[Pw_forum] some band parities absent at bands.x output
Dear QE users, I am working on a 2D system which has inversion symmetry (I also checked the scf output). I wanted to see the parities of the bands at the time reversal invariant momenta (TRIM) points by using lsym = .true. in the input of bands.x. I found that some of the parities are not written (*'?' marks*) at the output e.g. I am attaching the result for the \Gamma point of the Brillouin zone: ** xk=( 0.0, 0.0, 0.0 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -Ei -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 -E -1 i 2 -i -2 Band symmetry, C_i (-1)double point group: e( 1 - 2) =-26.22720 eV 2 --> 2 G_2+ e( 3 - 4) =-26.22052 eV 2 --> 2 G_2- e( 5 - 6) =-26.16497 eV 2 --> 2 G_2+ e( 7 - 8) =-26.15690 eV 2 --> 2 G_2- e( 9 - 10) =-25.65055 eV 2 --> 2 G_2+ e( 11 - 12) =-25.64216 eV 2 --> 2 G_2- e( 13 - 14) =-25.61619 eV 2 --> 2 G_2+ e( 15 - 16) =-25.60915 eV 2 --> 2 G_2- e( 17 - 18) =-25.56476 eV 2 --> 2 G_2+ e( 19 - 20) =-25.55818 eV 2 --> 2 G_2- e( 21 - 22) =-19.83112 eV 2 --> 2 G_2+ e( 23 - 24) =-19.82338 eV 2 --> 2 G_2- *e( 25 - 26) =-17.12502 eV 2 --> ? e( 27 - 28) = -17.12324 eV 2 --> ? e( 29 - 30) =-17.09245 eV 2 --> ? e( 31 - 32) =-17.09133 eV 2 --> ?* e( 33 - 34) =-12.20984 eV 2 --> 2 G_2+ e( 35 - 36) =-12.0 eV 2 --> 2 G_2- e( 37 - 38) =-10.28999 eV 2 --> 2 G_2+ e( 39 - 40) = -8.62971 eV 2 --> 2 G_2- e( 41 - 42) = -8.6 eV 2 --> 2 G_2+ e( 43 - 44) = -8.20903 eV 2 --> 2 G_2- e( 45 - 46) = -8.13155 eV 2 --> 2 G_2+ e( 47 - 48) = -8.11535 eV 2 --> 2 G_2- e( 49 - 50) = -6.09122 eV 2 --> 2 G_2+ e( 51 - 52) = -5.86160 eV 2 --> 2 G_2- e( 53 - 54) = -4.79659 eV 2 --> 2 G_2+ e( 55 - 56) = -4.75627 eV 2 --> 2 G_2- e( 57 - 58) = -4.72655 eV 2 --> 2 G_2+ e( 59 - 60) = -4.67253 eV 2 --> 2 G_2- e( 61 - 62) = -4.65292 eV 2 --> 2 G_2+ e( 63 - 64) = -4.62364 eV 2 --> 2 G_2- e( 65 - 66) = -3.53630 eV 2 --> 2 G_2+ e( 67 - 68) = -3.37897 eV 2 --> 2 G_2+ e( 69 - 70) = -3.37099 eV 2 --> 2 G_2- e( 71 - 72) = -3.26680 eV 2 --> 2 G_2- e( 73 - 74) = -3.15149 eV 2 --> 2 G_2+ e( 75 - 76) = -2.28433 eV 2 --> 2 G_2- e( 77 - 78) = -2.20095 eV 2 --> 2 G_2+ e( 79 - 80) = -0.88842 eV 2 --> 2 G_2+ e( 81 - 82) = 0.19215 eV 2 --> 2 G_2- e( 83 - 84) = 1.70887 eV 2 --> 2 G_2- ** I want to understand why some of the parities were no written. Any help in this regards would be highly appreciated. Thanks in advance! best regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Phonon parallel processing
Dear all, I am currently performing phonon calculation of 2D materal (10 atoms per unit cell) with QE using dense q-point (6*6*1) mesh. The problem is I cannot run these calculations with large no. of processors (right now I am running on 32 processors and it is taking a lot of time), as then the code complains that it cannot divide the wave function in so many processors. I was wondering if one can parallelise on the basis of q-points or by no. of irreducible representations. I would really appreciate any suggestion in this regard. Thanks in advance. best regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] trend in HOMO-LUMO energies
Dear all, this is a question about the reliability of the trend in HOMO-LUMO energies produced by GGA calculation. I know the absolute HOMO-LUMO energies produced by GGA cannot be trusted. Let us assume a model system where I have a set of clusters of different sizes and an adsorbate molecule. I want to compare the HOMO-LUMO energies of the molecule and the cluster with respect to vacuum (before the adsorbate gets attached to the cluster to get an idea of the charge transfer beforehand.) Now, my question is, would GGA be able to correctly produce the trend in the relative position of the adsorbate and cluster HOMO-LUMO energies (wrt vacuum) as we increase the cluster size? If not, what are the possible choices to get a correct trend? I appreciate any help in this regard. Thanks in advance. best, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] norm conserving fully relativistic pseudopotentials needed
Dear Peter Scherpelz, thank you very much for the suggestion. Yes I am testing the PP before use. thanks and regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] norm conserving fully relativistic pseudopotentials needed
Dear all, I have found the required pseudopotentials from the PS-library-0.3.1. thanks, Rajdeep On Fri, Oct 30, 2015 at 9:39 AM, Rajdeep Banerjee wrote: > Dear all, > I would be very happy if anyone can direct me to a repository > with fully relativistic norm-conserving pseudopotentials (especially I am > looking for Ge, C and F). > > > thanks and regards, > -- > Rajdeep Banerjee > PhD student > JNCASR, Bangalore > India > -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] norm conserving fully relativistic pseudopotentials needed
