[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file
You need to look at the transition from filled (last number 1 for spin polarized, 2 if not) to empty; both bands you showed are full. Look at higher energies. Hunch, it has oxygen vacancies and these will not show that well in the XRD intensities. Check the stoichiometry by hand, and also look at the bond valence sums. The later are given roughly in case.outputnn or you can use KDIST (not a Wien2k code, but free to download, google it). Almost certainly it is something like this, or something worse such as you have the metal composition wrong and impurities, perhaps even antiferromagnetic ordering. Wrong models often converge badly. On Jul 16, 2011 12:01 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear Laurence Marks Sir, a) Sir it is an insulator experimentallyconductivity 10^(-7) S/cm But as you have told I can not find any gap from the dirty DOS as given below. band 154 -0.0035740378 0.0033882757 0.10D+01 band 155 0.0044596281 0.0079912962 0.10D+01 Then why it is not showing any gap?we still believe that structural model is ok! b) convergence criteria are 0.0001 for both energy and charge final value of :DIS is 0.0070262 Charge convergence is achieved up to 0.0438054 Energy convergence is achieved up to 0.000296635 c) No I am not doing a minimization...rather a normal SCF Sir, the XRD is same as it is obtained experimentally. It has exactly the same number of peaks at same relative intensity at the same 2theta value. But from dirty DOS it is clear that the material is not showing any gap while we are trying to force it by applying GGA+U. May be this is the reason for not having the convergence yet!.now we have to find out the reason for this. Any suggestion in this regard will be very helpful for us. with best regards, On Thu, Jul 14, 2011 at 7:15 PM, Laurence Marks L-marks at northwestern.edu wrote: If you really have an insulator, then it should not take 120 iterations to converge -- something must be wrong. a) Is it really an insulator? Look in case.output2up which gives a dirty DOS, i.e. a printout of which states are occupied and their energy. Is there a gap? b) What convergence criteria are you using? What is the (final) value of :DIS? c) Are you doing a minimization (MSR1a), in which case 120 iterations is fine. I suggest that you do not try mBJ, it is harder to converge and should only be used as a final test. N.B., are you sure that the XRD is the same -- check numbers not just spacings as the later are determined by your choice of cell. 2011/7/14 shamik chakrabarti shamikphy at gmail.com: Dear Laurence Marks Sir and wien2k users, Sorry for late reply to this mail. Actually I was trying to solve the compilation problem and eventually able to solve it by getting a hints from the previous mail in the mailing list. After changing -pthread to -lpthread in Linker flag OPTION we saw that wien2k was able to run as before. Sir, I now want to discuss the next problem about 130 iterations. I was running calculation on a spinel compound with space group Fd3m and having different occupancies at the same lattice site. To incorporate those occupancies we have generated a 56 atom supercell with target lattice primitive. By giving the lattice parameters and structural coordinates of the supercell in another software viz. powdcell we have observed that it is giving the same XRD pattern as we have obtained experimentally. So as far as the structural model is concerned it should be alright. We have used 14 K points and mixing parameter 0.2 with mixing scheme MSR1. Now my questions are the following: (i) As it is an oxide material having insulating property, we have used GGA+U approach with a U = 5eV for Fe. Is it possible that different U value may improve the convergence? (ii) Should we go for MBJ type potential? (iii) Except the above two alternatives is there any other approach which can help us to reach near the actual physical model by improving the convergence? Any response will be very helpful for us. Thanking you, with best regards, On Mon, Jul 11, 2011 at 8:17 PM, Laurence Marks L-marks at northwestern.edu wrote: The error is exactly what it says it is. Possible sources: a) After your power failure you did not appropriately mount the intel libraries across computers b) They are not in your library path (source the appropriate XXX.sh and/or XXX.csh in the location where they are installed, checking this with, for instance, which ifort). c) You do not have your .bashrc or other initializing correct to include the appropriate libraries. d) You do not have the intel libraries in your default library path -- do man ldd, man ldconfig and ldd $WIENROOT/lapw0 then think about the output and information. None of these are Wien2k problems, they are problems with your OS. In the future I would suggest that you use -i-static which will
[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file
