Re: [QE-users] Regarding calculation of optical properties
Thank you very much! Bests, Mohaddeseh On Sat, Oct 17, 2020 at 3:03 PM pboulet wrote: > Hello, > > According to me: > - compare with experimental data > - compare with more sophisticated methods (GW, BSE, …) > > Best, > Pascal Boulet > — > *Professor in computational materials - DEPARTMENT OF CHEMISTRY* > University of Aix-Marseille - Avenue Escadrille Normandie Niemen - > F-13013 Marseille - FRANCE > Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 > Email : pascal.bou...@univ-amu.fr > > > > > > > > > Le 17 oct. 2020 à 13:09, Mohad Abbasnejad > a écrit : > > Dear experts, > > Actually, one of the challenging problems in calculating the optical > properties by DFT method (using PBE or mbJ) is its accuracy. So, how is it > possible to demonstrate the reliability of the results obtained by this > method? > Any comments would be appreciated. > > Regards, > Mohaddeseh > > -- > - > Mohaddeseh Abbasnejad, > Assistant Professor of Physics, > Faculty of Physics, > Shahid Bahonar University of Kerman, > Kerman, Iran > P.O. Box 76169-133 > Tel: +98 34 31322199 > Fax: +98 34 33257434 > Cellphone: +98 917 731 7514 > E-Mail: mohaddeseh.abbasne...@gmail.com > Website: academicstaff.uk.ac.ir/moabbasnejad > - > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding Electron - phonon interaction
Dear experts, Hello, In order to calculate electron-phonon interaction following up the approach explained by P. Han & G. Bester, Phys. Rev. B 85, 235422 (2012), I need the initial and final (composed of an electronic and a vibrational) states. I was wondering if you would help me how I can get the required information from PWscf data. Regards, Mohaddeseh -- ----- Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Regarding pseudo-hydrogen pseudopotentoal
Dear Dominik, Thank you so much for your kind reply. Actually, I also need ultrasoft pseudopotential. I will try generating it. and let you know if I could. Regards, Mohaddeseh On Sat, Jun 15, 2019 at 3:58 PM wrote: > Dear Mohaddeseh, > > you can generate such pseudopotentials by yourself with the help of the > ld1.x code. Just specify the fractional charges of your fictional atoms > with zed, zval and config (see also the input description for the ld1.x > code). Below is a input file I used to generate a fictional H atom (norm > conserving and for the pbe functional) with a fractional charge of 0.5. > > > title='H' > zed=0.5 > rel=0 > config='1s0.5' > iswitch=3 > dft='PBE' > / > > zval=0.5 > lpaw=.false. > pseudotype=1 file_pseudopw='/home/Dominik/Desktop/PP/H.pbe-nc_0.5.UPF' > lloc=0 > tm=.true. > / > 1 1S 1 0 0.50 0.00 0.80 1.00 0.0 > > But beware! I neverr really had the time to check the convergence and > transferability and therefor can't give you a statement how good this > pseudopotential is. Although the produced geometries and electronic > structures were reasonable for my systems. For the generation of USPP and > PAW pseudopotentials I ran into some errors which I weren't able to solve. > So if you are generating some I would kindly ask you to keep me updated > about that since I'm interested in how to do that as well? > > Best regards > > Dominik > > Dominik Voigt M.Sc. > PhD Student > University of applied sciences Münster > Email: dv009...@fh-muenster.de > > > Dear all, > > > > Hello, > > > > I was wondering if any one can help me in sharing pseudo-hydrogen > > pseudopotential of charge 0.5 in PBE format or even other ones. > > Any help would be highly appreciated. > > > > Regards, > > Mohaddeseh > > ___ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding pseudo-hydrogen pseudopotentoal
Dear all, Hello, I was wondering if any one can help me in sharing pseudo-hydrogen pseudopotential of charge 0.5 in PBE format or even other ones. Any help would be highly appreciated. Regards, Mohaddeseh ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding pseudo-hydrogen pseudopotentoal
Dear all, Hello, I was wondering if any one can help me in sharing pseudo-hydrogen pseudopotential of charge 0.5 in PBE format or even other ones. Any help would be highly appreciated. Regards, Mohaddeseh ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Regarding hp.x code
Dear lurii Thank you for your reply. Regrads, Mohaddeseh On Sun, Mar 24, 2019 at 2:40 PM Timrov Iurii wrote: > Dear Mohaddeseh, > > > I think there is no error in your calculations, this is an expected result > for closed shell systems. The point is that the HP code can be used only > for open-shell systems, more precisely: when d (or f) states are partially > occupied (i.e. they are around the Fermi level for metals) or when they are > very close to the Fermi level (say within a few eV just below the valence > band maximum, roughly speaking). There is a note about this in > HP/Doc/README. Check this paper for more details: > > K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014). > > > Moreover, please be aware about two bug fixes in HP in QE 6.4 (I remind > that this is the experimental stage of the HP code, as indicated in > Dos/release-notes): > > > https://gitlab.com/QEF/q-e/merge_requests/379/diffs?commit_id=a0d5ac0284fbf942946f455d10fd8c652e27457c > > > Regards, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 > -- > *From:* users on behalf of > mohaddeseh abbasnejad > *Sent:* Saturday, March 23, 2019 7:00:54 PM > *To:* users@lists.quantum-espresso.org > *Subject:* [QE-users] Regarding hp.x code > > Dear users, > > Hello, > Trying to calculate Hubbard parameter using hp code for wurtzite ZnO > structure, I obtained the value of about 40 eV for Zn atom and 10 eV for O > atoms. > I was wondering if the calculations are OK? > Any help would be appreciated. > > Regards, > Mohaddeseh > > -- > - > > Mohaddeseh Abbasnejad, > Assistant Professor of Physics, > Faculty of Physics, > Shahid Bahonar University of Kerman, > Kerman, Iran > P.O. Box 76169-133 > Tel: +98 34 31322199 > Fax: +98 34 33257434 > Cellphone: +98 917 731 7514 > E-Mail: m.abbasne...@gmail.com > Website: academicstaff.uk.ac.ir/moabbasnejad > > - > > > ___________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding hp.x code
Dear users, Hello, Trying to calculate Hubbard parameter using hp code for wurtzite ZnO structure, I obtained the value of about 40 eV for Zn atom and 10 eV for O atoms. I was wondering if the calculations are OK? Any help would be appreciated. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error receiving during installation of qe_ver_6.4
Dear users, Hello, Trying to install the new version of Quantum ESPRESSO, I was faced with the following error. ../../FFTXlib/libqefft.a: could not read symbols: File in wrong format collect2: ld returned 1 exit status make[2]: *** [pw.x] Error 1 make[2]: Leaving directory `/opt/Source/qe_release_6.4/PW/src' make[1]: *** [pw] Error 1 make[1]: Leaving directory `/opt/Source/qe_release_6.4/PW' make: *** [pw] Error 1 Any help would be appreciated. Regards, Mohaddeseh - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding Vacuum level
Dear users, Hello, I have faced with a problem which though it is simple, I can not do it. Actually, I want to plot data of density of states with reference to vacuum level (E_vac). As it is well understood, the produced data are with reference to average electrostatic potential (E_aep). However, I have calculated the vacuum level (E_vac) using work function calculations. I was wondering if that is correct to obtain the data with reference to vacuum level by shifting the data by E_vac value. I mean that the desired value will be obtained by subtracting the E_vac from E_aep, setting the vacuum level as zero energy level. Is it true? Any comment will be appreciated. Thanks in advance. Regards, Mohaddeseh Is it correct to just shift data -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding work function calculation