Dear all, I would be very happy if anyone can direct me to a repository with fully relativistic norm-conserving pseudopotentials (especially I am looking for Ge, C and F). thanks and regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Error in routine d_matrix_so (Paolo Giannozzi)
Dear Prof. Paolo Giannozzi, thank you very much for pointing it out. I will check with different ecutwfc and let you know. Thanks again! Regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Error in routine d_matrix_so
Dear all, I tried to run pdos calculation in my system with spin-orbit coupling, in espresso-5.1.1, 5.1.2 and 5.2.0 but got the same error, i.e. Calling projwave_nc % % Error in routine d_matrix_so (5): D_S (j=1/2) for this symmetry operation is not unitary %% stopping .. If anyone has any idea how to resolve the issue, please share. I have attached the input files so that one can reproduce the error. thanks and regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India alat-8.64570_strain-0.05_pdos.in Description: Binary data alat-8.64570_strain-0.05_nscf.in Description: Binary data alat-8.64570_strain-0.05_scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Error in routine d_matrix_so
Dear Prof. Paolo Giannozzi, ok, I'll run it in espresso-5.1.1 and get back to you. Thanks and regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Error in routine d_matrix_so
Dear Prof. Lorenzo Paulatto, I was trying to run projected density of states from an nscf calculation with spin-orbit included and I am getting the following error: Calling projwave_nc %% Error in routine d_matrix_so (5): D_S (j=1/2) for this symmetry operation is not unitary %% stopping ... I looked at a previous discussion with you at pw_forum in http://qe-forge.org/pipermail/pw_forum/2012-June/098763.html where you have suggested to increase eps and print out capel in d_matrix_so.f90 . So I have done that and the capel value in my case is 1.3756250103975467, which is quite large. I am running it on espresso-5.0.1 and am attaching the scf, nscf and pdos inputs so that one can reproduce the error. It would be very helpful for me if you can suggest anything to resolve this issue. Thanks in advance, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India alat-8.64570_strain-0.05_scf.in Description: Binary data alat-8.64570_strain-0.05_pdos.in Description: Binary data alat-8.64570_strain-0.05_nscf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Spin orbit projwfc error
Dear all, I was trying to run projected density of states from an nscf calculation with spin-orbit included and I am getting the following error: Calling projwave_nc %% Error in routine d_matrix_so (5): D_S (j=1/2) for this symmetry operation is not unitary %% stopping ... I am running it on espresso-5.0.1 and I am attaching the scf, nscf and pdos inputs so that one can reproduce the error. Please help me if anyone has any idea on how to resolve the issue. (as far as I know the previous discussions on this issue in pw_forum doesn't reach any conclusive result. So I am asking again. Very sorry for repitition) Thanks amd regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India alat-8.64570_strain-0.05_scf.in Description: Binary data alat-8.64570_strain-0.05_pdos.out Description: Binary data alat-8.64570_strain-0.05_pdos.in Description: Binary data alat-8.64570_strain-0.05_nscf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] How to color RDG plots (plot_num = 19)
Dear all, does anyone know how to colorize the RDG plots(plot_num = 19) to show attractive or repulsive interactions? I tried plot_num = 20, but it gives the colored charge density, not the lenticular structures of nonbonding interactions. Thanks in advance, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] computation of parity of electronic wave function
Dear all, how can one check the parity of the electronic wave function at a particular k-point for the bands? This issue has once been answered here: "http://qe-forge.org/pipermail/pw_forum/2013-April/101477.html";, but may be due to my lack of experience, I couldn't understand it from the bands.x output. Can anyone clarify the point? Please help. Thanks in advance. -- Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] COOP analysis in QE?
