[Pw_forum] Wannier90 for DMFT
Dear Mourad, The error message is: > make[1]: mpiifort: Command not found This is the parallel version of the Intel Fortran compiler suite; do you have it or not? If not, you could try changing into 'mpif90' (if this one uses 'gfortran' instead, you should do 'make clean' first and also change 'ifort' into 'gfortran').. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet Zuerich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Tue, 17 Dec 2013, mourad boujnah wrote: > Dear users and developers, > > I want to install the Wannier90 package but i get the following error.? > > *** > boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ cp > ./config/make.sys.ifort ./make.sys > boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make > (cd ./src/obj && make -f ../Makefile.2 serialobjs) > make[1]: Entering directory > `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' > ifort ?-O2 ?-c ../constants.F90 > ifort ?-O2 ?-c ../io.F90 > ifort ?-O2 ?-c ../utility.F90 > ifort ?-O2 ?-c ../parameters.F90 > ifort ?-O2 ?-c ../hamiltonian.F90 > ifort ?-O2 ?-c ../overlap.F90 > ifort ?-O2 ?-c ../kmesh.F90 > ifort ?-O2 ?-c ../disentangle.F90 > ifort ?-O2 ?-c ../wannierise.F90 > ifort ?-O2 ?-c ../plot.F90 > ifort ?-O2 ?-c ../transport.F90 > make[1]: Leaving directory > `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' > (cd ./src/obj && make -f ../Makefile.2 wannier) > make[1]: Entering directory > `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' > ifort ../wannier_prog.F90 -O2 ?constants.o io.o utility.o parameters.o > hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o transport.o > -L/opt/intel/mkl/lib/intel64 > -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -o ../../wannier90.x > make[1]: Leaving directory > `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' > (cd ./src/objp && make -f ../Makefile.2 post) > make[1]: Entering directory > `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/objp' > mpiifort -DMPI -O2 ?-c ../constants.F90 > make[1]: mpiifort: Command not found > make[1]: *** [constants.o] Error 127 > make[1]: Leaving directory > `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/objp' > make: *** [post] Error 2 > boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make > mpi=openmpi MPIdir=/home/gajjar/src all -f makefile_ol > make: makefile_ol: No such file or directory > make: *** No rule to make target `makefile_ol'. ?Stop. > boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make > mpi=openmpi MPIdir=/home/gajjar/src all -f makefile > make: makefile: No such file or directory > make: *** No rule to make target `makefile'. ?Stop. > boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make > mpi=openmpi MPIdir=../src all -f makefile > make: makefile: No such file or directory > make: *** No rule to make target `makefile'. ?Stop. > boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ > > * > Please help me to solved. Thank you in advance. > > -- > Mourad BOUJNAHPhD Student in?laboratory of magnetism and physics of high > energy > Faculty of Sciences in Rabat - Morocco > Tel:?+212?677316706 > Email: boujnah.mourad at gmail.com > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > >
[Pw_forum] Wannier90 for DMFT
Dear Ari, I now that the Intel Fortran compiler (mpi) is for the parallel version but i don't have it. i will tried this change. Friendly. 2013/12/17 Ari P Seitsonen > > Dear Mourad, > > The error message is: > > > make[1]: mpiifort: Command not found >> > > This is the parallel version of the Intel Fortran compiler suite; do you > have it or not? If not, you could try changing into 'mpif90' (if this one > uses 'gfortran' instead, you should do 'make clean' first and also change > 'ifort' into 'gfortran').. > > Greetings from Zurich, > >apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > > On Tue, 17 Dec 2013, mourad boujnah wrote: > > Dear users and developers, >> >> I want to install the Wannier90 package but i get the following error. >> >> >> *** >> boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ cp >> ./config/make.sys.ifort ./make.sys >> boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make >> (cd ./src/obj && make -f ../Makefile.2 serialobjs) >> make[1]: Entering directory `/home/boujnah/T?l?chargements/espresso-5.0. >> 