[Pw_forum] W full relativistic pseudopotential

Dear Zhe, Many thanks. It is very helpful. Best, Yingchun 2012/9/7 GAO Zhe : > Dear Yingchun: > Few days ago, Prof. Marzari provided the compiled "pslib" in this maillist. > Any one can download them at: > http://theossrv1.epfl.ch/index.php?n=Main.Links > For example, in rel-pbe, you can find W.re

[Pw_forum] W full relativistic pseudopotential

Dear All, I need W full relativistic pseudopotential to check the spin-orbital effect on band structure. However, I found that there is no such pseudopotential in QE pseudolist and pslibrary0.2.5. Would you please kindly help me to solve this problem? Thank you in advance. Best, -- Y. C. Cheng Dep

[Pw_forum] atomic projection in the band structure

!!!=== !!!The following is code to get projected band structure by Y. C. Cheng !!! They should be added into "SUBROUTINE projwave( filproj, lsym, lgww )" in projwfc.f90 file !!! !!!They should added in the first CHARACTER(LEN=80) :: myname CHARACTER(LEN=8) :: bandnum

[Pw_forum] Can xpectra.x calculate XAS for metal?

Dear Guido Fratesi, Thank you so much for the explaination. Now I understand how to calculate the xas for the metalic system. Best, Cheng 2012/6/27 Guido Fratesi : > Dear Cheng, > > xspectra can handle metal systems: see for example PHYSICAL REVIEW B 80, > 075102 (2009) fig.3. > > The Fermi level

[Pw_forum] where is qe-gipaw?

Thanks for the information. The link provied seems unavailable. Best, Cheng 2012/6/26 Huiqun Zhou : > Hi, > > It'll download the qe-gipaw-5.0.tar.gz?from > http://ge-forge.org/frs/download.php/198/ge-gipaw-5.0.tar.gz > automatically when run > ? make gipaw > > If your frontend has no direct intern

[Pw_forum] Can xpectra.x calculate XAS for metal?

Dear all, I have installed QE5.0 with xpectra installed. I just tested the diamond example and it runs through. In this example, the diamond is treated as insulator.(Of course!) In the second step, xspectra.x can get the Fermi level of 0.94038144 Ry (12.8 eV). If I set the system as metal with occu

[Pw_forum] where is qe-gipaw?

Dear Davide, Thank you for quick reply. Best, cheng 2012/6/26 Davide Ceresoli > > Dear Y.C. Cheng, > ? ? I've introduced a bug in qe-gipaw 5.0 with ultrasoft > pseudos and I have removed the archive from qe-forge. It will > be reuploaded asap. > > Davide > > > On 06/26/2012 09:27 AM, ??? wrote: >

[Pw_forum] where is qe-gipaw?

Dear all, I tried to compile the gipaw for qe4.3.2 and 5.0. When I try to make gipaw, both two QE version can not download gipaw from qeforge. I checked the QEforge and find that the latest gipaw is for 4.3.1. How to compile gipaw for 4.3.2 or 5.0? Thank you in advance. Best, -- Y. C. Cheng Depart

[Pw_forum] GUI

pwgui 2012/3/8 Sohail Ahmad > Dear PW User > > Is there any option of GUI in QE as it is available in WIEN2K/Gaussian > > Sohail > King Khalid University > Saudi Arabia > > > > ___ >

[Pw_forum] BEC from DFPT

If the system is insulator, WHY it must be treated as metallic? Would you please tell us the REASON? I think you can try occupations='fixed' to get the Born effective charge for your system. 2012/1/31 ?? > Dear all, > I am trying to calculate Born effective charges from DFTP for the

[Pw_forum] QE Blue Gene/P Scalapack

Dear PWscf users, We are having problems to run Quantum espresso 4.3.2 compiled with scalapack on Blue Gene/P system. It seems the code is not feeding a positive definite matrix to scalapack funtion. The makefile is as attached. The version compiled without scalapack is working fine though, using

[Pw_forum] K-point in phonon calculation

? 2011?8?21? ??4:36?Lo_wan_2005XW ??? > Dear developer and users: > > Exactly follow the userguide, I am trying to calculate the phonon. > > Firstly I make a self-consistent calculation with > > K_POINTS automatic > 8 8 8 0 0 0 > > After the calculation convergent, I start the ph.x calculatio

[Pw_forum] raman intensity for few layer graphene

Have you ever seen any paper calculating Raman Intensity of graphene by using PWscf? If NO, I think the answer for your question is "NO". 2011/6/20 xu yuehua > hi everyone: > Recenlt, i want to calculate the raman intensity fo Few layer > graphene.(there are many experimental data). > As everyo

