Re: [Pw_forum] (no subject)

Because the planar average is defined as the planar integral divided by the in-plane unit cell area, maybe you are getting the total charge divided by this area. Try to multiply your result by this area (maybe in a.u.^2) and see what happens Giovanni > On 4 Jul 2017, at 11:08, VineetKumar Pan

[Pw_forum] (no subject)

I am trying to calculate charge density(rho) as a function of z axis. what I did by using pp.x and then average.x. but when I am integrating rho(z) with respect to z. I am not getting the total charge, that I have in my system. can anybody help me to get out of it? actually, my system is PbI2. an

Re: [Pw_forum] (no subject)

You can make a set of fixed-cell calculations. What you cannot do is a variable-cell calculation. It is not just a problem of PP files: one has to derive, or to find in the literature, the expression forstress with meta-GGA, then to implement them in the code. It takes time and effort. PG On Thu,

Re: [Pw_forum] (no subject)

Dear Paolo: Thank you very much for helping. So there is no way I can do the lattice constance optimization right now with metaGGA functionals in QE, unless somebody can re-design the pp files. Is my understanding correct? Best regards, Hong Tang __ Th

Re: [Pw_forum] (no subject) (actually TOTAL ENERGY OF Na ATOM)

would be kind (this is my opinion, of course!) to wait for someone that, after reading the message, finds some time to spent to provide an answer. Posting multiple messages, usually delays the answer!!! Moreover, I think it is quite inefficient to post messages with no subject, since this does

[Pw_forum] (no subject)

Hello Everyone I have calculated the ground state energy of Sodium Atom. The final result is -92.3063689424Ry. I have use below input file. Is it correct? &control calculation='relax', verbosity='high' prefix='sodiumrelax' outdir='/home/quantumespresso/Downloads/graphene/adsorpti

[Pw_forum] (no subject)

Hello Everyone I have calculated the ground state energy of Sodium Atom. The final result is -92.3063689424Ry. I have use below input file. Is it correct? &control calculation='relax', verbosity='high' prefix='sodiumrelax' outdir='/home/quantumespresso/Downloads/graphene/adsorpti

Re: [Pw_forum] (no subject)

what do you want to chose as reference energy ? Na atom or Na bulk ? if Na atom, pay attention to the spin state stefano On 14/06/2017 17:50, nipesh dulal wrote: > Hello Everyone, > > For the calculation of adsorption energy of sodium atom in graphene, i am > using the ground state energy of sod

[Pw_forum] (no subject)

Hello Everyone, For the calculation of adsorption energy of sodium atom in graphene, i am using the ground state energy of sodium -95.88087129Ry. Is it correct one? And i have calculated this value removing all cabon atoms in Na adsorbed graphene iput file. With regards NIpesh Dulal Kathmandu,

[Pw_forum] (no subject)

Dear all, I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF v6.1. I can succeed with 64 K points along the periodic direction. But when I increase the K points to 96, the job failed with an error as below, 'forrtl: severe (174): SIGSEGV, segmentation fault occurred Image

Re: [Pw_forum] (no subject)

Thanks در تاریخ 22 مهٔ 2017 19:58، "shivam kansara" نوشت: Dear Nasim Ha Pl refer http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html On Mon, May 22, 2017 at 7:47 PM, Nasim Ha wrote: > Dear all, > I want to calculate charge density of lowest unoccupied (LUMO). At > first, I run pw.

Re: [Pw_forum] (no subject)

Dear Jazi Sending the question to the forum without appropriate title is really a great recipe of how NOT to get a reply (you were very lucky that my student observed your message). There are two different issues, i.e., an orbital eigenvalue (energy) and its associated charge density |\psi(r)|^2.

