[Wien] problem in obtaining graphs for charge density and band structure for TiC
Dear Varsha Goyal, Try to calculate charge density with XCrysDen (first download and install from http://xcrysden.org) as described in the User Guide. regards, Yurko 2010/9/7 Varsha Goyal email.varsha at gmail.com: Dear Prof. Blaha, It is to bring to your kind notice that while working on TiC problem as per instruction in the user manual we are able to obtain the density of states curves X ray spectra as given in the manual. However when we tried charge density plots the band structure diagram, the same are not? obtained. Also, we do not get any error message.The reason for the same is not clear to us. In manual there is a mention of installing gnu plot? but it is not clear as from which source and how it can be installed on Linux platform.But since the density of states diagram X ray spectra are obtained as given in the manual, we expect that the charge density plots and band structure diagrams are not? being obtained due to some other problem. I therefore request you? to kindly suggest some solution for the problem.If it is due to the requirement of gnu plot then kindly? suggest the source and procedure for installing the same. Thanking you, ?Yours Sincerely Varsha goyal ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] compilation error
Another possibility to fix this error is to add -I/opt/path-to-your-mkl/include to FP options. 2010/8/30 Maxim Rakitin rms85 at physics.susu.ac.ru Dear Lagoun, I also met this problem during compilation of WIEN2k v10. The problem was easily fixed when I sourced mkl environment file (in my system there are some such files in /opt/intel/mkl/10.0.3.020/tools/environment) by command like: source /opt/intel/mkl/10.0.3.020/tools/environment/mklvarsem64t.sh This command automatically writes $INCLUDE variable, which is needed to find mkl_vml.f file. Use appropriate MKL path and type of your system (32, 64 or em64t) and place this command to your .bashrc or .cshrc file. I hope this will help you. Best regards, Maxim Rakitin 30.08.2010 12:28, lagoun brahim ?: dear wien2k user's i have a SMP machine when i compile the lapw(0.1.2)para i have the following message of error: W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' include 'mkl_vml.fi' ---^ compilation aborted for W2kinit.F (code 1) make[1]: *** [W2kinit.o] Error 1 make[1]: Leaving directory `/home/wien/SRC_lapw0' make: *** [para] Error 2 i have an opensuse 10.3 64bits systeme with intel fortran compiler 11.1/072 . the mkl library 10.2.5.035 . th mpich2 1.2.1p and the fftx library 2.1.5 any suggestion please here's my configuration script: compiler option: -FR -w -mp1 -prec_div -pad -DINTEL_VML -O3 -xT LD_FLAGS:PATH to ifort lib -i-static -lguide_stats -lsvml -lpthread R_LIBS:PATH to MKL em64t lib lapack blas lguide lpthread for parallel: compiler mpif90 LIBS mkl:scalapack blacs +fttw_mpi and fftwlib thank's ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100902/e8db6622/attachment.htm
[Wien] Bad formation energies for the charged vacancies
Thank you for the answers. The problem now becomes more clear to me. The question is then how to do a realistic charged cell calculation with meaningful energies taking account of the effect of a potential shift? If vacuum is available one can determine the potential shift and correct; one can also calibrate the value of a core level and use this to determine the shift (with reservations) but it would be nice to have a more elegant method.. I have actually tried to do this with Mg 2p electrons of MgH2, but with no success. For the neutral cell we have one localized peak centered at approximately -42.5 eV below the Fermi level, and when we add a charge the peak delocalizes and is splitted into two smaller peaks due to the Stark effect. And yes, it is shifted to about +/- 2 eV depending on the charge sign, but I don't know how to measure a shift in this case. But suppose we just take the center of the further located peak and it will give the largest possible value of the shift, this will not improve the results significantly... i didn't check it for the deeper 1s states, but it should give the similar results. -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Bad formation energies for the charged vacancies
Thank you for the replies. I thought that such a correction was already done in Wien2k. I should have noticed the warning in case.scf0 file: :WARN :CHARGED CELL with -1.000 an energy correction like C Q**2/(L eps) is not included (PRB51,4014; PRB73,35215) I'm not sure if I understand it correctly: 1. The value of V_0 is written in case.scf0 file and is marked as VCOUL-ZERO for each atom. So, should one take the sum of VCOUL-ZERO of all the atoms? 2. As V_0 is arbitrarily defined, one should make some reference calculation and use the potential difference V_0(q)-V_0_ref, right?. So, is the problem that the shift which corresponds to zero is different for the different charge states and we cannot just take the value of V_0 from the neutral cell as the reference? Or, will the calculation for an empty cell (0 electrons) be such a reference? with kind regards, Yurko On 24 February 2010 22:58, Laurence Marks L-marks at northwestern.edu wrote: Did you try (from one of Freeman's papers I believe): -Q*V_0(Q)/2 where Q is the excess charge of the cell (-ve for a negative cell) and V_0(Q) is the vacuum Coulomb potential in the calculation which is a function of Q which will depend upon the RMT. Note the factor of 2. I don't think this is in Wien2k at the moment, it needs to be added retroactively (or could in principle be added to the code). It is a long time ago and I seem to remember that this worked for the empty cell test, but no longer have the data, so On Wed, Feb 24, 2010 at 3:18 PM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: I've started some tests after the first query and it seems we might miss a term in the total energy. I created a clmsum-file (density) which is constant and is normalized to one and put this into a cell with a single H nucleus. So it refers to the test case of a H+ ion in a lattice, where I do not add a constant background, but put the background charge into case.clmsum. When one switches off the XC-terms, the resulting E-tot contains the integral (rho *V-coul) and since rho is constant (equal to Q/volume), we get the average potential in the unit cell (not only the interstital, where it is zero anyway) multiplied by the constant rho). This term is missing when I put a clmsum file with rho=zero, but add a background charge by case.inm, while the resulting potentials are