Re: [Pw_forum] Error: Segmentation fault - invalid memory reference.

This is the line where the error occurs: if(lpaw) qvanl(1:grid%mesh,:,:,:) = pawsetup%augfun(1:grid%mesh,:,:,:) Are you sure the LDA+1/2 method is implemented for PAW? maybe it isn't. Try first with norm-conserving, then with ultrasoft PP's Paolo On Sun, Feb 25, 2018 at 5:38 PM, BENYAHIA

Re: [Pw_forum] Error: Segmentation fault - invalid memory reference.

Yes the original example of Si works, but the si.lda.0.5.out display at the end of the file this message: Message from routine write_upf_v2::write_inputfile: input file not open i'am using the qe6.2 version of quantum espresso. Thanks for your reply.

Re: [Pw_forum] Error: Segmentation fault - invalid memory reference.

...and another one: does the original example work? On Sat, Feb 24, 2018 at 9:52 PM, Paolo Giannozzi wrote: > Line 227 of file export_upf.f90. There is just a piece of missing > information: code version > > On Sat, Feb 24, 2018 at 2:23 PM, BENYAHIA NEZHA

Re: [Pw_forum] Error: Segmentation fault - invalid memory reference.

Line 227 of file export_upf.f90. There is just a piece of missing information: code version On Sat, Feb 24, 2018 at 2:23 PM, BENYAHIA NEZHA wrote: > Dear Quantum espresso developers and users, > > I'am trying to use the lda-1/2 for the first time to correct the band

[Pw_forum] Error: Segmentation fault - invalid memory reference.

Dear Quantum espresso developers and users, I'am trying to use the lda-1/2 for the first time to correct the band gap of Sb atom, i've followed the example of Si in the atomic code, using the inupt file: title='Sb', zed=51, config='[Kr] 5s2 5p3 4d10', iswitch=4

Re: [Pw_forum] Error in DOS calculation ( Spin orbit coupling )

Thank you Vahid Askarpour On Mon, Jan 29, 2018 at 4:30 AM, Vahid Askarpour wrote: > You have a total of 36 electrons. This means 18 bands without spin-orbit > and 36 bands with spin-orbit for the valence states. Your scf.out specifies > 44 bands in total (36 valence+8

[Pw_forum] Error computing cholesky

Hello! I am trying to make relax computation of some cluster using PWSCF 6.1 (svn rev. 13369) on JSCC RAS supercomputer. I start relax with max_seconds determined, then it stops after reaching defined time value, so I edit .in file and set restart_mode='restart' instead of 'from_scratch" and

Re: [Pw_forum] Error in DOS calculation ( Spin orbit coupling )

You have a total of 36 electrons. This means 18 bands without spin-orbit and 36 bands with spin-orbit for the valence states. Your scf.out specifies 44 bands in total (36 valence+8 conduction). But in your nscf.in, you specify nbnd=26. Maybe if you leave out the nbnd in nscf.in, you avoid this

[Pw_forum] Error in DOS calculation ( Spin orbit coupling )

Dear experts, I intend to calculate electronic structure of GaN in spin orbit condition. I have performed SCF calculation. BUt when I ran the nscf calculation, Error popped out indicating bad fermi energy. Could you please help me out what is wrong here. My scf input: calculation = "scf"

Re: [Pw_forum] Error from Raman calculation by QE 6.1

Raman intensities require polarisation tensor derivatives, which are formally the third-order properties (mixed (2,1) derivatives wrt E and R), and program responded:"third order derivatives not implemented with GGA". Minimally, you can enforce LDA calculations instead of an inferred from PP

[Pw_forum] Error from Raman calculation by QE 6.1

Dear All, I am new to Raman calcualtions and need your help. By using NCPP available online, I try to calculate Raman spectra for ZnS, but the following error appeared. Is it possible to modify the input to get the Raman spectra? How?

