Re: [Pw_forum] Binding Energy for H2O with PAW

Dear Felix If I am correct, PBE contains self-interaction error, that means it may give a wrong number when you use it to calculate a single electron system such as hydrogen. Mayben you could try B3LYP or HSE. Best wishes -- 庞瑞(PANG Rui) South University of Science and

[Pw_forum] weird result of projwfc.x

00 10.0000 &PROJWFC outdir='./' degauss=0.01 DeltaE=0.001 lsym=.false. / -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

understand the reason but I seldom get convergence when using semi-core PPs in periodical cases with PWSCF. Good luck -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong

Re: [Pw_forum] Species wise resolution of band structure

Dear Aditya Just run projwfc.x on your wavefunction file of band structure, you can get the AO components of every kpoints. See PP/example05. Good luck Pang Rui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

Dear Zhang Maybe there is nothing wrong, you chose a MPI version, but your aministrator may not allow you to directly run it in the front-end. Just try to submit a parallel job and see if it end normally. Sincerely PangRui -- 庞瑞(PANG Rui) South University of

Re: [Pw_forum] Finding the most stable structure

interfaced with pw.x can do this job such as CALYPSO. If the structure is not the major property you concern, you can use a MD process and reduce the temperature step by step. Good luck PangRui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of

Re: [Pw_forum] A question about constructing model hamiltonianusing PWSCF

Dear Nicola Thanks very much for your valuable comment. Sincerely PangRui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original

[Pw_forum] A question about constructing model hamiltonian using PWSCF

orbitals so that everyone use wannier function? Or is there any misundertanding of me in using these conception? Welcome for any suggestion. Sincerely PangRui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088

[Pw_forum] A question about constructing model hamiltonian using PWSCF

everyone use wannier function? Or is there any misundertanding of me in using these conception? Welcome for any suggestion. Sincerely PangRui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen

Re: [Pw_forum] How to set nosym for a spin-orbit calculation

can see 16 kpoints with the same weights, that means no symmetry is used. You may try it yourself to confirm how to use nosym. Sincerely Pang Rui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenz

Re: [Pw_forum] How to set nosym for a spin-orbit calculation

Dear Tao In my experience, setting nosym=.ture. is safer if you are interested in magnetic issues, even in many case, as SOC and noncollinear included, the symmetry of the system will be destroyed so that the code does not use symmetry actually. Sincerely Pang Rui

Re: [Pw_forum] A problem of parallel excuting pwcond.x

. Sincerely Pang Rui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original -- From: "Paolo Giannozzi"; Date: Sat, Aug 15, 201

Re: [Pw_forum] Re fully relativistic pseudo potential

Dear Mohsen You can find it on http://theossrv1.epfl.ch/Main/Pseudopotentials Sincerely PangRui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original

Re: [Pw_forum] segmentation fault

Ah, it is intersting. I also got a similar problem but with PWCOND. And I found the code stoped at a line of sum, quite unblievable. But my PW.X works well. I think it is not a memory problem. -- 庞瑞(PANG Rui) South University of Science and Technology of China

[Pw_forum] A problem of parallel excuting pwcond.x

003F2241ED1D Unknown Unknown Unknown pwcond.x 00497F29 Unknown Unknown Unknown" So could anyone tell me how can I fix this error so that I can using more cores to excute pwcond.x? I met this problem in both 5.1.2 and 5.2. Thanks very much for a

Re: [Pw_forum] Choice of Pseudopotential

more core electrons as valence electrons, it may be important for heavier elements. More detail can be found in the pseudopotential generating note released with QE. Sincerely Pang Rui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of

Re: [Pw_forum] Magnetization on the Fe atom doped on the graphene

Dear David You set "starting_magnetization(3)=0.5", but you only have two elements. Therefore , the starting_magnetization of Fe is actually zero. Best wishes. Pang Rui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physic

Re: [Pw_forum] Smearing Problem

Dear Elham I think usually, for gaussian smearing, 0.2eV is enough for relaxation and 0.05-0.01 eV is good for DOS and magnetic properties. You can always get a good results by setting enough narrow gaussian smearing. Sincerely -- 庞瑞(PANG Rui) South University of

Re: [Pw_forum] where can I find norm-conserved fully relativistic PP, especially for Pb and Te?