[Pw_forum] Problems about vibration mode and minimization

? 2011?6?3? ??11:58?yhho ??? > Dear all, > > The vibration mode I got by QE has?6?figures > which are looks like?rotation?mode in the first 3 figures.(the force > directions are the same) > Is that really rotation mode? > > Besides, when I do minimization calaulation?by QE. > It took very long tim

[Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

Dear Prof. Eyvaz, Thank you for your quick reply. >>In addition, I guess ?" 0.318816E-08 ?0.318816E-08 ?0.318816E-08" > >>are the elctron-phonon coupling matrix elements. > > No, they are frequencies in Ry. > I am not sure about they are frequencies. I checked the output file "'elph. 0.50.-0.5

[Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

Dear PWscf users, In example07 in QE4.2.1, one can calculate electron phonon coupling in Al. I have a question about the elctron-phonon coupling matrix element unit in the ph.x output file. For example, there are some lines in the file "elph. 0.00. 0.00. 0.00" as following: ===

[Pw_forum] bug report

Dear PWscf users, Today I found a bug in matdyn.x code. The bug appears when one calculate the Gamma lines in electron-phonon calculation. The following is the input file for matdyn.x code. phdisp.in &input asr='simple', amass(1)=12.0107, flfrc='phband.fc', flfrq='phband.freq', la2F=.true

[Pw_forum] about electron phonon coupling

Dear PWscf users, I am using QE4.1 to study the el-ph coupling in graphene and meet some problems. The calculation procedure as below: 1,Following the instruction of example07?I first calculated the variation in the potential fields.(96X96X1 k points sampling) scf.dense.in 2,And then I make a

[Pw_forum] workfunction and efield

> Efermi - average potential far from the surgace > the average potential far from the surface does not approach a constant in > the presence of an electric field, so you have to understand exactly what > the experimentalists measure, > when you are done, I would be pleased to learn that ... > In t

[Pw_forum] workfunction and efield

Thank you for your reply. Recently I have read a paper published in Nano letters titled "Tuning the Graphene work function by electric field effect"( http://pubs.acs.org/doi/pdf/10.1021/nl901572a). The main conclusion is that the work function of graphene can be adjusted as the gate voltage tunes

[Pw_forum] workfunction and efield

Dear pwscf users, The PWscf can calculate the workfunction in slab model and the electronic structure under external efield. I am concerning that whether it it correct to calculate the workfunction of a certain materials under external efield? Thank you in advance. -- Y. C. Cheng Depart

[Pw_forum] calculation of 'local' moments in a scf calculation

You can search of the forum using the key words "local moment". This has been discussed in detail before. Hope it helps. 2009/9/13 sreekar guddeti > Dear QE users, > i performed a scf caculation under LSDA of a supercell containing 32 atoms. > One cationic site of GaAs host matrix is replaced b

[Pw_forum] Fortran runtime error: ALLOCATE:

Why do you ask your question again and again? 2009/9/13 Ihsan Erikat > > > > Hi > when I put job for 2x2 surface the cluster work very well but when I put > the job for 4x2 surface it give me this error > Fortran runtime error: ALLOCATE: Out of memory. on the shell > > and this is the error in

[Pw_forum] Fortran runtime error

Out of memory. on the shell ? Please check the memory in your cluster. 2009/9/13 Ihsan Erikat > Hi > when I put job for 2x2 surface the cluster work very well but when I put > the job for 4x2 surface it give me this error > Fortran runtime error: ALLOCATE: Out of memory. on the shell > > and t

[Pw_forum] is there PAW PP for cabon

You can use c.in in the /atomic_doc/paw_library/input/ directory. The ld1.x code can generate the PAW pp. 2009/9/8 xu yuehua > hello: > > i am now doing pp test for Carbon nanotube, i am wondering is there PAW pp > for cabon atoms. > > > thank you very much! > > > cheers. > > -- > Yuehua Xu >

[Pw_forum] Symmetry of the band states

I think bands.x is what you needs. You can find it in the QE package. 2009/9/3 Dr Silvia Bakalova > Hi, > I have obtained the band structure, PDOS and dielectric function of B12As2 > with QE (pw.x/projwfc.x/epsilon.x). > I need some advice in how to determine the symmetry of the band states > (c

[Pw_forum] Relaxation doesn't converge

In my opinion, the stricter the criterion, the more ecut and more K points sampling. 2009/9/2 Huiqun Zhou > Pablo, > > Usually, setting conv_thr = 1d-8 is sufficient, please make sure if you > need such strict convergence criterion. > > > Huiqun Zhou > @Earth Sciences, Nanjing University, China

