Re: [QE-users] nscf crashing

input file separately (outside the script). Then the klist can be as big as you want (I don't remember the QE limit). Then, type "pw.x < input" and it should work. Best ****** Aritz Leonardo Liceranzu https://aritzleonardo.wordpress.com/ Tel: (+34

Re: [QE-users] problem whem more than 1000 k-points

a list with more than 1000 points. Quoting Paolo Giannozzi : Let me understand: are you saying that there might be a problem with the so-called "here document" syntax: pw.x < EOF long input here EOF if the long input is too long? funny Paolo On Thu, Aug 20, 2020 at 11:53 AM a

Re: [QE-users] problem whem more than 1000 k-points

0.0 0.0 0.3 1.0 | | 贾帆豪 | | 18329030...@163.com | 签名由网易邮箱大师定制 == Aritz Leonardo Liceranzu Department of Applied Physics II, Faculty of Science and Technology, University of the Basque Country (UPV/EHU) Bº Sarriena s/n, 48940 Leioa,

Re: [QE-users] igk_k , davcio, evc and wfck2r.f90

tan it. Is this related to the fact that evc.dat was saved to disk in a |k+G| moduli order? * *THANKS again.* *Aritz Leonardo * On 9/5/19 9:36 AM, Paolo Giannozzi wrote: On Wed, Sep 4, 2019 at 4:29 PM Aritz Leonardo wrote: If I print on the screen for a check , the values of evc and

[QE-users] igk_k , davcio, evc and wfck2r.f90

Dear all: I am having a little trouble understanding how to read and manipulate the wavefunction of a nscf calculation. (My final goal is to build matrix elements of type ) I have followed the program wfck2r.f90 in which a calculation is loaded and the wavefunction is transformed into real

[Pw_forum] gk_sort igk(ig) versus igk_k(ig, ik) possible bug in old versions of wfck2r.f90?

#x27;, evc_r(:,1), dffts) Shouldn't one pass to gk_sort the hole k point instead of the first coordinate? *i.e. xk(:,ik) instead of xk(1,ik) * (I am aware that in qe-6.0 this part has been replaced with igk_k.) Thanks in advance! -- ==

[Pw_forum] evc

ut I'd really like to see how and where does espresso do the shuffling. Thanks in advance aritz -- ======== Aritz Leonardo Liceranzu Department of Applied Physics II, Faculty of Science and Technology, University of the Basque Country (U

Re: [Pw_forum] FFT - Help

me a reference or notes to read where these issues are explained. Thanks! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- ==== Aritz Leonardo Liceranzu Departmen

[Pw_forum] FFT - Help

Dear all, I am trying to understand how Discrete Fourier Transform works in QE (in particular fftw) and there are several questions for which I would appreciate all kind of help. I have used as a guidance for learning the nice presentation performed by prof. Giannozzi http://www.fisica.uniu

[Pw_forum] runtime error

Hi all, I recently compiled the latest espresso in my macbook pro laptop using: 1.- g95 2.- gcc 4.2 3.- mpif90, mpicc etc... from mpich2 (compiled with the compilers above) All the compilations were done without problems. But when I run the examples in order to test the executables, something

[Pw_forum] Re[Psi] and Im[Psi]

rx3s, 2 ) internal pwscf wrapper for the fft that does the actual transformation. After this, psic will contain the real space wavefunctions with an index formalism for real space grids. Best, Baris Malcioglu SISSA On Wed, Mar 4, 2009 at 5:52 PM, Aritz Leonardo Liceranzu wrote: > Hi pwscf user

[Pw_forum] Re[Psi] and Im[Psi]

No hints on what to modify on the code to write the wave-function? :( Thanks again Aritz - Forwarded message from swblelia at ehu.es - Date: Wed, 4 Mar 2009 17:52:05 +0100 From: Aritz Leonardo Liceranzu Reply-To: PWSCF Forum Subject: [Pw_forum] Re[Psi] and Im[Psi

[Pw_forum] Re[Psi] and Im[Psi]

Hi pwscf users, My question is regarding the output of the KS wave-functions. For a tddft problem that I am involved into, I need to numerically integrate the equilibrium KS wavefunctions. For this purpose I would like to obtain for each (k,i) Bloch state a chart containing: Rx,Ry,Rz, Re[psi

[Pw_forum] error: npert > max_irr_dim

Thanks a lot Paolo. El jue, 23-02-2006 a las 09:36 +0100, Paolo Giannozzi escribi?: > On Wednesday 22 February 2006 10:43, Aritz Leonardo wrote: > > > So, it is only a problem of the compiler? Did it work with ifort? > > it did: see http://web1.sns.it/~giannozz/public/irreps.tgz > > Paolo

[Pw_forum] error: npert > max_irr_dim

So, it is only a problem of the compiler? Did it work with ifort? El mi?, 22-02-2006 a las 10:25 +0100, Paolo Giannozzi escribi?: > On Wednesday 22 February 2006 10:14, Aritz Leonardo wrote: > > > I am running the job in a parallel cluster of OPTERONs > > with portlan 6.0

[Pw_forum] error: npert > max_irr_dim

Hello: This is the job that crashes. From a list of Q vectors q=0.30,0.211695,0.0 gives the mentioned error I am running the job in a parallel cluster of OPTERONs with portlan 6.0 compiler. I repeat that the same calculation with E=32 ended ok! Thanks a lot. E=35.0 ca=6.5 a=4.65 #

[Pw_forum] error: npert > max_irr_dim

Hello all. While performing a phonon calculation on a monolayer of C I got the following error: task # 1 from set_irr : error # 0 npert > max_irr_dim Searching the pw_forum archive,