Dear Yang They can be found in http://theossrv1.epfl.ch/Main/Pseudopotentials Sincerely -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original

[Pw_forum] Difficult to get converge in calculating SOC.

4908337 16.709063233460618 K_POINTS automatic 4 4 1 0 0 0 CELL_PARAMETERS angstrom 7.667936645865039 0.000 0.000 0.000 7.667936645865040 0.000 0.000 0.0

Re: [Pw_forum] Fully relativistic pseudopotentials type NORMCONS

Dear siham I think you can download from http://theossrv1.epfl.ch/Main/Pseudopotentials Best wishes -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong

Re: [Pw_forum] access forum from China

I just test, what one need is just adding an 's' after http, https://www.mail-archive.com/pw_forum@pwscf.org/ is accessable at least for me -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen

Re: [Pw_forum] access forum from China

. -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original -- From: "Andrea Floris"; Date: Tue, Jun 9, 2015 06:36 AM To:

[Pw_forum] A problem on k points

0), wk = 0.0069444 k( 171) = ( 0.667 -0.833 0.000), wk = 0.0069444 k( 172) = ( -0.833 0.833 0.000), wk = 0.0138889 Thanks for your help. Best wishes. -- 庞瑞(PANG Rui) South University of Sci

[Pw_forum] A question about c_band convergence

. Best wishes! -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] which one is the correct way of calculating magnetocrystalline anisotropy energy?

be used? -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] some questions on orthogonalized atomic wavefunctions

atomic orbits which are already eignvalues of angular operator? It seems impossible if they are defined as (3.200) in the book of "Modern quantum chemistry".Is there any misunderstanding of me? -- 庞瑞(PANG Rui) South University of Science and Technolog

Re: [Pw_forum] Projected density of state onto isolated molecularorbital

luck. -- 庞瑞(PANG Rui) 南方科技大学/物理系 深圳市南山区西丽学苑大道1088号 -- Original -- From: "Jun Yin"; Date: Thu, Jan 15, 2015 08:27 PM To: "pw_forum"; Subject: [Pw_forum] Projected density of state onto isolated molecula

[Pw_forum] Problem in nscf calculation

Dear all I am trying a nscf calculation on a slab model. The scf converged well. But when I switched to nscf calculation, c_bands convergence warning appeared, and the calculation ended with an error like this CG style diagonalization c_bands: ** eigenvalues not converged c_bands: **

Re: [Pw_forum] vdw correction for Bi-layer grahene

In my experience, the London correction on DFT usually overestimates the interaction so that lead to smaller distance. I suggest you use LDA or functionals that include vdw corrections inside. On Fri, 17 Oct 2014 18:56:05 +0800 (GMT+08:00), plgong wrote: > Dear pwscf user, >Recently, I calcul

Re: [Pw_forum] How can I extract hopping parameters from the output of wannier90

diamond. Maybe they are not well convergened. As you suggest, I will post further questions on Wannier list if I have. Best wishes Pang Rui On Sun, 12 Oct 2014 21:54:11 +, Giovanni Pizzi wrote: > Dear Pang, > just a comment on my previous message: I was thinking to the Hamiltonian > i

Re: [Pw_forum] Magnetic moment per site VS absolute magnetization

integral, otherwise, according to Cauchy Inequality, the sum in larger grids will always be smaller than the sum in smaller grids. Sincerely Pang Rui On Sat, 11 Oct 2014 11:37:37 +0800 (GMT+08:00), 高淼 wrote: > Dear all,I find in a spin polarized calculation, the quantity named > "Magnetic

