Re: [Pw_forum] Error while calculating Tc using Allen-Dynes formula

Hi Pachineela, Merry Christmas and happy new year in advance to you. Check your phonon frequencies. It looks as if you have negative (imaginary) frequencies and hence the "NAN" in your calculation. Regards, Isaiah On Mon, Dec 25, 2017 at 6:58 PM, pachineela rambabu wrote:

[Pw_forum] Symmetry k-points paths for monoclinic

Dear users, Please I'm new to quantum espresso. I'm trying to get symmetry k-points paths for monoclinic structure for band structure calculation. I've tried to use AFLOW but i can't find my structure in their data base. Any help shall be greatly appreciated. Isaiah Moses Graduate Student

Re: [Pw_forum] Symmetry k-points paths for monoclinic

nicola > > > > On 27/05/2017 16:46, Isaiah Moses wrote: > > Dear users, > > Please I'm new to quantum espresso. > > I'm trying to get symmetry k-points paths for monoclinic structure for > > band structure calculation. I've tried to use AFLOW but i c

[Pw_forum] Negative Density of State

Dear Users, Please, I'm running calculations on a monoclinic structure and obtained some negative values of density of state. I shall be glad to have suggestions of posible cause and how I can correct that. Thanks a lot in anticipation of your assistant. dos.in file: prefix = 'Cyano'

[Pw_forum] Negative Density of State

Dear Users, Please, I'm running calculations on a monoclinic structure and obtained some negative values of density of state. I shall be glad to have suggestions of posible cause and how I can correct that. Thanks a lot in anticipation of your assistant. dos.in file: prefix = 'Cyano'

[Pw_forum] Why NEGATIVE Density of State?

Dear Users, Please, I'm running calculations on a monoclinic structure and obtained some negative values of density of state. I shall be glad to have suggestions of posible cause and how I can correct that. Thanks a lot in anticipation of your assistant. dos.in file: prefix = 'Cyano'

Re: [Pw_forum] Why NEGATIVE Density of State?

Thanks for your mail Karim, Yes, I've tried doing that with the following input file: prefix = 'Cyano' Emin = -25.00, Emax = 0.00 DeltaE = 0.001, degauss = 0.01 ngauss = -1 fildos = 'dos.dat' / But I'm still getting the same result. Further suggestions shall be greatly

[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Dear users, Please I'm doing a PHonon calculation for a monoclinic structure with ibrav = -12. I've tried using kpoints.x to generate q-points for lambda.x input file but there is no negative value among the bravais lattice numbers. Can some one please advice me on what I can do to obtain

[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Dear users, Please I'm doing a PHonon calculation for a monoclinic structure with ibrav = -12. I've tried using kpoints.x to generate q-points for lambda.x input file but there is no negative value among the bravais lattice numbers. Can some one please advice me on what I can do to obtain q-point

[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Dear users, Please I'm doing a PHonon calculation for a monoclinic structure with ibrav = -12. I've tried using kpoints.x to generate q-points for lambda.x input file but there is no negative value among the bravais lattice numbers. Can some one please advice me on what I can do to obtain q-point

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

ve values of > ibrav. Likely, the changes are very simple. > > Paolo > > On Wed, Jun 21, 2017 at 4:29 PM, Isaiah Moses <imose...@gmail.com> wrote: >> Dear users, >> Please I'm doing a PHonon calculation for a monoclinic structure with >> ibrav >> = -

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Great! Thanks a lot Paolo. I really appreciate your kind gesture. Isaiah On 6/22/17, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imose...@gmail.com> wrote: > >> I don't have experience in fortran coding. > > it'

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Thanks once again Paolo, But unfortunately, it didn't work for the negative ibrav, I appreciate your assistance. Isaiah On 6/22/17, Isaiah Moses <imose...@gmail.com> wrote: > Great! > Thanks a lot Paolo. > I really appreciate your kind gesture. > Isaiah > > On 6/22/17, P

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

. Thanks a lot, Isaiah On Thu, Jun 22, 2017 at 2:50 PM, Isaiah Moses <imose...@gmail.com> wrote: > Thanks once again Paolo, > But unfortunately, it didn't work for the negative ibrav, > > I appreciate your assistance. > Isaiah > > On 6/22/17, Isaiah Moses <imose.

