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

[Pw_forum] weird result of projwfc.x

0 K_POINTS automatic 4 4 1 0 0 0 CELL_PARAMETERS angstrom 10.080.0. 0.0 10.00. 0.0. 10. outdir='./' degauss=0.01 DeltaE=0.001 lsym=.false. / -

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

not 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

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

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

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,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

-- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original -- From: "Lingling Tao"<linglingtao2...@gmail.com>; Date: Wed, Aug 26, 2015 03:00 P

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

it. 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"<p.gianno...@gmail.com

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

ny help. Sincerely. Pang Rui -- 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] 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

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

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.

7.667936645865039 0.000 0.000 0.000 7.667936645865040 0.00000000000 0.000 0.000 25.0 -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics

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,Guangdong

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"<an.flo...@gmail.com>; Date: Tue, Jun

[Pw_forum] A problem on k points

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 Science and Technology of China/Department of Physics No.1088,Xu

[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?

to 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

the 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"<jun.yin...@gmail.com>; Date: Thu, Jan 15, 2015 08:27 PM To: "pw_forum"<pw_forum@pwscf.org>; Subject: [Pw_f