Re: [Pw_forum] Error in UPF.F90 in Modules

It's a compiler problem. I think that in the development version there is a workaround, but I am not sure Paolo On Wed, Dec 27, 2017 at 5:54 PM, David Foster wrote: > Dear Users, > Compiling 6.2.1 version with intel cluster studio 2015 I get following > error: >

[Pw_forum] error while running lambda.x

Dear all I am getting below mentioned error while running lambda.x to calculate Tc. I am using 6.1 version "forrtl: severe (64): input conversion error, unit 4, file /group1/qurat/q-e_schrodinger-6.1-2017-3/working/try/try/ zrh6_try/elph_dir/elph.inp_lambda.1 Image PC

Re: [Pw_forum] error in compilation of WEST

Thank you Paolo and Jose. The advise from Marco Govoni is to use QE version 6.1. I was able to compile WEST within QE 6.1. Eduardo Menendez Proupin ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] error in compilation of WEST

Hi, I found the same error. Which in my opinion is surprising, since the full error reads exx_go.f90(21): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [PARALLEL_INCLUDE]   USE fft_base,   ONLY : dfftp,dffts --^ and my compilation of

Re: [Pw_forum] Error in UPF.F90 in Modules

I think this was fixed on Dec 20 On Wed, Dec 27, 2017 at 8:59 PM, Lorenzo Paulatto wrote: > I've found the same problem with ifort 14, it is a bug in the compiler > triggered by some recent changes in the subroutine that reads the > pseudopotentials. I found no other solution

Re: [Pw_forum] error in compilation of WEST

Hi Eduardo West uses a lot of code from QE, but it is not distributed together with QE, so any change in the latter may break the former I don't know which version is compatible with which: please inquire with the authors of West, or try previous versions of QE until you find one that works

Re: [Pw_forum] Error in UPF.F90 in Modules

I've found the same problem with ifort 14, it is a bug in the compiler triggered by some recent changes in the subroutine that reads the pseudopotentials. I found no other solution but to change version of ifort, even the one immediately before worked. If you have spare time, and you are still

[Pw_forum] Error in UPF.F90 in Modules

Dear Users,Compiling 6.2.1 version with intel cluster studio 2015 I get following error:=== mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__FFTW -D__MPI  -I/root/qe-6.2.1/include -I/root/qe-6.2.1/FoX/finclude -I../include/ -I../iotk/src

[Pw_forum] error in compilation of WEST

Hi, I have got an error compiling WEST within qe-6.2.1 May be this be caused by using a two years-old compiler (Intel2015), or due to use -D__DFTI instead of -D_FFTW3 ? exx_go.f90(21): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [PARALLEL_INCLUDE] ... and a

Re: [Pw_forum] Error when restarting: wrong size for pwt

Maybe it is connected to the following problem, reported in Doc/release notes? --- Known problems in 6.2.1 version: [...] * New format for charge density no longer allows to perform a non-scf calculation with k-points starting from a scf calculation at Gamma --- If not, please provide input

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

Dear Isaiah, thanQ very much for the repl and the problem got fixed as it is due to negative frequencies. thanks, On Tue, Dec 26, 2017 at 6:20 PM, Isaiah Moses wrote: > Hi Pachineela, > > Merry Christmas and happy new year in advance to you. > > Check your

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] Error while calculating Tc using Allen-Dynes formula

Dear Forum, New year greetings to all. After running lambda.x, I got the following output in lambda.out: * lambda = 0.919464 (NaN ) = NaN K N(Ef)= 6.988731 at degauss= 0.005 lambda = 0.942358 (NaN ) = NaN K N(Ef)=

[Pw_forum] Error when restarting: wrong size for pwt

Dear all, We have a problem when restarting from a previous calculations. We have the message: Error in routine splitwf :wrong size for pwt This message does not seem to be reported on the forum. Could someone tell us what this means? Thank you Have a nice end-of-the-year celebrations,

Re: [Pw_forum] Error: ...excited on signal 9 (killed)

