[Wien] Huge volume variation in volume optimization
Dear Wien2k users, I am trying to work on volume optimization of a doped material, CdSiAsBi. The base material was CdSiAs2 and then it was doped with a bismuth atom (in a 1x1x1 supercell). The structure thus changes from tetragonal body centred (CdSiAs2) to orthorhombic body centred (CdSiAsBi). I tried doing the volume optimization with constant a:b:c ratio (option 1) and it took a pretty large volume percent variation to obtain an energy minimum in the energy vs. volume plot. As can be seen from the ps file and optimize.job, I had to vary the volume upto 32% to obtain a decent curve. Somehow this much of volume variation does not look okay to me. Can I proceed with this or is there a problem with it? Is this much of volume variation okay? I have attached the structure files, optimize.job and energy vs. vol plots for reference. regards, Ushma Ahuja Faculty of Engineering M. L. Sukhadia University Udaipur, India CdSiAs2.struct Description: Binary data CdSiAsBi.struct Description: Binary data energy _vs_vol.ps Description: PostScript document optimize.job Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] w2web interface not launching from web browser
Yes, I tried doing the setup with just 'localhost' and it still gives the same error message (host name lookup failure). Infact just after the installation/setup of w2web, this same message occurs on the terminal, clearly indicating that there has been some problem in the setup itself. regards, Ushma ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] re-initialization issue with mBJ on reducing RMT
Dear Wien 2k users, I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell. Scf convergence with pbe-sol gga was successful and error free (I reduced the RMT by 5%) so I proceeded with mBJ calculations. While running the scf with mBJ potential, I got an error in LAPW1: Select: No energy limit found for atom2, L=0 Select: Ebottom 2.97919, Etop -200.000. Now I am trying to reduce the RMT more or change the energy between core and valence states to rectify this error. If I do that, do I need to reinitialize and run pbe sol again and then switch to mBJ calc? or can I directly re-initialize in some way for mBJ calc only? rgds Ushma Ahuja ML Sukhadia University Udaipur, India___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Segmentation fault error in LAPW0
Dear Wien2k users, I have Wien2k 12.1 installed on i7 8-core with OS Red Hat Linux 5.0. (ifort 12.1 compiler l_fcompxe_2011.10.319. For using Wien in parallel, I employed openmpi_1.4.5 along with fftw_3.3.3 and scalapack 2.0.2) Potentials other than mBJ yield fine results without any problem. But with mBJ, I am getting the following error in the first cycle of scf: LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred ImagePCRoutineLine Source lapw0 0805558B c3fft_1_119 fftpack_helpers.f lapw008060D5D fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080CE27C vresp_ 106 vresp.F lapw0 080E23FA xcpot3_ 147 xcpot3.F lapw0 080A136A MAIN__ 1935 lapw0.F lapw0 08053D94 Unknown Unknown Unknown libc.so.00094FDEC Unknown Unknown Unknown lapw0 08053CB1 Unknown Unknown Unknown stop error As suggested in an earlier Wien2k mail, I edited SRC_lapw0/fft_modules.f and SRC_lapw0/vresp.f files but got the same error again. (I used this patch http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html ) Help needed for this problem! regards, Ushma Ahuja Faculty of Engineering M .L. Sukhadia University, Udaipur India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien and XCrySDen Installation problem: access to root denied!
Thank you very much Dr. Marks and Dr. Blaha. I rebooted my system with rescue mode and edited the bashrc file. The wrong line added in bashrc was creating all the trouble. Thanks! regards, Ushma Ahuja ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Mismatch of bandstructure in test run for TiC
Dear Wien2k users, After installing Wien2k_12.1 in parallel mode, I tried to reproduce and match the TiC band structure as given in the User's Guide (UG). I followed every step and all parameters as given in the UG in creating the structure, initialization, scf run and the tasks thereafter. While doing the same, I noticed the following: 1. SCF completed in 12 iterations (I used k-point parallel run for scf) while in the UG it is given as only 11 iterations!!? 2. In the bandstructure, the maximum energy (peak like structure) of band at gamma-point near fermi energy level comes out to be quite less than 1 ev, while in the UG, this energy is shown as about 1 ev. Further, I obtained the fermi energy at 0.74298 Ry and the total energy as -1783.9566 Ry. I am confused over the reproducability of the TiC bandstructure here. What can be possibly wrong? I have attached a picture of the bands here as a jpg file here. PS: I could not find the sample TiC files in the Wien2k_12.1 package so I had to do all the comparisons using the UG only. If possible, kindly forward the essential sample files like TiC.scf, TiC.outputt etc. so that I can match the results exactly. regards, Ms. Ushma Ahuja Faculty of Engineering Mohan Lal Sukhadia University Udaipur, Indiaattachment: TiC_manual_parallel.jpg___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Wien and XCrySDen Installation problem: access to root denied!
Dear Wien2k users, I am trying to install Wien2k_12.1 and xcrysden on a new I7 8-core machine. All installations are being done in root. I managed to successfully install Wien2k_11.1 in parallel mode (compiler Intel Composer XE 2011 10.319, other environment: openmpi-1.4.5, fftw-3.3.3, scalapack-2.0.2). After doing a test run for TiC successfully, I proceeded with installation of xcrysden. After following the configuration steps of xcrysden, I added the line source ~/ .bashrc in the bashrc file. After that, I followed the following steps (conducted at root prompt of terminal) cd xcrysden cd XCrysD_src/xcrysden make install I did not notice any change after this and then I entered at the same terminal prompt source ~/ .bashrc Now my problem here is that as soon as I pressed enter after this command, something went wrong and the terminal prompt disappeared. Slowly all processors started getting 100% engaged in 'bash' job (as seen from system manager tab). I tried to stop it using ctrl+c at the terminal. Nothing happened. I could write anything on the terminal but no response was there from the system and also I could not see anything else on the terminal except whatever I wrote. No jobs could run. After some time, ctrl+c rendered me a new prompt line at the terminal (bash 3.1 ~# instead ofroot@ocaldomain ~#) and with this prompt line, I could see the system response to whatever commands I wrote on the terminal and also I could run jobs. However, if I entered any command to change the directory, the working directory would change without any change in the prompt line. It would always remain bash 3.1~#. At this stage, I restarted the computer and then when I tried to log into root, the following message appeared in a dialog box: Your session only lasted less than 10 seconds. If you have not logged out yourself, this could mean that there is some installation problem or that you may be out of diskspace. Try logging in with one of the failsafe sessions to see if you can fix this problem. with the .xsession-error reading as localuser:root being added to access control list. No profile for user 'root' found I was able to login through local user without any problem. Only with root this message occurs. I tried logging in GNOME and KDE sessions but again I could not log into root with them. As suggested, I tried logging in with a failsafe session, but the failsafe terminal disappears in less than 10 seconds, leaving no time to attempt fixing anything. I also tried to log into root through the local user's terminal. but the login failed again. I request Wien users to kindly suggest me steps so that I can login as root and further assume working on Wien. Also, kindly guide me that after getting out of this problem, how I can run Wien jobs in local user (I have done the installations in root). What changes do I need to make and where? (Please excuse the long mail!) Thanks, Ms. Ushma Ahuja Faculty of Engineering Mohan Lal Sukhadia University Udaipur, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