Dear users, Hello to every one. I am trying to calculate the work function. After doing scf calculation successfully, I did pp.x with the following input file: prefix='Al100', outdir='/home/mohaddeseh/tmp', plot_num=11 filplot='Al100.pot', / iflag=3, output_format=3 / Then, I tried to do average.x using the following input file: 1 Al100.pot 1.D0 1440 3 3.83500 However, the program crashes and it gives such an error: task # 0 4 from average : error # 1 5 nfile is wrong I was wondering if you would help me resolving the problem. Thanks in advance. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[Pw_forum] Regarding GW method
Dear experts, Hello, I was wondering if you would introduce me any online videos talking about GW method. Thank you for your help in advance. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding zero point energy
Dear all, I was wondering if you would help me on the following questions: 1- How is it plausible to discuss quantitatively the magnitude of the zero point energy of the system? 2- How is it possible to have an estimation of its value without calculating it? Thanks in advance. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding zero point energy
Dear all, I was wondering if you would help me on the following questions: 1- How is it plausible to discuss quantitatively the magnitude of the zero point energy of the system? 2- How is it possible to have an estimation of its value without calculating it? Thanks in advance. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding dispersion interaction
Dear all, Actually, the dispersion interactions are important in light metal ionic compounds. My question is that when it is possible to ignore this and rely on DFT results without taking it into consideration. On other words, I was wondering if you would clarify that which properties are independent or receiving less impact from it. Any references would be appreciated. Thanks in advance. Bests, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding the mean amplitude of the atomic vibration of a crystal
Dear all, I was wondering if you would help me on how I can calculate the mean amplitude of the atomic vibration of a crystal by knowing the mean square displacement of its atoms separately. Any suggestion will be appreciated. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Regarding vc-relax calculations
Dear Dario Rocca, Thank you so much. Regards, Mohaddeseh On Tue, Apr 4, 2017 at 1:28 PM, dario rocca <roc...@gmail.com> wrote: > Dear Mohaddesh, > you should look the options of the variable cell_dofree > Best, > Dario Rocca > > On Tue, Apr 4, 2017 at 8:30 AM, mohaddeseh abbasnejad < > m.abbasne...@gmail.com> wrote: > >> Dear experts, >> >> Hello, >> >> I was wondering if there is any option to fix one or two of the cell >> parameters during vc-relax calculation? >> Thanks in advance. >> >> Regards, >> Mohaddeseh >> >> - >> >> Mohaddeseh Abbasnejad, >> Room No. 323, Department of Physics, >> University of Tehran, North Karegar Ave., >> Tehran, P.O. Box: 14395-547- IRAN >> Tel. No.: +98 21 6111 8634 <+98%2021%206111%208634> & Fax No.: +98 21 >> 8800 4781 <+98%2021%208800%204781> >> Cellphone: +98 917 731 7514 <+98%20917%20731%207514> >> E-Mail: m.abbasne...@gmail.com >> Website: http://physics.ut.ac.ir >> >> - >> >> ___ >> 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 > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding vc-relax calculations
Dear experts, Hello, I was wondering if there is any option to fix one or two of the cell parameters during vc-relax calculation? Thanks in advance. Regards, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding total magnetization of a magnetic system
Dear all, After doing relax calculation for a magnetic system, the total magnetization turned to zero. However, doing scf calculation with the obtained structure from relax one results to the non-zero total magnetization. I was wondering if you would guide me what is the difference between them and which of them is reliable. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding post processing code (epsilon.x)
Dear QE users, Regarding epsilon.x code in QE, I was wondering to know whether it will lead to logical results? Is it possible to compare the static dielectric constant obtained by epsilon.x code with that of ph.x code? I was wondering if you would introduce me the paper which has used postprocessing code (epsilon.x). Thanks in advance for your help! Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error in running pw.x command
Dear all, Thanks for your comments. I will check them up. Regards, Mohaddeseh On Mon, Jul 20, 2015 at 12:57 PM, nicola varini <nicola.var...@gmail.com> wrote: > Dear all, if you use mkl you can rely on the intel linking advisor for > proper linking > https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor > If you open the file $MKL_ROOT/include/mkl.h you see the version number. > It should be something like > > #define __INTEL_MKL__ 11 > > #define __INTEL_MKL_MINOR__ 2 > > #define __INTEL_MKL_UPDATE__ 2 > > In the link above put your version number, OS, and other options. > > You should get some options in output which you should use for linking. > > HTH > > > Nicola > > > > > 2015-07-20 9:57 GMT+02:00 Bahadır salmankurt <bsalmank...@gmail.com>: > >> Dear Mohaddeseh et co, >> >> installing one of the old version of mpi could solve the problem. >> >> 2015-07-20 10:06 GMT+03:00 Ari P Seitsonen <ari.p.seitso...@iki.fi>: >> >>> >>> Dear Mohaddeseh et co, >>> >>> Just a note: I used to have such problems when I had compiled with >>> MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more than >>> four cores. I think I managed to run when I disabled ScaLAPACK. Of course >>> this might be fully unrelated to your problem. >>> >>> Greetings from Lappeenranta, >>> >>>apsi >>> >>> >>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / >>> http://www.iki.fi/~apsi/ >>> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >>> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 >>> >>> >>> >>> On Mon, 20 Jul 2015, Paolo Giannozzi wrote: >>> >>> This is not a QE problem: the fortran code knows nothing about nodes >>>> and cores. It's the software setup for parallel execution on your machine >>>> that has a problem. >>>> >>>> Paolo >>>> >>>> On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad < >>>> m.abbasne...@gmail.com> wrote: >>>> >>>> Dear all, >>>> >>>> I have recently installed PWscf (version 5.1) on our cluster (4 nodes, >>>> 32 cores). >>>> Ifort & mkl version 11.1 has been installed. >>>> When I run pw.x command on every node individually, for both the >>>> following command, it will work properly. >>>> 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >>>> 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >>>> However, when I use the following command (again for each of them, >>>> separately), >>>> 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >>>> it gives me such an error: >>>> >>>> [cluster:14752] *** Process received signal *** >>>> [cluster:14752] Signal: Segmentation fault (11) >>>> [cluster:14752] Signal code: (128) >>>> [cluster:14752] Failing at address: (nil) >>>> [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] >>>> [cluster:14752] [ 1] >>>> /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) >>>> [0x2b5e8e37d4f9] >>>> [cluster:14752] *** End of error message *** >>>> >>>> -- >>>> mpirun noticed that process rank 4 with PID 14752 on node >>>> cluster.khayam.local exited on signal 11 (Segmentation fault). >>>> >>>> -- >>>> >>>> This error also exists when I use all the node with each other in >>>> parallel mode (using the following command): >>>> 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x >>>> -in scf.in >>>> The error: >>>> >>>> [cluster:14838] *** Process received signal *** >>>> [cluster:14838] Signal: Segmentation fault (11) >>>> [cluster:14838] Signal code: (128) >>>> [cluster:14838] Failing at address: (nil) >>>> [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] >>>> [cluster:14838] [ 1] >>>> /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) >>>> [0x2b04082cf4f9] >>>> [cluster:14838]
[Pw_forum] Fwd: error in running pw.x command