Re: [Pw_forum] (no subject)

Dear Nasim Ha Pl refer http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html On Mon, May 22, 2017 at 7:47 PM, Nasim Ha wrote: > Dear all, > I want to calculate charge density of lowest unoccupied (LUMO). At > first, I run pw.x and then run pp.x,but when I want to see plot of > charge d

[Pw_forum] (no subject)

Dear all, I want to calculate charge density of lowest unoccupied (LUMO). At first, I run pw.x and then run pp.x,but when I want to see plot of charge density in xcrycden, it was got an error that it is out of range. I use plot_num=10 in inputfile for pp.x. please help me. lowest unoccupied level

Re: [Pw_forum] (no subject)

On mardi 4 avril 2017 12:06:13 CEST VineetKumar Pandey wrote: > vineetkumar.pan...@students.iiserpune.ac.in> wrote: > > dear users , I am using third order software to generate 3rd order force > > constant . where I am getting an error "ValueError: operands could not be > > broadcast together with

Re: [Pw_forum] (no subject)

sorry i forgot to give my files . they are here On Tue, Apr 4, 2017 at 3:29 PM, VineetKumar Pandey < vineetkumar.pan...@students.iiserpune.ac.in> wrote: > dear users , I am using third order software to generate 3rd order force > constant . where I am getting an error "ValueError: operands could

[Pw_forum] (no subject)

dear users , I am using third order software to generate 3rd order force constant . where I am getting an error "ValueError: operands could not be broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help me to get out of it . my system is CdI2 . and my supercell is 3X3X1 . and i am

[Pw_forum] (no subject)

Dear Sir/Madam We have recently installed QE-5.4 in the directory. we run a job for pw.x using following command: == mpirun -np $NPROCS ${ESPRESSO_ROOT}/bin/pw.x zno_relax.txt =

[Pw_forum] (no subject)

Hello everybody I am getting wrong charge error as given below, in my output file: * WARNING: integrated charge= 6.02151254, expected= 6. %% Error in routine electrons (1): charge is wrong %%%

[Pw_forum] (no subject)

Sent from Outlook ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

Dear All, During pdos calculation, the kohn-sham orbital is projected on-to the atomic orbital and the square of the overlap co-efficient give us the lowdin charge. Can I get these co-efficients with proper phase factor from pdos calculation? Or is there any way to calculate these co-efficients wi

[Pw_forum] (no subject)

sotos_...@hotmail.com ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

Dear all, how the smearing function implemented within DFT to take care of charge imbalance. Similar type of problem is happening for my model Hamiltonian calculation, I want to implement the same trick, can anybody please help me on this regard. I am really looking for full idea about the concept

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

lse(prefix="my_prefix") > > Details aside, does that seem reasonable? > > Allen Majewski > -- > Department of Physics > University of Florida, NPB B164 > majew...@phys.ufl.edu > > On Nov 5, 2016, at 07:01, "pw_forum-requ...@pwscf.org&q

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

m-requ...@pwscf.org>" mailto:pw_forum-requ...@pwscf.org>> wrote: Re: Saving wfcs at intermediate MD steps (was: nosubject) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

I think that the option "pw2casino" allows to save wavefunctions at each step, in the format suitable for QMC code "casino". One might follow that example. Paolo On Sat, Nov 5, 2016 at 9:11 AM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > Hello, > It is not already implemented, it

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

Hello, It is not already implemented, it would take some coding and testing. It would also produce a huge amount of data. Keep in mind that pw.x does Born Oppenheimer MD, hence if you are only interested in the wavefunctions of some intermediate steps, you can compute those atomic configurations i

[Pw_forum] (no subject)

Hello all, Is there a way to save the wavefunctions that result from the scf cycle at each MD step? (BO md via pw.x) What I mean is, to have the ability to run other executables e.g. pp.x, gipaw.x, etc. using the electronic structure that was computed at EACH md step, thus being able to calcula

Re: [Pw_forum] (no subject)

On Thu, Oct 6, 2016 at 2:08 PM, stefano de gironcoli wrote: > don't really know anymore... Quantum ESPRESSO 6.0 has been just released. MS-MPI only supports MS Visual C++, which has no fortran support. axel > stefano > > > On 06/10/2016 20:01, Kanak Datta wrote: > > Dear researchers > > Can Qua

Re: [Pw_forum] (no subject)

don't really know anymore... Quantum ESPRESSO 6.0 has been just released. stefano On 06/10/2016 20:01, Kanak Datta wrote: Dear researchers Can Quantum Espresso 3.0 can be run with mpi distribution provided by microsoft i.e. MSMPI? In that case, will the command be the same? Best Kanak -- Ka

[Pw_forum] (no subject)

Dear researchers Can Quantum Espresso 3.0 can be run with mpi distribution provided by microsoft i.e. MSMPI? In that case, will the command be the same? Best Kanak -- Kanak Datta Lecturer Department of Electrical and Electronic Engineering Bangladesh University of Engineering and Technology Dha

Re: [Pw_forum] (no subject)

Dear Lorenzo, I can download the code now. Thank you very much, Trinh On 7/27/16, 11:04 AM, "pw_forum-boun...@pwscf.org on behalf of Lorenzo Paulatto" wrote: >On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote: >> Dear Dr. Paulatto, >> >> Thank you very much for the information.