identical for the two methods. However, for a charged bulk system there is still a big problem, because V-coul is determined only up to a constant and is shifted arbitrarily such that the potential in the interstital is zero. In neutral calculations such a shift does not matter, since it will be canceled by the sum of eigenvalues, but when adding the constant background it matters. Thus, this correction term depends on RMT ? At the moment I'm not sure how I should continue. I think in other codes such a correction is added, but as mentioned, I guess the correction depends on the arbitrary choice of V-zero. Laurence Marks schrieb: Please see the next email on the list:http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008713.html I think this is right and you take V0 from case.output0 (it is printedthere). You should do an empty cell test (no electrons) to verify thisand the units of V0, perhaps also looking at the code itself -- andremember to check the limit as the distance between atoms gets large. On Wed, Feb 24, 2010 at 11:05 AM, Yurko Natanzonyurko.natanzon at gmail.com wrote: Dear Wien2k users and developers, I'd like to refresh the discussion about the total energies of the charged cells which took place three years ago: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008711.html I'm trying to calculate the formation energy of the Hydrogen vacancy in +/-1 charge states and find that the results are bad (much differ from the literature) although the formation energy of the neutral hydrogen vacancy is good. So my question arises if we can trust the values of the total energies for the charged cells in the recent version of Wien2k? To investigate this issue further I have performed the following tests: I've done the calculations of the total energy of Mg, MgH2 and GaN for three cases: neutral cell, cell with one electron removed (+1 charge) and a cell with an electron added (-1 charge). The results were compared with the same calculati on with another plane-wave code and are the following: - hcp Mg: Wien2k: E(+1)-E(0) = 0.245 Ry E(-1)-E(0) = -0.199 Ry Plane-Wave code: E(+1)-E(0) = -0.226 Ry E(-1)-E(0) = 0.281 Ry bcc MgH2 Wien2k: E(+1)-E(0) = 0.277 Ry E(-1)-E(0) = 0.085 Ry Plane-Wave code: E(+1)-E(0) = 0.024 Ry E(-1)-E(0) = 0.326 Ry fcc GaN Wien2k: E(+1)-E(0) = 1.12 Ry E(-1)-E(0) = -0.717 Ry Plane-Wave code: E(+1)-E(0) = -0.151 Ry E(-1)-E(0) = 0.443 Ry - In wien2k the charged cell was
[Wien] Bad formation energies for the charged vacancies
Dear Prof. Blaha, I have another question on the topic. Does this problem also affect the other quantities such as electron density, DOS and forces? If I need to perform a geometric optimization after I have added a charge, should I also apply the correction to the forces in order to get the correct ground state? with kind regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Bad formation energies for the charged vacancies
Dear Prof. Blaha and Prof. Marks, Thank you for your replies. I'm afraid about the following thing: the Markove-Payne-like (Phys. Rev. B 51, 4014) correction you propose should cancel the error which exists due to the repulsion of charged defects in the periodic crystal and results in some constant energy shift. However, the problem is that the values of formation energy are not just shifted to some constant, but have the OPPOSITE signs: If we add the correction for e.g. Mg, it will be 0.245-V_0/2 for +1 charge and -0.199+V_0/2 for the -1 charge In the Plane-Wave code which I used for comparison, the Payne-Markov corrections to the total energy is NOT applied and the values are: -0.226 Ry for +1 charge and 0.281 for -1 charge Then, it is unlikely that the addition or substracting V_0 will change the signs of both formation energies (unless V_0 also changes its sign for +1 and -1 charge states). Could it be that the problem lies somewhere else? with best regards, Yurko On 25 February 2010 17:19, Laurence Marks L-marks at northwestern.edu wrote: I think the forces are going to be OK, the issue is a constant energy correction for the nominal background charge. Since this should be constant, I don't think it will contribute at all to forces which depend upon gradients. -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Bad formation energies for the charged vacancies
Dear Wien2k users and developers, I'd like to refresh the discussion about the total energies of the charged cells which took place three years ago: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008711.html I'm trying to calculate the formation energy of the Hydrogen vacancy in +/-1 charge states and find that the results are bad (much differ from the literature) although the formation energy of the neutral hydrogen vacancy is good. So my question arises if we can trust the values of the total energies for the charged cells in the recent version of Wien2k? To investigate this issue further I have performed the following tests: I've done the calculations of the total energy of Mg, MgH2 and GaN for three cases: neutral cell, cell with one electron removed (+1 charge) and a cell with an electron added (-1 charge). The results were compared with the same calculation with another plane-wave code and are the following: - hcp Mg: Wien2k: E(+1)-E(0) = 0.245 Ry E(-1)-E(0) = -0.199 Ry Plane-Wave code: E(+1)-E(0) = -0.226 Ry E(-1)-E(0) = 0.281 Ry bcc MgH2 Wien2k: E(+1)-E(0) = 0.277 Ry E(-1)-E(0) = 0.085 Ry Plane-Wave code: E(+1)-E(0) = 0.024 Ry E(-1)-E(0) = 0.326 Ry fcc GaN Wien2k: E(+1)-E(0) = 1.12 Ry E(-1)-E(0) = -0.717 Ry Plane-Wave code: E(+1)-E(0) = -0.151 Ry E(-1)-E(0) = 0.443 Ry - In wien2k the charged cell was created by changing the number of electrons in case.in2 and adding the corresponding background charge in case.inm. One can observe, that the energies have the same order of magnitude, but the sequence of energies E(+1), E(0) and E(1) is inverse. It seems, that the system with +1 charge (electron removed) behaves like the system with -1 charge in the Plane-Wave code. Of course, the results of tests are not physical, because no supercell was used and no geometric relaxation was performed (however, it is not needed for Mg), but if one tries to do all the supercell and relaxation stuff and tries to calculate the defect formation energy, the result will be the same. I'd be grateful if you comment on this and suggest any corrections which should be provided to the total energies for the charged cells. with kind regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] w2web