Dear all, is there any way to do crystal orbital overlap population (COOP) analysis in quantum espresso? Thanks and regards, Rajdeep Banerjee PhD student JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Problem installing espresso-5.1
Dear all, I am facing error while installing espresso-5.1. Following are the steps I followed: ./configure --enable-parallel make all Following are the last lines of the error message: /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_F77_to_c_trans_comm.o): In function `BI_MPI_F77_to_c_trans_comm': ../../../../scalapack/BLACS/SRC/MPI/INTERNAL/BI_MPI_F77_to_c_trans_comm.c:(.text+0x6): undefined reference to `MPI_Comm_f2c' collect2: error: ld returned 1 exit status make[2]: *** [pw.x] Error 1 make[2]: Leaving directory `/home/rajdeep/soft/espresso-5.1/PW/src' make[1]: *** [pw] Error 1 make[1]: Leaving directory `/home/rajdeep/soft/espresso-5.1/PW' make: *** [pw] Error 1 (I have a 64-bit machine and a gfortran compiler) I can provide more information if you want. Please help. Thanks and regards, Rajdeep Banerjee PhD student JNCASR Bangalore, India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] stress calculation for 2-D materials in quantum espresso
Dear all, I have a few confusions regarding calculation of stress-strain relationship in quantum espresso for two-dimensional materials: 1. does the stress tensor calculated in quantum espresso for a two-dimensional material like graphene have unwanted contributions due to presence of vacuum region? If yes, how does one calculate an 'equivalent stress' removing those components? 2. Does dividing the stress components by (Z/d) where Z is the supercell length in z-direction and d is the layer thickness/ inter-layer spacing will help in any way? 3. because for 2-D materials stress is in N/m, can one just multiply the components by the area of the unit cell corresponding to the strain to get the units right? Any help is highly appreciated. Thanks and regards, Rajdeep Banerjee PhD student JNCASR, Bangalore, India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] charge density difference plots between two strained structures (Paolo Giannozzi)
Dear Prof. P. Giannozzi, thanks a lot for the suggestion. I'll surely look into it. Thanks and regards, Rajdeep Banerjee PhD student JNCASR, Bangalore, India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] charge density difference plots between two strained structures
Dear all, how to generate charge density difference plots (3D) for a system between two strain values(alat is different, because alat = (1+e)*a0 where e and a0 are strain and equilibrium lattice constants respectively), because the generated 3D grids will different for the above cases. Thanks and regards, Rajdeep Banerjee PhD student JNCASR, Bangalore, India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] spin-polarized band structure plots for SO coupling (nicvok)
Dear Nicki Frank Hinsche, thank you very much for your kind help. thanks and regards, Rajdeep Banerjee Rajdeep Banerjee PhD student Theoretical Sciences Unit JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] spin-polarized band structure plots for SO coupling
Dear all, how can I plot spin-polarized band structure (for spin up and spin down bands separately) for a calculation with spin orbit coupling? Thanks in advance. thanks and regards, Rajdeep Banerjee PhD student Theoretical Sciences Unit JNCASR, Bangalore India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] plotproj.x help needed
Dear all, I need to do some band projections to see which band has what percentage of an orbital. For that I believe I need to use the 'plotproj.x' program. I've read the previous discussions about this and also the plotproj.f90 starting desciption which goes as follows: The input of this program is: ! filename ! name of the file with the band eigenvalues ! filename1! name of the file with the projections ! fileout ! name of the output file where the bands are written ! threshold! see below ! ncri ! number of criterions for selecting the bands ! for each criterion ! first_atomic_wfc, last_atomic_wfc ! the band is selected if the !sum of the projections on !the atomic wavefunctions between !first_atomic_wfc and !last_atomic_wfc is larger than !threshold. The sum is done on !all criterions. My questions are: 1. How to select the threshold? 2. what are the criterions for 'ncri' / How to choose them ? 3. first_atomic_wfc, last_atomic_wfc - are these the file names of the wfcs written in pw,x 'outdir' ? 4. can anyone please send a sample input file for plotproj.x ? Thanks in advance, Rajdeep Banerjee PhD student JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140626/b6f1a4b0/attachment.html
