[QE-users] scan with paw

Dear all, Could you tell me if scan with paw pseudopotential is supported in newest QE package? Best, jiayu Dept. Phys. NUDT, Changsha, China > 在 2019年4月29日，18:00，users-requ...@lists.quantum-espresso.org 写道： > > Send users mailing list submissions to >users@lists.quantum-

[Pw_forum] local pseudopotentials

file to reach this goal? With best wishes, and thanks in advance. Jiayu Dai Dept. Phys. National University of Defense Technology___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] HSE+MD in QE

orrelation term to perform MD? Of course, we should have PBE0 pseudopotentials firstly. Best wishes, Jiayu -- ------ Jiayu Dai (戴佳钰) Department of Physics, National University of Defense Technology Changsha, 410073, P

[Pw_forum] HSE+MD in QE

Hello everybody. I am inquiring that if it is possible to do calculations of MD with HSE functional, although it is expensive. That is to say, if the forces from HSE energies have been added at the present stage? Thanks a lot. jiayu

Re: [Pw_forum] Molecular Dynamics Restart Failure

I usually find this failure is because of disk problem. Maybe you can check your disk and recalculate from the beginning. Otherwise, there must be problem in your input, which introduce failure in your calculations. jiayu > 在 2016年7月30日，18:00，pw_forum-requ...@pwscf.org 写道： >

Re: [Pw_forum] problems in gww calculation

Thanks Willy, i will try. Btw, there are a lot of "tricks" in GW calculations here :) -- ------ Jiayu Dai (戴佳钰) Associate Professor, Department of Physics, National University of Defense Technology Changsha, 410073, P

[Pw_forum] problems in gww calculation

%second_grid_i=1 ggwin%second_grid_n=20 ggwin%omega=20 ggwin%omega_fit=20 ggwin%n_grid_fit=240 ggwin%tau=9.8 ggwin%n_set_pola=16 / Best wishes and thanks again. Jiayu -- -- Jiayu Dai Department of Physics, National

[Pw_forum] problems in gww calculation

ggwin%second_grid_n=20 ggwin%omega=20 ggwin%omega_fit=20 ggwin%n_grid_fit=240 ggwin%tau=9.8 ggwin%n_set_pola=16 / Best wishes and thanks again. Jiayu -- -- Jiayu Dai Department of Physics, National University

[Pw_forum] error in head.x

, only the elements and crystals are different. Is there any limitation for GWL in QE? Best wishes, Jiayu -- Jiayu Dai (戴佳钰) Department of Physics, National University of Defense Technology Changsha, 410073, P. R. China

[Pw_forum] vdW from low density to high density

, they are the same at high density, but for the energy, there is visible difference also. So, could anybody explain what's the problem? I think it maybe because that the VdW scheme does not vanish at high density, is it? Best wishes, Jiayu Dai

[Pw_forum] upf2plotcore.sh new version

/ 3 1S 1 0 1.00 0.00 0.75 0.75 2S 1 0 1.00 0.00 0.75 0.75 2P 2 1 -2.00 0.15 0.75 0.75 In the cases of high pressure and high temperature, we have to consider all electrons. It gives me a lot of puzzle. Thank you very much. Jiayu Date: Fri, 16 Apr 2010 16:55:31 +0200 From

[Pw_forum] core-hole states in PPs of GIPAW-UPF files

Dear Matteo Calandra Thank you for your explanation, it is very clear to use this script. I will study the examples more carefully. Thanks again. Jiayu From: Matteo Calandra Subject: [Pw_forum] core-hole states in PPs of GIPAW-UPF files. To: pw_forum at pwscf.org Message-ID: Content-Type

[Pw_forum] core-hole states in PPs of GIPAW-UPF files.

>Is this for XAS? Yes, do you have any suggestions? On Wed, Apr 14, 2010 at 4:00 AM, Jiayu Dai wrote: Dear users, Recently, i am generating the PPs of Li with one core-hole in 1s state, for the usage of x-ray calculation. As a test, i firstly generated the GIPAW-UPF files of O accord

[Pw_forum] core-hole states in PPs of GIPAW-UPF files.

the *.wfc file, the data for 1s state is included. What i want to know is that if this file is the same as the one from "upf2plotcore.sh" script? That is to say, we can use this data in *.wfc when we generated the PPs with GIPAW to calculate the X ray absorption? Thanks a lot.

[Pw_forum] core-hole states in PPs of GIPAW-UPF files.

ving the experiences for generating the PPs with core-hole, so please give me some suggestions. Thanks a lot. Jiayu --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] LDA+U in md calculations

the pressure without U adding. As my experience, th pressure should be larger when we added the U parameter, is it right? Besides, all the cases using LDA+U is about the transition metals, which has the d or f electrons. How about the s or p electrons? Thanks. Jiayu > Dear Jiayu, are

[Pw_forum] internal energy

Thanks, Dear Malcioglu. I downloaded the papers you referred. In fact, i think there should be some simple ways to estimate the internal energy. But it seems to be a little difficult. Thanks. Jiayu > > So, if we want to get the real physical free energy, we should do something > el

[Pw_forum] internal energy

output, but others may know more than me about this. Yes, what you said is what i want. Maybe from the scf calculation, we can get something useful, cause scf gives out more information about energies. So, could some experts can said a little about this problem? Thank all.

[Pw_forum] internal energy

the potential energy? Thanks a lot. Jiayu --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] volume in output file.

ve atom in the cell. Therefore, for bcc, it should be 1/2 of alat^3, is right? Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] volume in output file.

e cell_base.f90 file? Thanks a lot. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] Baldereschi and MP point.