2/wannier90-2.0.0/src/obj' >> ifort -O2 -c ../constants.F90 >> ifort -O2 -c ../io.F90 >> ifort -O2 -c ../utility.F90 >> ifort -O2 -c ../parameters.F90 >> ifort -O2 -c ../hamiltonian.F90 >> ifort -O2 -c ../overlap.F90 >> ifort -O2 -c ../kmesh.F90 >> ifort -O2 -c ../disentangle.F90 >> ifort -O2 -c ../wannierise.F90 >> ifort -O2 -c ../plot.F90 >> ifort -O2 -c ../transport.F90 >> make[1]: Leaving directory `/home/boujnah/T?l?chargements/espresso-5.0. >> 2/wannier90-2.0.0/src/obj' >> (cd ./src/obj && make -f ../Makefile.2 wannier) >> make[1]: Entering directory `/home/boujnah/T?l?chargements/espresso-5.0. >> 2/wannier90-2.0.0/src/obj' >> ifort ../wannier_prog.F90 -O2 constants.o io.o utility.o parameters.o >> hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o >> transport.o -L/opt/intel/mkl/lib/intel64 >> -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -o >> ../../wannier90.x >> make[1]: Leaving directory `/home/boujnah/T?l?chargements/espresso-5.0. >> 2/wannier90-2.0.0/src/obj' >> (cd ./src/objp && make -f ../Makefile.2 post) >> make[1]: Entering directory `/home/boujnah/T?l?chargements/espresso-5.0. >> 2/wannier90-2.0.0/src/objp' >> mpiifort -DMPI -O2 -c ../constants.F90 >> make[1]: mpiifort: Command not found >> make[1]: *** [constants.o] Error 127 >> make[1]: Leaving directory `/home/boujnah/T?l?chargements/espresso-5.0. >> 2/wannier90-2.0.0/src/objp' >> make: *** [post] Error 2 >> boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make >> mpi=openmpi MPIdir=/home/gajjar/src all -f makefile_ol >> make: makefile_ol: No such file or directory >> make: *** No rule to make target `makefile_ol'. Stop. >> boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make >> mpi=openmpi MPIdir=/home/gajjar/src all -f makefile >> make: makefile: No such file or directory >> make: *** No rule to make target `makefile'. Stop. >> boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make >> mpi=openmpi MPIdir=../src all -f makefile >> make: makefile: No such file or directory >> make: *** No rule to make target `makefile'. Stop. >> boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ >> >> >> * >> Please help me to solved. Thank you in advance. >> >> -- >> Mourad BOUJNAHPhD Student in laboratory of magnetism and physics of high >> energy >> >> Faculty of Sciences in Rabat - Morocco >> Tel: +212 677316706 >> Email: boujnah.mourad at gmail.com >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mourad at gmail.com **"Research is to see what everybody else has seen, and to think what nobody else has thought"* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/462b8044/attachment.html
[Pw_forum] Wannier90 for DMFT
Dear users and developers, I want to install the Wannier90 package but i get the following error. *** boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ cp ./config/make.sys.ifort ./make.sys boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make (cd ./src/obj && make -f ../Makefile.2 serialobjs) make[1]: Entering directory `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' ifort -O2 -c ../constants.F90 ifort -O2 -c ../io.F90 ifort -O2 -c ../utility.F90 ifort -O2 -c ../parameters.F90 ifort -O2 -c ../hamiltonian.F90 ifort -O2 -c ../overlap.F90 ifort -O2 -c ../kmesh.F90 ifort -O2 -c ../disentangle.F90 ifort -O2 -c ../wannierise.F90 ifort -O2 -c ../plot.F90 ifort -O2 -c ../transport.F90 make[1]: Leaving directory `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' (cd ./src/obj && make -f ../Makefile.2 wannier) make[1]: Entering directory `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' ifort ../wannier_prog.F90 -O2 constants.o io.o utility.o parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o transport.o -L/opt/intel/mkl/lib/intel64 -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -o ../../wannier90.x make[1]: Leaving directory `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/obj' (cd ./src/objp && make -f ../Makefile.2 post) make[1]: Entering directory `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/objp' mpiifort -DMPI -O2 -c ../constants.F90 make[1]: mpiifort: Command not found make[1]: *** [constants.o] Error 127 make[1]: Leaving directory `/home/boujnah/T?l?chargements/espresso-5.0.2/wannier90-2.0.0/src/objp' make: *** [post] Error 2 boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make mpi=openmpi MPIdir=/home/gajjar/src all -f makefile_ol make: makefile_ol: No such file or directory make: *** No rule to make target `makefile_ol'. Stop. boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make mpi=openmpi MPIdir=/home/gajjar/src all -f makefile make: makefile: No such file or directory make: *** No rule to make target `makefile'. Stop. boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ make mpi=openmpi MPIdir=../src all -f makefile make: makefile: No such file or directory make: *** No rule to make target `makefile'. Stop. boujnah at boujnah:~/T?l?chargements/espresso-5.0.2/wannier90-2.0.0$ * Please help me to solved. Thank you in advance. -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mourad at gmail.com **"Research is to see what everybody else has seen, and to think what nobody else has thought"* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/11dbd3cd/attachment.html
[Pw_forum] Phonon dispersion with LO-TO splitting in teragonal system
-- Forwarded message -- From: Kondaiah Samudrala <konda.phys...@gmail.com> Date: Tue, Dec 17, 2013 at 6:49 PM Subject: Phonon dispersion with LO-TO splitting To: pw_forum-owner at pwscf.org, pw_forum at pwscf.org, pw_forum-request at pwscf.org Dear all, I am phonon dispersion for teragonal system to check insulator to metal transition. At gamma point frequencies, I did not get any imaginary frequencies in asr.out file, where as in complete phonon dispersion I got imaginary frequencies and sudden shifts in high symmetry directions. I am bit confused and croos check my i/p. Below I attached the i/p and o/p of calculations AB2.asr.out : Reading Dynamical Matrix from file AB2.dynG ...Force constants read ...epsilon and Z* read A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.273227 for Clausius-Mossotti correction 21.4100690.000.00 0.00 21.4100690.00 0.000.00 18.627445 IR activities are in (D/A)^2/amu units # mode [cm-1][THz] IR 1 0.000.0. 2 0.000.0. 3 0.000.0. 4257.237.71162.1831 5257.237.71162.1831 6412.71 12.37270. 7412.71 12.37270. 8539.77 16.1819 24.4707 9620.07 18.58910. DYNMAT : 0.00s CPU 0.03s WALL This run was terminated on: 22:47:55 16Dec2013 =--= JOB DONE. =--= AB2.ph.in phonons at Full prefix='AB2', fildyn='AB2.dyn', tr2_ph=1.0d-16, outdir='./tmp' ldisp=.true., nq1=4, nq2=4, nq3=4 / My lattice parameters are a= 3.4 and c=6.1 \AA . Pls correct me If I did any wrong... One more doubt is.. How to include LO-TO splitting in Complete phonon dispersion I am doing Insulator to metal transition, and metal did not contains LO-TO splitting. So, I check LO-TO changes at transition pressure and the same I want to compare with ambient pressure . Looking for favorable reply and Thanks in advance... with regards S. Appalakondaiah Research scholar University of Hyderabad Hyderabad India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/1e3bd72c/attachment.html
[Pw_forum] Problem with QE 4.2.1 and AMD Opteron 6200 / 6300
Em 12-12-2013 08:20, Ivan Girotto escreveu: > Dear Fabricio, > > I reckon there is some inconsistency in the results you are obtaining. > The AMD 6380 is a 16-core model. I'm wondering how do you map the > process affinity while running on 8 cores. > Without controlling such mapping you can obtain substantial performance > variation at each execution. > Indeed, cache memory and FPU are shared among a given set of cores and > the increasing concurrency on shared resources goes along with a > degradation of the performances. I tried using 'taskset' and 'hwloc-bind' , and the results were *worse* than without any of them. binary 1 : intel 13.2 + mkl 11.0 + openmpi 1.6.5 / 8 cores binary 2: gfortran 4.6 + openblas 0.2.8 + openmpi 1.6.5 / 8 cores binary 1 time = 1h8m binary 2 time = 46m57.62s binary 1 with hwloc = 1h22m binary 2 with hwloc = 56m40.50s binary 1 with taskset = 2h27m binary 2 with taskset = 1h48m As I understand it, they're creating an overhead to the execution, which I'm sure is not the intent of them both. > The AMD 6380 also supports the AVX instruction set extension for vector > operations at 256bit. Does your O.S. support that too? > Compile a simple source with -mavx and see whether you can run it. Or > check if the "avx" flag is present in your /proc/cpuinfo. I tried it too, but still wasn't enough to make binary 1 faster. I'm not sure what to make of these results. Any clues ? TIA, Fabricio