Try fewer MPI threads (-np parameter) than 8 or compile with openmp and set -np 1 but play with OMP_NUM_THREADS environmental variable. Overall, seems like you have problems with memory per MPI process -- it's hard to say without knowing of the details of your calculations. Ultimately, you might

[Pw_forum] Error: ...excited on signal 9 (killed)

Dear Friends,​I am trying a vc-relax on a 320 atom supercell on a 40 processor/256 GB RAM system. As soon as the first iteration starts, run is terminated with following message.mpi has noticed that process rank 14 with PID 25185 n node Linux-mix excited on signal 9 (killed).​With increasing

Re: [Pw_forum] error- dE0s is positive which should never happen

Ok... I have rerun the calculation... surprisingly, it completed without any error. Any way... Thank you Dr. Ullah for your kind reply. On Wed, Dec 20, 2017 at 4:32 PM, Saif Ullah wrote: > Dear Bhushan, > > It means that you have already achieved (nearly achieved) the

Re: [Pw_forum] error- dE0s is positive which should never happen

Dear Bhushan, It means that you have already achieved (nearly achieved) the convergence as can be concluded from the following sentence by prof. Paolo (This kind of errors invariably happens when you are very close to the minimum and you have some numerical noise on forces. It is useless in my

Re: [Pw_forum] error- dE0s is positive which should never happen

Dear Dr. Saif, I have through this link before posting the error. However, I could not find a solution to my problem there. On Tue, Dec 19, 2017 at 6:07 PM, Saif Ullah wrote: > It is a well-known error. > > The following links may be helpful. >

Re: [Pw_forum] error- dE0s is positive which should never happen

It is a well-known error. The following links may be helpful. http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html https://www.mail-archive.com/pw_forum@pwscf.org/msg29759.html Regards Saif On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan wrote: > Dear

[Pw_forum] error- dE0s is positive which should never happen

Dear experts... I have received this following error when I was trying to optimize a doped graphene sheet. %% Error in routine bfgs (1): dE0s is positive which should never happen

[Pw_forum] Error in Phonon dispersion calculation

Hi all, I am getting an error while computing the phonon dispersion of a 2D material layer similar to trilayer graphene. I am using the example no 14 of Phonon as the guide. As per the procedure first, I perform an SCF calculation with the k-point grid of 15 X 15 X 1, followed by a ph.x

Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

On Sun, Dec 3, 2017 at 2:09 PM, Manoar Hossain wrote: Thanks for your kind reply but [...] Your first suggestion (A) is not > working, can you please enlighten me why ? > I am not a Zen master. I can just explain the origin of a problem, but if you do not read, or do not

Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

Dear Paolo, Thanks for your kind reply but "(12.330460450=7.1189946603*sqrt(3))" --(A) Your first suggestion (A) is not working, can you please enlighten me why ? Also what is the permanent solution ? Here I attached the relevant files. Thanks in advance. Regards, On Fri, Dec 1, 2017

Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain wrote: can anybody please tell me why this is happening ? > the code recognizes hexagonal symmetry in your data. In order to symmetrize the charge density, the code needs to reorganize G-vectors in such a way that only

[Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

Dear Expert, Here I attached two input files for hexagonal boron nitride (hBN) *hBN1_relax.in* and *hBN2_relax.in*. For *hBN1_relax.in* I'm getting the following error "*Error in routine sym_rho_init_shell (4): lone vector*" (output file is also attached below *hBN1_relax.out*) but for

Re: [Pw_forum] Error in running pdos calculations

Dear Saif Thanks for your reply. I sorted out my problem.It was due to some processor issue. On 29-Nov-2017 8:19 PM, "Saif Ullah" wrote: > Dear Mohammad, > > Would you like share your inputs... > > The following link may be helpful. > >

Re: [Pw_forum] Error in running pdos calculations

Dear Mohammad, Would you like share your inputs... The following link may be helpful. http://www.democritos.it/pipermail/pw_forum/2009-August/013787.html Regards Saif Department of Physics, UFJF, Brazil On Wed, Nov 29, 2017 at 3:48 AM, Ubaid Mohd wrote: > Dear QE