? And i did not find the Baldereschi point in PWscf, so it is not implemented here? Thanks. In your mail: >From: Stefano de Gironcoli >Reply-To: >To: Jiayu Dai , PWSCF Forum >Subject: Re: [Pw_forum] Baldereschi and MP point. >Date:Wed, 17 Mar 2010 16:19:58 +0100 > >Dear Jiayu D

[Pw_forum] PPs for Fe

Dear users, Did anybody generate PPs for Fe including 2s and 2p electrons? I want to consider these electrons at high pressure, but there are some problems when i generated the PPs. There is no errors to stop the generation PPs when i using ld1.x, but the scf calculation was always wrong.

[Pw_forum] degauss in DOS calculation.

> "mathematicl" smearing, used to get the DOS with a > moderate number of k-points > Thanks a lot. The figures of DOS using huge smearing is very different. So, i do not think we can use the "tetrahedra" method to

[Pw_forum] degauss in DOS calculation.

different nagauss and degauss values in DOS calculation, the results are very different. I am confused totally. The degauss represents the same meaning in SCF? Thanks in advance. Jiayu

[Pw_forum] negative PDOS is reasonable?

You were using different ngauss to calculate the DOS and PDOS. I suggest you use ngauss=0 for PDOS calculation. Jiayu >*** >for dos calculation >*** > > prefix = '1.pw', >

[Pw_forum] Finite temperature exchange-correlation

Dear Users, Is there any description for the temperature dependent exchange correlation energy in QE? If no, and if i want to add this part, could i change the generated PPs at the same time? Thanks a lot. Jiayu

[Pw_forum] nondegenerate electrons in DFT.

when T/T_F is close to 1, but it should be failed when T/T_F is much greater than 1. Is it right? Thanks very much! > >Jiayu Dai wrote: > > > > Recently, i was dealing with systems with nondegenerate electrons, that is, when > > T/T_F > 1 (T_F is the fermi tempe

[Pw_forum] problem in the local inversion.

and happy new year. :) Jiayu > hard to say. The problem is in subspace parallel diagonalization (or > in iterative > orthonormalization for Car-Parrinello dynamics). It means that one of > the LAPACK > algorithms used in the parallel algorithm returns an error message.

[Pw_forum] problem in the local inversion.

he problem of the code? Or the problem in my computer? Thanks in advance. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] nondegenerate electrons in DFT.

one. There might be early work (Singwi ?) > on the matter. > About the effect of xc functional in MD, there is a work recently talking about it(High Energy Density Physics,5,2009,74). And the found small influence. Therefore, i think we can use a zero temperature

[Pw_forum] nondegenerate electrons in DFT.

igh enough, so that T/T_F is greater than 1, we can increase the bands window to deal with these cases, i think. Is it correct for my understanding? Thanks a lot. Jiayu -- --- Jiayu Dai Department of Physics National Univers

[Pw_forum] mixing_mode: "local-TF" and "TF".

is the foundation of DFT. So, the TF here is the same as the Thomas-Fermi theory? Are there any references about it? And is there any limitation for the usage of this mixing_mode? Thanks a lot. Jiayu -- --- Jiayu Dai Department of Physics

[Pw_forum] PPs of Aluminum using ld1 code(including 11 valenceelectrons)

and 2p electrons should be considered in my system. Furthermore, would you please show some details about the PPs you sent? If i want to consider higher orbital such as 3D, i think i should generate new PP. If i understood correctly, the 3D orbital is not included in your PP. Is it?

[Pw_forum] PPs of Aluminum using ld1 code(including 11 valence electrons)

-nc.UPF', / 5 2S 1 0 2.00 0.00 2.00 2.00 2P 2 1 6.00 0.00 2.00 2.00 3S 2 0 2.00 0.00 2.40 2.40 3P 3 1 1.00 0.00 2.70 2.70 3D 5 2 -2.00 0.25 2.30 2.30 -- --- Jiayu Dai Department of Physics National

[Pw_forum] How to consider more valence electrons inPseudopotentials?

In your mail: >From: "Lorenzo Paulatto" >Reply-To: >To: "Jiayu Dai" , "PWSCF Forum" pwscf.org> >Subject: Re: [Pw_forum] How to consider more valence electrons in Pseudopotentials? >Date:Wed, 07 Oct 2009 14:19:21 +0200 > >In data 07 ottobre 2009 alle

[Pw_forum] How to consider more valence electrons in Pseudopotentials?

2.30 Here, the cutoff energy will be tested after the generation of PPs. Thanks in advance. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] TDDFT and GW

Oh, it'so exciting. I will try it, and i hope everyone like me can enjoy it. Thanks very much. Jiayu In your mail: >From: Geoffrey Stenuit >Reply-To: >To: Jiayu Dai , PWSCF Forum , q-e-users at qe-forge.org >Subject: Re: [Pw_forum] TDDFT and GW >Date:Tue, 11 Aug 2009 11:32:3

[Pw_forum] TDDFT and GW

the exchange-correction functions in the code, what's the step to do it? It should be a big job? Best wishes. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -

[Pw_forum] Fermi energy in doped material.

. -- Jiayu Dai National University of Defense Technology, P R China

[Pw_forum] God bless Italy.

There is an earthquake in Itlay in these days, a lot of lives gone, and a lot of people injury. I hope everything can be better soon, and God bless Italian people. Regards. -- Jiayu Dai National University of Defense Technology, P R China

[Pw_forum] I can't print my bands

As far as i know, the calculation of spin-polarized with BLYP is not performed in PWSCF in espresso3. I don't know whether it is included now, but you can check the calculation with unpolarization. Cheers. Jiayu > ok, attached down here you would find my input used for n scf b

[Pw_forum] finite temperature DFT

esides, in pwscf, the GGA+U is note performed now, right? Thanks. -- Jiayu Dai National University of Defense Technology, P R China