-- Forwarded message -- From: "mohaddeseh abbasnejad" <m.abbasne...@gmail.com> Date: Jul 16, 2015 4:55 PM Subject: error in running pw.x command To: "PWSCF Forum" <pw_forum@pwscf.org> Cc: Dear all, I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 cores). Ifort & mkl version 11.1 has been installed. When I run pw.x command on every node individually, for both the following command, it will work properly. 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in However, when I use the following command (again for each of them, separately), 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in it gives me such an error: [cluster:14752] *** Process received signal *** [cluster:14752] Signal: Segmentation fault (11) [cluster:14752] Signal code: (128) [cluster:14752] Failing at address: (nil) [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14752] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b5e8e37d4f9] [cluster:14752] *** End of error message *** -- mpirun noticed that process rank 4 with PID 14752 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- This error also exists when I use all the node with each other in parallel mode (using the following command): 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in The error: [cluster:14838] *** Process received signal *** [cluster:14838] Signal: Segmentation fault (11) [cluster:14838] Signal code: (128) [cluster:14838] Failing at address: (nil) [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14838] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b04082cf4f9] [cluster:14838] *** End of error message *** -- mpirun noticed that process rank 24 with PID 14838 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- Any help will be appreciated. Regards, Mohaddeseh --------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error in running pw.x command
Dear all, I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 cores). Ifort & mkl version 11.1 has been installed. When I run pw.x command on every node individually, for both the following command, it will work properly. 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in However, when I use the following command (again for each of them, separately), 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in it gives me such an error: [cluster:14752] *** Process received signal *** [cluster:14752] Signal: Segmentation fault (11) [cluster:14752] Signal code: (128) [cluster:14752] Failing at address: (nil) [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14752] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b5e8e37d4f9] [cluster:14752] *** End of error message *** -- mpirun noticed that process rank 4 with PID 14752 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- This error also exists when I use all the node with each other in parallel mode (using the following command): 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in The error: [cluster:14838] *** Process received signal *** [cluster:14838] Signal: Segmentation fault (11) [cluster:14838] Signal code: (128) [cluster:14838] Failing at address: (nil) [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14838] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b04082cf4f9] [cluster:14838] *** End of error message *** -- mpirun noticed that process rank 24 with PID 14838 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- Any help will be appreciated. Regards, Mohaddeseh ----- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] regarding the stability of system
Dear experts, In my calculations, I have studied four different configurations of system. Based on the calculated energy, the stable configuration (lowest value of energy) has larger Fermi energy and the highest value of energy (less stable one) is related to the lowest Fermi energy. However, I have read that increasing the Fermi energy in the system is expected to decrease the stability. I was wondering if you would help me on which parameter should be considered to determine the stability. Thanks in advance. Regards, M.Abbasnejad -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Not running on parallel mode
Dear PWscf users, I have installed Quantum ESPRESSO package (ver. 5.1) on our system (having 16 cores). During the installation, it detected the parallel environment successfully. However, when I run the program on parallel (I use the following command: mpirun -n 16 pw.x -in input > output ), it only runs on single mode and the output will be printed n time (n: the number of cores I define in parallel). Would you please guide me what the problem is? Thanks in advance. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141007/0f77eaae/attachment.html
[Pw_forum] Regarding symmetry
Dear Dr. P. Giannozzi, Thank you for your reply. I understood my problem. I had set a wrong keyword for the target pressure. Bests, M.Abbasnejad On Sat, May 11, 2013 at 9:57 PM, Paolo Giannozzi wrote: > On Sat, 2013-05-11 at 11:34 +0430, mohaddeseh abbasnejad wrote: > > > I provided my structure with the space group P-62m , recognizing 12 > > symmetry. However, the symmetry changed to 4 during the variable cell > > relaxation. > > this should not happen: the structural optimization conserves > the symmetry, unless there is some numerical noise, or unless > there is some symmetry-breaking constraint (e.g. fix the position > of some atoms) > > > One more question: I tried to use the "press_conv_thr" keyword during > > the variable cell relaxation to keep the pressure on my structure in > > 160 GPa. However, it did not apply. > > what do you mean by "it did not apply"? the target pressure is not set > by that variable. > > P. > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/3b6530bb/attachment.html
[Pw_forum] Regarding symmetry
Dear users, I have a question regarding symmetry. I provided my structure with the space group P-62m , recognizing 12 symmetry. However, the symmetry changed to 4 during the variable cell relaxation. What is the main problem? How can I fix the problem? One more question: I tried to use the "press_conv_thr" keyword during the variable cell relaxation to keep the pressure on my structure in 160 GPa. However, it did not apply. How should I fix this problem? Thanks in advance. Bests, M.Abbasnejad -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130511/8d524fa0/attachment.html
[Pw_forum] Fermi Energy
Dear users, Regarding some calculations for semiconductors, the calculations are not converged and we need to consider smearing. In that case, in the output file, it prints the Fermi energy instead of highest occupied and lowest unoccupied energy. How should we interpret the result? On the other hand, when calculating the electronic density of states, the integrated DoS doesn't reach to the total number of valance electrons exactly near the Fermi energy. In that case, how should we consider the Fermi energy and obtain the band gap? Thanks in advance. M. Abbasnejad -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130131/7f7da2c3/attachment.html
[Pw_forum] QW nanostructures
Dear Quantum ESPRESSO users, I was wondering if it is possible to calculate the electronic band structure and consequently the band gap of AlGaN/GaN quantum well nanostructures using PWscf code. Would you please guide me? Thanks in advance. M. Abbasnejad, Graduated, Uni. Of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130124/71cf5085/attachment.html
[Pw_forum] dielectric constant
Dear users, I have a question regarding static and electronic dielectric constants. I was wondering if you would guide me in interpreting the high and low value of these quantities. Thanks in advance. Yours, M.A. - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120622/d8f0b7c1/attachment.htm
[Pw_forum] (101) surface of Anatase
Dear all, I am focusing on simulation of (1 0 1) surface of Anatase TiO2. I have derived the orthogonal vectors for this surface as : a' = b, b' = c-a, c' = 4c + 25 a (a, b, c are related to the conventional unit cell) However, I am not sure about my procedure, since it leads to the volume 29 times of the conventional bulk structure. which it means that I have to consider 29*12 atoms for constructing. I will appreciate it if you would help me about the atomic position and normal vectors in this surface. Thanks in advance. Yours, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120304/6025a866/attachment-0001.htm