[Pw_forum] Problem with QE 4.2.1 and AMD Opteron 6200 / 6300
Em 12-12-2013 08:20, Ivan Girotto escreveu: > Dear Fabricio, > > I reckon there is some inconsistency in the results you are obtaining. > The AMD 6380 is a 16-core model. I'm wondering how do you map the > process affinity while running on 8 cores. > Without controlling such mapping you can obtain substantial performance > variation at each execution. > Indeed, cache memory and FPU are shared among a given set of cores and > the increasing concurrency on shared resources goes along with a > degradation of the performances. I tried using 'taskset' and 'hwloc-bind' , and the results were *worse* than without any of them. binary 1 : intel 13.2 + mkl 11.0 + openmpi 1.6.5 / 8 cores binary 2: gfortran 4.6 + openblas 0.2.8 + openmpi 1.6.5 / 8 cores binary 1 time = 1h8m binary 2 time = 46m57.62s binary 1 with hwloc = 1h22m binary 2 with hwloc = 56m40.50s binary 1 with taskset = 2h27m binary 2 with taskset = 1h48m As I understand it, they're creating an overhead to the execution, which I'm sure is not the intent of them both. > The AMD 6380 also supports the AVX instruction set extension for vector > operations at 256bit. Does your O.S. support that too? > Compile a simple source with -mavx and see whether you can run it. Or > check if the "avx" flag is present in your /proc/cpuinfo. I tried it too, but still wasn't enough to make binary 1 faster. I'm not sure what to make of these results. Any clues ? TIA, Fabricio
[Pw_forum] Data from plot or curve
Code "ev.x" performs a fit with an equation of state: see PW/tools/ev.f90 P. On Tue, 2013-12-17 at 00:06 -0800, Elliot sarpong Menkah wrote: > Hello Everyone, > > > I'm making a convergence test to sample out the ideal lattice > parameter of a nickel bulk structure. > > > I want to know if you take the lattice prarameter from the curve by > inspection or your have to fit it and take the lattice parameter from > calculation. > > > I'm using xmgrace for the plot and using Quantum Espresso for the > work. > > > Thank you. > Regards, > > Elliot. > > > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational Material > Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717,+233-202-929-058 > > > Alt. Email: elliotsmenkah at gmail.com > elliotsmenkah at hotmail.com > > webpage: > http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] internal error, cannot bracket Ef
Dense grid:39223 G-vectors FFT dimensions: ( 216, 54, 100) Smooth grid: 8124 G-vectors FFT dimensions: ( 125, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 1020, 75) NL pseudopotentials 5.04 Mb ( 1020, 324) Each V/rho on FFT grid 17.80 Mb (1166400) Each G-vector array 0.30 Mb ( 39223) G-vector shells 0.15 Mb ( 20196) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix0.04 Mb ( 75, 75) Each <psi_i|beta_j> matrix 0.19 Mb (324, 75) Arrays for rho mixing 177.98 Mb (1166400, 10) writing wfc files to a dedicated directory Initial potential from superposition of free atoms starting charge 143.97359, renormalised to 144.0 Starting wfc are 264 atomic wfcs total cpu time spent up to now is 21.7 secs per-process dynamical memory: 132.0 Mb Self-consistent Calculation iteration # 1 ecut=70.00 Ry beta=0.80 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.8 total cpu time spent up to now is 65.9 secs total energy = 31516.38208631 Ry Harris-Foulkes estimate = 31476.13294564 Ry estimated scf accuracy< 114.99297619 Ry iteration # 2 ecut=70.00 Ry beta=0.80 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 3.5 negative rho (up, down): 0.100E+00 0.000E+00 total cpu time spent up to now is 78.7 secs total energy = 31524.18543841 Ry Harris-Foulkes estimate = 31510.98770742 Ry estimated scf accuracy< 26.19835839 Ry iteration # 3 ecut=70.00 Ry beta=0.80 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 4.7 %% Error in routine efermig (1): internal error, cannot bracket Ef %% stopping ... Regards, Manu -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/12a02d7d/attachment.html
[Pw_forum] Anomalously low Born effective charges