Sometimes I have this problem after I use w2web in GNOME or KDE running via NX (it's a protocol which allows to run remote X session). After I close the session, the w2web starts to create many processes and consume 100% CPU. The solution I use is to killall w2web and restart it again. 2010/2/11 susanta mohanta susanta.phy at gmail.com: Dear Prof Blaha and wien2k users, I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC 10.1.018 (Fedora core 10). I am facing a strange kind of problem, while beginning any computation lots of w2web programs are running simultaneously?and it makes my PC extreamly slow. The w2web programs even sometimes?consume 75% of the processor (commands show 10-15, w2web are running). I don't know how to get rid of this problem ? However with the version of MKL and FC in fedora 8 that problem is not there but it is only using only one processor (50%). At the beginning it was utilising 100% of processor and after few month it is utilising only half of the processor. Any suggestion in this regard ? with regards susanta ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] nonzero energy for zero-electron system
Dear Robert, Yes, I did add the background charge. If I understood the User guide correctly, it should be -1 for this case. However, I also tried to set it to +1, and 0, and nothing have changed. The only thing which changes is nuclear and electronic charge (:NEC03). The problem is unlikely to be in mixer, because the density integrals are calculated by LAPW0. the density is almost zero, there is nothing to mix... On 9 February 2010 16:58, Robert Laskowski rolask at theochem.tuwien.ac.at wrote: Hi, did you add background charge in mixer, if not this is maybe related to the difference in nuclear and electronic charges, I think mixer tries to keep the cell neutral. regards On Tuesday 09 February 2010 16:12:18 Yurko Natanzon wrote: Dear prof. Blaha, That you for your reply. Yes, the problem lies in the density integrals (:DEN), all the other terms are zero. I've looked at the clm* files and found out that the valence and core charge density are zero, but the total density in clmsum is not zero inside the MT sphere (and is zero in the interstitial). However, it is quite small, the C_lm coefficients are about 10^-25, and it is quite a surprize that the total energy is so high. I've played with changing the number of k points, RKmax, changed basis from LAPW to APW. Also, I've tried LDA and GGA functionals, but the result is the same: :DEN = -0.21117633 The only non-zero potential in Kohn-Sham equations will be the external potential -1/R, but still this doesn;t explain why the density ingerals are non-zero. Could you explain in more detail, how these density integrals are calculated and why they are non-zero while the density is near zero? with kind regards, Yurko On 8 February 2010 20:10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Please check your scf-file. E-tot comes from 3 contributions: :DEN ? ?the density-potential-Exc integrals. When rho=0, this should be zero. :SUM ? ?the sum of occupied eigenvalues (should be zero in your case) :1s ? ? the core eigenvalues, which again should be zero. I'd expect problems in :DEN, maybe because the density is not yet zero, but the scf cycle stopped Yurko Natanzon schrieb: Dear Wien2k users and developers,I'm trying to calculate the total energy of the hydrogen atom with anelectron removed (actually, a proton). the atom is located in thecentre of 13*13*13 Bohr cubic cell, the number of electrons incase.in2 as well as the occupation numbers in case.inst was set tozero. As it was expected, the calculated electron density is zero, but thetotal energy is not and equals to -0.2111 Ry. So the question is, whyit does not equal to zero and what is the meaning of this number? with kind regards,Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodnicza?ski Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com___Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15675 Fax ?+43 1 58801 15698 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] nonzero energy for zero-electron system
Further tests have shown, that changing the mixing method (e.g. MSEC to PRATT) as well as changing the mixing parameter results in slight changes in total energy, but it is still about -0.2 Ry. lstart doesn't really generate zero density, so I did it by hand setting all values of Clm coefficients in *clm* files to zero. That was my starting density which equals to the real one. then i did an infinite loop by running runsp_lapw -ec 0.0 -i 1000 The result was that the final density remained zero, but the total energy remained -0.2 Ry. I understand, that this is a kind of implementation artefact which can't be avoided. My real question is whether this can somehow influence on the results of the following calculations: 1. the systems where the hydrogen has +1 charge (e.g. hydrogen fluoride, HF) 2. the systems where the hydrogen is H-, but one electron is removed and it becomes a proton (btw, is it possible to add or remove an electron from the particular atom?) -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] nonzero energy for zero-electron system
Dear prof. Blaha, That you for your reply. Yes, the problem lies in the density integrals (:DEN), all the other terms are zero. I've looked at the clm* files and found out that the valence and core charge density are zero, but the total density in clmsum is not zero inside the MT sphere (and is zero in the interstitial). However, it is quite small, the C_lm coefficients are about 10^-25, and it is quite a surprize that the total energy is so high. I've played with changing the number of k points, RKmax, changed basis from LAPW to APW. Also, I've tried LDA and GGA functionals, but the result is the same: :DEN = -0.21117633 The only non-zero potential in Kohn-Sham equations will be the external potential -1/R, but still this doesn;t explain why the density ingerals are non-zero. Could you explain in more detail, how these density integrals are calculated and why they are non-zero while the density is near zero? with kind regards, Yurko On 8 February 2010 20:10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Please check your scf-file. E-tot comes from 3 contributions: :DEN ? ?the density-potential-Exc integrals. When rho=0, this should be zero. :SUM ? ?the sum of occupied eigenvalues (should be zero in your case) :1s ? ? the core eigenvalues, which again should be zero. I'd expect problems in :DEN, maybe because the density is not yet zero, but the scf cycle stopped Yurko Natanzon schrieb: Dear Wien2k users and developers,I'm trying to calculate the total energy of the hydrogen atom with anelectron removed (actually, a proton). the atom is located in thecentre of 13*13*13 Bohr cubic cell, the number of electrons incase.in2 as well as the occupation numbers in case.inst was set tozero. As it was expected, the calculated electron density is zero, but thetotal energy is not and equals to -0.2111 Ry. So the question is, whyit does not equal to zero and what is the meaning of this number? with kind regards,Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodnicza?ski Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com___Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] wien2k compatibility with operating system