[Pw_forum] (010) surface of Anatase
Dear all, I am focusing on simulation of (1 0 1) surface of Anatase TiO2. I have derived the orthogonal vectors for this surface as : a' = c-a, b' = b, c' = 4c + 25 a (a, b, c are related to the conventional unit cell) However, I am not sure about my procedure, since it leads to the volume 29 times of the conventional bulk structure. which it means that I have to consider 29*12 atoms for constructing. I will appreciate it if you would help me about the atomic position and normal vectors in this surface. Thanks in advance. Yours, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120301/f28d7001/attachment.htm
[Pw_forum] Regarding anatase structure
Dear users, I have a question regarding the anatase TiO2 structure, space group 141 (* I41/amd*). There are two ways of representing this structure, using the group Wyckoff positions for "origin choice 1" or using them for the "origin choice 2". 1- I was wondering which of these origin is being used in QE? As I have read though it, in "origin choice 1", Ti atoms are occupying *"4a" * sites and O atoms occupying *"8e"* sites, while in "origin choice 2", Ti atoms are in *"4b" *sites and the O atoms in *"8e" *sites. 2- Would you please tell me whether the occupying sites are true or not? Thanks in advance. Mohaddeseh - Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120206/f1d16824/attachment.htm
[Pw_forum] correct values for "nns"
Dear Payami, Actually, I don't have too much experience about generating pseudo potential. However, you may change the rcut in order to generate the desired PP. E.g. you can run the code by choosing : 5 2S 1 0 2.00 0.00 5.0 5.0 2P 2 1 6.00 0.00 4.50 4.50 3S 3 0 2.00 0.00 4.50 4.50 3P 4 1 1.00 0.00 4.50 4.50 3D 5 2 0.00 -0.10 4.0 4.0 Although, they do not give any reliable results and still you also have to get rid of warning in the out file: "WARNING! Expected number of nodes: 0= 2- 1- 1, number of nodes fou nd: 1. Setting wfc to zero for this iteration. (This warning will only be printed once per wave function)" Of course, the professionals will give you more comments! Yours, Mohaddeseh University of Tehran On Fri, Nov 4, 2011 at 11:10 PM, Mahmoud Payami Shabestari < mpayami at aeoi.org.ir> wrote: > Dear QE users, > > I am using the following input for a test pseudopotential generation: > --- > > iswitch=3, > rlderiv=2.1, > eminld=-11.0, > emaxld=2.0, > deld=0.01d0, > nld=5, > > rel=0, > zed=13.0, > config="[He] 2s2 2p6 3s2 3p1 3d-1" > dft='LDA', > / > >lloc=2, >pseudotype=2, >file_pseudopw='Al.rrkj3_plus_core.UPF', >zval=11.0, > / > 5 > 2S 1 0 2.00 0.00 2.40 2.40 > 2P 2 1 6.00 0.00 2.40 2.40 > 3S 2 0 2.00 0.00 2.40 2.40 > 3P 3 1 1.00 0.00 2.40 2.40 > 3D 3 2 0.00 -0.10 2.40 2.40 > --- > > I am not sure if I am using correct "nns" values. So, the following error > message appears: > - > > Computing logarithmic derivative in 2.09870 > >WARNING! Expected number of nodes: 1= 2- 0- 1, number of > nodes found: 0. >Setting wfc to zero for this iteration. >(This warning will only be printed once per wavefunction) > > >WARNING! Expected number of nodes: 1= 3- 1- 1, number of > nodes found: 0. >Setting wfc to zero for this iteration. >(This warning will only be printed once per wavefunction) > > > > > %% > from run_pseudo : error # 1 > Errors in PS-KS equation > > > %% > > stopping ... > > > Any comments is highly appreciated. > > Cheers, > Mahmoud > > -- > Mahmoud Payami > Physics Group, AEOI, Tehran-Iran > E-mail : mpayami at aeoi.org.ir > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2005/2751bec3/attachment-0001.htm
[Pw_forum] Error in pseudopotential generation
Dear Payami, I think, the error is related to the type of pseudo potential you are using. pseudotype=1 is single-projector PP. So you can not define both 2S and 3S or 2P and 3P simultaneously. Yours, Mohaddeseh, University of Tehran . On Fri, Nov 4, 2011 at 5:01 PM, Mahmoud Payami Shabestari < mpayami at aeoi.org.ir> wrote: > Dear QE Users and Developers, > > I am trying to generate a pseudopotential for Al. I am using the following > input: > --- > > iswitch=3, > > rlderiv=2.1, > eminld=-11.0, > emaxld=2.0, > deld=0.01d0, > nld=5, > > rel=0, > zed=14.0, > config="[He] 2s2 2p6 3s2 3p1 3d-1" > dft='LDA', > / > >lloc=2, >pseudotype=1, >file_pseudopw='Al.rrkj3_plus_core.UPF', >zval=11.0, > / > 5 > 2S 1 0 2.00 0.00 2.40 2.40 > 2P 2 1 6.00 0.00 2.40 2.40 > 3S 3 0 2.00 0.00 2.40 2.40 > 3P 4 1 1.00 0.00 2.40 2.40 > 3D 5 2 0.00 -0.10 2.40 2.40 > --- > > But I receive the error message: > > .. > task # 0 > from ld1_readin :error # 1 > Two wavefunctions for the same l > .. > > I would be grateful for any hints. > Best regards, > Mahmoud Payami > > Physics Group, AEOI,Tehran-Iran > E-mail: mpayami at aeoi.org.ir > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2004/f3570eae/attachment.htm
[Pw_forum] charge density
Dear QE users, Hi, When I try to plot the charge density for my case, the core regions seem to be empty. I wonder what am I missing during the post processig? Should'nt the pseudo wave functions have tail inside the core regions and consequently, should'nt I expect charge density inside the core regions ? I have used 16*16*16 grid of k-points in scf calculation and part of the input file for plotting is like: nfile = 1 filepp(1) = 'charge' weight(1) = 1.0 iflag = 3 output_format =3 fileout = '110-dens.xsf' e1(1) = 1.0, e1(2)=1.0, e1(3)=0.0, e2(1)=0.0, e2(2)=0.0, e2(3) = 1.0, e3(1)=1.0, e3(2)=-1.0, e3(3)=0.0, x0(1)=0.0, x0(2)=0.0,x0(3)=0.0 nx=72, ny=72, nz=72 / Thanks in advance. Yours, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111020/6e6aed67/attachment.htm
[Pw_forum] dist.x utility
Dear users, Hi, I am trying to use ?dist.x? utility. I have provided the input file according to the header of pwtools/dist.f. However, when I run the utility it gives me such an error: ?forrtl: severe (59): list-directed I/O syntax error, unit 1, file /home/mohaddeseh/test Image PCRoutineLine Source dist.x 005014C6 Unknown Unknown Unknown dist.x 00500458 Unknown Unknown Unknown dist.x 004C8C4E Unknown Unknown Unknown dist.x 0048D769 Unknown Unknown Unknown dist.x 0048D056 Unknown Unknown Unknown dist.x 004AC647 Unknown Unknown Unknown dist.x 00403F02 MAIN__ 50 dist.f dist.x 00403D96 Unknown Unknown Unknown libc.so.6 0038A621E576 Unknown Unknown Unknown dist.x 00403CA9 Unknown Unknown Unknown ? which I think it might be related to the input file. The provided input file is: nat=2, ibrav=0, celldm(1) =10.26 CELL_PARAMETERS (alat) -0.5 0.0 0.5 0.0 0.5 0.5 -0.5 0.5 0.0 ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 I will be thankful if any one helps me. Thanks in advance. Yours truly, Mohaddeseh Abbasnejad, - Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111014/7b11673b/attachment.htm
[Pw_forum] About the Frozen Phonon Method
Dear Prof. Baroni Thanks again > Dear Prof. Baroni > > Thanks for your reply. > I wonder shouldn't the plot show the same frequency for a range of > displacements? > > > what range? why should it? > > -- Because if we are in the neighberhood of a minimum "where a quadratic could be fitted", any displacement in that range should result the same frequency. By displacement, I mean the same pattern but different in amplitude. > And the same freq. for the range to be the harmonic frequency? or the zero > displacement limit, is the harmonic frequency? > > > yes, by definition > > And when I test the displacements with the same amplitude, but different > in sign (regarding the inward and outward atomic movements in the basis) I > do not get the same results. > > > why should you? > > Shouldn't the plot have symmetry vs. the vertical axis? > > > why? > -- Consider for example a linear chain of atoms, with 2 atoms per basis. The optical mode is the result of the outward movement of the atoms (The one in +a/2 moves towards +x and the one in -a/2 moves towards -x). I expect that if I displace the atoms in an inward movement with the same amplitude as the outward, I should see the same frequency (The one in +a/2 moves towards -x and the one in -a/2 moves towards +x) because the 2 patterns present the same mode, right? That is what I've done in the case of Diamond. Is my expectation wrong? > > please, try you best to answer my questions, and I will make my best to let > you understand > > SB > > Mohaddeseh > Thank You again > Mohaddeseh > > > On Mon, Aug 1, 2011 at 6:33 PM, Stefano Baroni wrote: > >> Hi Mohaddesh. I do not understand why you say that the calculated >> frequency (which, I assume you define as 2 * Delta E / u^2 ???) does not >> converge as u->0. According to your plot, it does, and to a reasonable >> value. The finite slope of your plot around u=0 seems to me nothing but a >> manifestation of cubic anharmonicity ... What's wrong in this? SB >> >> On Aug 1, 2011, at 3:01 PM, mohaddeseh abbasnejad wrote: >> >> >> Dear users, >> >> I have plotted the harmonic frequency (obtained within the frozen phonon >> approach) of Diamond as a function of atomic displacements (small >> displacements in the [1 1 1] direction, u(1)=?