Dear All, I am working on a compound in which few atoms have Born effective charge(BEC) values anomalously *smaller*. I know that Anomalously large Born dynamical charges in perovskite oxides are known to be indicators of their tendency to turn polar through cation off-centering. I wonder that is their any interpretation if the BECs are anomalously *smaller* and not larger than the ionic expectation. How should one understand that behavior? Many Thanks in Advance, Best regards, Abhishek Mishra TSU, JNCASR, Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/68fbbca4/attachment.html
[Pw_forum] Data from plot or curve
Dear Elliot, there is not much to explain. It goes trough the pw.x output and searches for "CELL_PARAMETERS" and parses the next three lines. Then it calculates the a,b and c cell parameters and the angles between them for each iteration, so you can monitor any of them along the relaxation. For using the script, just type: wget http://www.larrucea.eu/src/pw2cellvec chmod +x pw2cellvec pw2cellvec -h Regards Julen On Tue, Dec 17, 2013 at 12:56 PM, Elliot Menkah wrote: > Dear Julen, > > Thank you very much. > > I have checked out the link and and site. > > but i don't seem to really understand the scripting that has gone in there > since I'm not familiar with python. > > > I'm ready for you to run me through a step-wise process if you do not mind. > > Thanks a lot. > > > Regards, > > Elliot > > > > On 12/17/2013 11:29 AM, Julen Larrucea wrote: > > Dear Elliot, > If you run a vc-relax calculation, you can use this script here: > http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/ > > and monitoring the convergence graphically (as mentioned on the bottom of > the post), is as easy as typing (copy/pasting) this command from the output > directory: > echo "p '< pw2cellvec.py |grep au ' u 3 w l, '' u 5 w l" | gnuplot -persist > > Best regards > > Julen > > > > On Tue, Dec 17, 2013 at 9:06 AM, Elliot sarpong Menkah < > elliotsmenkah at yahoo.com> wrote: > >> Hello Everyone, >> >> I'm making a convergence test to sample out the ideal lattice parameter >> of a nickel bulk structure. >> >> I want to know if you take the lattice prarameter from the curve by >> inspection or your have to fit it and take the lattice parameter from >> calculation. >> >> I'm using xmgrace for the plot and using Quantum Espresso for the work. >> >> Thank you. >> Regards, >> >> Elliot. >> >> Elliot Sarpong Menkah >> Graduate Student - Computational Chemistry / Computational Material >> Science. >> Theoretical and Computational Chemistry >> Dept. of Chemistry >> Kwame Nkrumah University of Science and Technology (KNUST), >> Private Mail Bag, >> Kumasi, >> Ghana. >> Mobile:+233-243-055-717,+233-202-929-058 >> >> >> Alt. Email: elliotsmenkah at gmail.com >> elliotsmenkah at hotmail.com >> >> webpage: >> http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754 >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > -- > Dr. Julen Larrucea > Postdoctoral researcher, > BCCMS, HMI Group, University of Bremen > Phone: +49 421 218 64582 > Fax: +49 421 218 64599 > http://www.larrucea.eu > > > > ___ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Elliot S. Menkah > Research Student - Computational Chemistry/ Computational Material Science > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah UNiversity of Sci. and Tech. > Kumasi > Ghana > > Tel: +233 243-055-717 > > Alt Email: elliotsmenkah at gmail.com > elliotsmenkah at hotmail.com > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, HMI Group, University of Bremen Phone: +49 421 218 64582 Fax: +49 421 218 64599 http://www.larrucea.eu -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/a31c2ff8/attachment.html
[Pw_forum] Data from plot or curve