[Pw_forum] how to judge movement of HOMO and LUMO
Dear Sclauzero Gabriele, Giuseppe Mattioli and Jos C. Conesa, thanks a lot for all the beautiful and valuable tricks and suggestions. I'll take a look and get back if any problem arises. Thanks and regards, Rajdeep Banerjee JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140606/38b55dc3/attachment.html
[Pw_forum] how to judge movement of HOMO and LUMO
Dear Prof. Marzari, thank you very much for all your suggestions and concerns. I'm really overwhelmed ! I've looked at work function calculation (thanks to the links you provided). Now, I have a monolayer of crystalline non-polar semiconductor material and I can calculate the planar and macroscopic averages for unstrained and strained cases. But I'm still a little bit confused about fixing the reference. Should I take macroscopic average of Hartree potential at vacuum as the reference ? I've thought about the following steps (in light of your previous explanation): 1. Do a bulk calculation and find out the macroscopic average 2. Do the strained monolayer and see where the macroscopic average sits with respect to vacuum level. But then I don't understand why do we need a bulk calculation if I can get the vacuum level (in sigle-layer) and can align it for all strain cases and refer the HOMO-LUMO directly to that ! I know I have a lot of doubts and I truly appreciate your patience and all your helpful suggestions. Thanks, Rajdeep Banerjee JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140605/c673c4a4/attachment.html
[Pw_forum] how to judge movement of HOMO and LUMO
Dear Sclauzero Gabriele, I looked at the paper you suggested ( http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.101.046405) where it was said that the "common reference level (phi) " is calculated as the "cell average of the local potential originating from the ionic pseudopotentials" which I guess can be calculated from the pseudopotentials used. Can you suggest any functional form for this calculation of phi ? or indicate how to generate it from the pseudopotentials used? As far as I understand, after defining phi, the CBM and VBM can be described by: CBM = Ec - phi VBM = Ev - phi where Ec and Ev are LUMO and HOMO respectively. Thank you very much for all the help. Rajdeep Banerjee JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140603/75f74ab3/attachment.html
[Pw_forum] how to judge movement of HOMO and LUMO
Dear Sclauzero Gabriele, thanks a lot for this helpful reference. I'll read up and try to find out the way and report back as soon as I can. Thanks and regards, Rajdeep Banerjee JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140603/ab832727/attachment.html
[Pw_forum] how to judge movement of HOMO and LUMO
Dear Prof. Nicola Marzari, thank you very much for your excellent suggestions. I'll surely look deep into the matter and report back to you as soon as I can. Thanks, Rajdeep Banerjee JNCASR Bangalore , India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140602/b905937f/attachment.html
[Pw_forum] how to judge movement of HOMO and LUMO
Dear all, I want to look at the movement of valence band maxima (VBM / HOMO) and conduction band minima (CBM/LUMO) of a semiconductor for different values of applied tensile strain. The problem is how to fix a reference point to look at such a movement? 1. I can put Fermi energy as reference ... but for a semiconductor it doesn't mean anything as long as its in the band gap 2. I can put VBM as Fermi level and take that as reference ... but then I won't see VBM movement 3. I can use mid-point between HOMO and LUMO ... but then both the band edges will shift by same amount 4. I can fix an arbitrary point in the band gap as reference and check the movement without any shift ... but I'm a bit sceptical about this chice though. Please advise. Thanks in advance. warmest regards, Rajdeep Banerjee JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140601/c580c171/attachment.html
[Pw_forum] pw2wannier.x error
Dear Giovanni Pizzi, thank you very much for all the help. I'll do as suggested. Thanks and regards, Rajdeep Banerjee JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/e8bf9bde/attachment.html