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Beautiful! Thanks so much Prof. Paolo. I now have my special q-points for ibrav = -12. I appreciate your time. Isaiah On Thu, Jun 22, 2017 at 6:20 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > "make pw" > > On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses <imos

Re: [Pw_forum] vc-relax cell parameters are not changing

Hi Paolo, But how does one set CELL_PARAMETERS (angstrom)? Because I observe that the output I obtain from vc-relax is automatically set to CELL_PARAMETERS (alat= 8.1140). Does that has to do with the unit of celldm? I must be missing something on theses units' usage. I appreciate your

Re: [Pw_forum] vc-relax cell parameters are not changing

t; but I know for sure that the output of ATOMIC_POSITIONS and > CELL_PARAMETERS is in a format that can be used as input. > > On Fri, Jun 23, 2017 at 8:30 AM, Isaiah Moses <imose...@gmail.com> wrote: > > Hi Paolo, > > But how does one set CELL_PARAMETERS (angstrom)? > > B

[Pw_forum] Error in lambda.x run

Dear all, Please I need help in running lambda.x executable. I got an error At line 157 of file lambda.f90 (unit = 5, file = 'stdin') Fortran runtime error: Bad real number in item 1 of list input I shall be delighted to have someone assisting me in resolving this. I've googled for possible

[Pw_forum] Fwd: Error in lambda.x run

Dear all, Please I need help in running lambda.x executable. I got an error At line 157 of file lambda.f90 (unit = 5, file = 'stdin') Fortran runtime error: Bad real number in item 1 of list input My input file is attached. I shall be delighted to have someone assisting me in resolving this.

Re: [Pw_forum] Fwd: Error in lambda.x run

ut after nks=36 the code expects 36 q points, as it is in your input file > and inks file names, whereas > in the input you attached the file names run from elph_dir/elph.inp_lambda.1 > to elph_dir/elph.inp_lambda.62 > > Giovanni > > On 17 Jul 2017, at 14:33, Isaiah Moses <imo

Re: [Pw_forum] Fwd: Error in lambda.x run

t; calculate phonons > (e.g. if in the input of ph.x you used a 4x4x4 grid, that should > correspond to a list of 62 inequivalent > points) > > Giovanni > > On 17 Jul 2017, at 15:40, Isaiah Moses <imose...@gmail.com> wrote: > > Thanks Dr Giovanni, > Yes I have 3

Re: [Pw_forum] Fwd: Error in lambda.x run

gt; >> Thanks a lot, >> Isaiah >> >> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele < >> giovanni.cant...@spin.cnr.it> wrote: >> >>> use kpoints.x to generate the SAME grid as the q point grid you used to >>> calculate phonons >>

[Pw_forum] Fwd: Fwd: Error in lambda.x run

gt; >> Thanks a lot, >> Isaiah >> >> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele < >> giovanni.cant...@spin.cnr.it> wrote: >> >>> use kpoints.x to generate the SAME grid as the q point grid you used to >>> calculate phonons >>

[Pw_forum] PW/tools/kpoints.f90 Modified for Negative ibrav

Dear users, In modifying PW/tools/kpoints.f90 to be able to generate q-points for my structure with ibrav = -12, I noticed the difference in defining ibrav = 12 and ibrav = -12 lattice is while the former needs celldm(4) = cos(ab) the latter requires celldm(5) = cos(ac). For that reason I

[Pw_forum] Fwd: PW/tools/kpoints.f90 Modified for Negative ibrav

Dear users, In modifying PW/tools/kpoints.f90 to be able to generate q-points for my structure with ibrav = -12, I noticed the difference in defining ibrav = 12 and ibrav = -12 lattice is while the former needs celldm(4) = cos(ab) the latter requires celldm(5) = cos(ac). For that reason I