[Pw_forum] Error in running pdos calculations

Dear QE users: A davcio error came up when I was doing Lowdin analysis using projwfc.x. I first carried out a scf calculation followed by nscf with a extended k-mesh and everything went smoothly. But when it comes to pdos calculation, the program crashed and kept saying the following error

Re: [Pw_forum] Error in routine frc_blk (1): wrong total_weight

Thank you Lorenzo. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Mon, Nov 20, 2017 at 5:58 AM, Lorenzo Paulatto wrote: > Dear Gautam, > Try to open the file PW/src/wsweight.f90 and change the value of > parameter nx from 2

Re: [Pw_forum] Error in routine frc_blk (1): wrong total_weight

It is something that occasionally happens with low-dimensional materials (I never managed to figure out why) Paolo On Sun, Nov 19, 2017 at 7:45 PM, Gautam Gaddemane wrote: > Hello All, > I am trying to calculate the phonons for monolayer phosphorene and I used > 5*5*1 q

Re: [Pw_forum] Error in routine frc_blk (1): wrong total_weight

Dear Gautam, Try to open the file PW/src/wsweight.f90 and change the value of parameter nx from 2 to 3, or maybe increase eps to 1.d-5 parameter (eps=1.0d-6,nx=2) then recompile pw and ph. If this does not work, please provide a full input/output and dynamical matrix files so we can have a

[Pw_forum] Error in routine frc_blk (1): wrong total_weight

Hello All, I am trying to calculate the phonons for monolayer phosphorene and I used 5*5*1 q points. And 10*10*1 k points in the scf calculations. After calculating the force constants from q2r.x, when I run matdyn.x i get the following error. *Error in routine frc_blk (1): wrong

Re: [Pw_forum] Error while running VASP 5.4.1 with wannier90-1.2

Dear Pachineela, Well, there is an on-line copy: https://depositonce.tu-berlin.de/handle/11303/547 A short historical note on shifting the k point mesh, Monkhorst and Pack published their initial algorithm to obtain the equidistant mesh, which avoided the Gamma; then there was a Comment

Re: [Pw_forum] Error while running VASP 5.4.1 with wannier90-1.2

Dear Sir, thanks for the reply. Can I get a copy of your thesis? thanks, On Tue, Nov 14, 2017 at 1:23 AM, Ari P Seitsonen wrote: > > 1) rm -rf ${VASP_DIR} > 2) wget qe-6.2.tar.gz > 3) Compile and compute > > ;) > > Well, my guess is that this is a cell -

Re: [Pw_forum] Error while running VASP 5.4.1 with wannier90-1.2

1) rm -rf ${VASP_DIR} 2) wget qe-6.2.tar.gz 3) Compile and compute ;) Well, my guess is that this is a cell - for example hexagonal - where the k point grid better contain the Gamma point (or at least [0,0,k_z] laterally), because otherwise the initial Monkhorst-Pack grid of k points has

Re: [Pw_forum] Error while running VASP 5.4.1 with wannier90-1.2

Wrong mailing list? :- Best Giuseppe Quoting pachineela rambabu : > Hi, >I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled > with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am > getting the following error: > > > >

[Pw_forum] Error while running VASP 5.4.1 with wannier90-1.2

Hi, I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am getting the following error: KPOINTS: Kpoints for band structure interpolating k-points between supplied coordinates k-points in

Re: [Pw_forum] ERROR dexx is negative in noncollinear hybrid functional calculation

Are you using QE v.6.2? in all previous versions, noncollinear EXX doesn't work properly Paolo On Sat, Nov 4, 2017 at 1:07 PM, Debdipto Acharya wrote: > Dear QE users and developers, > > I am currently doing a scf of CsPbI3 cubic unit cell consists of 5 atoms >

[Pw_forum] ERROR dexx is negative in noncollinear hybrid functional calculation

Dear QE users and developers, I am currently doing a scf of CsPbI3 cubic unit cell consists of 5 atoms using noncollinear hybrid functional. I have read that ultrasoft pseudopotentials do not work for noncollinear + hybrid. So I have used norm-conserving pseudopotential. I have used 8x8x8

