[Pw_forum] CIF to PWSCF

the initial crystal from a cif > file. Is there a way to convert from cif to the pwscf format? > > Thanks > > Ben > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_fo

[Pw_forum] QE-GPU-5.0.2 (build1) is ready for download

Dear sir, I've never used GPU to accelerate my calculation. Does it supply us a prominent acceleration in pw.x, ph.x and so on? Best! Yue-Wen Fang East China Normal University, Shanghai, China 2012/11/27 Filippo Spiga > Dear Li, > > part of ph.x can exploit some acceleration t

[Pw_forum] QE-GPU-5.0.2 (build1) is ready for download

Dear Ivan, Thank you! Hope GPU tech can make the computing world more beautiful! Best! Yue-Wen ECNU, China 2012/11/27 Ivan Girotto > Dear Yue-Wen, > > On 27/11/2012 13:38, Yue-Wen Fang wrote: > > Does it supply us a prominent acceleration in pw.x, ph.x and so on? > As Fi

[Pw_forum] (no subject)

formula) *are they depend on? Any comments and suggestions are welcome? Thank you! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<h

[Pw_forum] Compute Debye temperature

formula) *are they depend on? Any comments and suggestions are welcome? Thank you! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<h

[Pw_forum] Compute Debye temperature

.x is the tool to compute debye temperature, i thought lambda.x also could do this job! However, from your reply, i suppose the right way is to use debye.x not lambada.x. Right? Best! Yue-Wen FANG 2012/12/7 Sanjeev Gupta > Please do not mail again -again. > 1. with PWSCF package, find

[Pw_forum] Differences between single-projector & multiple-projector and their physics

g pseudization Best Regards! -- ------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I will persist until I succeed! --

[Pw_forum] Ni pseudopotential

__ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Best Regards. > Peng > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pws

[Pw_forum] Relax Calculation in ZnO

c > 12 12 8 0 0 0 > > Thank you very much for your attention. > > Regards, > Angga > > Angga Dito Fauzi > Undergraduate Student > Department of Physics, Faculty of Mathematics and Natural Sciences > Universitas Indonesia, Depok 16424, Indonesia > Phone: +6

[Pw_forum] a question on pseudopotential generation

don not know how to understand "*push slightly outwards*"? In addition, *why* to try rcore=2.0 but not other values? Best regards! -- ------------ Yue-Wen FANG, PhD candidate Key Laborator

[Pw_forum] a question on pseudopotential generation

give a value to rcore, the default value is related to rho_valance, but i have not found the meaning of rho_valence, can you explain it for me? Thanks! 2013/3/12 Lorenzo Paulatto > On 12 March 2013 13:14, Yue-Wen Fang wrote: > > I really don not know how to understand "push sli

[Pw_forum] a question on pseudopotential generation

; where \sum is done over all the phi that are in the pseudopotential > generation configuration, and occ is it's occupation > > On 12 March 2013 14:46, Yue-Wen Fang wrote: > >> Dear Dr. Lorenzo Paulatto >> Thank you! In the tutorial* INPUT_LD1.html*, it says that &

[Pw_forum] The definition of rho0 in pp's generation？

Thank you! -- ------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu

[Pw_forum] rVV10

Hi, Yun SISSA has not implemented these codes in official version of pwscf. Regards Yue-Wen FANG 2013/3/8 Yun Wang > Dear all, > > Does anyone know whether rVV10 method (PHYSICAL REVIEW B 87, 041108(R) > (2013)) is available in the latest version? And which kind

[Pw_forum] The definition of rho0 in pp's generation？

Dear Paolo, Thank you for your help! Yue-Wen FNAG 2013/3/16 Paolo Giannozzi > On Fri, 2013-03-15 at 20:14 +0800, Yue-Wen Fang wrote: > > > What's the definition of rho0 in pp's generation using ld1.x? > > Input File Description of ld1.x tells us that rho0 is the c

[Pw_forum] phonon calculation in finite temperature

p://pwscf.org/mailman/listinfo/pw_forum > -- ------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I

[Pw_forum] How to set starting_magnetization？

! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/>

[Pw_forum] How to set starting_magnetization？

Dear Paulatto, i truly appreciate your help in responding to my question which had been puzzling me in the past few days. Thanks! Best regards? Y. -W. FANG 2013/4/2 Lorenzo Paulatto > On 04/02/2013 01:50 AM, Yue-Wen Fang wrote: > > Dear all, > > > > starting_magnetiza

[Pw_forum] Whether alpha_mix influence the final results in phonon calculation?

! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I will per

[Pw_forum] How to add semicore state electron to valance state?

nd 4p semicore state should included in valance state. If i set the electron config like [Ar]3d10 4s2 4p6 5s2, this pp would be very hard and poor transferability because the 3d state is much deeper than 4s and 4p state. Then how to set this kind of electronic configuration? Thanks you! Yue-Wen

[Pw_forum] How to add semicore state electron to valance state?

Dear Paulatto, i have not found the *configuration* tag after &INPUTP namelist, and the *config *after &INPUT namelist is A string with the electronic configuration. regards! 2013/4/7 Lorenzo Paulatto > On 04/07/2013 06:57 AM, Yue-Wen Fang wrote: > > During pp's gen

[Pw_forum] How to relax heterojunction (supercell) structure in a appropriate way?

relaxation manners is welcome thank you very much! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East

[Pw_forum] Error in routine mix_rho (1): negative dr2

%% > > Running the same kind of calculation with quantum_espresso-4.3 I have not > experienced this error. > > Sincerely Yours > > Daniel Cesar > > > Daniel Cesar, Post Doctoral Researcher*, > *Dept of Phys

[Pw_forum] Not convergence of the scf in phonon calculation

hich parameters can > be changed ? > > > > > ?? <http://shouji.163.com> > > > > > > ?? <http://shouji.163.com> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pws

[Pw_forum] fermi energy shift for different kmesh

d the density of state in scf and dos calculation, former states insulator and latter is a metal phase. so ridiculous. -- ---- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and De

[Pw_forum] Compare stability of interface and define work of separation?

separation in these two models. Any suggestion is appreciated. Best regards! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<h

[Pw_forum] problem with gap

w_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -------- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://

[Pw_forum] How to get average electrostatic potential?

lt;https://docs.google.com/file/d/0Bw0YC_vb-zl4RV9rSXZqRHNYc00/edit?usp=drive_web> -- ------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Edu

[Pw_forum] supercell

list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -------- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Educati

[Pw_forum] virtual.x and VCA problem

(14.0067*0.9+15.9994*0.1)? Any suggestion is appreciated. Thank you! -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<h

[Pw_forum] virtual.x and VCA problem

-11-18 at 19:03 +0800, Yue-Wen Fang wrote: > > > Additionally, when using mixed PPs generated by virtual.x, > > how to determine the atomic weight? > > atomic weights are used only for molecular dynamics > and phonon calculations. Unless you want to perform > such calcul

[Pw_forum] thin film

gt; * halimazaari at gmail.com * > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------ Yue-Wen FANG, PhD candida

[Pw_forum] virtual.x and VCA problem

pping) , after getting a mixed PP's with virtual.x, the atomic weight of oxygen in ATOMIC_SPECIES tag is hard to determine if I intend to do phonon calculations. Regards! 2013/11/19 Paolo Giannozzi > On Tue, 2013-11-19 at 08:52 +0800, Yue-Wen Fang wrote: > > > In quantum espresso, what

[Pw_forum] virtual.x and VCA problem

Dear Prof. Paolo, Thank you for boosting my thoughts in VCA implemented in Quantum Espresso. I'll conduct some tests of calculation. Best regards! Yue-Wen FANG 2013/11/19 Paolo Giannozzi > On Tue, 2013-11-19 at 23:16 +0800, Yue-Wen Fang wrote: > > > I still don't how to