[Pw_forum] Fwd: Fwd: Error in lambda.x run

gt; >> Thanks a lot, >> Isaiah >> >> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele < >> giovanni.cant...@spin.cnr.it> wrote: >> >>> use kpoints.x to generate the SAME grid as the q point grid you used to >>> calculate phonons >>

Re: [Pw_forum] Fwd: Error in lambda.x run

Thanks Lorenzo, No, I'm not answering "t" since I'm only interested in the special q points for lambda.x input. I guess I didn't succeed in modifying the code very well to take a negative ibrav. But I've being able to use an scf calculation to get the needed q-points as suggested by Duc-Long.

Re: [Pw_forum] (no subject)

Hi Titusi Forum, I'm trying to run calculations on Kogence.com using quantum espresso but I'm not getting what command to give. For instance, if I want to run an scf calculation? Also, after uploading my input file, how do I create a 'directory' where I can save other files like pseudo

Re: [Pw_forum] (no subject)

are". In the "Software" subtab, select > "Quantum Espresso" from the dropdown and type "./run_example.sh" in the > empty text box. We run QE through shell script. Your *.in file is inside > our *.sh file. Open any *.sh file on Kogence to see

Re: [Pw_forum] (no subject)

take a look if we really need to do that even if connection breaks. > > On Jul 20, 2017 8:00 AM, "Isaiah Moses" <imose...@gmail.com> wrote: > >> Great Titusi! >> I appreciate your response. >> >> I shall give it a trial. >> >> But I'm bei

Re: [Pw_forum] Negative frequencies in proximity to the Gamma point problem

I have a structure that I supposed was well relaxed; Total force = 0.000624 and P= -0.00. But I still get negative frequencies. Isn't such Forec/pressure good enough? Comments shall be appreciated. Isaiah On Sat, Jul 22, 2017 at 11:24 AM, Arles V. Gil Rebaza wrote: >

Re: [Pw_forum] electron-phonon calculation

The attached example is the example03 int the qe-6.1. You have what you need for el-ph calculation. In case you need to split your phonon calculation, you may take a look at GRID_example from the same example folder. Regards, Isaiah On Mon, Jul 24, 2017 at 10:51 AM, Nadeem Natt

Re: [Pw_forum] electron-phonon calculation stucks

Electron-phonon calculation is very very expensive. By my little experience, the problem may never be memory and your calculation might not have necessarily 'stuck'. Your system seems to be very huge and it would take a lot of time to run. Mine is just 11 atoms and the second q-point was not

[Pw_forum] Strange Values of Tc

Dear everyone, I did an el-ph calculation of a monoclinic structure and am getting really strange values of Tc . See the result below lambdaomega_log T_c 0.00994 112.0480.10012314E+08 0.0376092.3730.13380511E+10 0.0756490.247

[Pw_forum] Strange Values of Tc

Dear everyone, I did an el-ph calculation of a monoclinic structure and am getting really strange values of Tc . See the result below lambdaomega_log T_c 0.00994 112.0480.10012314E+08 0.0376092.3730.13380511E+10 0.0756490.247

Re: [Pw_forum] Strange Values of Tc

Here is lambda.in and out. On Fri, Jul 28, 2017 at 12:13 PM, Isaiah Moses <imose...@gmail.com> wrote: > Dr Giovanni, > Thanks a lot. > I appreciate your response. > We observed few values of frequencies to be negative. > Matdyn1 has few more with others having either the f

Re: [Pw_forum] Strange values of Tc

Thanks a lot, Dr Giovanni. I appreciate your response. We observed few values of frequencies to be negative. Matdyn1 has few more with others having either the first or the first 2/3 to be negative. We set those to be zero, modifying lambda.f90 code. Could that be the problem? I've attached the

Re: [Pw_forum] Strange values of Tc

on calculation, understand why > there are negative frequencies and, > even once you have obtained all positive frequencies, understand whether > or not they are converged. > > Giovanni > > > On 28 Jul 2017, at 13:26, Isaiah Moses <imose...@gmail.com> wrote: > > Than