Dear Dr. Chatterjee, 1. Wien2k is supposed to work on any Linux distribution. 2. in Fedora csh is just a symbolic link to tcsh, you should not worry about this issue. regards, Yurko 2010/1/6 Dr Aruna Chatterjee aruna_c at vsnl.net: Dear All Wien2k users, Wishing you all a very happy 2010. Now I want to put two questions: No 1: Does Linux Fedora 8 operating system supports wien2k package. My second question is? what are the commands required for a redirection from csh to tcsh. Early reply is solicited. Arun Kumar Chatterjee. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] calculation with different RMT for the same atom
2009/11/10 Laurence Marks L-marks at northwestern.edu: If you have different RMT's for the same type of atom, in effect they are different atoms. Run with the same RMT for all the H, this should work without problem in principle, although other things can go wrong, and your QTL-B/Select errors suggest that you might have other problems. The problem is that when I introduce an impurity, I cannot use the same RMT as for other H atoms, because this causes RMT overlap. I also cannot reduce RMT of all the H atoms, because I want to compare my calculations with other ones calculated for large H RMT (especially with orbital dependent functionals, where RMT matters a lot). so the only solution I have is to reduce the RMT of the impurity. 2009/11/10 Peter Blaha pblaha at theochem.tuwien.ac.at: You MUST obey the rules and use the same RMT for all hydrogens (eg. 0.8 bohr). Also remember, that small H spheres do NOT require the usual RKMax, but even RKMax=3.5 might be sufficient (test it !). Yes, thank you, I reduced the RKmax to 4, and it now works. Do you mean, that if I use different RMTs for the same type of atom, I get some results which are in some way unphysical? with kind regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] dstart error for defect calculation
Dear wien2k users, I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a case of one electron being removed from the one hydrogen atom. To do this, I've constructed 2x2x2 supercell and try to follow the instructions described in this paper (http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf). I replace one of the hydrogen atoms by H1 symbol to break the symmetry and introduce an impurity. Then I run sgroup and copy struct_sgroup to .struct. After that I run init_lapw and get the following error at the dstart stage: dstart (17:27:40) forrtl: severe (64): input conversion error, unit 15, file /home/natanzon/wien2k/jobs/srh2/srh2.in2 Image PCRoutineLineSource dstart 080B2878 Unknown Unknown Unknown dstart 080B1011 Unknown Unknown Unknown dstart 080895CB Unknown Unknown Unknown dstart 0806696A Unknown Unknown Unknown dstart 08074787 Unknown Unknown Unknown dstart 0807372D Unknown Unknown Unknown dstart 08052D8A init_ 72 init.f dstart 08052049 MAIN__ 9 dstart.f dstart 080497A6 Unknown Unknown Unknown libc.so.6 001276E5 Unknown Unknown Unknown dstart 080496D1 Unknown Unknown Unknown 0.003u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/natanzon/wien2k/source/dstart dstart.def failed Could you please guide me, what I've done wrong? I is strange, because when I wanted to introduce an impurity for the metal atom, there were no such a problem. I attach a struct file which causes the error. with kind regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com -- next part -- A non-text attachment was scrubbed... Name: srh2.struct Type: application/octet-stream Size: 18149 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090720/10b69709/attachment.dll
[Wien] MBJLDA potential
Dear Prof. Blaha, Could you please inform, if the public availability of MJBLDA potential (as described in F. Tran P. Blaha, PRL 102, 226401) in Wien2k is planned? As far as I understood, this potential is applied to both MT-spheres and the interstitial region, as it is orbital independent. Will it be also possible to use orbital dependent funtionals (e.g. LDA+U, EECE) in combination with MJBLDA? Thank you in advance for your kind reply PS Sorry, if you receive this message twice, my mail provider has informed me that it was unable to send it for some reasons. -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] MBJLDA potential
Dear Prof. Blaha, Could you please inform, if the public availability of MJBLDA potential (as described in F. Tran P. Blaha, PRL 102, 226401) in Wien2k is planned? As far as I understood, this potential is applied to both MT-spheres and the interstitial region, as it is orbital independent. Will it be also possible to use orbital dependent funtionals (e.g. LDA+U, EECE) in combination with MJBLDA? Thank you in advance for your kind reply -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] SELECT - Error in LAPW0
Dear Oleg, The most simple and painless way of getting rid of this (very common) error is to use runsp_lapw -in1new 1 -other_switches. But if you get this error already in the first cycle, then try reading the faq http://www.wien2k.at/reg_user/faq/scf.html or search the list archives. most probably you have to either reduce mixing in case.inm and/or change the default values in case.in1 regards, Yurko 2008/10/17 Oleg Artamonov arto at mail.nnz.ru: Dear Wein2k users, May I ask to help me. I performed SCF-cycle for W bcc (runsp_lapw -orb -so) with next case.in0 *** TOT 13(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V IFFT (R2V) 24 24 242.00min IFFT-parameters, enhancement factor *** and case.inso *** WFFIL 3 0 0 llmax,ipr,kpot -10. 9.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 1 number of atoms for which RLO is added 1-2.69 0.01 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms ** When I changed the direction of magnetization on 0. 1. 1. in case.inso, I get the error massage LAPW0 END SELECT - Error and the next error message: 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 in file uplapw1.error. Thank you in advance, Oleg Atamonov. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] rgv1: Subscript out of range.