[Pw_forum] pw2wannier.x error
Dear Giovanni Pizzi, Thank you very much for your generous help. I think wannier90-2.0.0 is compatible with espresso-5.0.3. Can you please check the attached input and output files (Si_boltzmann.tar.gz ) to see if there's any discrepancy (as I'm just a beginner in wannier )Here's a step by step list of the things I did: 1. downloaded "espresso+PHonon-5.0.3.tar.gz" 2. unpacked: tar -zxvf espresso+PHonon-5.0.3.tar.gz 3. cd espresso-5.0.3 4. ./configure --enable-parallel 5. make pw 6. make pp I downloaded wannier90-2.0.0: 1. cp ./config/make.sys.gfort ./make.sys 2. make Then I ran the files in ./examples/example16/ >> path/espresso-5.0.3/bin/pw.x < Si.scf > Si.scf.out >> path/espresso-5.0.3/bin/pw.x < Si.nscf > Si.nscf.out >> pathforwannier2.0.0/wannier90.x -pp Si >> path/espresso-5.0.3/bin/pw2wannier90.x < Si.pw2wan > Si.pw2wan.out >> pathforwannier2.0.0/wannier90.x Si >> pathforwannier2.0.0/postw90.x Si All these were run in serial and parallel (except of course wannier90.x) without error. Thanks a lot. Rajdeep Banerjee JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/1ab32cfc/attachment-0001.html -- next part -- A non-text attachment was scrubbed... Name: Si_boltzmann.tar.gz Type: application/x-gzip Size: 2238235 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140527/1ab32cfc/attachment-0001.gz
[Pw_forum] pw2wannier.x error
Dear all,
I'm facing problems when running pw2wannier.x. It always shows
the following error regardless of a serial or parallel run :
/espresso-5.0.1/bin/pw2wannier90.x < Si.pw2wan > Si.pw2wan.out
Fatal error in PMPI_Bcast: Invalid buffer pointer, error stack:
PMPI_Bcast(1478): MPI_Bcast(buf=(nil), count=1, MPI_INTEGER, root=0,
MPI_COMM_WORLD) failed
PMPI_Bcast(1453): Null buffer pointer
For installation I followed the following instructions in
http://www.wannier.org/pwscf.html
"v5.0 and later You need one file: *pw2wannier90.f90*, which should be
copied to the "PP/src" directory of the QE distribution, replacing the file
of the same name that is already there. "
Then compiled using
make all
Please help.
Thanks,
Rajdeep Banerjee
JNCASR
Bangalore, India
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[Pw_forum] Possibility of hybrid calculation under electric field
Dear all, can one do Hybrid calculation (e.g. with HSE functional) under electric field (applied by sawtooth potential with flag tefield=.true.) ? I'm using espresso-5.0.3. Thanks in advance for any suggestions in this regard. Thanks, Rajdeep Banerjee (Ph. D. student) JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140518/f9e8e1b2/attachment.html
[Pw_forum] can one do hybrid calculations with smearing
Dear all, I was calculating band gap with hybrid functionals for a semiconductor. If I don't use smearing (i.e. occupations = 'fixed') the dos seems ok but whenever I use smearing and plot dos, at some energies I get negative density of states ! I can't understand why this is happening. Can/should one use smearing for hybrid functionals? Following is the important part of the input: &system ibrav = 4, celldm(1) = 6.474424, celldm(3) = 5.837554613 , nat = 10, ntyp = 3, ecutwfc = 40, london = .true., nbnd = 25, occupations = 'smearing', smearing = 'mv', degauss = 0.001, input_dft = 'hse', exxdiv_treatment = 'gygi-baldereschi', x_gamma_extrapolation = .true., nqx1 = 4, nqx2 = 4, nqx3 = 1 ... Another problem is that whenever I use smearing the output doesn't give HOMO-LUMO as it considers it as metal and prints only the fermi energy. So if I'm studying semiconductor to metal transition there's no way one can check the band gap change. I'd be greatful if anyone can shine some light on above problems. Thnaks, Rajdeep Banerjee Ph. D. student JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140508/215e3df6/attachment.html
[Pw_forum] Bad termination in hybrid functional calculation (Sclauzero Gabriele)
Dear Gabriele, Thanks a lot for the suggestion. I tried with a lower ecut (as Mehmet Topsakal also suggested) and the problem goes away ! So, it seems that it was a memory issue. Even though I posted the following question already (in reply to Mehmet Topsakal ) but I'd like to mention it here too: As I'm interested in band gap calculation and the calculations (e.g. band gap) need to be converged with respect to both q-points and ecutwfc, should I first set a lower ecut and check convergence with q-points or should it be the other way 'round? (because in the second case my system may again run out of memory before getting converged with respect to q-points) Thanks in advance, Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140503/acd34d2f/attachment.html
