regards, > Hongsheng Liu > > 2017-06-15 17:10 GMT+02:00 Paolo Giannozzi

[Pw_forum] XSpectra running errors

I was able to run the examples. But when I started my own calculation. I always have this error. Here are the error messages. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource xspectra.x 00444CAA

Re: [Pw_forum] scf error with HSE

Dear Paolo, Oh, got it. Thank you. Best regards, Hongsheng Liu 2017-06-15 17:10 GMT+02:00 Paolo Giannozzi : > On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu > wrote: > > > I don't think any significant information hidden in the .. > > the

Re: [Pw_forum] scf error with HSE

On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu wrote: > I don't think any significant information hidden in the .. the following section is called "traceback" and tells you where exactly the code crashed. Sometimes it allows to quickly fix a problem (but sometimes

Re: [Pw_forum] scf error with HSE

Dear Paolo, Thank you for your answer. Now I paste the whole error message and the input file. But I don't think any significant information hidden in the ..After submitting the job, I watched the memory used all the time, the maximum memory used is about half of the maximum in the server.

[Pw_forum] (no subject)

Hello Everyone I have calculated the ground state energy of Sodium Atom. The final result is -92.3063689424Ry. I have use below input file. Is it correct? calculation='relax', verbosity='high' prefix='sodiumrelax' outdir='/home/quantumespresso/Downloads/graphene/adsorption'

[Pw_forum] Errors in last step of GW calculations with GWL

Dear all, I am writing you because (together with a colleague of mine Andrea Pedrielli) we are experiencing errors in the last step (gww.x) of a GW calculation on graphene with the code GWL. QE version is 6.1 In particular, with different choices of parameters for the polarization basis and

[Pw_forum] Release of BURAI1.2

Dear Quantum ESPRESSO’s users and developers, I have released the new version of BURAI (ver.1.2). You can download executables of Windows and Mac OSX from https://github.com/BURAI-team/burai/releases/tag/ver.1.2 . Features: - You can see and create movies of geometry optimization or molecular

[Pw_forum] Error ortho went bananas

Hello everyone I am getting an error ortho went bananas while running the following code. As it was discussed in various pw forums we can get rid of this problem by reducing dt or increasing ortho_max. But none of them helped. Any small hint or help is welcomed. Thanks Kartikeya Dixit Ph.D

Re: [Pw_forum] Questions about generating pseudopotential by ld1.x

Dear all, I am new to qe and want to learn to generate pseudopotential on my own. Can you suggest why do they put negative signs in the configuration of Si in Does that have any significance of an atom in solid.?( I am just curious to know) Also, How can I choose more ionic configurations.

[Pw_forum] 答复: Problem on HSE bandgap caluculation

Thank for you reply. From the experimental results, bulk are semi-metal. Other DFT method with HSE show the band gap of monolayer is 2.0eV. When I use PBE functional, the gap is 1.6eV which is agreed well with other calculation with PBE method. Best regards, Clarence

Re: [Pw_forum] Problem on HSE bandgap caluculation

First check the band-structure in bulk case. The smaller band-gap may be due to appearance of surface states in band-gap region. - Original Message - From: "LEUNG Clarence" To: "pw forum" Sent: Thursday, June 15, 2017 1:55:03 PM Subject:

[Pw_forum] Problem on HSE bandgap caluculation

Dear All, Now, I want to use HSE functional to calculate the band structure of monolayer arsenic, but the band gap is much smaller than previous report (2eV). I have try to change some parameters. But the results are not good. EXX= 0.25, ecutwfc=30, gap=1.15eV, EXX=0.35, ecutwfc=30,

[Pw_forum] ground state energy of Sodium atom

Hello Everyone I have calculated the ground state energy of Sodium Atom. The final result is -92.3063689424Ry. I have use below input file. Is it correct? calculation='relax', verbosity='high' prefix='sodiumrelax' outdir='/home/quantumespresso/Downloads/graphene/adsorption'