Hi, I've posted the similar question some time ago, please search the list archives. As far as I remeber, the forces were too large, so I got rid of this warning by minimizing atomic positions for TiO2 (mini script). regards, Yurko 2008/10/19 mt metokal at gmail.com: Hi, I have compiled latest Wien2k without any error. I'm trying to run some examples (TiO , TiO2) but unfortunately I'm always getting argv1: Subscript out of range. error (warning ?). Can anyone help me ? Thanks. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Run AFM as LSDA+U
I haven't run any AFM calculations, but for LDA+U you need both case.inorb and case.indm files (the same orbitals should be chosen in both files). So, either copy .indm (or .indmc) file from Src_templates and setup for your needs. Or you can do it via w2web. When you select LDA+U tick in the calculation run in w2web, this file will be copied automatically and you'll have to edit it. regards, Yurko 2008/10/13 Mojtaba Zareii smojtaba.zareii at gmail.com: Hi I had execute Run FM as LSDA+U successfully, but I am going to execute Run AFM for my samples via LSDA+U. Therefore i edited case.inst for my sample as you have mentioned in the following section : Setup of antiferromagnetic calculations?. then my execute following command in Terminal: runsp_lapw -orb -cc 0.001 -NI But i encountered with error: file case.indmc not found can you help me? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Compilation: how to specify a path to mpif.h?
Dear Robert and Laurence, Thank you for your advice, it did help. Now I have another question, let me post it here. I've successfully compiled lapw0 and lapw2 in parallel, but still have problems with lapw1 on the link stage: make PARALLEL='-DParallel' TYPE='REAL' TYPE_COMMENT='\!_REAL' \ ./lapw1_mpi FORT=/opt/mpich/pgi64/ch_p4/bin/mpif90 FFLAGS=' -Mfreeform -fast -Kieee '-DParallel'' make[1]: Entering directory `/home/users/natanzon/dvd/wien2k/SRC_lapw1' /opt/mpich/pgi64/ch_p4/bin/mpif90 -o ./lapw1_mpi abc.o atpar.o bandv1.o calkpt.o cbcomb.o coors.o cputim.o dblr2k.o dgeqrl.o dgewy.o dgewyg.o dlbrfg.o dsbein1.o dscgst.o dstebz2.o dsyevx2.o dsyr2m.o dsyrb4.o dsyrb5l.o dsyrdt4.o dsywyv.o dsyxev4.o dvbes1.o eisps.o errclr.o errflg.o forfhs.o gaunt1.o gaunt2.o gbass.o gtfnam.o hamilt.o hns.o horb.o inikpt.o inilpw.o lapw1.o latgen.o lmsort.o locdef.o lohns.o lopw.o matmm.o modules.o nn.o outerr.o outwin.o prtkpt.o prtres.o pzheevx16.o rdswar.o rint13.o rotate.o rotdef.o seclit.o seclr4.o seclr5.o select.o service.o setkpt.o setwar.o sphbes.o stern.o tapewf.o ustphx.o vectf.o warpin.o wfpnt.o wfpnt1.o ylm.o zhcgst.o zheevx2.o zher2m.o jacdavblock.o make_albl.o global2local.o par_syrk.o my_dsygst.o refblas_dtrsm.o seclit_par.o pdsyevx17.o pdstebz17.o -L/home/users/natanzon/acml/pgi64/lib -L/opt/pgi/linux86-64/7.1-4/libso/ -L/opt/pgi/linux86-64/7.1-4/libso -L/opt/mpich/pgi64/ch_p4/lib -L/home/banatanz/acml/pgi64_mp/lib -lpgmp -lpgbind -lacml_mp -lacml_mv -lmpich modules.o: In function `parallel_init_parallel_': modules_tmp_.F:(.text+0x1ea): undefined reference to `sl_init_' modules_tmp_.F:(.text+0x3b2): undefined reference to `sl_init_' modules.o: In function `parallel_init_parallelmatrices_': modules_tmp_.F:(.text+0x64f): undefined reference to `blacs_gridinfo_' modules_tmp_.F:(.text+0x694): undefined reference to `descinit_' modules_tmp_.F:(.text+0x6b3): undefined reference to `blacs_gridinfo_' modules_tmp_.F:(.text+0x6d1): undefined reference to `numroc_' modules_tmp_.F:(.text+0x6fe): undefined reference to `numroc_' modules_tmp_.F:(.text+0x72b): undefined reference to `numroc_' modules_tmp_.F:(.text+0x781): undefined reference to `descinit_' modules_tmp_.F:(.text+0x7c6): undefined reference to `descinit_' modules.o: In function `lapw_timer_init_all_timer_': modules_tmp_.F:(.text+0x865): undefined reference to `slboot_' ... and many more error messages like this. I suppose that this is because of lack of some libraries so I'be glad if you tell me which ones. The important lines of the Makefile for lapw1 are the following: FC = /opt/pgi/linux86-64/7.1-4/bin/pgf90 MPF = /opt/mpich/pgi64/ch_p4/bin/mpif90 CC = /opt/pgi/linux86-64/7.1-4/bin/pgcc FOPT = -Mfreeform -fast -Kieee FPOPT = -Mfreeform -fast -Kieee DParallel = '-DParallel' FGEN = $(PARALLEL) LDFLAGS = -L/home/users/natanzon/acml/pgi64/lib -L/opt/pgi/linux86-64/7.1-4/libso/ R_LIBS = -L/home/users/natanzon/acml/pgi64/lib -lacml C_LIBS = $(R_LIBS) RP_LIBS = -L/opt/pgi/linux86-64/7.1-4/libso -L/opt/mpich/pgi64/ch_p4/lib -L/home/banatanz/acml/pgi64_mp/lib -lpgmp -lpgbind -lacml_mp -lacml_mv -lmpich CP_LIBS = $(RP_LIBS) DESTDIR = . with kind regards, Yurko 2008/10/9 Robert Laskowski rolask at theochem.tuwien.ac.at: Hi, did you compiled it using mpif90 script, usually this should be set the enviroment for mpi during compilation. regards Robert On Wednesday 08 October 2008 17:04:37 Yurko Natanzon wrote: Dear wien2k users, I've successfully compiled Wien2k and now want to recompile it for parallel execution. I have everything required for