Re: [Pw_forum] (no subject)

On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote: > Dear Dr. Paulatto, > > Thank you very much for the information. > > I am interested in using this code and would like to download it. However, > it asked for logging in. Does it require to register for an account to > download th

Re: [Pw_forum] (no subject)

lto:pw_forum@pwscf.org>> Date: Monday, July 25, 2016 at 12:25 PM To: PWSCF Forum mailto:pw_forum@pwscf.org>> Subject: [Pw_forum] (no subject) Dear Quantum-ESPRESSO users, I'm very proud to announce the first public release of a new code in the Quantum-ESPRESSO family. The D

[Pw_forum] (no subject)

Dear Quantum-ESPRESSO users, I'm very proud to announce the first public release of a new code in the Quantum-ESPRESSO family. The *D3Q* code can compute the third derivative of the total energy with respect to three generic phonons. The code is much more efficient than any finite differences code

Re: [Pw_forum] (no subject)

On Monday, July 18, 2016 3:15:48 PM CEST hamed asadi wrote: > /home/hamed/Desktop/project28/out/pwscf.save/K1 If you issue in a terminal the command mkdir -p /home/hamed/Desktop/project28/out/pwscf.save/K1 what happens? kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universi

[Pw_forum] (no subject)

Greetings to all ; i run my bands as ban.in input file to plot band structure but i faced following error every time: c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not

[Pw_forum] (no subject)

Hello Curt, Amazon offers cloud HPC services which I think you can sign up for and install Quantum Espresso on it for your work. Otherwise, another option would that you collaborate with a scientist who has resources or can get access to computational resources and also understands the scienc

Re: [Pw_forum] (no subject)

Intel compiler v.13 should work for the latest version of QE as well. It's not that the latest version of QE needs the latest version of the compiler. Your problem might also be related to MPI. Try first of all to run on one processor, with EXACTLY the same job that crashes on 128 processors. Does

[Pw_forum] (no subject)

Dear Lorenzo, Paolo and others, Thank you all for your very helpful suggestions! I have tried adding .d0 after the values for ecutwfc and ecutrho, but the same error persists. The compilers for QE 5.4.0 on Stampede are ifort and icc 15.0.2. I compiled QE 5.1.2 using the same compilers, but the sam

[Pw_forum] (no subject)

Dear users why the Transmission in ZGNR is proportional to number of layers of unit cells,is there any physical meaning here. Please respond reagrds Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Birla Institute of Techno

[Pw_forum] (no subject)

Hi There, I have been trying to run a neb.x calculation with methanol bond breaking i the zeolite micropore ( the system is composed of 120m atoms). I keep getting the error below %% task # 0 from rdiagh

[Pw_forum] (no subject)

Dear all, I am trying to calculate the phonon frequency of wurtzite AlN in gamma point?? i try to use the input files as PHonon/examples/example01/ in Quantum Espresso. The symmetry of wurtzite AlN is C6v, but in the output of my calculation, the symmetry is C3v so that the phonon frequency ge

Re: [Pw_forum] (no subject)

there are online crystallographic resources to get coordinates of k-points (take care of units!), for example: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=18 QE is also able (as far as I remember not for all lattices, but the Bi2Se3 trigonal lattice is included!) to recognise

[Pw_forum] (no subject)

Hello quantum espresso userSomebody should help me on how to gets kpoints for band structure of Bi2Se3.Abdullahi Lawal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

Hello all,I'm studing The LiF(001) fcc structure.how to choose the lattice parameter?? is it the same of the bulk Best regards.    Ilahi Asma , Phd.student, UR "Physical Properties of Heterostructures ",  PhysicsDepartment,Faculty of

[Pw_forum] (no subject)

Please can you be more clear because I don't understand your explanation.Think you ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