(u,u,u) and >> u(2)=?(-u,-u,-u) are the displacements of two atoms in the basis). I expect >> to see a range of displacements that tend to the similar frequency, but >> there is no convergence in the plot. Also, the displacements with the same >> amplitude but different in sign, do not tend to the same frequency, which is >> not what I expect, too. The plot is attached. >> I was wondering if anyone could help me to find the source of error. I >> should expect the mentioned symmetry, right? Why there is no convergence? >> >> Thanks in advance. >> >> Yours, >> Mohaddeseh >> - >> >> Mohaddeseh Abbasnejad, >> Room No. 323, Department of Physics, >> University of Tehran, North Karegar Ave., >> Tehran, P.O. Box: 14395-547- IRAN >> E-Mail: m.abbasnejad at gmail.com >> Website: http://physics.ut.ac.ir >> >> - >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> --- >> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - >> Trieste >> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / >> stefanobaroni (skype) >> >> La morale est une logique de l'action comme la logique est une morale de >> la pens?e - Jean Piaget >> >> Please, if possible, don't send me MS Word or PowerPoint attachments >> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > Cellphone: +98 917 731 7514 > E-Mail: m.abbasnejad at gmail.com > Website: http://physics.ut.ac.ir > > - &
[Pw_forum] About the Frozen Phonon Method
Dear Prof. Baroni Thanks for your reply. I wonder shouldn't the plot show the same frequency for a range of displacements? And the same freq. for the range to be the harmonic frequency? or the zero displacement limit, is the harmonic frequency? And when I test the displacements with the same amplitude, but different in sign (regarding the inward and outward atomic movements in the basis) I do not get the same results. Shouldn't the plot have symmetry vs. the vertical axis? Thank You again Mohaddeseh On Mon, Aug 1, 2011 at 6:33 PM, Stefano Baroni wrote: > Hi Mohaddesh. I do not understand why you say that the calculated frequency > (which, I assume you define as 2 * Delta E / u^2 ???) does not converge as > u->0. According to your plot, it does, and to a reasonable value. The finite > slope of your plot around u=0 seems to me nothing but a manifestation of > cubic anharmonicity ... What's wrong in this? SB > > On Aug 1, 2011, at 3:01 PM, mohaddeseh abbasnejad wrote: > > > Dear users, > > I have plotted the harmonic frequency (obtained within the frozen phonon > approach) of Diamond as a function of atomic displacements (small > displacements in the [1 1 1] direction, u(1)=?(u,u,u) and > u(2)=?(-u,-u,-u) are the displacements of two atoms in the basis). I expect > to see a range of displacements that tend to the similar frequency, but > there is no convergence in the plot. Also, the displacements with the same > amplitude but different in sign, do not tend to the same frequency, which is > not what I expect, too. The plot is attached. > I was wondering if anyone could help me to find the source of error. I > should expect the mentioned symmetry, right? Why there is no convergence? > > Thanks in advance. > > Yours, > Mohaddeseh > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > E-Mail: m.abbasnejad at gmail.com > Website: http://physics.ut.ac.ir > > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110801/d123df66/attachment.htm
[Pw_forum] About the Frozen Phonon Method
Dear users, I have plotted the harmonic frequency (obtained within the frozen phonon approach) of Diamond as a function of atomic displacements (small displacements in the [1 1 1] direction, u(1)=?(u,u,u) and u(2)=?(-u,-u,-u) are the displacements of two atoms in the basis). I expect to see a range of displacements that tend to the similar frequency, but there is no convergence in the plot. Also, the displacements with the same amplitude but different in sign, do not tend to the same frequency, which is not what I expect, too. The plot is attached. I was wondering if anyone could help me to find the source of error. I should expect the mentioned symmetry, right? Why there is no convergence? Thanks in advance. Yours, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110801/4036e4b0/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: fig..pdf Type: application/pdf Size: 38632 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110801/4036e4b0/attachment-0001.pdf
[Pw_forum] oxygen pseudopotential in tio2
Dear Dr. Deyu Lu I am looking for a Ti norm-conserving PSP. I was wondering if I could have the generated Ti-PSP by you. Best Regards, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - On Tue, Jun 28, 2011 at 5:57 AM, Deyu Lu wrote: > Dear PW developers and users: > I have been doing norm-conserving PSP (PBE) calculations to > study the structure of rutile tio2. During my study, I found the > resulting lattice constant is sensitive to some fine details of > the PSPs I used. Such effect is kind of counter-intuitive. Perhaps > someone with a better understanding can clarify it for me. The story is a > bit long, which I summarize below. Input files and some PSPs are attached. > > All the calculations are carried out on a Linux cluster with QE 4.2.1. > The code is compiled with Intel compiler (ifort) and mvapich2-1.2, > and is linked to the mkl library accompanied with the code. Main > results are verified on a Cray XE6 machine (hopper at NERSC) with the same > version of QE. > > The Ti PBE PSP was generated from an ionic configuration > 3s2 3p6 3d0 4s0, with semi-core included explicitly. A small rcut > (0.9 0.9 1.0 for 3s 3p 3d) was used to ensure a good transferability. > The psp was generated from opium, and the convergence can be > reached at ecutwfn=160 Ry. > > The structure of Rutile TiO2 was calculated using this Ti PSP > and O.pbe-mt.UPF from QE library. The lattice constant 4.587 angstrom > is in excellent agreement with experiment (4.587 and 4.582 angstrom) > but at odds with all the known theoretical results (ultrasoft and paw) in > the literature (4.63 - 4.65). The error is about 1.1%. So our good agreement > seems to be accidental. In order to obtain a better understanding, I > performed the calculations using paw (vasp) and norm-conserving PSP with HGH > (abinit library Theor. Chem. Acc. 114, 145 (2005)) which is known to be very > accurate. Indeed, the results are consistent with literature. > > The 1% difference was later found to be related to the Oxygen PSP. > Different Oxygen PSPs are used in the following tests. > > 1.d: 08-O.PBE.fhi.UPF (abinit PSP library, converted to UPF, lmax=3, > local=2) > a=4.633 angstrom > > 2.d: O.pbe-mt.UPF (QE PSP library, lmax=2, local=2) > a=4.587 angstrom > > In order to see if the f channel can cause any difference, 08-O.PBE.fhi.UPF > is modified (08-O.PBE.fake.UPF) by removing f channel and making > corresponding changes in DIJ. > No difference is found as compared to 1.d. > > 6.d: 08-O.PBE.fake.UPF (modified version, lmax=2, local=2) > a=4.633 angstrom > > There seems to be a bug in the section of O.pbe-mt.UPF, where > Max angular momentum component is set to 1 instead of 2. I manually changed > it to 2 (O.pbe-mt.9.UPF), and no difference found in output