this (mpich, scalapack). It seems, only lapw0, lapw1 and lapw2 should be recompiled, yes? So, I get the errors like this: PGF90-S-0017-Unable to open include file: mpif.h (rean0.F: 23) I know where mpif.h is located but how to specify a path? I've tried it in a different ways, but with no success. So i ended up in modifying .f files by hand replacing the code: #ifdef Parallel include 'mpif.h' #endif by the following: #ifdef Parallel include '/opt/mpich/pgi64/ch_p4/include/mpif.h' #endif It seems to work, but this is not convenient, especially if i want to install updates. So, could you propose me how to do it in siteconfig? My siteconfig settings for parralel execution are shown below: shared memory: yes compiler: /opt/pgi/linux86-64/7.0/bin/pgf95 RP RP_LIB(SCALAPACK+PBLAS): -L/home/users/natanzon/dvd/siesta/lib-pgf -L/opt/mpich/pgi64/ch_p4/lib -lblacs -lblacsF77init -lblacsCinit -lblacsF77init -lblacs -lscalapack -lmpich FP FPOPT(par.comp.options): -Mfreeform -fast -Kieee -Wl, -R/opt/mpich/pgi64/ch_p4/include I have a Linux cluster with AMD Opterons, pgf compiler, mpich and ACML libraries installed. regards, Yurko -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15686 Fax +43 1 58801 15698 ___ Wien
[Wien] lapw1 runs too slow for H2 molecule
Dear wien2k users, I'm running a simple exercise with H2 molecule located in the middle of a cubic box with a=15 Bohr. the H-H bond length is set to about 0.75 Ang and RMT radus is 0.71 (also the smaller values were tested). The problem is that the calculation is too long. It takes 40 minutes for LAPW1 to run: :log (runsp_lapw) options: Fri Oct 10 11:41:58 CEST 2008 (x) lapw0 Fri Oct 10 11:42:21 CEST 2008 (x) lapw1 -c -up Fri Oct 10 12:20:05 CEST 2008 (x) lapw1 -c -dn Fri Oct 10 12:58:24 CEST 2008 (x) lapw2 -c -up Fri Oct 10 12:58:28 CEST 2008 (x) lapw2 -c -dn Fri Oct 10 12:58:31 CEST 2008 (x) lcore -up Fri Oct 10 12:58:31 CEST 2008 (x) lcore -dn Fri Oct 10 12:58:31 CEST 2008 (x) mixer For comparison, the same calculation for one H atom in the box takes 3 seconds (lapw1), for CoO (a=8 Bohr) - just 12 seconds. I used init_lapw -numk 1 -vxc 13 I post my in0 and in1 files as well as a struct file: --in0 TOT 13(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V IFFT (R2V) -1 -1 -11.00min IFFT-parameters, enhancement factor #changed the default values because of IFFT errors ---in1c WFFIL(WFPRI, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.301 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0.301 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 7 emin/emax/nband struct file h2 molecule P LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=bohr 15.117815 15.117815 15.117815 90.00 90.00 90.00 ATOM -1: X=0.4530 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 H 1NPT= 781 R0=0.0001 RMT=0.7100 Z: 1.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 ATOM -2: X=0.5470 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 H 1NPT= 781 R0=0.0001 RMT=0.7100 Z: 1.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0-1 0 0. 0 0 1 0. 2 1 0 0 0. 0 0-1 0. 0-1 0 0. 3 1 0 0 0. 0 0 1 0. 0-1 0 0. 4 1 0 0 0. 0 0-1 0. 0 1 0 0. 5 1 0 0 0. 0 0 1 0. 0 1 0 0. 6 1 0 0 0. 0 1 0 0. 0 0-1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 With best regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] lapw1 runs too slow for H2 molecule
Dear Laurence, thank you for your explanation, it helped me a lot. Yes, I used larger RMT for H atom and smaller for H2 molecule. Now I see that it is necessary to run convergence tests of total energy vs RKmax each time I change RMt radii, is it? for example, when I want to optimize positions of lattice constants I have to reduce RMTs, so can I also reduce Rkmax proportionally in order to achieve better performance? regards, Yurko 2008/10/10 Laurence Marks L-marks at northwestern.edu: The reason is your value for RKMAX. To expand, the largest k-value in lapw1 is determined by RKMAX/min(RMT) which for H2 is 7/0.71. Probably when you did H you had a larger RMT (probably 2.0), so the largest k was 7/2.0 which is about 3 times smaller. Since the size of the matrix you are diagonalizing scales roughly as k**3, for H2 you have a matrix about 27 times larger so it will probably take at least 50 time longer. You can approximately use an RKMAX such that RKMAX/min(RMT) is about the same, i.e. for your H2 molecule use an RKMAX of 2 or 2.5. Unfortunately it is not quite as simple as this and larger RKMAX is better. Note as well that if you want to calculate the atomization energy of H2 you MUST use the same RMT and RKMAX for both H and H2, otherwise your energies are GIGO. N.B., running systems with small RMTs with Wien2k, e.g. for H, is not easy. On Fri, Oct 10, 2008 at 8:23 AM, Yurko Natanzon yurko.natanzon at gmail.com wrote: Dear wien2k users, I'm running a simple exercise with H2 molecule located in the middle of a cubic box with a=15 Bohr. the H-H bond length is set to about 0.75 Ang and RMT radus is 0.71 (also the smaller values were tested). The problem is that the calculation