Hello, Yes, peak one up in the table at https://en.wikipedia.org/wiki/Hexagonal_crystal_system and go to http://www.cryst.ehu.es to get symmetry operations. Pascal Le 6 janv. 2016 à 07:42, Nasrin zekavat falak a écrit : > > > Hi dear > pleaz ,Full symmetry of the hexagonal structure to se

Re: [Pw_forum] (no subject)

Hi dear pleaz ,Full symmetry of the hexagonal structure to send me. Thank you. > > > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

Hello all,I'm studing The LiF(001) fcc structure. I try to stabilize my system but my problem is always when I run a job to calculate the K-point {(441),(661),(881)} convergence, this  calcul does  not converge.In the scf output, I always found this sentence "convergence NOT achived after 100 i

Re: [Pw_forum] (no subject)

On Thursday, December 17, 2015 09:25:26 AM gyanu khatri wrote: > what is "error in routine adiaghg(707): problem calculating cholesky"? How > it can be resolved? It arises after 7 cycles of relax calculation. Dear Gyanu, it is difficult to say without further details. kind regards -- Dr. Lorenz

[Pw_forum] (no subject)

what is "error in routine adiaghg(707): problem calculating cholesky"? How it can be resolved? It arises after 7 cycles of relax calculation. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

> On 01 Dec 2015, at 09:02, Tariq Sami wrote: > > Dear all, > I have a (very basic) question regarding band structure calculations. > One requires Fermi energy for band structure calculations but the are two > different Fermi energies in the > scf and nscf outputs. Can anyone please tell

Re: [Pw_forum] (no subject)

On Tuesday, December 01, 2015 08:02:12 AM Tariq Sami wrote: > Dear all, I have a (very basic) question regarding band structure > calculations. One requires Fermi energy for band structure calculations but > the are two different Fermi energies in thescf and nscf outputs. Can anyone > please te

Re: [Pw_forum] (no subject)

For some non-cubic structure, even I increase the density of K points, the Nscf still gives different fermi energy level. but if I didn't use occupations = 'Tetrahedra' for NSCF, it can produce the same Fermi energy level. I suggest you try to change the occupations in nscf input file. On 1

[Pw_forum] (no subject)

Dear all, I have a (very basic) question regarding band structure calculations. One requires Fermi energy for band structure calculations but the are two different Fermi energies in thescf and nscf outputs. Can anyone please tell which one should i use and what's the basic difference?Thanks

[Pw_forum] (no subject)

Dear Giovanni,I appreciated your corrections you made for me on what i send.Sir, i have used visualization software with xcrysden at 2x2x2 but i changed the pseudopotential of Mg but it gave me error as shown below  %%   

[Pw_forum] (no subject)

Dear All, I tried to build a supercell with VESTA for MgB2 and I was have this error. %%     task #        0     from cdiaghg : error #      129     diagonalization (ZHEGV*) failed

[Pw_forum] (no subject)

Dear Colleagues! If you, by chance, happen to know a person who is interested in the post-docroal position with the emphasis on developing electronic structure codes, this may be a good opportunity for him/her: https://pub.refline.ch/845721/4086/++publications++/1/index.html Group of Prof. Thoma

Re: [Pw_forum] (no subject)

PS Sorry, I forgot: Based on your input "outdir='/root/Desktop/out/ceo2'" I am afraid that you are running Quantum ESPRESSO with the account 'root'... This should never be done! One should only use the maintenance account for maintenance, not for running codes. -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=

Re: [Pw_forum] (no subject)

Dear Mahya Zare, 1) Please read the instructions on how to post to this forum, in particular the part on affiliation; next, an approriate title; furthermore, please do not repost the same email several times a day: Patience :) 2) Please learn how to extract single layers from the bulk str

[Pw_forum] (no subject)

relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare wrote: > Dear Users > Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters > a=5.411A, C=15.0A, space group fm3m (225) > and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not > looks ok. Please help me for ma

[Pw_forum] (no subject)

Dear Users Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=5.411A, C=15.0A, space group fm3m (225) and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not looks ok. Please help me for makes pwscf ___ Pw_for

Re: [Pw_forum] (no subject)

> Hi > > I trying to run the following command > > mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out > > but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and > accessible in "pseudo" folder, but still have the same error. Some times during the dwnload ext

Re: [Pw_forum] (no subject)

Hello, first of all is the variable Q_ESP_DIR properly set up during the run? It doesn't seem that that is the case Just give the explict path to the pseudopotential Best, Dario Rocca On Tue, Aug 4, 2015 at 4:56 PM, mohammed shambakey wrote: > Hi > > I trying to run the following command > >