as compared to > 2.d. So this field is not sensitive in the calculation. > > 9.d: O.pbe-mt.9.UPF (minor modification of O.pbe-mt.UPF) > a=4.587 angstrom > > In the rest of tests, the "Max angular momentum component" is left > unchanged. > > To find out the difference between 08-O.PBE.fake.UPF and O.pbe-mt.UPF, I > plot term by term for two PSPs, and the results are shown in the xmgrace > plots for mesh, local, and nonlocal parts of the PSP. The two meshes have > the same size, with a max difference within 5d-3 a.u (mesh.agr). There is no > difference found in local and non-local components of the PSP (local.agr and > nonlocal.agr). In the inset of local.agr, we see that even the small wiggle > at the origin is id > entical. My conclusion is that the two PSPs are literally the same. > > Further tests were done by replace local PP and Beta sections in > O.pbe-mt.UPF one by one by the corresponding section from 08-O.PBE.fake.UPF, > and the difference is negligible as compared to 2.d. > > In the end, I replaced section in O.pbe-mt.UPF with that from > 08-O.PBE.fake.UPF, and kept everything else unchanged, the lattice constant > increased from 4.587 to 4.633. > > 8.d: O.pbe-mt.8.UPF ( section modified) > a=4.633 > > In the end, I was quite confused about the fact that a very small change in > the mesh (<5d-3 max at 80 a.u.) can cause a difference in the lattice > constant by 1%. > > Best > Deyu Lu > > > Deyu Lu > Assistant Physicist, Theory & Computation Group > the Cente
[Pw_forum] LDA+U & phonon
Dear all, I was wondering if the LDA+U has been implemented in the phonon code in CVS version of the code or not? Yours, M. Abbasnejad, University of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/d029c8d5/attachment.htm
[Pw_forum] Born effective charge
Thanks for your reply. I am working on one of the orthorhombic structures of TiO2. and it is the first time I have faced this problem. Yours, M. Abbasnejad University of Tehran On Thu, Apr 7, 2011 at 12:04 PM, Stefano de Gironcoli wrote: > what is your system ? > born effective charges are not necessarily hermitian although very often > they are. > stefano > > > On 04/07/2011 09:28 AM, mohaddeseh abbasnejad wrote: > > Dear all, > > Trying to calculate the born effective charges of my case, the obtained > diagonalized principal values of effective charge tensor have imaginary > part. > > The system has been relaxed carefully using Perdew-Zunger ultrasoft > psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ integration in > a 6?6?6 grid with 27 reduced > number of k points in the irreducible edge of the 1st BZ. > > What may cause the problem? > > > Thanks for any comment. > > Yours, > M. Abbasnejad > University of Tehran > > > > ___ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/83ec626d/attachment.htm
[Pw_forum] Born effective charge
Dear all, Trying to calculate the born effective charges of my case, the obtained diagonalized principal values of effective charge tensor have imaginary part. The system has been relaxed carefully using Perdew-Zunger ultrasoft psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ integration in a 6?6?6 grid with 27 reduced number of k points in the irreducible edge of the 1st BZ. What may cause the problem? Thanks for any comment. Yours, M. Abbasnejad University of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/a36ca6ae/attachment.htm
[Pw_forum] about pw2casino
Dear developers, I have a question regarding the pw2casino code. I have noticed that when the code tries to extract the coefficients of wave function for a desired k-point, the value of the mentioned point differs in the pwfn.data; e.g (1.0 0.0 0.0) --> ( 0.69 0.0 0.0) I wonder what is the cause? Yours, M. Abbasnejad - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110105/c53251c8/attachment.htm
[Pw_forum] error in pseudopotential generation
Dear users, I have faced this error while trying to generate a pseudopotential for Ti. %% from ld1_readin : error # 1 Two wavefunctions for the same l %% Can any one tell me what's wrong? Thanks in advance. This is my input file: title='Ti', zed=22.0, rel=1, iswitch=3, rlderiv=2.50, eminld=-4.0, emaxld=4.0, deld=0.02, nld=5, config='[Ne] 3s2 3p6 3d2 4s2 4p0', dft='PBE' / pseudotype=1 lloc=0, file_pseudopw='Ti.ncpp', ! nlcc=.true., ! rcore=0.8, / 5 3D 5 2 2.00 0.00 1.0 1.0 3P 4 1 6.00 0.00 2.7 2.7 4P 3 1 0.00 0.00 2.7 2.7 3S 2 0 2.00 -0.00 2.2 2.2 4S 1 0 2.00 -0.00 2.2 2.2 -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/99af169d/attachment.htm
[Pw_forum] Pseudopotential for Ti
Dear All, I wonder if anyone has the norm-conserving pseudopotential for Ti with 4 electrons? I need it for QMC calculations. Thanks in advance. - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100821/4bdc03c4/attachment.htm
[Pw_forum] KZK method
Dear Luke, Thanks for your reply. I meant that if I want to calculate the LDA energy with a L*L*L mesh using KZK functional ( for correction of QMC L*L*L supercell calculation): E=Edmc(L*L*L)+Elda-converged-Elda-kzk(L*L*L) Do i have to relax structure, because for example the stresses on the structure with KZK correction and L*L*L mesh are not small at all? Thanks in advance. Yours, Mohaddeseh On Thu, Jun 10, 2010 at 9:14 PM, Luke Shulenburger wrote: > Are you meaning that you would like to use a nonuniform mesh of > kpoints to generate a supercell from your DFT calculation? If so, I > have some code that I have been using that computes the volume for KZK > from cell volume * number of k_points enumerated. > > Luke Shulenburger > Geophysical Laboratory > Carnegie Institution of Washignton > > On Thu, Jun 10, 2010 at 3:39 AM, mohaddeseh abbasnejad > wrote: > > > > Dear all, > > > > In order to perform KZK correction, I wonder if it is needed to relax the > > L*L*L structure? > > > > Thanks in advance. > > > > Yours, > > Mohaddeseh > > > > > > > > On Mon, Jun 7, 2010 at 7:51 PM, William Parker < > wparker at mps.ohio-state.edu> > > wrote: > >> > >> Hi Mohaddeseh, > >> > >> KZK is in QE. Just use input_dft='kzk', and QE will use the volume of > >> your cell to calculate the finite-size correction. Compare that to the > >> value using PZ-LDA to get your correction for QMC. > >> > >> --William > >> > >> == > >> William Parker Tel : +1 (614) 292-2887 > >> Graduate Research Associate Fax : +1 (614) 292-7557 > >> Ohio State University > >> Department of Physics > >> 191 West Woodruff Avenueemail: wparker at mps.ohio-state.edu > >> Columbus, OH 43210-1117 > >> http://www.physics.ohio-state.edu/~wparker<http://www.physics.ohio-state.edu/%7Ewparker> > >> U.S.A. > >> > >> Office: 2025 Physics Research Building > >> == > >> > >> On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote: > >> > >> > Dear all, > >> > > >> > Would you please let me know if KZK method (Kwee, Zhang, and Krakauer) > >> > has > >> > been implemented in PWscf code? If so, how should I use it? > >> > Thanks in advance. > >> > > >> > Yours, > >> > - > >> > > >> > Mohaddeseh Abbasnejad, > >> > Room No. 323, Department of Physics, > >> > University of Tehran, North Karegar Ave., > >> > Tehran, P.O. Box: 14395-547- IRAN > >> > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > >> > Cellphone: +989177317514 > >> > E-Mail: m.abbasnejad at gmail.com > >> > Website: http://physics.ut.ac.ir > >> > > >> > - > >> > > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > > - > > > > Mohaddeseh Abbasnejad, > > Room No. 323, Department of Physics, > > University of Tehran, North Karegar Ave., > > Tehran, P.O. Box: 14395-547- IRAN > > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > > Cellphone: +989177317514 > > E-Mail: m.abbasnejad at gmail.com > > Website: http://physics.ut.ac.ir > > > > - > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100610/1b6a1791/attachment.htm
[Pw_forum] KZK method