is too long. It takes 40 minutes for LAPW1 to run: :log (runsp_lapw) options: Fri Oct 10 11:41:58 CEST 2008 (x) lapw0 Fri Oct 10 11:42:21 CEST 2008 (x) lapw1 -c -up Fri Oct 10 12:20:05 CEST 2008 (x) lapw1 -c -dn Fri Oct 10 12:58:24 CEST 2008 (x) lapw2 -c -up Fri Oct 10 12:58:28 CEST 2008 (x) lapw2 -c -dn Fri Oct 10 12:58:31 CEST 2008 (x) lcore -up Fri Oct 10 12:58:31 CEST 2008 (x) lcore -dn Fri Oct 10 12:58:31 CEST 2008 (x) mixer For comparison, the same calculation for one H atom in the box takes 3 seconds (lapw1), for CoO (a=8 Bohr) - just 12 seconds. I used init_lapw -numk 1 -vxc 13 I post my in0 and in1 files as well as a struct file: --in0 TOT 13(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V IFFT (R2V) -1 -1 -11.00min IFFT-parameters, enhancement factor #changed the default values because of IFFT errors ---in1c WFFIL(WFPRI, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.301 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0.301 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 7 emin/emax/nband struct file h2 molecule P LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=bohr 15.117815 15.117815 15.117815 90.00 90.00 90.00 ATOM -1: X=0.4530 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 H 1NPT= 781 R0=0.0001 RMT=0.7100 Z: 1.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 ATOM -2: X=0.5470 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 H 1NPT= 781 R0=0.0001 RMT=0.7100 Z: 1.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0-1 0 0. 0 0 1 0. 2 1 0 0 0. 0 0-1 0. 0-1 0 0. 3 1 0 0 0. 0 0 1 0. 0-1 0 0. 4 1 0 0 0. 0 0-1 0. 0 1 0 0. 5 1 0 0 0. 0 0 1 0. 0 1 0 0. 6 1 0 0 0. 0 1 0 0. 0 0-1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 With best regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com ___ 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
[Wien] Compilation: how to specify a path to mpif.h?
Dear wien2k users, I've successfully compiled Wien2k and now want to recompile it for parallel execution. I have everything required for this (mpich, scalapack). It seems, only lapw0, lapw1 and lapw2 should be recompiled, yes? So, I get the errors like this: PGF90-S-0017-Unable to open include file: mpif.h (rean0.F: 23) I know where mpif.h is located but how to specify a path? I've tried it in a different ways, but with no success. So i ended up in modifying .f files by hand replacing the code: #ifdef Parallel include 'mpif.h' #endif by the following: #ifdef Parallel include '/opt/mpich/pgi64/ch_p4/include/mpif.h' #endif It seems to work, but this is not convenient, especially if i want to install updates. So, could you propose me how to do it in siteconfig? My siteconfig settings for parralel execution are shown below: shared memory: yes compiler: /opt/pgi/linux86-64/7.0/bin/pgf95 RP RP_LIB(SCALAPACK+PBLAS): -L/home/users/natanzon/dvd/siesta/lib-pgf -L/opt/mpich/pgi64/ch_p4/lib -lblacs -lblacsF77init -lblacsCinit -lblacsF77init -lblacs -lscalapack -lmpich FP FPOPT(par.comp.options): -Mfreeform -fast -Kieee -Wl, -R/opt/mpich/pgi64/ch_p4/include I have a Linux cluster with AMD Opterons, pgf compiler, mpich and ACML libraries installed. regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Cannot find hex2rhomb w2web
Dear Gavin, It is not available in w2web, but you may run it from the console: /path/to/wien2k/hex2rhomb regards, Yurko 2008/10/6 Gavin Abo gsabo at bama.ua.edu: Running wien2k_08.3. The user guide, dated April 24, 2008, says that hex2rhomb can be found under Run Programs, then Other Goodies from w2web on page 40. Was this removed with a later version of w2web, because I don't see it? Or is there a setting to that must be changed somewhere to activate this feature? Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] structure optimization using LAD+U
Dear H. Pang, there is a paper about U determination by Madsen and Novak on the wien2k page: http://www.wien2k.at/reg_user/textbooks/ They suggest that you put J=0 and choose some positive value of U. Also there was a discussion on the list about U determination some months ago, search the list. regards, Yurko 2008/9/5 hpang at lzu.edu.cn: Dear all, I am working on the magnetic properties of rare earth?iron compounds. I have a question in structure optimization. How to set the U and J parameters when using LDA+U method, since U and J can't be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it necessary to runsp_lapw with '?orb'? Best wishes, H.Pang ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Correct way of band structure calculations for exact exchange
Dear wien2k users, Could you guide me what is the correct way of calculating band structure for exact exchange/hybrid functionals? I've tried the following: 1. x lapw1 -band -up -orb and 2. x lapw1 -band -up Of course, the results were completely different. Also, if the second variant is correct (it seems so) then when do I use the -orb switch for calculation of band structure. Only for LDA+U? -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] LDA+U for s and p orbitals?