[Pw_forum] How can I extract hopping parameters from the output of wannier90

real numbers to parameter a TB model? Best wishes! Pang Rui -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman

[Pw_forum] Can the Max number of k-points be more than 40,000？

You can modify the parameter.f90 in Modules and recompile then try again. On Thu, 9 Oct 2014 17:59:43 +0800, "dingfu.shao" wrote: > Dear QE developer, > > I want to calculate the Fermi surface nesting function, which > needs a Fermi surface calculation with a very dense grid of >

[Pw_forum] Hybridization

they be constructed using the output of projwfc.x? As far as I know, the imaginary part is missing for the projection coefficient. Best wishes. Pang Rui On Thu, 18 Sep 2014 12:14:52 +0200, Juanjo Mel?ndez wrote: > Dear Pang > > Have a look to these: > > Bernholc and Pantelide

[Pw_forum] electron-phonon coupling for the spin-orbit coupling system

SOC is part of relativistic effects, I think you can do the calculation with QE. On Mon, 22 Sep 2014 07:48:08 +0800, ??? wrote: > Dear all, > I want to calculate the electron-phonon coupling of the materials with > spin-orbit coupling. Can QE > ?calculate it? I saw the QE 5.0 can calculate the e

[Pw_forum] Hybridization

Dear Juan I am quite interested in how you evaluate Green function by using a projection calculation(no matter what kind of GF), is there any reference related? Best wishes On Wed, 17 Sep 2014 21:19:23 +0200 (CEST), Juan Jose Melendez Martinez wrote: > Dear Tommaso > > I am not sure to u

[Pw_forum] convergence problem of FePc molecule

Dear Tao: I used to calculate FeTPP on Au with a single point calculation, and I met converge problems,too. I am not sure if yours is the same as mine. I solved it by increasing ECUT. The following is the input file. Hope it can be useful for you. &control pseudo_dir = "~/pr/QE5/pseudo" out

[Pw_forum] A question of projwfc.x

Dear all I want use the KS orbitals expanded in AO basis to do something. In the standard output of pwjwfc.x, there are several psi = 0.186*[# 0]+. But I found that the so called psi was in fact |psi|^2, because sum of the coefficients is equal to |psi|^2. Thus the phase factor is missing.

[Pw_forum] question on the naming method of atomic species.

you just se "Nia" or just invent a new name that suits you. > > kind regards > > > On 08/03/2014 04:15 PM, Pang Rui wrote: >> Hi,everyone. >> In the Input describtion of PW, naming an atom as X_* is allowed. >> However, >> as I test, if X has

[Pw_forum] question on the naming method of atomic species.

Hi,everyone. In the Input describtion of PW, naming an atom as X_* is allowed. However, as I test, if X has two letters, an error will occure as followed(take the attachment as an example) "Error in routine read_cards (1): species Ni_a in ATOMIC_POSITIONS is nonexistent" If I switch Ni to C, t

[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..

You just need to set ecutrho = 160. I can run your input with this correction smoothly on my machine. On Tue, 15 Jul 2014 11:00:39 +0530, siddheshwar chopra wrote: > Dear Dr. Giovanni Pizzi, > I re ran the i/p file.. i corrected the ecutrho value. But unfortunately > the same error persists. Pleas

[Pw_forum] question on constraint magnetic moment calculation

bda prefactor). Does it work with > a smaller constrained moment, say 2.5? > > GS > > On 07/04/2014 04:31 PM, Pang Rui wrote: >> Dear Gabriele Sclauzero: >> I covered the output, so I gave a new one with the same problems.The >> input >> file can be seen in

[Pw_forum] question on constraint magnetic moment calculation

_PARAMETERS angstrom 8.00.0. 0.0 8.00. 0.0 0.0 8.0 On Fri, 4 Jul 2014 13:36:09 +0200, Gabriele Sclauzero wrote: > Dear Pang Rui, > > It's difficult to judge just from the input. Has the scf converged?