Also, albeit going a bit outside DFT, you might have a superstructure that would be hard to see with lab XRD. Check the weak peaks in the difference, the (Reitfeld?) R1 as well as whether Shelx suggests twinning or something else. See if someone can check with TEM. On Jul 16, 2011 3:37 AM, Laurence Marks L-marks at northwestern.edu wrote: You need to look at the transition from filled (last number 1 for spin polarized, 2 if not) to empty; both bands you showed are full. Look at higher energies. Hunch, it has oxygen vacancies and these will not show that well in the XRD intensities. Check the stoichiometry by hand, and also look at the bond valence sums. The later are given roughly in case.outputnn or you can use KDIST (not a Wien2k code, but free to download, google it). Almost certainly it is something like this, or something worse such as you have the metal composition wrong and impurities, perhaps even antiferromagnetic ordering. Wrong models often converge badly. On Jul 16, 2011 12:01 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear Laurence Marks Sir, a) Sir it is an insulator experimentallyconductivity 10^(-7) S/cm But as you have told I can not find any gap from the dirty DOS as given below. band 154 -0.0035740378 0.0033882757 0.10D+01 band 155 0.0044596281 0.0079912962 0.10D+01 Then why it is not showing any gap?we still believe that structural model is ok! b) convergence criteria are 0.0001 for both energy and charge final value of :DIS is 0.0070262 Charge convergence is achieved up to 0.0438054 Energy convergence is achieved up to 0.000296635 c) No I am not doing a minimization...rather a normal SCF Sir, the XRD is same as it is obtained experimentally. It has exactly the same number of peaks at same relative intensity at the same 2theta value. But from dirty DOS it is clear that the material is not showing any gap while we are trying to force it by applying GGA+U. May be this is the reason for not having the convergence yet!.now we have to find out the reason for this. Any suggestion in this regard will be very helpful for us. with best regards, On Thu, Jul 14, 2011 at 7:15 PM, Laurence Marks L-marks at northwestern.edu wrote: If you really have an insulator, then it should not take 120 iterations to converge -- something must be wrong. a) Is it really an insulator? Look in case.output2up which gives a dirty DOS, i.e. a printout of which states are occupied and their energy. Is there a gap? b) What convergence criteria are you using? What is the (final) value of :DIS? c) Are you doing a minimization (MSR1a), in which case 120 iterations is fine. I suggest that you do not try mBJ, it is harder to converge and should only be used as a final test. N.B., are you sure that the XRD is the same -- check numbers not just spacings as the later are determined by your choice of cell. 2011/7/14 shamik chakrabarti shamikphy at gmail.com: Dear Laurence Marks Sir and wien2k users, Sorry for late reply to this mail. Actually I was trying to solve the compilation problem and eventually able to solve it by getting a hints from the previous mail in the mailing list. After changing -pthread to -lpthread in Linker flag OPTION we saw that wien2k was able to run as before. Sir, I now want to discuss the next problem about 130 iterations. I was running calculation on a spinel compound with space group Fd3m and having different occupancies at the same lattice site. To incorporate those occupancies we have generated a 56 atom supercell with target lattice primitive. By giving the lattice parameters and structural coordinates of the supercell in another software viz. powdcell we have observed that it is giving the same XRD pattern as we have obtained experimentally. So as far as the structural model is concerned it should be alright. We have used 14 K points and mixing parameter 0.2 with mixing scheme MSR1. Now my questions are the following: (i) As it is an oxide material having insulating property, we have used GGA+U approach with a U = 5eV for Fe. Is it possible that different U value may improve the convergence? (ii) Should we go for MBJ type potential? (iii) Except the above two alternatives is there any other approach which can help us to reach near the actual physical model by improving the convergence? Any response will be very helpful for us. Thanking you, with best regards, On Mon, Jul 11, 2011 at 8:17 PM, Laurence Marks L-marks at northwestern.edu wrote: The error is exactly what it says it is. Possible sources: a) After your power failure you did not appropriately mount the intel libraries across computers b) They are not in your library path (source the appropriate XXX.sh and/or XXX.csh in the location where they are installed, checking this with, for instance, which ifort). c) You do not have your .bashrc or other initializing
[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file