[Pw_forum] Bad termination in hybrid functional calculation (Mehmet Topsakal)
Dear Mehmet Topsakal, I tried with a lower ecutwfc (=20 Ry) and the problem goes away ! So it's a memory issue (as Paolo suggested) ! Thanks a lot. If I may I'd like to ask the following question in this regard: 1. As I'm interested in band gap calculation and the calculations (e.g. band gap) need to be converged with respect to both q-points and ecutwfc, should I first set a lower ecut and check convergence with q-points or should it be the other way 'round? 2. As you said "If you are interested only in DOS, you can use smaller cutoff even if you are using NC pseudopotentials." ... It may sound stupid to ask but considering me as a newcomer in this field can you please explain why one can get away with a lower ecut when calculating dos (or band gap through it) even when using NC PPs. Thanks in advance. Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140503/3f856392/attachment.html
[Pw_forum] Bad termination in hybrid functional calculation (Mehmet Topsakal)
Dear Mehmet Topsakal, Thanks for the suggestion. I'll try with smaller ecut and let you know. Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140502/40175039/attachment.html
[Pw_forum] Bad termination in hybrid functional calculation
Dear all, I've posted this question before but got no reply. But I'm in desperate need of solving this issue. So I'm posting it again. It'd be of great help if anyone has any suggestion: I'm trying to do a hybrid calculation of a monolayer of graphene-like material for the sake of calculating band gap. The following are the details (important part of the code is geven below): &system ibrav = 4, celldm(1) = 7.5284, celldm(3) = 5.020259255 , nat = 10, ntyp = 3, ecutwfc = 120, london = .true., input_dft = 'hse', nbnd = 25, exxdiv_treatment = 'gygi-baldereschi', x_gamma_extrapolation = .true., nqx1 = $nq, nqx2 = $nq, nqx3 = 1 / ... / K_POINTS automatic 12 12 1 0 0 0 I understand that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as my nk is 12x12x1. But the program stopped after the completion of self consistent calculation (before starting hybrid exchange-correlation calculation) even with the above set of q-points saying: == === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES = APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) I have tried running it in: 1. espresso-4.3.2 and in espresso-5.0.1 2. in 4 , 6 and 32 processors 3. with different hybrid functional: input_dft = 'pbe0', exxdiv_treatment = 'vcut_ws', ecutvcut = 1.0, The problem doesn't occur only if I use nq: 1x1x1. Any help is highly appreciated. Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140501/4bb1bbcf/attachment.html
[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield) (Gabriele Sclauzero)
Dear Gabriele, thank you very much for all the help. Thanks, Rajdeep Banerjee (Ph. D. student) JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/17fed549/attachment.html
[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)
Dear Sclauzero Gabriele, thank you very much for your suggestion. If I may I'd like to ask another question: If my structure is already optimized and I want to see the effect of electric field on the band gap then are the following steps correct? 1. start with the optimized structure and relax it under the electric field (using tefield) 2. use the relax structure to do scf, nscf and dos. Thanks in advance. Rajdeep Banerjee (Ph. D. student) JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/a0008125/attachment.html
[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)
Dear all, is it feasible to do a relax calculation of graphene like 2-D materials under electric field implemented through saw-tooth like potential with "tefield" (because stress is not implemented with ultrasoft pseudopotentials)? If not, should it be possible to do the same with norm-conserving pseudopotentials or should one use "lelfield" flag to do relax-scf-nscf ? (I'm using espresso-5.0.1) Any kind of help is highly appreciated. Thanks, Rajdeep Banerjee (Ph. D. student) JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/aa6c3670/attachment.html