[Pw_forum] QE 5.0.2 compile problem and MKL problem

may be ignored by me during configure steps. I hope experienced experts here can help me to curb this problem. Thank you in advance! Regards? -- -------- Yue-Wen FANG, PhD candidate Key Laboratory

[Pw_forum] QE 5.0.2 compile problem and MKL problem

written in make.sys. > HTH > > Giuseppe > > On Monday 09 December 2013 09:58:40 Yue-Wen Fang wrote: > > Dear QE users, > > > > In recent days, I'have compiled QE 5.0.2 for many times using different > > ways in several computing centers. Surprisingly, all

[Pw_forum] QE 5.0.2 compile problem and MKL problem

fyw/pwscf/espresso-5.0.2/PW/src' > > make[1]: *** [pw] Error 2 > > make[1]: Leaving directory `/vol-th/home/fyw/pwscf/espresso-5.0.2/PW' > > make: *** [pw] Error 2 > > > > It seems to be a pseudo link though this file ind

Re: [QE-users] Addition of an electron.

tum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- ---

[Pw_forum] How to plot bands perfectly with plotband.x?

Xmgrace*, but all failed. The problem still emerged. How to fix this program and curb the problem? Best Regards! -- Yue-Wen Fang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120904/0478c1f8

[Pw_forum] How to plot bands perfectly with plotband.x?

Corso > You can try the flag lsym=.true. as input of bands.x and plot all the > files that are produced by plotband.x. > > HTH, > > Andrea > > On Tue, 2012-09-04 at 18:04 +0800, Yue-Wen Fang wrote: > > Dear all, > > > > > > I plotted a bands diagra

[Pw_forum] How to plot bands perfectly with plotband.x?

ads also > the .rap file and produces several files that you can plot with > a graphical program. > > Andrea > > > On Tue, 2012-09-04 at 20:12 +0800, Yue-Wen Fang wrote: > > I have use this way you said before, but just got two files > > name bands-down-l

[Pw_forum] How to make use of PSlibrary?

Dear all? I heard that we can *download* pseudopotential and* share* my pseudopotential with others in *PSlibrary*, but I cannot find the steps to do this work at PSlibrary website: http://qe-forge.org/projects/*pslibrary* Does someone know? Best Regards! -- Yue-Wen Fang

[Pw_forum] How to make use of PSlibrary?

-- > Adetunji Bamidele Ibrahim(PhD Student) > Department of physics,University of Agriculture, > Abeokuta, Ogun State,Nigeria. > > ----------- > > ---

[Pw_forum] Density of states

gt; > Assistant Professor > > Department of Physics > > King Khalid University > > Abha, Saudi Arabia > > > > Contact: +966 (0) 556776986 (M) > > > __________

[Pw_forum] How to make use of PSlibrary?

Dear* *Paolo, In fact, I want to find the input data of generating PP, but I haven't found them in the website. Can you give me the link? Best Regards! 2012/9/17 Paolo Giannozzi > On Mon, 2012-09-17 at 16:09 +0800, Yue-Wen Fang wrote: > > > I opened your website link, but

[Pw_forum] pw.x does not work

r Physik, Humboldt Universit?t, Newtonstrasse 15 (Claudia-Draxl > Group), 12489 Berlin, Germany > > Tel. +49 030 20937904 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >

[Pw_forum] How to make use of PSlibrary?

Dear Lorenzo, Paolo and Adetunji, I have downloaded it and got many pp generation codes. Thank you for your help. It will help me generate more pp. Thank you! Best Regards! Yuewen Fang 2012/9/17 Lorenzo Paulatto > On 17 September 2012 10:09, Yue-Wen Fang wrote: > >> Dear Adetu

[Pw_forum] pw.x does not work

25000 6.00 >0.1875000 0.5625000 0.5625000 3.00 >0.1875000 0.5625000 0.6875000 6.00 >0.1875000 0.6875000 0.6875000 3.00 >0.3125000 0.3125000 0.3125000 1.00 >0.3125000 0.3125000 0.4375000 3.00 >0.3125000 0.3125000 0.5625000 3.00 >