Dear all, In order to perform KZK correction, I wonder if it is needed to relax the L*L*L structure? Thanks in advance. Yours, Mohaddeseh On Mon, Jun 7, 2010 at 7:51 PM, William Parker wrote: > Hi Mohaddeseh, > > KZK is in QE. Just use input_dft='kzk', and QE will use the volume of > your cell to calculate the finite-size correction. Compare that to the > value using PZ-LDA to get your correction for QMC. > > --William > > == > William Parker Tel : +1 (614) 292-2887 > Graduate Research Associate Fax : +1 (614) 292-7557 > Ohio State University > Department of Physics > 191 West Woodruff Avenueemail: wparker at mps.ohio-state.edu > Columbus, OH 43210-1117 > http://www.physics.ohio-state.edu/~wparker<http://www.physics.ohio-state.edu/%7Ewparker> > U.S.A. > > Office: 2025 Physics Research Building > ====== > > On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote: > > > Dear all, > > > > Would you please let me know if KZK method (Kwee, Zhang, and Krakauer) > has > > been implemented in PWscf code? If so, how should I use it? > > Thanks in advance. > > > > Yours, > > - > > > > Mohaddeseh Abbasnejad, > > Room No. 323, Department of Physics, > > University of Tehran, North Karegar Ave., > > Tehran, P.O. Box: 14395-547- IRAN > > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > > Cellphone: +989177317514 > > E-Mail: m.abbasnejad at gmail.com > > Website: http://physics.ut.ac.ir > > > > - > > > _______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100610/0424af51/attachment.htm
[Pw_forum] KZK method
Dear all, Would you please let me know if KZK method (Kwee, Zhang, and Krakauer) has been implemented in PWscf code? If so, how should I use it? Thanks in advance. Yours, - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100607/7bf30b7c/attachment.htm
[Pw_forum] equilibrium volume
Dear all When I run an scf calculation for the equilibrium volume obtained by the Murnaghan-fit, the stresses are too far from zero. Should i expect this volume to be zero pressure volume, or there is a problem in the calculation? Thanx for any comment -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091220/93074f60/attachment.htm
[Pw_forum] Born effective charge
Dear Andrea, I think you are right. Now I have checked it on another computer and it is working properly. and actually there is any problem with the input files. As you have mentioned, I think there might be some problems with the system. Thank you very much for your comment. Yours, M. Abbasnejad On Thu, Dec 3, 2009 at 2:08 PM, Dal Corso Andrea wrote: > On Thu, 2009-12-03 at 12:55 +0330, mohaddeseh abbasnejad wrote: > > Dear Andrea, > > > > I am using version 4.1 of QE. > > 4.1 is working on my PC with one or two processors with one or two > pools. It seems a problem of your system/ compiler / libraries. Did you > check the examples? Do they work? > > Andrea > > > > > > Yours, > > M. Abbasnejad > > > > > > On Thu, Dec 3, 2009 at 12:46 PM, Dal Corso Andrea > > wrote: > > On Wed, 2009-12-02 at 22:53 +0330, mohaddeseh abbasnejad > > wrote: > > > Dear Prof. Baroni, > > > > > > You are completely right. > > > Here are the input files for Phonon calculation as an > > attachment. > > > Yours, > > > M. Abbasnejad > > > > > > > > > > Which version of QE are you using? I am not able to reproduce > > your > > problem on my PC. > > > > > > Andrea > > > > > > > > > > > > > > > > > On Wed, Dec 2, 2009 at 10:18 PM, Stefano Baroni > > > > > wrote: > > > How can we know if you do not provide any details on > > your > > > input files? SB > > > > > > > > > On Dec 2, 2009, at 9:41 AM, mohaddeseh abbasnejad > > wrote: > > > > > > > > > > > > > > Hi, > > > > > > > > Trying to calculate the born effective charges of > > my case, I > > > > get NAN. The structure has been relaxed carefully. > > > > What may cause the problem? > > > > Thanks for any comment. > > > > > > > > Yours, > > > > M. Abbasnejad > > > > University of Tehran > > > > > > > > -- > > > > > > - > > > > > > > > Mohaddeseh Abbasnejad, > > > > Room No. 323, Department of Physics, > > > > University of Tehran, North Karegar Ave., > > > > Tehran, P.O. Box: 14395-547- IRAN > > > > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 > > 4781 > > > > Cellphone: +989177317514 > > > > E-Mail: m.abbasnejad at gmail.com > > > > Website: http://physics.ut.ac.ir > > > > > > > > > > - > > > > > > > > > > > > ___ > > > > Pw_forum mailing list > > > > Pw_forum at pwscf.org > > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > --- > > > Stefano Baroni - SISSA & DEMOCRITOS National > > Simulation > > > Center - Trieste > > > http://stefano.baroni.me [+39] 040 3787 406 (tel) > > -528 (fax) / > > > stefanobaroni (skype) > > > > > > > > > La morale est une logique de l'action comme la > > logique est une > > > morale de la pens?e - Jean Piaget > > > > > > > > > Please, if possible, don't send me MS Word or > > PowerPoint > > > attachments > > > Why? > > > See: > > http://www.gnu.org/philosophy/no-word-attachments.html > > > > &
[Pw_forum] Born effective charge
Dear Prof. Baroni, You are completely right. Here are the input files for Phonon calculation as an attachment. Yours, M. Abbasnejad On Wed, Dec 2, 2009 at 10:18 PM, Stefano Baroni wrote: > How can we know if you do not provide any details on your input files? SB > > On Dec 2, 2009, at 9:41 AM, mohaddeseh abbasnejad wrote: > > Hi, > > Trying to calculate the born effective charges of my case, I get NAN. The > structure has been relaxed carefully. > What may cause the problem? > Thanks for any comment. > > Yours, > M. Abbasnejad > University of Tehran > > -- > --------- > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > Cellphone: +989177317514 > E-Mail: m.abbasnejad at gmail.com > Website: http://physics.ut.ac.ir > > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > >--- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de > la pens?e - Jean Piaget > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/d6cbb623/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: ph.in Type: application/octet-stream Size: 260 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091202/d6cbb623/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: test.in Type: application/octet-stream Size: 933 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091202/d6cbb623/attachment-0001.obj
[Pw_forum] Born effective charge
Hi, Trying to calculate the born effective charges of my case, I get NAN. The structure has been relaxed carefully. What may cause the problem? Thanks for any comment. Yours, M. Abbasnejad University of Tehran -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/f8978602/attachment.htm
[Pw_forum] pw2casino.x
Thank you. On Wed, Apr 29, 2009 at 12:12 AM, Paolo Giannozzi wrote: > mohaddeseh abbasnejad wrote: > > > After running the exapmle01 for Si, the total energy is -14.52 Ry. and > > when we run the post processing pw2casino.x, the total energy becomes > > -7.26 Ry. > > -7.26 Ha, not Ry > > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- --------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090429/4fab0f06/attachment.htm
[Pw_forum] pw2casino.x
Dear all, After running the exapmle01 for Si, the total energy is -14.52 Ry. and when we run the post processing pw2casino.x, the total energy becomes -7.26 Ry. Why are these results different from each other? Yours, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090429/633e8b90/attachment.htm
[Pw_forum] relax with casino pseudopotential
Thank you for your attention.
How can I run the calculation with using a complete mesh of k points?
Sincerely yours,
Mohaddeseh
On Thu, Apr 23, 2009 at 10:20 AM, mohaddeseh abbasnejad <
m.abbasnejad at gmail.com> wrote:
> I have attached the full input.
> Is it neccessary to send you the pseudopotential file too.
>
> Yours,
> Mohaddeseh
> On Thu, Apr 23, 2009 at 10:03 AM, mohaddeseh abbasnejad <
> m.abbasnejad at gmail.com> wrote:
>
>>
>> I run the calculation for the Si.
>> The input data were as follows:
>>
>> ibrav= 2, celldm(1) =10.57, nat= 2, ntyp= 1,
>>
>> ecutwfc =18.0, nosym=.true.,
>> K_POINTS {automatic}
>>
>> 1 1 1 1 1 1
>>
>> Yours,
>> Mohaddeseh
>>
>>
>>
>> On Wed, Apr 22, 2009 at 10:49 PM, Stefano Baroni wrote:
>>
>>> which system? with which input data? SB
>>>
>>> On Apr 22, 2009, at 6:38 PM, mohaddeseh abbasnejad wrote:
>>>
>>>
>>> Dear all,
>>>
>>> Why does the stresses in the run with the converted CASINO
>>> pseudopotential, using 1 1 1
>>> k points, have the undiagonal elements?
>>>
>>> Thanks in advance.