[Pw_forum] ERROR dexx is negative in noncollinear hybrid functional calculation

Dear QE users and developers, I am currently doing a scf of CsPbI3 cubic unit cell consists of 5 atoms using noncollinear hybrid functional. I have read that ultrasoft pseudopotentials do not work for noncollinear + hybrid. So I have used norm-conserving pseudopotential. I have used 8x8x8

Re: [Pw_forum] Error optmizing doped graphene

First, I optimized the structure using LCAO code (ATK) on my local machine. Then I submitted the same for optimization on HPC. It worked fine. HPC shown No error. On Tue, Oct 24, 2017 at 4:09 PM, Paolo Giannozzi wrote: > It might also be a problem of tiny numerical

Re: [Pw_forum] Error optmizing doped graphene

It might also be a problem of tiny numerical differences, due to different parallelization/compiler/libraries/phases of the moon, leading the code to different execution patterns. It has always been hard to pinpoint the origin of those errors. Paolo On Tue, Oct 24, 2017 at 10:45 AM, Giuseppe

Re: [Pw_forum] Error optmizing doped graphene

yes... I will. Thank you very much for your support Dr. Giuseppe. On Tue, Oct 24, 2017 at 2:15 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Bhushan > > > The calculation has successfully completed on my local server without any > > error. > > On mine too. > > It is

Re: [Pw_forum] Error optmizing doped graphene

Dear Bhushan > The calculation has successfully completed on my local server without any > error. On mine too. It is likely an issue arising from a compiler or a library error, and it is of course *very difficult* to correct, because we have no access to your hpc facility and such kind of

Re: [Pw_forum] Error optmizing doped graphene

Dear Dr.Giuseppe and Dr. Lorenzo, The calculation has successfully completed on my local server without any error. However, I am not yet sure why I am getting the error on Supercomputer, and how to get rid of it. Thank you. On Mon, Oct 23, 2017 at 9:54 PM, B S Bhushan

Re: [Pw_forum] Error optmizing doped graphene

Dear Dr. Giuseppe, I have already submitted the same job on a different machine (my local server) and awaiting the result. So far I have not seen any error, yet I am awaiting the final result. The error I posted was actually received when I tried to perform it using a High Performance computing

Re: [Pw_forum] Error optmizing doped graphene

Thank you very much for your support Dr. Lorenzo. I will try these and let you know the result. On Mon, Oct 23, 2017 at 9:07 PM, Lorenzo/Eric Paulatto < ericpaula...@gmail.com> wrote: > Dear B S, > > I've had a look at your input, I see that the C-N distance is already > quite small at the

Re: [Pw_forum] Error optmizing doped graphene

Dear Bhushan and Lorenzo Let us scratch our heads together a little more :-D I'm running Bhushan input on my local machine (QE 6.1, openmpi, gfortran, mkl) I reached BFGS step 5 and still no sign of diagonalization errors. I suppose I'm using the very same PPs and QE version...

Re: [Pw_forum] Error optmizing doped graphene

Dear B S, I've had a look at your input, I see that the C-N distance is already quite small at the beginning, and become even smaller after a couple of iteration; definitely smaller that the core radius of the two pseudopotentials used, which is a typical cause of diagonalisation problems.

Re: [Pw_forum] Error optmizing doped graphene

is it at the first structural relaxation step or later? I'm afraid that doing a vc-relax of a small supercell with a defect could cause an unphysical crunch On 21/10/17 18:52, B S Bhushan wrote: Dear Expert, I was getting the below error while trying to vc-relax a doped graphene. can you

Re: [Pw_forum] Error optmizing doped graphene

Dear Dr. Giuseppe, Here I attached the input file for your kind reference. Please have a look and suggest the modifications I should do in the script for successful completion of calculation. Awaiting your reply, B. S. Bhushan, Ph.D scholar, ABV-IIITM Gwalior, India. On Mon, Oct 23, 2017 at