[Pw_forum] pw.x does not work

00 0.3125000 0.8125000 6.00 >0.1875000 0.4375000 0.4375000 3.00 >0.1875000 0.4375000 0.5625000 6.00 >0.1875000 0.4375000 0.6875000 6.00 >0.1875000 0.4375000 0.8125000 6.00 >0.1875000 0.5625000 0.5625000 3.00 >0.1875000 0.5625000 0.6875000

[Pw_forum] pw.x does not work

0.750 ), wk = 1.500 > k( 2) = ( 0.250 0.250 0.250 ), wk = 0.500 > > G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16) > nbndx =16 nbnd = 4 natomwfc = 8 npwx = 186 > nelec =

[Pw_forum] pw.x does not work

wrote some years ago, > so we agreed I would use this version to avoid further problems... > > > > > 2012/9/17 Yue-Wen Fang > >> Dear Pablo, >> >> I think you'e better use the latest version. >> >> >> 2012/9/17 Pablo Garc?a Risue?o >&g

[Pw_forum] pw.x does not work

would use this version to avoid further problems... > > > > > 2012/9/17 Yue-Wen Fang > >> Dear Pablo, >> >> I think you'e better use the latest version. >> >> >> 2012/9/17 Pablo Garc?a Risue?o >> >>> Dear Fang. I also tried wi

[Pw_forum] charge density difference calculation error!

) net_send: could not write to fd=5, errno = 32 rm_l_3_22778: (0.058594) net_send: could not write to fd=5, errno = 32 p0_22690: (4.222656) net_send: could not write to fd=4, errno = 32 p1_22695: (4.144531) net_send: could not write to fd=5, errno = 32 p3_22753: (4.062500) net_send: could not wr

[Pw_forum] charge density difference calculation error!

wishes! 2012/9/18 Gabriele Sclauzero > > Il giorno 18/set/2012, alle ore 14.55, Yue-Wen Fang ha scritto: > > Dear all, > It happened a problem to me when calculating the charge density > difference. > *My input*: > &inputpp > / > &plot > nfile = 2 >

[Pw_forum] charge density difference calculation error!

sleep. Thank you for your help. Best wishes! Yuewen Fang 2012/9/18 Gabriele Sclauzero > Could you please provide the header of the two density files? > > Thanks, > > GS > > > Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto: > > The cells are same si

[Pw_forum] charge density difference calculation error!

supplying to pp.x to make the plot ( filepp(1) and filepp(2) ), not > the xsf files. > Those lines contain information about the fft grid and are read by pp.x to > check consistency between the grids in the two files. > > GS > > Il giorno 18/set/2012, alle ore 17.09, Yue-Wen Fa

[Pw_forum] charge density difference calculation error!

The input files are listed here. In fact, there is no difference. 2012/9/19 Yue-Wen Fang > > &inputpp > prefix = 'SRO' > outdir = './' > filplot = 'SROcharge' > plot_num= 0 > spin_component=1 > / > &plot > nfile = 1 > fi

[Pw_forum] charge density difference calculation error!

understood how to use pp.x. > If you take the difference between SRO-up.rho and SROup-doping.rho > obtained with the inputs here below you will get zero, because they will > contain the same charge density. You see why? > > GS > > > Il giorno 19/set/2012, alle ore 10.15, Yue

[Pw_forum] doubts (problems?) in DOS calculation

lot > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Yue-Wen Fang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/b65a1488/attachment.htm

[Pw_forum] How to create a new pseudo potential with virtual.x?

Dear all, I want to create a new pesudo potential with virtual.x, but error occurs. It shows *different nqf are not implemented*, but i don't know to handle this problem and I am also puzzled by the words such as nqf and nqls in the file virtual.f90 which locate at ~/espresso/upftools. If

[Pw_forum] How to create a new pseudo potential with virtual.x?