Re: [Pw_forum] Strange Values of Tc

; Warren E. Pickett > Distinguished Professor of Physics > Department of Physics > University of California Davis > Davis CA 95616, USA > Cell: 530-220-2138 > > On Fri, Jul 28, 2017 at 12:24 AM, Isaiah Moses <imose...@gmail.com> wrote: > >> Dear everyone, >&

Re: [Pw_forum] Strange Values of Tc

n can remove negative > frequencies. Or if they arise from interpolation, changing the sum rule > method. > > -- > Lorenzo Paulatto > Written on a virtual keyboard with real fingers > > On 29 Jul 2017 10:15 a.m., "Isaiah Moses" <imose...@gmail.com> wrote: > &

[Pw_forum] Error in routine lambda (6): inconsistent DOS(Ef) read

Dear everyone, I'm running an el-ph calculation and got the error with the execution of lambda.x. Can I please get an assistance in identifying the source of this error and how to correct it. Your comments shall be highly appreciated. Regards, Isaiah -- Isaiah Abu Moses Graduate Student,

Re: [Pw_forum] Namelist Error

Hi Robert, You need only for * 'vc-relax' or 'vc-md.* You don't need that name list for 'relax' calculation. Regards, Isaiah On Sat, Aug 12, 2017 at 8:39 PM, Robert Molt < r.molt.chemical.phys...@gmail.com> wrote: > Good evening, > > I am encountering an error I know not how to resolve as a

Re: [Pw_forum] Structuring CELL_PARAMETER

Hello Omamuyovwi, You can just do a vc-relax for your structure then you will obtain appropriate cell_parameters. I observe your mail always goes to my spam folder, I wouldn't know if others also receive them in spam folder. I'll advice you sign up with a different email, may be gmail, to ensure

Re: [Pw_forum] grid phonon calculation at non-gamma point cannot reach convergence

Hi Yuan, Your structure seems big, many nbnd. For such structure, smaller value of alpha_mix(1) in phonon input is helpful for convergence. Non inclusion of alpha_mix(1) in your input file implies that the default value of 0.7 would be used. Include alpha_mix(1) and use smaller value such as 0.2.

[Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

Dear all, I've successfully ran phonon and el-ph calculation for the tetra_example in the qe-6.2 phonon example directory. I've also ran the calculation for MgB by splitting the job among q-points without any problem. Running my hexagonal structure is however giving me error. The phonon

[Pw_forum] Fwd: Optimized tetrahedron method El-Ph Calculation Error

Dear all, I've successfully ran phonon and el-ph calculation for the tetra_example in the qe-6.2 phonon example directory. I've also ran the calculation for MgB by splitting the job among q-points without any problem. Running my hexagonal structure is however giving me error. The phonon

Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

nno...@gmail.com> wrote: > On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses <imose...@gmail.com> wrote: > > Reading dynamics matrix from file Hex.dyn3 >> --- >> Primary job terminated normally, but 1 process retur

Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

.f90, add these 6 lines; then recompile. > > IF ( ibrav_ == 0 ) THEN > READ (iudyn, '(a)') line > READ (iudyn, '(a)') line > READ (iudyn, '(a)') line > READ (iudyn, '(a)') line > END IF > > On Fri, Nov 24, 2017 at 8:04 AM, Isaiah Moses <imose...@gmail

Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

at 6:22 PM, Isaiah Moses <imose...@gmail.com> wrote: > Dear Dr Paolo, > Thanks a lot for the code. > I've added the lines to the file. > The calculations are ongoing and I shall let you know the outcome. > > I'm grateful, > Isaiah > > On Fri, Nov 24, 2017 at 9

[Pw_forum] qe-6.2 Phonon recover=.true. Not Working

Dear all, I've tried to split phonon calculation among the irreps, collect the results to obtain the dynamical matrix using qe-6.2 (optimized tetrahedron method) as I would usually do with qe-6.1 and qe-5.4. With the recover=.true., the calculation would not use the results of the different