Dear wien2k users, I wonder if someone has used LDA+U in Wien2k with U added for s or p orbitals? If yes, I would be grateful for any references and suggestions. Also, is it physically correct to apply LDA+U (SIC) method to s and p orbitals, or it can be used with d or f only? How to define U and obtain the reasonable values of U in this case? I would appreciate any comment related to this matter. regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] The meaning of colour in band structure plot
Dear Wien2k users, dear Prof. Blaha, Could you explain the meaning of colours in band structure plot produced by w2web? What bands with the same colour have in common? I've examined w2web code and the manual, and it seems that colours are just to make a plot more beautiful, and have no physical meaning. But I'd like to hear from more experienced users whether this is true. with best regards, Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Error while running +/- 0.5e calculation
Dear wien2k users, I want to learn how to calculate effective U and try to reproduce an example for NiO described here: http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf Everything goes well until I try to run a calculation with +0.5 electron added. I got an error in the first cycle: LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END forrtl: severe (24): end-of-file during read, unit 5, file /home/natanzon/wien2k/jobs/NiO/NiO.inc Image PCRoutineLineSource lcore 0809E988 Unknown Unknown Unknown lcore 0809D121 Unknown Unknown Unknown lcore 0807653B Unknown Unknown Unknown lcore 080535A6 Unknown Unknown Unknown lcore 08061F48 Unknown Unknown Unknown lcore 0804EF21 insld_112 insld.f lcore 0804C209 MAIN__127 hfsd.f lcore 080495E6 Unknown Unknown Unknown libc.so.6 00BA1390 Unknown Unknown Unknown lcore 080494F1 Unknown Unknown Unknown My NiO.inc after this calculation is the same as NiO.incup. What can be the reason for these error? I use Wien2k_08.2 All the necessary input files are shown below: --NiO.inc 7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 3,-3,5 NiO.incup-- 7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 3,-3,5 --NiO.incdn--- 7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 3,-3,4 --NiO.in2--- TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 167.5 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 GAUSS0.006 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 0 0 4 0 4 4 6 0 6 4 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 0 0 4 0 4 4 6 0 6 4 -3 2 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist -NiO.in1--- WFFIL(WFPRI, SUPWF) 5.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.95 0.005 STOP 1 2 20.30 0.000 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.95 0.005 STOP 1 20.30 0.010 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.95 0.005 STOP 1 20.30 0.010 CONT 1 00.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.53 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.53 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 207 emin/emax/nband --NiO.in0-- TOT5(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V IFFT (R2V) 64 64 642.00min IFFT-parameters, enhancement factor -- Thank you in advance! -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Error while running +/- 0.5e calculation
oh, sorry for this mail. That was my fault: I just stupidly followed the manual and forgot to include another atoms into inc* 2008/6/18 Yurko Natanzon yurko.natanzon at gmail.com: Dear wien2k users, I want to learn how to calculate effective U and try to reproduce an example for NiO described here: http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf Everything goes well until I try to run a calculation with +0.5 electron added. I got an error in the first cycle: LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END forrtl: severe (24): end-of-file during read, unit 5, file /home/natanzon/wien2k/jobs/NiO/NiO.inc Image PCRoutineLineSource lcore 0809E988 Unknown Unknown Unknown lcore 0809D121 Unknown Unknown Unknown lcore 0807653B Unknown Unknown Unknown lcore 080535A6 Unknown Unknown Unknown lcore 08061F48 Unknown Unknown Unknown lcore 0804EF21 insld_112 insld.f lcore 0804C209 MAIN__127 hfsd.f lcore 080495E6 Unknown Unknown Unknown libc.so.6 00BA1390 Unknown Unknown Unknown lcore 080494F1 Unknown Unknown Unknown My NiO.inc after this calculation is the same as NiO.incup. What can be the reason for these error? I use Wien2k_08.2 All the necessary input files are shown below: --NiO.inc 7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 3,-3,5 NiO.incup-- 7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 3,-3,5 --NiO.incdn--- 7 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 3,-3,4 --NiO.in2--- TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 167.5 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 GAUSS0.006 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 0 0 4 0 4 4 6 0 6 4 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 0 0 4 0 4 4 6 0 6 4 -3 2 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist -NiO.in1--- WFFIL(WFPRI, SUPWF) 5.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.95 0.005 STOP 1 2 20.30 0.000 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.95 0.005 STOP 1 20.30 0.010 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.95 0.005 STOP 1 20.30 0.010 CONT 1 00.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.53 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.53 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 207 emin/emax/nband --NiO.in0-- TOT5(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V IFFT (R2V) 64 64 642.00min IFFT-parameters, enhancement factor -- Thank you in advance! -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