Axel Kohlmeyer > On Wed, Aug 1, 2012 at 4:21 AM, Yue-Wen Fang > wrote: > > Dear all, > > > >I want to create a new pesudo potential with virtual.x, but error > occurs. > > It shows different nqf are not implemented, but i don't know to handle > > thi

[Pw_forum] How to create a new pseudo potential with virtual.x?

Dear GAO and nicola , Your advice is very useful. I have download the phd thesis by following your instructions. It's very kind of you! Thank you! Regards! Yuewen 2012/8/4 Nicola Marzari > On 04/08/2012 13:39, GAO Zhe wrote: > > If you wanna use VCA to calculate the energies of alloys, I

[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

Dear all, I generated a new pp of Ti according to the official instruction named "Notes on pseudopotential generation ~Paolo Giannozzi" with *ld1.x*, but when I wanted to generate a virtual pp of Ti and O with *virual.x*, an error happened, it prompted that the parameters named *"nqf"* and *"n

[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

> three comments: > 1: it makes *very* little sense to create a virtual Ti-O pseudopotential > Dr. Axel, I want to create a virtual F-O pp in fact, Ti-O was proposed as an example. > 2: last time i checked, ld1.x could not create vanderbilt style ultasoft > pseudopotentials. both potentials ha

[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

Dear Dr. Axel, You said ld1.x cannot generate van-style* ultrasoft* pseudopotential, but can ld1.x generate van-style *norm-conserving* pseudopotential? I think ld1.x can't make it. Regards! Yuewen 2012/8/6 Yue-Wen Fang > > three comments: >> 1: it makes *very* little

[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

Dear Sir, I mean that can we create norm-conserving pp using ld1.x? > > Dear Dr. Axel, > > > >You said ld1.x cannot generate van-style ultrasoft pseudopotential, > but > > can ld1.x generate van-style norm-conserving pseudopotential? I think > ld1.x > > can't make it. > > i don't understand

[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

Thank you, sir, but it seems that you ignore some questions shown below in our emails. Have you seen these paragraphs before? Regards! three comments: > 1: it makes *very* little sense to create a virtual Ti-O pseudopotential > Dr. Axel, I want to create a virtual F-O pp in fact, Ti-O was propose

[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

ion using the vca. SB > > On Aug 6, 2012, at 5:32 PM, Axel Kohlmeyer wrote: > > On Mon, Aug 6, 2012 at 5:19 PM, Yue-Wen Fang > wrote: > > > Thank you, sir, but it seems that you ignore some questions shown below in > > our emails. Have you seen these paragraphs before

[Pw_forum] How to modify the input file when testing virtual crystal pseudopotential?

0.0 0.5 should i modify these positions or replace the O positions in some way? O0.0 0.5 0.5 O0.5 0.5 0.0 -- Yue-Wen Fang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it

[Pw_forum] pseudopotential for Sodium

a PBE type Norm-conserving Troullier Martins > > pseudopotential pseudopotential for Sodium. > > Thanks > > Ananya > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinf

[Pw_forum] Join to group , confirmation #

Saeedeh Ravandi > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Yue-Wen Fang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum

[Pw_forum] kpoints for transmission calculations and complex band structures?

? Thank you in advance! Bests Fang -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education <http://clpm.ecnu.edu.cn/> East China Normal Univ

Re: [Pw_forum] kpoints for transmission calculations and complex band structures?