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

for the calculation to start afresh again. Thanks, Isaiah On Mon, Nov 27, 2017 at 8:17 PM, Isaiah Moses <imose...@gmail.com> wrote: > Dear all, > I've tried to split phonon calculation among the irreps, collect the > results to obtain the dynamical matrix using qe-6.2 (optimized tetra

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

cover = .true. > : > $ ph.x -in ph_collect.in > > Best regards, > Mitsuaki Kawamura > > -- > -- > Dr. Mitsuaki Kawamura > Software Advancement Team > Supercomputer Section > Materials Design and Characterization

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

, Isaiah On Tue, Nov 28, 2017 at 11:45 AM, Isaiah Moses <imose...@gmail.com> wrote: > Dear Dr Mitsuaki, > > Thanks so much for your mail. > > I'm trying the fix you've offered for the irreps with an 8 atoms hexagonal > system and shall let you know the outcome. > &

Re: [Pw_forum] Phonon negative Frequency

Dear Suresh, I doubt if there is any way you can know if you'll have negative frequency while the calculation is on. However you can take note of some of the information in phonon user's guide on how to avoid negative frequency. Also, you can do a test run with a single q-point splitted among

Re: [QE-users] Keep the symmetry during a calculation

Hi, With the two-line patch applied to move_ions.f90, there seems not to be a difference from the result obtained without the change. Here is my input: calculation='vc-relax', outdir='temp', prefix='LiT1a', pseudo_dir='/home/imoses/pseudo/', verbosity='low', nstep = 20 /

Re: [QE-users] Keep the symmetry during a calculation

n put it in directory qe-lp, than just move > into it, and ./configure && make as usual. > > > > On 11/29/18 3:30 PM, Isaiah Moses wrote: > > * > > * > > I'm grateful for your help. > > Isaiah > > > > On Thu, Nov 29, 2018 at 4:07 AM Lorenzo P

Re: [QE-users] Unit of conv_thr

Hi, The unit of the energy being computed is Ry so the convergence should have same unit. Regards, Isaiah On Fri, Nov 30, 2018, 12:57 AM LEUNG Clarence Dear QE users, > > What is the unit of Convergence threshold for selfconsistency (conv_thr = > 1d-06)? > eV? Ry? or arbitrary unit? > > Thanks.

Re: [QE-users] Keep the symmetry during a calculation

aulatto > Written on a virtual keyboard with real fingers > > On Thu, 29 Nov 2018, 04:12 Isaiah Moses >> Hi, >> >> With the two-line patch applied to move_ions.f90, there seems not to be a >> difference from the result obtained without the change. >> >&g

Re: [QE-users] Keep the symmetry during a calculation

Yes please, Dr Lorenzo. I've been struggling for weeks with keeping symmetry of structures in vc-relax. I'll appreciate your "tiny patch". Isaiah On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto > 2) If so, is there a way to do what I want? Keep the symmetry, and get a > > final structure that i

Re: [QE-users] Keep the symmetry during a calculation

s://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82 > > You can just get my version of move_ions.f90 here: >https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90 > but I'm not sure it works with anything else than the git version of QE. > >

Re: [QE-users] Keep the symmetry during a calculation

latz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302> but it ended in error "PW/src/pw_restart_new.f90:1098: undefined reference to `lat2celldm_'" in each case. I'll appreciate further guidance on this please. Kind regards, Isaiah On Sun, Nov 25, 2018 at

Re: [QE-users] How to define multiplication in QE job script

Hi Soumyadeep, This edited one should work, provided your script (without the ecutrho) was okay. My regards, Isaiah On Sat, Mar 14, 2020 at 12:51 AM Soumyadeep wrote: > Dear All, > > My query is regarding how to multiply any integer in any variable on > quantum espresso job script. > >

Re: [QE-users] Enabling van der Waal interaction

You could find the following paper that compares different van der Waals functionals useful: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.153412 My regards, Isaiah On Fri, Aug 21, 2020 at 11:19 AM Fabrizio Ferrari < ferrariruffino...@gmail.com> wrote: > Dear Yuvam, > I am not an