[Pw_forum] question on constraint magnetic moment calculation

true when they are used to generate trial wave functions. You can check this by run the inputfile. If I have misunderstandings, Please tell me. On Fri, 4 Jul 2014 15:44:21 +0400, Nguyen Chuong wrote: > Dear Pang Rui, > > starting_magnetization on atomic type i in a spin polarized cal

[Pw_forum] （无主题）

Dear Nguyen Chuong It puzzled me for quite a long time. But I have checked the relation of the output constraint energy and the output magnetic moment, and experienced several calculations with QE5.0.2. It seemed that that when the starting magnetizations are interpreted as the target values of mag

[Pw_forum] question on constraint magnetic moment calculation

Dear all Could anyone gave me some suggestion to do the constraint magnetic moment calculation? I followed the constraint magnetic moment calculation of the following handson with PWSCF. http://www.vasp.at/vasp-workshop/slides/handsonIV.pdf VASP uses the same method of PWSCF on constraint MM. Howev

[Pw_forum] Question on the

Dear all I want to calculate the magnetic coupling constants to get the Curie temperature. So I tried to get some spin configuration. I start the calculation as is showed in the end of this mail with lamda=2. The target atom(Ni2) did not show the antiferromagnetic moment as I want but a 0.2 miuB

[Pw_forum] Nd2Fe14B Magnetization

Maybe you can check if different starting magnetizations converge into one. On Tue, 17 Jun 2014 02:02:41 +, "Kurth, Michael R." wrote: > Dear Juanjo, > > Thank you for the advice. We did try a DFT+U calculation only on the > neodymium atoms, but it was also with the default number of bands.

[Pw_forum] What is the differences in the three magnetic moments?

in these three magnetic moments? Which one should be used? Best wishes Pang Rui -- Department of Physics, South University of Science and Technology of China

[Pw_forum] Mos2 spin orbital coupling

Dear Pourya You should use full relativistic pesudopotential(files with .rel) for Mo. And I suggest you set a starting magnetization. In my experience the band gap usually gets reduced when SOI added. Best Wishes Pang Rui On Fri, 06 Jun 2014 20:17:55 +0900, pourya wrote: > Dear all > H

[Pw_forum] integrated charge error

Dear Filippo, The GPU is NVIDIA Tesla C2050, I thinke the cluster is generally all right. It belongs to a supercomputing center and I saw someone run GPU code on it. Regards Pangrui On Thu, 22 May 2014 10:14:20 +0100, Filippo Spiga wrote: > Dear ??, > > I am aware about a problem in one of the ro

[Pw_forum] Off-topic: parallel compilation

Dear Marcos I have performed a 77-atom B3LYP calculation using VASP on 36 cores. It crushed and showed segmentation fault. Then I tried on a machine with larger memory, it worked, but spent 3 days finishing a loop, so I quit. In my opinion, the hybrid function calculation is quite time consuming an

[Pw_forum] About calculating exchange parameters

Dear all: I want to calculate the magnetic coupling constant J so that I can get the Cruie temperature. How can I achieve this by using QE? In some of the articles, the exchange parameter J was calculated by the energy difference of antiferromagnetism(AFM) state and ferromagnetism(FM) state. Howev

[Pw_forum] Hubbard U

Dear Tommaso: I think maybe there are some misuderstanding. The following is what I do. 1:calculate a scf and save all the output(the key is the *.save folder in fact) 2:Bulid several folders, for example, 10. 3:Copy the scf file into the 10 folders 4:Put the perturbative input files which have di

[Pw_forum] Hubbarb coefficients

http://hjklol.mit.edu/content/calculating-hubbard-u I have some problems to excute the fortran code in the material of Mr.Cococcioni, and reading the code takes a lot of effort. Until now I do not quite understand how he obtained a supercell result without calculating the supercell. The above tutor