Re: [Pw_forum] (no subject)

Hi mohammed please recheck input file whether there is a missing command or not. also you can attach input file here to understand problem. bests Bahadir 2015-08-04 17:56 GMT+03:00 mohammed shambakey : > Hi > > I trying to run the following command > > mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in >

[Pw_forum] (no subject)

Hi I trying to run the following command mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and accessible in "pseudo" folder, but still have the same error. Please help Attached is the "CRASH" and "6x6-

[Pw_forum] (no subject)

Dear All, I have plotted the band structure of a perovskite material with Pnma space group along the high symmetry points of the Brillouin zone. However, I also want to plot the picture of the Brillouin zone along with the coordinate of high symmetry points. Is it possible to do this in Qu

[Pw_forum] (no subject)

Dear users What is the difference between cell temperature and ion temperature in cp ? Should I consider both of them for the purpose of increasing temperature of a crystal? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_for

[Pw_forum] (no subject)

Dear users For a cp run, how one can tune parameters such as emass , emass cutoff, fnosep, fnoseh? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_for

Re: [Pw_forum] (no subject)

On Wed, Jul 22, 2015 at 9:13 PM, ashkan shekaari wrote: > If I import van der Waals correction grimme dftd2 to relaxation of a > system, get relaxed position, then run a scf calculation without this > correction and then run a phonon calculation, is it a right calculation? > no. More exactly: it

[Pw_forum] (no subject)

Dear we users If I import van der Waals correction grimme dftd2 to relaxation of a system, get relaxed position, then run a scf calculation without this correction and then run a phonon calculation, is it a right calculation? Or I have to consider the correction for all calculations? Kind regards

Re: [Pw_forum] (no subject)

Dear Giannozzi Is a mos2 bilayer an inhomogeneous system? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 20, 2015 12:47 AM, "Paolo Giannozzi" wrote: > A system with a strongly inhomogeneous charge density (e.g. a surface) > > Paolo > > On Sun, Jul 19, 2015 at 7:57 P

Re: [Pw_forum] (no subject)

A system with a strongly inhomogeneous charge density (e.g. a surface) Paolo On Sun, Jul 19, 2015 at 7:57 PM, ashkan shekaari wrote: > What is the meaning of highly inhomogeneous system? > > Kind regards > Ashkan Shekaari > Tell: +98 933 459 7122; +98 921 346 7384 > On Jul 19, 2015 10:20 PM, "a

Re: [Pw_forum] (no subject)

On Sunday, July 19, 2015 10:20:10 PM ashkan shekaari wrote: > Dear users > Can I use local-TF for mono layer and bilayer mos2? > yes -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrie

Re: [Pw_forum] (no subject)

What is the meaning of highly inhomogeneous system? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 19, 2015 10:20 PM, "ashkan shekaari" wrote: > Dear users > Can I use local-TF for mono layer and bilayer mos2? > > Kind regards > Ashkan Shekaari > Tell: +98 933 459 7

[Pw_forum] (no subject)

Dear users Can I use local-TF for mono layer and bilayer mos2? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

Dear unknown User Please sign always the posts to this forum with name and scientific affiliation. > I need help on pseudopotential What kind of help? Regards Giuseppe On Wednesday, July 15, 2015 07:25:00 AM tomy tunde wrote: > I need help on pseudopotential for MgB2 attach with input file

[Pw_forum] (no subject)

I need help on pseudopotential for MgB2 attach with input file MgB2.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

Dear Suryakant, Firstly, you should dig out some information and tutorials before going for serious calculation. All tutorials and information are given at official Q-E site. As Prof. Paolo has given you hints, but information providing by you is not much clear. BUT i think it will be installed. an

Re: [Pw_forum] (no subject)

while doing make all in espresso folder i am getting make[6]: Leaving directory `/home/stm/espresso-5.2.0/PW/tools' make[5]: Leaving directory `/home/stm/espresso-5.2.0/PW' make[4]: Leaving directory `/home/stm/espresso-5.2.0' make[3]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra/src' mak

Re: [Pw_forum] (no subject)