AKE A BACKUP of your ".save" folder (if you are using the > wf_collect=.true.) because the NSCF messes up with the restart. > > > I hope you find at least part of these insights useful. > > Best regards, > > Filipe > > > > > > > On Sun, Sep 6

Re: [Pw_forum] Problem with phonon dispersion: q2r no flfrc produced

onstants from file BaFe2As2_20K.dyn36 > nqs= 1 > q= -0.5000 -0.49640224 -0.21529822 > > q-space grid ok, #points = 64 > > fft-check success (sum of imaginary terms < 10^-12) > > Q2R : 0.09s CPU 0.09s WALL > > > This run was terminated on: 19:14: 5 13Aug2

[Pw_forum] installation prblem for v5.0.2

ou! Bests Fang -- ------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education <http://clpm.ecnu.edu.cn/> East China Normal University <ht

Re: [Pw_forum] phonon calculation not converge

>> &SYSTEM >>>>> ibrav = 8, >>>>> celldm(1) = 19.749526 >>>>> celldm(2) = 0.582432, >>>>> celldm(3) = 0.454693, >>>>> nat = 28, >>>>> ntyp = 4, >>>>> ecutwfc = 80.D0, >>>>>

[Pw_forum] The format of potential file in example Al100 workfunction

ke FFT grid and coordinates, but I'm not sure for each number shown above. I appreciate experienced users' giving a hand. Many thanks. Bests Fang -- -------- Yue-Wen FANG, PhD candidate Eas

Re: [Pw_forum] The format of potential file in example Al100 workfunction

1 L7: 3 0.00.02.8284271251 L8: 4 0.50.52.1213203441 Bests Fang 2016-03-15 18:42 GMT+08:00 Giovanni Cantele : > see PP/src/write_io_header.f90 > > Giovanni > > On 15 Mar 2016, at 09:05, Yue-Wen Fang wrote: &g

Re: [Pw_forum] The format of potential file in example Al100 workfunction

s symbol atm(nt)=Al with valence > zv(nt)=3 because the pseudo you use to represent that atom (Al) is built > using three electrons in the valence > > Giovanni > > > > On 22 Mar 2016, at 03:50, Yue-Wen Fang wrote: > > Dear Prof. Giovanni, > > Thanks for your

[Pw_forum] how to calculate xy-plane integrated conduction electron density for LAO/STO system?

-- Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan ___ Pw_forum mailin

[Pw_forum] MgO slab calculation: unexpected Fermi energy shift

Mg.pbe-nsp-bpaw.UPF O 15.999400 O.pbe-van_ak.UPF ATOMIC_POSITIONS crystal Mg 0.00 0.00 0.370955 Mg 0.50 0.50 0.50 Mg 0.00 0.00 0.629045 O 0.50 0.50 0.370955 O 0.00 0.00 0.50 O 0.50 0.50 0.629045 K_POINTS {Automatic} 11 11 2 0 0 0 CELL_PARAM

Re: [Pw_forum] MgO slab calculation: unexpected Fermi energy shift

*Department of Physics and Astronomy, University of Nebraska-Lincoln* > > *Lincoln, NE **68588-0299* > > *Email: dingfu.s...@gmail.com * > > 2016-04-22 4:43 GMT-05:00 Yue-Wen Fang : > >> Dear all, >> >> I calculated a MgO slab model with two* symmetrical* interface using

[Pw_forum] Phonon band structure: many freq.plot.$N files are produced by plotband.x for a material with spin-orbital coupling

? -- Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] ecutrho <= ecutwfc?!?

0 > > > It clearly shows that ecutrho = 4*ecutwfc. The job crashes when run on 128 > processors; however when run on 16 processors (just for testing), the > output does not crash (but terminates due to maximum allocated time being > reached). In the heading of the 16-processor job output, I observe that the > pseudopotential for Arsenic (As) is missing. I guess the problem might be > with this particular pseudopotential, but I cannot spot it within the UPF > file. The PAW pseudopotentials I use all come from pslibrary v. 1.0.0, and > are all generated using the same QE on Stampede. The headings of the > pseudopotentials are attached here (the whole files are too big). Please > let me know what you think the problem might be. Thank you very much! > > -- > Jingyang 'Mark' Wang > School of Applied and Engineering Physics > Cornell University > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error in routine read_namelists (5010):

5010): > reading namelist control > > > > > > Please may someone shed some light on to why this is the case, and if there > is anything wrong with my input. ? > > >