If you really have an insulator, then it should not take 120 iterations to converge -- something must be wrong. a) Is it really an insulator? Look in case.output2up which gives a dirty DOS, i.e. a printout of which states are occupied and their energy. Is there a gap? b) What convergence criteria are you using? What is the (final) value of :DIS? c) Are you doing a minimization (MSR1a), in which case 120 iterations is fine. I suggest that you do not try mBJ, it is harder to converge and should only be used as a final test. N.B., are you sure that the XRD is the same -- check numbers not just spacings as the later are determined by your choice of cell. 2011/7/14 shamik chakrabarti shamikphy at gmail.com: Dear Laurence Marks Sir and wien2k users, ?? ? ? ? ? ? ? ?Sorry for late reply to this mail. Actually I was trying to solve the compilation problem and eventually able to solve it by getting a hints from the previous mail in the mailing list. After changing -pthread to -lpthread in Linker flag OPTION we saw that wien2k was able to run as before. Sir, I now want to discuss the next problem about 130 iterations. I was running calculation on a spinel compound with space group Fd3m and having different?occupancies at the same lattice site. To incorporate those occupancies we have generated a 56 atom supercell with target lattice primitive. By giving the lattice parameters and structural coordinates of the supercell in another software viz. powdcell we have observed that it is giving the same XRD pattern as we have obtained experimentally. So as far as the structural model is concerned it should be alright. We have used 14 K points and mixing parameter 0.2 with mixing scheme MSR1. ?Now my questions are the following: (i) As it is an oxide material having insulating property, we have used GGA+U approach with a U = 5eV for Fe. Is it possible that ?? different U value may improve the convergence? (ii) Should we go for MBJ type potential? (iii) Except the above two alternatives is there any other approach which can help us to reach near the actual physical model by ?? ? improving the convergence? Any response will be very helpful for us. Thanking you, with best regards, On Mon, Jul 11, 2011 at 8:17 PM, Laurence Marks L-marks at northwestern.edu wrote: The error is exactly what it says it is. Possible sources: a) After your power failure you did not appropriately mount the intel libraries across computers b) They are not in your library path (source the appropriate XXX.sh and/or XXX.csh in the location where they are installed, checking this with, for instance, which ifort). c) You do not have your .bashrc or other initializing correct to include the appropriate libraries. d) You do not have the intel libraries in your default library path -- do man ldd, man ldconfig and ldd $WIENROOT/lapw0 then think about the output and information. None of these are Wien2k problems, they are problems with your OS. In the future I would suggest that you use -i-static which will avoid these issues. N.B., 130 iterations is an awfully large number unless you are running a minimization. If this is just a straight scf then something is very wrong with your physical model. 2011/7/11 shamik chakrabarti shamikphy at gmail.com: Dear Wien2k users, ?? ? ? ? ? ? ? ? ? ? ? ?I was running a calculation for a 56 atom unit cell. It has run for 130 iterations so far, but after that due to power failure the system got shut down. When we want to start the calculation from where it ends, we have chosen the run anyway option. But then it stopped showing the following error: /home/shamik81/WIEN2k/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory ? stop error Although the shared libraries are at its proper place (in intel64/lib/mkl) it is showing the above error. As wien2k?has been compiled properly and has already run for 130 iterations without any trouble what is the cause for such an error? We are using composerxe-2011.4.191 compiler and wien2k 11 for our calculation We are not able to figure out the reason of such an error and can not move any further. Any response in this regard will be highly appreciated. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron
[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file
Dear Wien2k users, I was running a calculation for a 56 atom unit cell. It has run for 130 iterations so far, but after that due to power failure the system got shut down. When we want to start the calculation from where it ends, we have chosen the run anyway option. But then it stopped showing the following error: /home/shamik81/WIEN2k/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory stop error Although the shared libraries are at its proper place (in intel64/lib/mkl) it is showing the above error. As wien2k has been compiled properly and has already run for 130 iterations without any trouble what is the cause for such an error? We are using composerxe-2011.4.191 compiler and wien2k 11 for our calculation We are not able to figure out the reason of such an error and can not move any further. Any response in this regard will be highly appreciated. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110711/1fef0013/attachment.htm
