[Pw_forum] Clarification on idir and awin in average.f90
Dear all, I would like to make sure whether I am using these parameters correctly. I know that idir is the fixed index which defines the planes of the planar average. I also know that awin is the size of the window for macroscopic averages. However, I do not quite understand what is meant by these two statements. In the tetragonal lattice, it appears that idir=3 takes the average of planes that are perpendicular to the vector that has length = a. And that idir = 1 takes the average of planes that are perpendicular to the vector that has length = c. Is this correct? And does it follow the same logic in other lattices? Lastly, does awin refer to the area of the plane? Or does it refer to the thickness of the plane? Thank you in advance, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Clarification on idir and awin in average.f90
> On 18 May 2016, at 09:54, Dae Kwang Jun wrote: > > Dear all, > > I would like to make sure whether I am using these parameters correctly. I > know that idir is the fixed index which defines the planes of the planar > average. I also know that awin is the size of the window for macroscopic > averages. > > However, I do not quite understand what is meant by these two statements. In > the tetragonal lattice, it appears that idir=3 takes the average of planes > that are perpendicular to the vector that has length = a. And that idir = 1 > takes the average of planes that are perpendicular to the vector that has > length = c. Is this correct? idir=3 means that the planar average is performed within planes defined by a1 and a2 (first two Bravais lattice vectors). So, in the case of the tetragonal lattice, ibrav=6, you have v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a) so idir=3 just means planar average within planes parallel to xy. > And does it follow the same logic in other lattices? the logic is that explained above > Lastly, does awin refer to the area of the plane? Or does it refer to the > thickness of the plane? Neither. awin is the size of the macroscopic average. Once the planar average has been performed, you are left with a function of a single variable, say f(z) (in the above example, for tetragonal lattice and idir=3). f might describe an electrostatic potential, charge density of any other three-dimensional field associated to your system. It turns out that usually f(z) does show microscopic oscillations, for example in the case of the electrostatic potential you will see alternating maxima and minima in correspondence of lattice planes or vacuum space between them. You might want to get rid of such macroscopic oscillations, that might be useful for example in work function calculations, were you want to define a “constant” reference level of the potential within your structure. In this case you fix awin to the distance between lattice planes (similar to average a sin(z) over a period), that almost eliminates all the oscillations in the bulk part of the structure. Beware: if I well remember, awin is in atomic units (check if this is correct). > > Thank you in advance, > > Dae Kwang Jun Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] bilayer graphene band structure
> On 17 May 2016, at 19:28, rojib raj wrote: > > dear altruists, > while finding band structure for bilayer graphene, I used "ibrav=4" > now can somebody tell me why we use the value of ibrav =4 ??? > I think this value indicates 3D structure of graphene which is actually > graphite not graphene.it would be helpful if somebody could explain > this... > > thanks in advance... > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Dear someone, ibrav=4 corresponds to an hexagonal lattice. You use it to describe the graphite structure. However, if you want to study n-layer graphene, being Quantum-ESPRESSO based on plane waves, you must define a lattice even if the system is not periodic in all three dimensions. That means that, in the case of graphene, you define an hexagonal lattice with the graphene lattice constant in the x-y plane and with a c axis such that two periodic replicas of the graphene sheet a sufficiently far from each other that they do not interact. That is usually referred to as supercell. I think you can find, even in the quantum-espresso web site, tutorials and presentations that explain, among the others, the concept of supercell. Users are, usually, kindly requested to sign their posts on this forum, including affiliation. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] about convergence issue for Iridium
Dear All, Recently I am working on Iridium based sample(CaIrO3).But the problem is about convergence issue.It is taking 100 iteration by default .so obviously it is wrong.I am using Full Relativistic Pseudopotential for Ir.I have tried with different mixing bita from .1 to .7 but the problems remain same. If any kind of suggestion is there,then please inform me . Thanking you, Suman Sardar ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Phonon calculations for functionalized frequencies.