[Pw_forum] Limit of e-field magnitude for 2-D sheet like systems
Dear all, I am doing relax calculations on monolayer of graphene-like material (2-D) under the presence of static homogeneous electric field in z-direction (i.e. perpendicular to the layer). I am using a electric field range of 0.1-0.5 V/angstrom. The problem is that the bfgs steps are not converging (i.e. CASE: energy _new > energy _old) after 4-5 steps, if I apply a field value > 0.2 V/angstrom (0.0055 Ry.a.u). Following is the relevant part of the code: ... / &system ibrav = 4, celldm(1) = 7.5284, celldm(3) = 5.020259255 , nat = 10, ntyp = 3, ecutwfc = 40, ecutrho = 400, london = .true., / &electrons diagonalization = 'david', mixing_mode = 'local-TF', mixing_beta = 0.4, conv_thr = 1.0d-8, electron_maxstep = 125, efield_cart(1) = 0.0, efield_cart(2) = 0.0, efield_cart(3) = .008 / &ions ... K_POINTS automatic 12 12 1 0 0 0 Is it because the applied field is too high? I have checked the paper Souza et al., PRL, 89, 117602 (2002) where they have put a condition : e|E.ai| < e|Ec.ai| ~ Egap/Ni (E = magnitude of the electric field, ai = lattice vector, Ni = number of k-points in i direction, Egap = Band gap) Is this condition true for aperiodic systems like mine where there's artificial periodicity in z-direction ? If it's true then: for, Egap = 1.15 eV, N3 = 1 and a3 = 20 angstrom gives an Emax = 0.05 V/angstrom whereas if I use a3 as the layer thickness which is around 5.55 angstrom then Emax = 0.0207 V/angstrom which is the value after which the relax calculations are not converging. Is this interpretation correct? Any kind of help is highly appreciated. Thanks, Rajdeep Banerjee (Ph. D. Student) Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140423/6a33d486/attachment.html
[Pw_forum] Problem with relax under e-field: Limit of e-field magnitude for 2-D sheet like systems
Dear all, I am doing relax calculations on monolayer of graphene-like material (2-D) under the presence of static homogeneous electric field in z-direction (i.e. perpendicular to the layer). I am using a electric field range of 0.1-0.5 V/angstrom. The problem is that the bfgs steps are not converging (i.e. CASE: energy _new > energy _old) after 4-5 steps, if I apply a field value > 0.2 V/angstrom (0.0055 Ry.a.u). Following is the relevant part of the code: ... / &system ibrav = 4, celldm(1) = 7.5284, celldm(3) = 5.020259255 , nat = 10, ntyp = 3, ecutwfc = 40, ecutrho = 400, london = .true., / &electrons diagonalization = 'david', mixing_mode = 'local-TF', mixing_beta = 0.4, conv_thr = 1.0d-8, electron_maxstep = 125, efield_cart(1) = 0.0, efield_cart(2) = 0.0, efield_cart(3) = .008 / &ions ... K_POINTS automatic 12 12 1 0 0 0 Is it because the applied field is too high? I have checked the paper Souza et al., PRL, 89, 117602 (2002) where they have put a condition : e|E.ai| < e|Ec.ai| ~ Egap/Ni (E = magnitude of the electric field, ai = lattice vector, Ni = number of k-points in i direction, Egap = Band gap) Is this condition true for aperiodic systems like mine where there's artificial periodicity in z-direction ? If it's true then: for, Egap = 1.15 eV, N3 = 1 and a3 = 20 angstrom gives an Emax = 0.05 V/angstrom whereas if I use a3 as the layer thickness which is around 5.55 angstrom then Emax = 0.0207 V/angstrom which is the value after which the relax calculations are not converging. Is this interpretation alright? Any kind of help will be highly appreciated. Thanks, Rajdeep Banerjee (Ph. D. Student) Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140418/116f7663/attachment.html
[Pw_forum] Hybrid functional q-point convergence error (Lorenzo Paulatto)
Dear Dr. Lorenzo Paulatto, thank you very much for your clarification. I understand now that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as my nk is 12x12x1. But the program stopped after the completion of self consistent calculation (before startinf exchange-correlation calculation) even with the above set of q-points saying: == === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES = APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) This is where I'm stuck right now. Any kind of help from anyone is highly appreciated. Thanks, Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140415/1060fb15/attachment.html
[Pw_forum] Pw_forum Digest, Vol 81, Issue 13