Re: [Pw_forum] Error optmizing doped graphene

Then you are more entitled than me in providing useful and detailed instructions to new and inexperienced users that may help solving their problems, rather than generic and not very useful statements. Sincerely Giuseppe Jalil Mahdizadeh ha scritto: > The most

Re: [Pw_forum] Error optmizing doped graphene

The most strangest thing is that you believe there are just 1 reason for broblem in diagolalization. I can write a whole book chapter about the possible causes. -- S. J. Mahdizadeh On Oct 22, 2017 4:33 PM, "Giuseppe Mattioli"

Re: [Pw_forum] Error optmizing doped graphene

Dear Bhushan Please forget about strange suggestions received in previous messages. Difficulties in diagonalization such as that reported in your message depend almost always on 1) badly wrong structures and/or 2) poor convergence of basis set. It is impossible to say more if you don't

Re: [Pw_forum] Error optmizing doped graphene

Ok sir. thank you. On Sun, Oct 22, 2017 at 6:10 PM, Dr. K. C. Bhamu wrote: > > Dear Bushan, > > Please check your wall time. > > Regards > Bhamu > > > Dr. K. C. Bhamu > National Postdoctoral Fellow, > Physical and Materials Chemistry Division > Mob. No. +91-9975238952 > >

Re: [Pw_forum] Error optmizing doped graphene

Dear Bushan, Please check your wall time. Regards Bhamu Dr. K. C. Bhamu National Postdoctoral Fellow, Physical and Materials Chemistry Division Mob. No. +91-9975238952 ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Error optmizing doped graphene

Dear Bhushan, Change your relaxation (optimization) scheme. -- S. J. Mahdizadeh On Oct 21, 2017 8:22 PM, "B S Bhushan" wrote: > Dear Expert, > > I was getting the below error while trying to vc-relax a doped graphene. > can you

[Pw_forum] Error optmizing doped graphene

Dear Expert, I was getting the below error while trying to vc-relax a doped graphene. can you please suggest why is it occurring?? iteration # 9 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap

Re: [Pw_forum] error # 1 no scalar fft driver specified

Dear Prof Paulatto, I installed QE6.1 without openmp option but its still giving the same error. Any advice? Thank you. Rajesh On Sun, Oct 15, 2017 at 5:47 PM, Rajesh wrote: > Ok. Thank you Prof Paulatto. > > On Sun, Oct 15, 2017 at 5:33 PM, Lorenzo Paulatto

Re: [Pw_forum] error # 1 no scalar fft driver specified

Ok. Thank you Prof Paulatto. On Sun, Oct 15, 2017 at 5:33 PM, Lorenzo Paulatto wrote: > Quantum-espresso has been using MPI long before openmp, as a result the > MPI parallelism is more developped and more stable. I think you can stick > to just MPI with good result, even on

Re: [Pw_forum] error # 1 no scalar fft driver specified

Quantum-espresso has been using MPI long before openmp,  as a result the MPI parallelism is more developped and more stable. I think you can stick to just MPI with good result, even on a single workstation. hth On 15/10/17 08:11, Rajesh wrote: Dear Prof Paulatto , Than you for your

Re: [Pw_forum] error # 1 no scalar fft driver specified

Dear QE Users, I am new to Quantum Espresso. My research focuses on optoelectronic properties observation of GaN nanowire.I need to get the band-structure of nanowire. As I am new to QE, I need to simulate a nanowire in qe, Now, Nanowires are 1D. Quantum espresso calculates actually periodic

Re: [Pw_forum] error # 1 no scalar fft driver specified

Dear Prof Paulatto , Than you for your response. I need to use qe for openmpi as well openmp but on separate workstations. I think openmp works better on multi-cpu pc and openmpi on multi node clusters. I am right? Thank you. On Sun, Oct 15, 2017 at 12:42 AM, Lorenzo Paulatto