[Pw_forum] Temperature of Raman spectra

As far as I know, there is no parameter to control temperature in Raman spectra calculation in PH package. However, the temperature effect in Raman spectra sometimes relates to the phonon lifetime. There are some papers (PRL_99_176802 and PRL_75_1819) refering to the temperature effect in Raman a

[Pw_forum] Relaxation doesn't converge

You can try larger ecutwfc=80. 2009/9/1 Pablo Aguado > Dear all, > > I'm doing some tests on the structural optimization with pw. I'm > currently testing with the tetragonal structure of PbTiO3, using the > following input: > > &control >calculation = 'vc-relax' >restart_mode = 'restart

[Pw_forum] What is the difference between total and absolute magnetization?

Dear PWscf users, The example08 shows how to calculate the magnetic material. In the output file "ni.scf.out", I find that there are two different magnetization "total magnetization" and "absolute magnetization". What is the difference between them? Thank you in advance. -- Y. C. Cheng

[Pw_forum] does cell_dofree work?

As far as I know, cell-dofree does not work. 2009/8/24 Pablo Aguado > Dear all, > > I'm playing around with the cell_dofree variable and I don't manage to > make it work. Currently I'm trying to relax only the c lattice vector > of a tetragonal cell together with the atomic coordinates, so I use

[Pw_forum] LDA+U for noncollinear

Dear pwscf users, LDA+U method can work with spin polarized case as example 25. However, it seems that LDA+U can not work with noncollinear calculation. A previous link mentioned this problem http://www.democritos.it/pipermail/pw_forum/2005-May/002552.html. Has this problem been solved in

[Pw_forum] run_example

You should compile pw.x first. 2009/7/19 kada galami > dear users > > when i try to run_examples i found this > > physolde at linux-0jjw:~/espresso-4.0.5/examples/example06> ./run_example > > /home/physolde/espresso-4.0.5/examples/example06 : starting > > This example shows how to calculate in

[Pw_forum] relativistic pseudopotential for Zn

Dear pwscf users, I am using pwscf to study the semiconductor ZnS with the spin-orbital interaction. In the directory /atomic_doc/pseudo_library/LDA/REL, there is no relativistic pseudopotential for Zn. I am failed to generate such PP for Zn. Does anybody have the pseudopotential for Zn? T

[Pw_forum] the sum of the born effective charge in phonon calculation

Dear Prof. Eyvaz lsaev, Thank you for your suggestion. I have another problem concerning this question. The keyword "conv_thr" is the convergence threshold for scf, and the "th2_ph" is the threshold for selfconsistency in phonon calculation. What is the difference between the two keyword

[Pw_forum] the sum of the born effective charge in phonon calculation

Dear pwscf users, I calculated the phonon of ZnS at Gamma point. I checked the output file, and found that the sum of the born effective charge is not zero. Effective charges E-U in cartesian axis atom 1 ( -2.01782

[Pw_forum] The stability of monolayer compound

Dear all, Recently, the mono layered structure "graphene" is studied extensively. In graphite the link between layers is by "Van Der Waals Force" which is weaker than the ionic or covalent bond. So using scraping method, people can get graphene. However, for other compounds( AlN, BC2N,

[Pw_forum] Can PWscf calculate "Transition dipole moment"?

Thank you for your quick reply! 2009/4/27 lan haiping > I think you can have a look at $QE/Doc/eps_man.pdf. > As far as i know, QE can handle dielectric properties of semiconductors > such as absorption spectrum in KS-RPA framework. > > Regards, > Hai-Ping > > On Mon, Apr 27, 2009 at 8:42 PM, ??

[Pw_forum] Can PWscf calculate "Transition dipole moment"?

Dear PWscf users, For a semiconductor, the transition dipole moment is useful for determining if transitions are allowed between valence bands and conduction bands. I have searched forum, and got no information concerning about transition dipole moment. Can PWscf calculate "Transition dipole

[Pw_forum] Phonon calculation

A well know disadvantage of DFT is underestimate the bandgap of semiconductor. To get the exact bandgap, a much more expensive calculation should be done, for example GW calculation. I don't know whether TIAs is semimetal in experiments. If the TIAs is the exactly semimetal in experiments, Prof.