Dear Dr. Lorenzo Paulatto, thank you very much for your clarification. I understand now that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as my nk is 12x12x1. But the program stopped after the completion of self consistent calculation (before startinf exchange-correlation calculation) even with the above set of q-points saying: == === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES = APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) This is where I'm stuck right now. Any kind of help from anyone is highly appreciated. Thanks, Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India On Sun, Apr 13, 2014 at 3:30 PM, wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > >1. Re: Hybrid functional q-point convergence error (Lorenzo Paulatto) >2. Problem with installation (jv sharma) > > > -- > > Message: 1 > Date: Sat, 12 Apr 2014 12:48:10 +0200 > From: Lorenzo Paulatto > Subject: Re: [Pw_forum] Hybrid functional q-point convergence error > To: PWSCF Forum > Message-ID: <534919EA.10508 at impmc.upmc.fr> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > On 04/12/2014 10:48 AM, Rajdeep Banerjee wrote: > > > from exx_grid_init : error # 2 > > k + q is not an S*k > > (ii) so I tried changing nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, > > nqx2 =4, nqx3 = 1 in which case the error went away but the program > > stopped after the completion of self consistent calculation saying: > > > nq must be a divisor of nk in the same direction, in particular nq3 must > always be one in your case > > > lp > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > > -- > > Message: 2 > Date: Sun, 13 Apr 2014 11:17:15 +0530 > From: jv sharma > Subject: [Pw_forum] Problem with installation > To: pw_forum at pwscf.org > Message-ID: > < > CABOz96CHtXHUW_tw5j+PSnNfKB89B2jmS7+HQ9rRyQoiJckFeg at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear QE experts/ users, > > I am very new to QE. I am trying to compile QE on Ubuntu 12.04 lts. > After completing the compiling and while running the test, I am getting > error as in the attached. Please help me. I am eagerly looking to install > QE as I have some good and interesting problems in hand. > Many thanks. > > With best regards, > JVN Sarma, India. > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140413/b341ecb1/attachment-0001.html > -- next part -- > A non-text attachment was scrubbed... > Name: output_QE test.odt > Type: application/vnd.oasis.opendocument.text > Size: 14239 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140413/b341ecb1/attachment-0001.odt > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 81, Issue 13 > > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140413/8fd44e7e/attachment.html
[Pw_forum] Hybrid functional q-point convergence error
Dear all, I'm trying to do a hybrid calculation of a monolayer of graphene-like material for the sake of calculating band gap. The following are the details (important part of the code is geven below): &system ibrav = 4, celldm(1) = 7.5284, celldm(3) = 5.020259255 , nat = 10, ntyp = 3, ecutwfc = 120, london = .true., input_dft = 'hse', nbnd = 25, exxdiv_treatment = 'gygi-baldereschi', x_gamma_extrapolation = .true., nqx1 = 1, nqx2 = 1, nqx3 = 1 / ... / K_POINTS automatic 12 12 1 0 0 0 I did the following: (I'm running the code (espresso-5.0.1) in parallel with six processors) 1. I did ecutwfc, k-point convergence tests for the norm-conserving pseudopotentials I've used. 2. Next I tried to do q-point convergence (with k-point mesh = 12x12x1) test where I am stuck with the following problem: (i) when I tried with nqx1 = nqx2 = nqx3= 1 it ran without problem but whenever I used nqx1 = nqx2 = nqx3 >1 , e.g. nqx1 = nqx2 = nqx3 = 2 or 4 or 6 etc. it stopped saying : from exx_grid_init : error # 2 k + q is not an S*k (ii) so I tried changing nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 in which case the error went away but the program stopped after the completion of self consistent calculation saying: = = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES = APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) The above problems persist even if I used input_dft = 'pbe0', exxdiv_treatment = 'vcut_ws', ecutvcut = 1.0, Please shed some light on how to do q-point convergence without error with hse. I couldn't find the solution of above problems in the forum. I'd grateful for any kind help. Thanks, Rajdeep Banerjee Ph. D. student Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140412/463be059/attachment.html