Re: [Pw_forum] Error in routine read_namelists (5010):

t he really need is "./scratch" but not "/scratch/". Hence, Korichi, please check both of these in your case. 2016-05-23 10:59 GMT+09:00 stefano de gironcoli : > outdir is fine > there isn't such a thing as tmp_dir tho. > stefano > > > > On 23/05/

[Pw_forum] How to reduce I/O in phonon calculation?

ever said in the mail-list that it only affected the first step in scf calculation several years ago. Bests Fang -- ------------ Yue-Wen FANG, PhD student East China Normal University <http://englis

Re: [Pw_forum] How to reduce I/O in phonon calculation?

educed. This is going > to be done sooner or later but it requires a significant effort. In any > event, the reduction of I/O will lead to an increase of RAM memory > requirements. > > Paolo > > On Wed, May 25, 2016 at 3:14 AM, Yue-Wen Fang > wrote: > >> Dear a

[Pw_forum] rhombohedral lattice wih R3c and R-3c: optimization

relax calculations. Is there any method which can be used to solve this problem? Many thanks Fang -- ---- Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/

Re: [Pw_forum] the format of output files

> Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------ Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] virtual crystal approximation

lore > India > PIN 560064 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > --

[Pw_forum] virtual.x running error in QE-5.4.0

MPI* Bests Fang -- ---- Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Cent

[Pw_forum] about Vanderbilt uspp

files? Could you give some comments? Thank you very much. Best wishes Yue-Wen Fang -- Visiting academic, New York University Shanghai <https://shanghai.nyu.edu/>, China Phone: +8

Re: [Pw_forum] Alternative to Xcrysden

ik < >>>>> matic.poberz...@gmail.com> wrote: >>>>> >>>>>> >>>>>> >>>>>> > But dont get any xcrysden window. >>>>>> >>>>>> I'm not sure it seems everything should be ok. Are you sure you >>>>>> started >>>>>> it from the xterminal? >>>>>> i.e. after typing startx a new terminal should appear, and xcrysden >>>>>> should work from there. >>>>>> >>>>>> >>>>>> Best Regards, >>>>>> >>>>>> Matic >>>>>> -- >>>>>> Matic Poberznik >>>>>> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia >>>>>> >>>>> >>>>> >>>> >>> >> > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Visiting academic, New York University Shanghai <https://shanghai.nyu.edu/>, China Phone: +86-18657193156 <186%205719%203156> Skype: Yue-Wen FANG Email: fyue...@gmail.com; yf1...@nyu.edu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Alternative to Xcrysden

Rajesh : > Dear Fang, > > Thank you for your response. Can you give some details how to access it on > my windows pc from cluster. > > On Sun, Jul 23, 2017 at 2:57 PM, Yue-Wen Fang > wrote: > >> Actually you don't need install Cygwin, its package is so larg

Re: [Pw_forum] about Vanderbilt uspp

Dr. S Kumar, Post doctoral fellow > Physical Sciences and Engineering Divison, > IBN Sina Building, KAUST, > Thuwal, KSA > *===========* > > On Sun, Jul 23, 2017 at 2:51 PM, Yue-Wen Fang > wrote: > >> Dear all, >> >> I downlo

[Pw_forum] the unit of N(Ef) in the output of lambda.x

you very much. Bests Yuewen -- Yue-Wen FANG, PhD Kyoto University, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman

Re: [Pw_forum] the unit of N(Ef) in the output of lambda.x

Dear all, After reading through the related source codes, I think I have got the solution. The unit of N(Ef) in electron phonon calculations is states/Ry. Thank you very much. Bests Yuewen 2018-01-28 19:56 GMT+09:00 Yue-Wen Fang : > Dear all, > > In the example03 of PHonon, the

Re: [Pw_forum] Phonon computation related problem

@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -------- Yue-Wen FANG, PhD Kyoto University, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [QE-users] supercell

is intended solely for the use of the individual or entity to >> > whom it is addressed and others authorized to receive it. If you >> > are not the intended recipient of this email, please inform the >> > sender immediately and delete it from yo

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