Dear Gangotri Dey > "Error in routine phq_readin (1): > no elec. field with metals" You are probably using occupations=smearing in your pw.x calculations. If I remember well, the ph.x code stops and complains because it is not able to perform IR and Raman calculations on what could be a "metal", even it is not necessarily a real metal. Use occupations=fixed, instead. HTH Giuseppe Quoting gangotri dey : > Hello! > > I am trying to extract the IR and Raman frequencies of my functionalized > frequencies. I have successfully done my geometry relaxation. However, when > I am doing the Phonon calculations it shows me this problem, > > "Error in routine phq_readin (1): > no elec. field with metals" > > I do not understand the reason for this problem. If anyone has some idea, > it will be highly appreciated. > > > *Thank you* > > *Gangotri Dey* -- - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] gipaw.x
Thanks you. I will look into this examples Manuel 2016-05-13 8:28 GMT-03:00 Davide Ceresoli : > Dear Manuel, > you can find info, examples and postprocessing > options at: http://www.cecam.org/workshop-0-868.html > > Best, > D. > > On 05/12/2016 09:14 PM, Manuel Otero wrote: > > Hello > > I'm trying to obtain the NMR spectrum of ethanol using the gipaw.x > program. I > > managed to install gipaw.x in the espresso-5.4.0 version. I think it is > working > > fine. But I can not find any tutorial that explains how to extract the > spectrum > > from the output file. > > > > My input is: > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] patches for configure script
Hello developers, Here are a some more patches, for the configure script. David Strubbe MIT There is simply a mistaken comment in configure.ac. --- install/configure.ac.orig 2016-04-21 13:55:47.0 -0400 +++ install/configure.ac2016-04-21 13:56:05.0 -0400 @@ -36,7 +36,7 @@ # Check environ... X_AC_QE_ENVIRON() -# Checking MPIF90... +# Checking CC... X_AC_QE_CC() # Checking FFTW pointers... In the F90 macro, it would be wise to perform a simple test of whether the Fortran compiler can do preprocessing, rather than only guessing whether it can. (The guess for what the appropriate flags are is still used.) This will catch cases where the guesses in the configure script end up being wrong (e.g. a new compiler version changed flags or something), and allow the user to set appropriate flags in F90FLAGS for cpp for compilers (or compiler names) that the configure script does not recognize. --- install/m4/x_ac_qe_f90.m4.orig 2016-04-21 14:04:19.0 -0400 +++ install/m4/x_ac_qe_f90.m4 2016-04-21 14:56:02.0 -0400 @@ -306,6 +306,18 @@ test_fflags="`echo $f90flags | sed 's/\$([[^)]]*)//g'`" fi +AC_MSG_CHECKING([whether the Fortran compiler can perform preprocessing]) +acx_save_FCFLAGS="$FCFLAGS" +FCFLAGS="$F90FLAGS" +AC_LANG_PUSH(Fortran) +AC_COMPILE_IFELSE( AC_LANG_PROGRAM( [], [ +#define SUBSTME integer +SUBSTME :: ii + ]), + [have_cpp=1; AC_MSG_RESULT([yes])],[have_cpp=0; AC_MSG_RESULT([no])]) +AC_LANG_POP(Fortran) +FCFLAGS="$acx_save_FCFLAGS" + AC_SUBST(pre_fdflags) AC_SUBST(f90flags) AC_SUBST(fflags) In the MPIF90 macro, removing FC from the unset cache avoids this odd output of configure: checking whether /opt/local/bin/mpif90-mpich-mp accepts -g... yes checking for Fortran flag to compile .f90 files... none checking for /opt/local/bin/mpif90-mpich-mp... no checking whether we are using the GNU Fortran compiler... no checking whether accepts -g... no configure: WARNING: MPIF90 not found: using MPIF90 anyway setting F90... /opt/local/bin/mpif90-mpich-mp setting MPIF90... /opt/local/bin/mpif90-mpich-mp which in config.log is revealed to be due to the fact that the script is refusing to accept a full path to an executable, and insisting on searching for the given name in the bin directories. configure:3111: checking for /opt/local/bin/mpif90-mpich-mp test -f "/opt/local/bin//opt/local/bin/mpif90-mpich-mp" && test -x "/opt/local/bin//opt/local/bin/mpif90-mpich-mp"; test -f "/opt/local/sbin//opt/local/bin/mpif90-mpich-mp" && test -x "/opt/local/sbin//opt/local/bin/mpif90-mpich-mp"; test -f "/opt/local/bin//opt/local/bin/mpif90-mpich-mp" && test -x ... configure:3142: result: no () This change will make it easier for users to specify a particular full pathname, e.g. if there are multiple "mpif90" executables on the system from different compilers or MPI implementations. --- install/m4/x_ac_qe_mpif90.m4.orig 2016-04-21 13:58:16.0 -0400 +++ install/m4/x_ac_qe_mpif90.m42016-04-21 13:58:48.0 -0400 @@ -110,7 +110,7 @@ mpif90=$f90 else # clear cached values (not sure when and why this is needed) -unset FC ac_cv_prog_ac_ct_FC ac_cv_fc_compiler_gnu ac_cv_prog_fc_g +unset ac_cv_prog_ac_ct_FC ac_cv_fc_compiler_gnu ac_cv_prog_fc_g if test "$mpif90" = "" ; then mpif90="$try_mpif90 $f90" AC_PROG_FC($mpif90) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] What are the return vaules of quantum espresso under different circumstaces
Dear all, I want to write a script that would automatically restart a job if maximum time limit has reached for that I need to now what is value returned to the operating system by pw.x once the time limit has exceeded. Thanks, Sayan -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] What are the return vaules of quantum espresso under different circumstaces
Currently, 255, at least for PWscf: ! SUBROUTINE run_pwscf ( exit_status ) ! ! ! ... Run an instance of the Plane Wave Self-Consistent Field code ! ... MPI initialization and input data reading is performed in the ! ... calling code - returns in exit_status the exit code for pw.x, ! ... returned in the shell. Values are: ! ... * 0: completed successfully ! ... * 1: an error has occurred (value returned by the errore() routine) ! ... * 2-127: convergence error ! ... * 2: scf convergence error ! ... * 3: ion convergence error ! ... * 128-255: code exited due to specific trigger ! * 255: exit due to user request, or signal trapped, ! or time > max_seconds ! ... (note: in the future, check_stop_now could also return a value ! ... to specify the reason of exiting, and the value could be used ! .. to return a different value for different reasons) On Wed, May 18, 2016 at 7:05 PM, wrote: > Dear all, > I want to write a script that would automatically restart a job if maximum > time limit has reached for that I need to now what is value returned to > the operating system by pw.x once the time limit has exceeded. > Thanks, > Sayan > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Hybrid XC Functional
Dear all QE users and developers, I want to run my simulations using hybrid functional however, I don't know how to specify it in my input file. Any help would be thoroughly appreciated. Best, Amir M. Mofrad University of Missouri ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Clarification on idir and awin in average.f90
Dear Giovanni Cantele, Thank you once again. Also, there seems to be a typo in the example for workfunctions in PP/examples. The example states that the workfunction calculation is for Al100. However, its idir is set to 3. I think it should be Al001 instead. Lastly, I will check the units and put them here later. Sincerely, Dae Kwang Jun On Wed, May 18, 2016 at 4:54 PM, Dae Kwang Jun wrote: > Dear all, > > I would like to make sure whether I am using these parameters correctly. I > know that idir is the fixed index which defines the planes of the planar > average. I also know that awin is the size of the window for macroscopic > averages. > > However, I do not quite understand what is meant by these two statements. > In the tetragonal lattice, it appears that idir=3 takes the average of > planes that are perpendicular to the vector that has length = a. And that > idir = 1 takes the average of planes that are perpendicular to the vector > that has length = c. Is this correct? And does it follow the same logic in > other lattices? Lastly, does awin refer to the area of the plane? Or does > it refer to the thickness of the plane? > > Thank you in advance, > > Dae Kwang Jun > > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