Re: [Pw_forum] error # 1 no scalar fft driver specified

On 14/10/17 09:15, Rajesh wrote: > Dear Prof Giannozzi, > Thank you for your reply. But I need openmpi parallelization. openmpi is NOT OpenMP, the former is an open-source implementation of MPI, the later is shared-memory vectorization based on compile-time instructions. The first is required

Re: [Pw_forum] error # 1 no scalar fft driver specified

Dear Prof Giannozzi, Thank you for your reply. But I need openmpi parallelization. Can I still follow your solution? Or should I compile with non intel libraries? Thanks you. On Sat, Oct 14, 2017 at 12:40 PM, Paolo Giannozzi wrote: > If you do not need OpenMP

Re: [Pw_forum] error # 1 no scalar fft driver specified

If you do not need OpenMP parallelization, just replace esm_cft_1z with cft_1z, comment out the call to esm_cft_1z_init. See this thread: https://www.mail-archive.com/pw_forum@pwscf.org/msg29701.html Paolo On Sat, Oct 14, 2017 at 4:28 AM, Rajesh wrote: > Dear qe

[Pw_forum] error # 1 no scalar fft driver specified

Dear qe users, I have compiled my qe-6.1 using intel mkl library. But when I run the simulation I get following error. ask # 6 from esm_cft_1z_init : error # 1 no scalar fft driver specified Any help please? Thanks Rajesh. ___ Pw_forum mailing list

[Pw_forum] Error undefined reference to `MPI_Comm_f2c'

Dear users, I am facing this error while installing qe-6.1 ../../../../scalapack/BLACS/SRC/MPI/sys2blacs_handle_.c:(.text+0x1e): undefined reference to `ompi_mpi_comm_null' ../../../../scalapack/BLACS/SRC/MPI/sys2blacs_handle_.c:(.text+0xaf): undefined reference to `ompi_mpi_comm_world'

[Pw_forum] error running module pw4gww.x

Hi, running module pw4gww.x, I obtain this error message 'Error in routine ggen (589): too many g-vectors ​' this is my setting for the run prefix ='SnI4_Cs_SR' num_nbndv(1)=50 num_nbnds=60 l_truncated_coulomb=.false. numw_prod=2000 pmat_cutoff=3.d0 outdir = './tmp_qe' s_self_lanczos=1.d-13

[Pw_forum] error runnin module pw4gww.x

Hi, running module pw4gww.x, I obtain this error message 'Error in routine ggen (589): too many g-vectors ​' this is my setting for the run prefix ='SnI4_Cs_SR' num_nbndv(1)=50 num_nbnds=60 l_truncated_coulomb=.false. numw_prod=2000 pmat_cutoff=3.d0 outdir = './tmp_qe' s_self_lanczos=1.d-13

Re: [Pw_forum] error compiling QE 6.2-rc

Oops... please remove "version.f90" from following line of Modules/Makefile - /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L version.f90 and recover "version.f90" from the tarball Paolo On Fri, Sep 29, 2017 at 12:27 PM, alberto wrote: > Hi, > I'm trying to

Re: [Pw_forum] error compiling QE 6.2-rc

Dear Alberto, In file make.inc, choose the other definition of TOPDIR. mp -Original Message- From: alberto <voodoo.ben...@gmail.com> To: pw_forum@pwscf.org Date: Fri, 29 Sep 2017 12:27:35 +0200 Subject: [Pw_forum] error compiling QE 6.2-rc Hi, I'm trying to install last release

[Pw_forum] error compiling QE 6.2-rc

Hi, I'm trying to install last release of QE during compiling obtain this error 'Xlib -I../KS_Solvers/CG -I/opt/QE_6.2-rc/qe-6.2//include -I/opt/QE_6.2-rc/qe-6.2//FoX/finclude -I../include/ -I. -c version.f90 ifort: error #10236: File not found: 'version.f90' ifort: command line error: no