[Pw_forum] Phonon calculation

I think you can consider this compound as semiconductor. As far as I know, a semi-metal can be considered as an indirect semiconductor with a minus bandgap. 2009/4/23 mazouz moulay > Dear all, > > I perfomed a calculation on TlAs, the electronic band shows a > semi-metallic behavior, and I w

[Pw_forum] bulk modulus unit

Maybe 14722 GPa/(Ry/au.^3). You can translate Ry and au to J and meter yourself. 2009/4/11 Mansoureh Pashangpour > Dear all > I"m calculating bulk modulus for a system with PWscf. As you know Etot unit > is Ry and V unit is a,u.^3. > how can I find (K0 and K'0) bulk modulus in Gpa unit. > Thanks

[Pw_forum] the missing symmetry of bands

Thank you for your kindly help! It is indeed the problem about sufficiency of digital number for pw.x to find the symmetries. After changing the atom position to satisfy the fractional translation of (0,0,0.5) , pw.x can find all the operation. 2009/4/9 Gabriele Sclauzero > Actually the soluti

[Pw_forum] the missing symmetry of bands

Actually the symmetry of 4H-AlN is C_6v, but the pw.x can not find all the 12 operations. So I followed the user's guide Page 60, I changed PW/eqvect.f90. The value of accep is changed to be 10^-3. The changed pw.x can find all 12 operations. This change is the reason why you got C_3v symmetry.

[Pw_forum] optimize monoclinic cell

Thank you for your reply. Do you mean that I can neglect this numerical error? 2009/4/8 Axel Kohlmeyer > On Wed, 2009-04-08 at 19:01 +0800, ??? wrote: > > Dear Pwscf users, > > I did a variable cell calculations for a base centered > > monoclinic crystal. The cell displayed in xcrysden

[Pw_forum] the missing symmetry of bands

Thank you for your advices. In my provided input file, the cell parameters and atomic positions are from a variable optimization using Non-Relativistic PP. But in the following scf run I changed to use Relativistic Pseudopotential containing additional information for spin-orbit calculations. Bec

[Pw_forum] the missing symmetry of bands

Dear PWscf users, In my recent calculation of 4H-AlN (ABCB stacking sequence), the band symmetry seems to be missed in bands.x calculation. The output of bands.x is as following: ** xk=( 0.0,

[Pw_forum] optimize monoclinic cell

Dear Pwscf users, I did a variable cell calculations for a base centered monoclinic crystal. The cell displayed in xcrysden is correct, and PWscf can find the symmetry. However, in the optimizing process, the cell parameter changed unexpectedly, which may be wrong. In the user's guide of

[Pw_forum] The symmetry of bands

Thank you for your help concerning plotband.x and bands.x. 2009/4/3 Gabriele Sclauzero > > > > > My questions are: > > 1. Why the calculated top of valence bands (15th, and 16th ) do not > > split as reported work (Appl. Phys. Lett.83,5163)? > > 2. In the spin.dat.rap file, what does the symbol

[Pw_forum] The symmetry of bands

Dear dalcorso, Thank you for your detailed reply. The initial output I posted is not consistent with your output because I changed the "starting_magnetization=0.00," to 0.01. Though the energy is the same, the symmetry is different. I recalculate it with "starting_magnetization=0.00," and th

[Pw_forum] Infared and Raman cross section

dynmat ! Input data (namelist "input") ! ! fildyn character input file containing the dynamical matrix !(default: fildyn='matdyn') ! q(3) realcalculate LO modes (add nonanalytic terms) along !the direction q (default: q=(0,0,0) ) ! amass(

[Pw_forum] The symmetry of bands

Dear pwscf users, I calculated band structure of AlN considering spin-orbital interaction. Some published reports showed that considering spin-orbital interaction the top of valence band is split into the Gamma7, Gamma9 and Gamma7 states by crystal field and spin-orbital coupling (Appl. P

[Pw_forum] Nitrogen PP for spin-orbital interaction calculation

Thank you for your advice, and the N PP works fine. 2009/4/1 Dal Corso Andrea > On Wed, 2009-04-01 at 14:34 +0800, ??? wrote: > > Dear QE users, > > Recently, I try to study AlN with spin-orbital interaction. > > However,there is no N pseudopotential for relativistic calculation in > >

[Pw_forum] Nitrogen PP for spin-orbital interaction calculation

Dear QE users, Recently, I try to study AlN with spin-orbital interaction. However,there is no N pseudopotential for relativistic calculation in pwscf website. Can anybody provide me such N pseudopotential or give me some advices to get it? Thank you in advance! -- Y. C. Cheng Depar

[Pw_forum] symmetry changed in vc-relaxation

Dear pwscf users: I performed vc-relaxation of SnO2 which has ibrav=6 sysmmetry(a=b!=c,cosab=cosbc=cosac=0). After the relaxation,the symmtry changed(a=b!=c,cosab!=0,cosbc=cosac=0). Is this the code bug? -- Y. C. Cheng Department of Phyics Nanjing University Nanjing 210093 P. R. China Tel:

[Pw_forum] disagreement of *.in and *.out file in VCSexample

Dear Y. L. Xie, I know celldm(2)=b/a,celldm(3)=c/a. My question is why celldm(5) and celldm(6) are equal to 0.495175 in the input file, but equal to 0 in the out file. 2008/5/26, Y.L. Xie : > > ? 2008-05-26?? 11:04 +0800? > =?GB2312?B?IrPM0620uiIgPHljY2hlbmcubmp1QGdtYWlsLmNvbT4=?=??? >

[Pw_forum] disagreement of *.in and *.out file in VCSexample

Dear pwscf users: I checked VCSexample in V4.0, and found a disagreement in the *.in and *.out. For example: In the As.vcs00.in file,the system is defined as follows: + ibrav = 0 , + A = 3.70971016 , + B = 3.70971016 , +

[Pw_forum] Raman Intensity

Thank you! 2008/4/18, Paolo Giannozzi : > > ??? wrote: > > > Because I am not familiar with the fortran language, I am shame that it > > will take me some time to understand the dynmat.f90. > > Raman scattering is much more difficult to understand than fortran > > -- > Paolo Giannozzi, Democritos

[Pw_forum] Raman Intensity

Thank you for your reply! Because I am not familiar with the fortran language, I am shame that it will take me some time to understand the dynmat.f90. note that dynmat.f90 assumes a specific scattering geometry. > You need to modify dynmat.f90 if you want the results for a > different scattering

[Pw_forum] Raman Intensity

Thank you for your reply! 2008/4/18, Paolo Giannozzi : > > ??? wrote: > > > My questions: what does A^2 mean? > > Angstrom square > > > what does pol. * mean? > > polarization: x, y, z > -- > Paolo Giannozzi, Democritos and University of Udine, Italy >

[Pw_forum] Raman Intensity

Thank you for your reply! I use the dynmat.x to calculate alas.dynG, and have some questions about the results. *** # mode [cm-1] [THz] IR Raman depol 1 0.000.

[Pw_forum] Raman Intensity

Dear pwscf users: I am trying to use the v3.2.3 to study Raman properties. In the "INPUT_PH", it mentions literature "M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003)". In this paper, Lazzeri computed the raman intensities form the second order derivative of the electronic density ma

[Pw_forum] Thanks

Dear Stefano Baroni: Thank you for your suggestion. Best regards. -- Y. C. Cheng Department of Phyics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://ww

[Pw_forum] (no subject)

Dear PWscf users: I am trying to test the IR and Raman properties of silicon. I followed the instruction of the user's manual(scf, phonon at gamma, dynmat.x) and got diagonalizing the dynamical matrix. I am shame that I can't understand the dynamical matrix. The matrix is list as follows: =

[Pw_forum] The results of DOS calculation!

Dear pwscf users: I have a problem when I analyze the results of DOS calculation. The first line of the result of *.dos always is "# E (eV) dos(E) Int dos(E)" or "# E (eV) dosup(E) dosdw(E) Int dos(E)". What does "Int dos(E)" stand for? Regards? -- Y. C. Cheng Department of

[Pw_forum] (no subject)

Thank you for your suggestions. When I specify the full path of pw.x, the MPI with pw.x can run successfully. Can you give more suggestions to avoid input full path of pw.x to run mpi&pw.x? sincerely yours Cheng YC 2008/3/24, Axel Kohlmeyer : > > On Mon, 24 Mar 2008, wrote: > > YC> Dear all:

[Pw_forum] (no subject)

Dear all: I've successfully compiled parallel version pwscf 3.2.3 &4.0 on my system (suse10 for IA64). The included tests are passed. But I can't run pw.x with mpi. To clearly show my problem, I describe it as follows: first, I test the mpi to check whether it can work. It works! second, I

[Pw_forum] the output of pwcond.x

Dear pwscf users: I test the example 12 which shows how to use pw.x and pwcond.x in version 3.2.3. Can anybody tell me which paper does the pwcond.x refer to. Moreover, I find that the format of output files is difficult to read. Is there any tools to change the format of the output files to

[Pw_forum] Fwd: compiling failer

-- Forwarded message -- From: ??? Date: 2008-3-19 16:32 Subject: Re: [Pw_forum] compiling failer To: Axel Kohlmeyer Dear Alex: I imput the command: make all &>mk.out as your suggestion. The compiling process takes about four hours. There must be some errors. So I stop the c

[Pw_forum] compiling failer

Dear pwscfer users: The system I used is suse 10 sp1 for IA64, and the fortran compiler is ifort (IFORT) 9.1 20060323. The step of configuer of the system is successful. The content of the make.sys is as follows: ===