>>>
>>> Yours,
>>> Mohaddeseh
>>>
>>>
>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>>
>>> ---
>>> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
>>> Trieste
>>> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
>>> stefanobaroni (skype)
>>>
>>> La morale est une logique de l'action comme la logique est une morale
>>> de la pens?e - Jean Piaget
>>>
>>> Please, if possible, don't send me MS Word or PowerPoint attachments
>>> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> --
>>
>>
>
>
> --
> -
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
> Cellphone: +989177317514
> E-Mail: m.abbasnejad at gmail.com
> Website: http://physics.ut.ac.ir
>
> -
>
>
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail: m.abbasnejad at gmail.com
Website: http://physics.ut.ac.ir
-
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[Pw_forum] relax with casino pseudopotential
I have attached the full input.
Is it neccessary to send you the pseudopotential file too.
Yours,
Mohaddeseh
On Thu, Apr 23, 2009 at 10:03 AM, mohaddeseh abbasnejad <
m.abbasnejad at gmail.com> wrote:
>
> I run the calculation for the Si.
> The input data were as follows:
>
> ibrav= 2, celldm(1) =10.57, nat= 2, ntyp= 1,
>
> ecutwfc =18.0, nosym=.true.,
> K_POINTS {automatic}
>
> 1 1 1 1 1 1
>
> Yours,
> Mohaddeseh
>
>
>
> On Wed, Apr 22, 2009 at 10:49 PM, Stefano Baroni wrote:
>
>> which system? with which input data? SB
>>
>> On Apr 22, 2009, at 6:38 PM, mohaddeseh abbasnejad wrote:
>>
>>
>> Dear all,
>>
>> Why does the stresses in the run with the converted CASINO
>> pseudopotential, using 1 1 1
>> k points, have the undiagonal elements?
>>
>> Thanks in advance.
>>
>> Yours,
>> Mohaddeseh
>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>
>>
>> ---
>> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
>> Trieste
>> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
>> stefanobaroni (skype)
>>
>> La morale est une logique de l'action comme la logique est une morale de
>> la pens?e - Jean Piaget
>>
>> Please, if possible, don't send me MS Word or PowerPoint attachments
>> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>>
>>
>>
>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
>
>
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail: m.abbasnejad at gmail.com
Website: http://physics.ut.ac.ir
-
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[Pw_forum] relax with casino pseudopotential
I run the calculation for the Si.
The input data were as follows:
ibrav= 2, celldm(1) =10.57, nat= 2, ntyp= 1,
ecutwfc =18.0, nosym=.true.,
K_POINTS {automatic}
1 1 1 1 1 1
Yours,
Mohaddeseh
On Wed, Apr 22, 2009 at 10:49 PM, Stefano Baroni wrote:
> which system? with which input data? SB
>
> On Apr 22, 2009, at 6:38 PM, mohaddeseh abbasnejad wrote:
>
>
> Dear all,
>
> Why does the stresses in the run with the converted CASINO
> pseudopotential, using 1 1 1
> k points, have the undiagonal elements?
>
> Thanks in advance.
>
> Yours,
> Mohaddeseh
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de
> la pens?e - Jean Piaget
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] relax with casino pseudopotential
Dear all, Why does the stresses in the run with the converted CASINO pseudopotential, using 1 1 1 k points, have the undiagonal elements? Thanks in advance. Yours, Mohaddeseh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090422/b00b7a06/attachment.htm
[Pw_forum] vc-relax
Dear all, I was trying to do "vc-relax" for an orthorhombic unit cell consisting of 24 ions. I also put "nosym=.true.". At the end, I received this error: " End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping " Would you please help me? Yours, Mohaddeseh -- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090217/459aa053/attachment.html
[Pw_forum] pw2casino.x
Dear Gabriele, Thank you so much. I have another question too. If I use the simplest input file as follows, prefix = 'silicon', outdir = '/home/mohaddeseh/tmp/' / the output is as follows and doesn't contain any information about Geometry, G vectors and so on. Program POST-PROC v.4.1CVS starts ... Today is 9Feb2009 at 20:11:23 Writing file pwfn.data for program CASINO Kinetic energy 3.01269703220284 Local energy -2.26291401756337 Non-Local energy1.61122312220330 Ewald energy -8.34402473115134 xc contribution-2.37920332238950 hartree energy 0.525427024055568 Total energy -7.83679489264251 Would you please make a comment? Best wishes, Mohaddeseh -- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090209/23e54138/attachment-0001.htm
[Pw_forum] pw2casino.x
Dear all, I used the post-proceeding program pw2casino.x to deal with the input file as follows, but get the error result : prefix = 'silicon', outdir = '/home/mohaddeseh/tmp/' filplot = 'density' plot_num = 3 / Program POST-PROC v.4.1CVS starts ... Today is 9Feb2009 at 19:47:28 %% from pw2casino : error #19 reading inputpp namelist %% stopping ... Would you please help me? Thanks in advance. Yours, Mohaddeseh -- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090209/e6cf5de5/attachment.htm
[Pw_forum] relaxation
Dear Professor Eyvaz, Thanks for your comment. To be honest, no. But I decide to run this calculation in order to prepare a suitable input file for CASINO program. Unfortunately this program can't read pseudopotentials of PWscf form. I was wondering if you could help me? Best wishes, Mohaddeseh Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090208/6098bf64/attachment.htm
[Pw_forum] scf calculation
Dear all, I want to do scf calculation for Ni. I used tabulated pseudopotential from CASINO and converted it to one appropriate for PWscf.. As I run it, it gives me such an error: Program PWSCF v.4.1CVS starts ... Today is 7Feb2009 at 17:37:51 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 %% from read_pseudo_nl : error # 1 Reading pseudo file (BETA) %% stopping ... Would you please help me? Thanks in advance. Mohaddeseh -- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, End of North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090207/9bb8c481/attachment.htm
[Pw_forum] how to convert pseudopotential
Dear all, Could you please tell me which command I should use in order to convert a pp.data file written in the format of CASINO into a UPF file readable by PWscf? I attempted so much but I couldn't. It wants the number of wavefunction *files* that are using and I don't know what I should do exactly. Thanks in advance. Best Regards, Mohaddeseh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090203/35fd5b51/attachment.htm
[Pw_forum] pseudopotential
Dear all, I am using latest version of PWscf (4.1CVS release). I want to use casino2upf.x utility but I can't find its self explanatory. Would you please help me? Thanks in advance. Regards, Mohaddeseh -- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran,End of North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090203/85daf53c/attachment.htm
[Pw_forum] converting pseudopotential
Dear all, Although I attempted so much to compile and run casino2upf.x, I couldn't find it. Would you please help me? Thanks in advance. Yours, Mohaddeseh On Wed, Jan 28, 2009 at 4:24 PM, Lorenzo Paulatto wrote: > On Wed, 28 Jan 2009 13:33:06 +0100, mohaddeseh abbasnejad < > m.abbasnejad at gmail.com> wrote: > > I have found that there is a utility in PWscf > > [...] > > But I couldn't find it. > > Well, have you found it or not? ;-) > In either case it is in upftools/; just eneter the directory and type "make > all". > > > Would you please tell me how I can use it? > > One you have compiled it you can run it from upftools/ like ./casino2upf.x > it'll ask you to provide the name of casino file (for input) and of the UPF > file (for output). > > cheers > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, End of North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090202/e271135d/attachment.htm
[Pw_forum] pw2casino
Hi, I have a question about pw2casino: How can I run pw2casino? please answer me,( *m.abbasnejad at gmail.com )* Kind regards, -- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, End of north Karegar Ave., Tehran, P.O.Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 E-Mail:*m.abbasnejad at gmail.com * Website: *http://physics.ut.ac.ir <http://physics.ut.ac.ir%20> * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081216/8b84980b/attachment.htm