If you keep asking the same question without explaining what doesn't work: no, nobody can help you On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra wrote: > Can anybody help me for installation of 'Quantum Espresso 5.2' > > > > > > Thanks & regards > Suryakant Mishra > Indian Institute of Technol

[Pw_forum] (no subject)

Can anybody help me for installation of 'Quantum Espresso 5.2' Thanks & regards Suryakant Mishra Indian Institute of Technology Indore ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

QE with meta-GGA functionals is very unstable, due to numerical problems of uncler origin (or maybe the origin is clear, it is the solution that is not) Paolo On Tue, Jul 7, 2015 at 6:22 PM, Khalid Ibne Masood Khalid wrote: > Dear Researchers, > I was trying to calculate the band gap of a 2D ma

[Pw_forum] (no subject)

Dear Researchers, I was trying to calculate the band gap of a 2D material using 'TB09' metaGGA. I have successfully installed libxc and linked it with quantum espresso, but upon running the pw.x file, it shows: Error in routine cdiaghg (189): S matrix not positive definite I have seen t

[Pw_forum] (no subject)

Dear users Is it possible to make mos2 mono layer in a cubic lattice? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

I want to compare my results with QE results can any body share with me input file of GNR's results of EK ,DOS and conductance curves.I shall be highly thankful . regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Bir

[Pw_forum] (no subject)

Dear users I have a 3 atom unit cell and I am going to calculate the melting temperature using the Lindemann criteria. In this criteria there is a mass M and a r0 . but I have 3 atoms and 3 mean square displacements. What should I do? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 34

Re: [Pw_forum] (no subject)

hello, monolayer is 2D structure hence it need 4*4*1. On Wed, Jul 1, 2015 at 3:56 PM, ashkan shekaari wrote: > Dear users > Does the 4*4*4 q mesh result in values different from 4*4*1 for a > monolayer? > Which is true or more exact? > > Kind regards > Ashkan Shekaari > Tell: +98 933 459 7122;

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Dear users Does the 4*4*4 q mesh result in values different from 4*4*1 for a monolayer? Which is true or more exact? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailm

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Dear forum I want to use external charge density in nscf calculation. How I do this? Please give me a suggestion . with best regards Joydev De -- Joydev De School of Physical Sciences National Institute of Science Education and Research IOP Campus, Sachivalay Marg Bhubaneswar, Odisha

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email not send for me ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

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Dear All, I am a beginner in quantum espresso. I'm on a hybrid graphene and Tio2 research.I want input files for titanium, graphene, and their hybrids each one separately.Because it did not answer my performances. Information code: espersso 4.3.2 Information system:lenovo.ideapadz510.cori7. t

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Dear All, I am a beginner in quantum espresso. I am trying to perform phonon calculation for SrTiO3. I am able to perform the calculations but I am not able to reproduce the results for SrTiO3 which are already published in PHYSICAL REVIEW B 83, 134108 (2011). http://journals.aps.org/prb/pdf/10.1

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Thank you sir, I'll try and do it as soon as possible On Mon, May 11, 2015 at 2:31 PM, George Amolo wrote: > Hello Saswata, > > Good day. It will be nice if you attach the input script so that members of > the forum can help you. > > george > University of Eldoret, Kenya > > On Mon, May 11, 2015

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Hello Saswata, Good day. It will be nice if you attach the input script so that members of the forum can help you. george University of Eldoret, Kenya On Mon, May 11, 2015 at 11:39 AM, saswata halder wrote: > Dear Users, > > I am sort of a beginner in quantum espresso and i am working with a >

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Dear Users, I am sort of a beginner in quantum espresso and i am working with a perovskite system. I have tried both scf and relax calculations for SrTiO3. the forces are shown to be zero. But i am quite unsure about the value of pressure that is optimum for a relaxed structure. I request you to

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Dear D Sakthivel, Adding to Giuseppe's answer about the cut-off energy, some side notes: Your value for 'degauss' is large - did you realise that the units are Ry, not eV (I often use 0.05 eV, but 0.05 Ry would be huge), plus your convergence criterion for the electronic structure is quite

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Dear D.Sakthivel Your ecutwfc = 55 is probably too low for your NC pseudopotentials. Try to reach convergence wrt the basis set. HTH Giuseppe On Monday, April 20, 2015 03:38:21 PM sakthivel durai wrote: > Dear Quantum espresso Community, > I am trying to calculate the VC- r

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