Re: [Pw_forum] Error in routine Invmat (1) : error in DGETRF

The link you cite is not relevant to your case in my opinion. Check that your input makes sense: funny errors like this are sometimes a consequence of a bad input, with too close atoms Paolo On Wed, Sep 27, 2017 at 4:43 PM, Amar Singh wrote: > Hi Friends, > ​ I

[Pw_forum] Error in routine Invmat (1) : error in DGETRF

Hi Friends,​ I am trying to use pw.x (and pw.exe before) for a structure optimization. Initially I was using QE5.3 on windows 10 and was encountering Error in routine Invmat (1) : error in DGETRF error. I found on forum (http://qe-forge.org/pipermail/pw_forum/2014-September/105120.html) that

[Pw_forum] error during scf calculation

Dear all QE users I am new in quantum espresso. During the calculation of cohesive energy of Al, I am getting the following error. Calculation stops in few minutes. Please help me to overcome this problem "Al-EC.sh: Line 12: 3194 Killed" Thanks and regards, Dhaval Satikunvar Department of

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

I have run your job and cannot reproduce your problem On Tue, Sep 12, 2017 at 12:55 PM, Madhurya Chandel wrote: > Respected Sir, > > One more thing I am still not able to get the solution of the error > > forrtl: severe (24): end-of-file during read, unit 27, file >

Re: [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Dear Sir, Thank you so much for your reply. As per the output file the molecule is converged and other details are also there but how can I check whether that statement is correct or not in my case? With regards Madhurya BITS Pilani Goa campsu On Thu, Sep 14, 2017 at 11:38 PM, Stefano de

Re: [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Are you close to solution ? Does that comment seams to apply to your case ? You are the only one that can tell this. stefano (sent from my phone) > On 14 Sep 2017, at 19:52, Madhurya Chandel wrote: > > Respected user/admin, > > After running one input file for 8

[Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Respected user/admin, After running one input file for 8 days I have received on error *Error in routine bfgs (1):* * dE0s is positive which should never happen.* *Regarding this, on Forum someone has answered that * *"This kind of errors invariably happens when you are very close to

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Respected Sir, One more thing I am still not able to get the solution of the error forrtl: severe (24): end-of-file during read, unit 27, file /home/f2013877/QE/Madhurya/pwscf.update Image PCRoutineLineSource pw.x 00B8E509

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Respected Sir, As you said in the previous mail that due to Fe-O and O-O distance my molecule will not converge. 1) So to make it converge what are the changes I have to do? 2) How will it affect the molecule converge? Is there any relation between distance and converge? Please help me to clear

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel wrote: > From where did you get this (*your input has Fe-O distance 0.17 A, O-O > distance 0.28 A*)? > from auxiliary code "dist.x", distributed with QE > How this is creating the problem in my calculation? > it

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Respected Sir, From where did you get this (*your input has Fe-O distance 0.17 A, O-O distance 0.28 A*)? How this is creating the problem in my calculation? Can you please explain little bit more. Thanking you Madhurya BITS Pilani Goa Campus , India On Sun, Sep 10, 2017 at 7:03 PM, Paolo

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

On Sat, Sep 9, 2017 at 8:36 AM, Madhurya Chandel wrote: I have used CIF file no. 5910028 to get atomic position and other details > using virtual NanoLab. > your input has Fe-O distance 0.17 A, O-O distance 0.28 A Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Respected Sir, Thank you for your reply. Here I am mentioning the input file which I have used for the calculation. title = CuF , calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .false. ,

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Please provide an input that can be run Paolo On Fri, Sep 8, 2017 at 2:20 PM, Madhurya Chandel wrote: > Hello users/admin > > I have run the input file on quantum espresso and received an error. > > [f2013877@kosambi Madhurya]$ pw.x < copperferrite.pw.in > >

[Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Hello users/admin I have run the input file on quantum espresso and received an error. [f2013877@kosambi Madhurya]$ pw.x < copperferrite.pw.in > copperferrite.pw.out forrtl: severe (24): end-of-file during read, unit 27, file /home/f2013877/QE/Madhurya/pwscf.update Image PC

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