Dear Elliot, If you run a vc-relax calculation, you can use this script here: http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/ and monitoring the convergence graphically (as mentioned on the bottom of the post), is as easy as typing (copy/pasting) this command from the output directory: echo "p '< pw2cellvec.py |grep au ' u 3 w l, '' u 5 w l" | gnuplot -persist Best regards Julen On Tue, Dec 17, 2013 at 9:06 AM, Elliot sarpong Menkah < elliotsmenkah at yahoo.com> wrote: > Hello Everyone, > > I'm making a convergence test to sample out the ideal lattice parameter of > a nickel bulk structure. > > I want to know if you take the lattice prarameter from the curve by > inspection or your have to fit it and take the lattice parameter from > calculation. > > I'm using xmgrace for the plot and using Quantum Espresso for the work. > > Thank you. > Regards, > > Elliot. > > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational Material > Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717,+233-202-929-058 > > > Alt. Email: elliotsmenkah at gmail.com > elliotsmenkah at hotmail.com > > webpage: > http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, HMI Group, University of Bremen Phone: +49 421 218 64582 Fax: +49 421 218 64599 http://www.larrucea.eu -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/c27fef14/attachment.html
[Pw_forum] Data from plot or curve
Dear Julen, Thank you very much. I have checked out the link and and site. but i don't seem to really understand the scripting that has gone in there since I'm not familiar with python. I'm ready for you to run me through a step-wise process if you do not mind. Thanks a lot. Regards, Elliot On 12/17/2013 11:29 AM, Julen Larrucea wrote: > Dear Elliot, > If you run a vc-relax calculation, you can use this script here: > http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/ > > and monitoring the convergence graphically (as mentioned on the bottom > of the post), is as easy as typing (copy/pasting) this command from > the output directory: > echo "p '< pw2cellvec.py |grep au ' u 3 w l, '' u 5 w l" | gnuplot > -persist > > Best regards > >Julen > > > > On Tue, Dec 17, 2013 at 9:06 AM, Elliot sarpong Menkah > mailto:elliotsmenkah at yahoo.com>> wrote: > > Hello Everyone, > > I'm making a convergence test to sample out the ideal lattice > parameter of a nickel bulk structure. > > I want to know if you take the lattice prarameter from the curve > by inspection or your have to fit it and take the lattice > parameter from calculation. > > I'm using xmgrace for the plot and using Quantum Espresso for the > work. > > Thank you. > Regards, > > Elliot. > > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational > Material Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717 <tel:%2B233-243-055-717>,+233-202-929-058 > > > Alt. Email: elliotsmenkah at gmail.com <mailto:elliotsmenkah at gmail.com> > elliotsmenkah at hotmail.com <mailto:elliotsmenkah at hotmail.com> > > webpage: > > http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > -- > Dr. Julen Larrucea > Postdoctoral researcher, > BCCMS, HMI Group, University of Bremen > Phone: +49 421 218 64582 > Fax: +49 421 218 64599 > http://www.larrucea.eu > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: elliotsmenkah at gmail.com elliotsmenkah at hotmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/b6bf4e34/attachment.html
[Pw_forum] 3D electron bands structure
Dear All
Hi,
I would like to know that is it possible to calculate the whole BZ electron
dispersion relation by QE according to following?
I will deeply appreciate you if answer my question.
Best Regard,
calculation = 'bands',
restart_mode = 'from_scratch',
pseudo_dir = './pseudo/',
outdir = './tmp/',
prefix = 'slg',
/
ibrav = 4,
a = 2.439,
c = 10
nat = 2,
ntyp = 1,
ecutwfc = 40,
nosym=.TRUE.
noinv=.TRUE.
/
/
ATOMIC_SPECIES
C 12.0107 C.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.3 0.6 0.5
C 0.6 0.3 0.5
K_POINTS {automatic}
42 42 1 0 0 0
~
Pourya Ayria
Pouryaayria at gmail.com
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[Pw_forum] Data from plot or curve
Hello Everyone, I'm making a convergence test to sample out the ideal lattice parameter of a nickel bulk structure. I want to know if you take the lattice prarameter from the curve by inspection or your have to fit it and take the lattice parameter from calculation. I'm using xmgrace for the plot and using Quantum Espresso for the work. Thank you. ?Regards, Elliot. Elliot Sarpong Menkah Graduate Student - Computational Chemistry / Computational Material Science. Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah University of Science and Technology (KNUST), Private Mail Bag, Kumasi, Ghana. Mobile:+233-243-055-717,+233-202-929-058 Alt. Email: elliotsmenkah at gmail.com ??? ??? ??? ??? elliotsmenkah at hotmail.com webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/5fb80f7e/attachment.html