[Pw_forum] about kpoints.x

Mesh obtained with kpoints.x ibrav:4 c/a:6.5 14 14 1 1 1 0 1 0.0357143 0.0618590 0.000 2.00 2 0.1071429 0.1030983 0.000 4.00 3 0.1785714 0.1443376 0.000 4.00 4 0.250 0.1855769 0.000 4.00 5 0.3214286 0.2268162 0.000 4.00

[Pw_forum] about kpoints.x

I understand that the explicit value of the weight is not important. What really matters is the proportion of each point. This is why I tried to compare the same grid obtained from an scf calculation and from the program kpoints.x The thing is that the obtained kpoints are different so there is n

[Pw_forum] about kpoints.x

Hello all. I would like to know if the program kpoints.x is 100% reliable. I ask this question because if I create the following grid with kpoints.x: bravais lattice >> 4 filout [mesh_k] >> gg enter celldm(3) >> 6.5 mesh: n1 n2 n3 >> 14 14 1 mesh: k1 k2 k3 (0 no sh

[Fwd: Re: [Pw_forum] execution error]

Thanks for the reply Marino 2 short questions: 1.- Did you have any problem with the slash sign? 2.- Did you use the compiler XLF? thanks again -- next part -- An embedded message was scrubbed... From: Marino Vetuschi Zuccolini Subject: Re: [Pw_forum] execution error Dat

[Pw_forum] execution error

Hello Gerardo. Thanks a lot for the reply. YES I compiled ESPRESSO with XLF, and what you told me is very helpful. But the rarest thing is that I am able to run example01 of espresso and not the script that I previously sent. thanks a lot again

[Pw_forum] execution error

Dear Axel and Paolo: thanks a lot for the reply. This is the script that crashes #!/bin/sh ### #PBS -q parallel #PBS -l pmem=2gb #PBS -l nodes=1:ppn=1 #PBS -l cput=200:00:00 PATH=$PATH:/software/lam-7.1.1-xlf/bin NPROCS=`wc -l < $PBS_NODEFILE` lamboot -v

[Pw_forum] execution error

Hello all: I am running for the first time ESPRESSO in a cluster of xserveG5 with MAC OSX. The compilation went ok, I am able to run the examples of the package. Then I try to run other very simple 'scf' scripts WHICH I AM COMPLETELY SURE THAT they are correctly typed and I find the following er

[Pw_forum] honeycomb

Thank you for th reply Stefano, but are you really sure that it is ok? I have drawn in xcrysden one monolayer and does not look good at all. thank you again El mi?, 30-11-2005 a las 16:51 +0100, Stefano de Gironcoli escribi?: > Aritz Leonardo wrote: > > >Hello all: > > > &

[Pw_forum] honeycomb

Hello all: I am trying to define a honeycomb structure (graphite) but I don't know how. ibrav=? which are the lattice vectors? and atomic positions? thanks

[Pw_forum] about the parameter beta

Hi!! One simple question: A big value of beta means a small portion of the previous density? this is... n(i+1) = beta*n + (1-beta)*n(i) thanks a lot

[Pw_forum] example05

Hello all! I want to make a band structure plot and from example05 I don't understand some lines Can somebody tell me what are the following numbers for? # plotband.x cat > si.plotband.in << EOF sibands.dat -6.0 10 <--- ? sibands.xmgr sibands.ps 6.255 <-

[Pw_forum] ERROR IN PHONON CALCULATION.

Hi! Does the program stop when the non-selfconsistent calculation is running? Alcantara Ortigoza, Marisol wrote: > Hi everybody, > > I've been trying to calculate phonon frequencies in Cu100 at M point > (using 18 atoms). I first did the self-consistent calculation using > the relaxed postions

[Pw_forum] Phonon DOS Calculation

Hello: I would like to know if it is possible to calculate Phonon density of states with PWscf.And if so, what to do. Thanks

[Pw_forum] pseudopotential

Hello: Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is Ultrasoft? thanks

[Pw_forum] nscf error

hi! Does anybody recognise this error? It happens whenever the nscf calculation needs more than k-points. The program is compiled in an ALPHA machine with UNIX 5.1 in the following way ./configure -enable-shared -disable-parallel OUTPUT: k(13198) = ( -0.333 0.6415003 -0.2

[Pw_forum] nscf error

Giannozzi escribi?: >On Monday 08 November 2004 14:55, Aritz Leonardo wrote: > > > >>The problem is machine-specific, because I run the same script >>in a parallel cluster of Linux PC-s and every thing goes OK. >> >> > >the former statement does not deri

[Pw_forum] nscf error

The problem is machine-specific, because I run the same script in a parallel cluster of Linux PC-s and every thing goes OK. I am almost sure that the problems appear whenever the number ok k-points is bigger than . Paolo Giannozzi escribi?: >On Monday 08 November 2004 11:17, Ar

[Pw_forum] nscf error

Hello: I am runing an electron-phonon calculation in an ALPHA machine with UNIX 5.1 The thing is that when the second nscf calculation is done with a DENSE automatic grid (24 24 18) The execution stops (without aborting) and produces the following error file: stty: tcgetattr: Not a typewriter f

[Pw_forum] output writting error

Thanks a lot! I am going to compile again to see if works Axel Kohlmeyer escribi?: >On Fri, 5 Nov 2004, Aritz Leonardo wrote: > >hi! > >did you try using grep? e.g. like this: > >[40|16:51]~/compile/pwscf-cvs> grep 'wk =' */*.f90 >CPV/restart.f9

[Pw_forum] output writting error

hi! whenever I run a nscf calculation with a dense grid, and if the number of k-points is bigger than , I get the following output: k(9997) = ( -0.250 -0.4330127 0.2396111), wk = 0.0003858 k(9998) = ( -0.250 -0.3688627 0.2909563), wk = 0.000 k(9