[Wien] WARN : bad integral in ELNES
= Dear Wien2k user, In the ELNES calculation of B-K edge for Ni3B by TELNES3, warnings followed by "bad integral" phrases like below show up in the "case.outputelnes" in radial integration, while the other edge's ELNES calculation can be smoothly calculated. I would be appreciated if anybody let me know where such warnings are usually originated from and how I can get rid of them. :WARN : bad integral E= La= l= i= 0Typ= I= 0.30E-01err = 0.30E-03 or 1% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= 0.18E-02err = 0.35E-04 or 2% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= -0.76E-02err = 0.14E-03 or 2% q= 0.36E+00 Sincerely yours, Salman Zarrini E-mail: salman.zarr...@tu-darmstadt.de = ___ 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] Trouble executing lapw1 (Cannot find libfftw.so.3)
By default openmpi does not export $LD_LIBRARY_PATH, so you need in parallel options something like setenv WIEN_MPIRUN "mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_ -machinefile _HOSTS_ _EXEC_" (See SRC_mpiutil which has some other examples) On Wed, Jan 15, 2014 at 4:23 PM, Joshua Davis wrote: > Dear Wien Users > > I have Compiled Wien2K 13.1 on our institutions High Performance Computer > Cluster. > It was complied with ifort13.01,mkl10.3,FFTW3.3.3, and OpenMPI1.4.4. It all > compiled perfectly with no errors. However, when I go execute the program I > get the error: > > lapw1: error while loading shared libraries: libfftw3.so.3: cannot open > shared object file: No such file or directory > > my $LD_LIBRARY_PATH is: > > /opt/software/fftw/3.3.3--Intel-13.0.1.117--OpenMPI-1.4.4/lib:/opt/software/R/2.15.1--Intel-12.0.0.084/lib64/R/lib:/opt/software/boost/1.52.0--Intel-13.0.1.117--OpenMPI-1.4.4/lib:/opt/software/ClusterStudio/2013.1/composer_xe_2013.1.117 > > Where the library should be is located int the first pathway listed. I am > very confused as to why this I am getting this error when I feel the library > path is clearly stated. > > For other information, the HPCC that is being used is made up of different > machines with differing memory and cpus, however they are all linked by high > speed infiniband. > > Thank you for your help > > > Joshua D. Davis > davis.d.j...@gmail.com > Cell: (734)945-6031 > > Graduate Assistant > Department of Chemistry > Michigan State University > > 578 S. Shaw Lane, room 432 > > East Lansing, MI 48824 > - -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] force output problem
Dear Wien2k users, I have questions about the Wien2K force output. After I run run_lapw -fc 0.01 -p &, the calculation converged, which means the force in the system should small than 0.01mRy/a.u.. But in end of the scf file, the last interaction gives, TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.00 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 6.48 0.00 0.00 -6.48 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.0 0.0 0.0 total forces :FGL002: 2.ATOM 0.0 0.0 0.0 total forces :FGL003: 3.ATOM-6.48000 0.0 0.0 total forces :FSUM : Sum of forces Fx,Fy,Fz0.00.0 0.0 Besides, in the previous two interaction, the force is 1.905. TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 1.905 0.000 0.000 1.905 partial forces Is the TOTAL force in the last interaction the sum of force in the cell? The equivalent atom for ATOM3 is 4. Best, Hua Peng ___ 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] force output problem
It would be helpful to give a hint of the structure you attempt to calculate (better enclose the structure file). Oleg On Jan 16, 2014 8:49 PM, "Hua Peng" wrote: > Dear Wien2k users, > I have questions about the Wien2K force output. > After I run run_lapw -fc 0.01 -p &, the calculation converged, which > means the force in the system should small than 0.01mRy/a.u.. > But in end of the scf file, the last interaction gives, > >TOTAL FORCE IN mRy/a.u. = |F| Fx Fy > Fz with/without FOR in case.in2 > :FOR001: 1.ATOM 0.00 0.00 0.00 > 0.00 total forces > :FOR002: 2.ATOM 0.00 0.00 0.00 > 0.00 total forces > :FOR003: 3.ATOM 6.48 0.00 0.00 > -6.48 total forces > >TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: > :FGL001: 1.ATOM 0.0 0.0 > 0.0 total forces > :FGL002: 2.ATOM 0.0 0.0 > 0.0 total forces > :FGL003: 3.ATOM-6.48000 0.0 > 0.0 total forces > :FSUM : Sum of forces Fx,Fy,Fz0.00.0 > 0.0 > > Besides, in the previous two interaction, the force is 1.905. > > TOTAL FORCE IN mRy/a.u. = |F| Fx Fy > Fz with/without FOR in case.in2 > :FOR001: 1.ATOM 0.000 0.000 0.000 > 0.000 partial forces > :FOR002: 2.ATOM 0.000 0.000 0.000 > 0.000 partial forces > :FOR003: 3.ATOM 1.905 0.000 0.000 > 1.905 partial forces > > Is the TOTAL force in the last interaction the sum of force in the > cell? The equivalent atom for ATOM3 is 4. > Best, > Hua Peng > ___ > 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 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] force output problem
Total Forces have the Pulay corrections included. Partial Forces do not, are not the correct ones to use and are different. There is nothing wrong. Note that run_lapw only converges the electron density with MSR1, you need to use MSR1a to minimize the forces. __ Laurence Marks Dept Mat Sci & Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 16, 2014 7:49 PM, "Hua Peng" wrote: > Dear Wien2k users, > I have questions about the Wien2K force output. > After I run run_lapw -fc 0.01 -p &, the calculation converged, which > means the force in the system should small than 0.01mRy/a.u.. > But in end of the scf file, the last interaction gives, > >TOTAL FORCE IN mRy/a.u. = |F| Fx Fy > Fz with/without FOR in case.in2 > :FOR001: 1.ATOM 0.00 0.00 0.00 > 0.00 total forces > :FOR002: 2.ATOM 0.00 0.00 0.00 > 0.00 total forces > :FOR003: 3.ATOM 6.48 0.00 0.00 > -6.48 total forces > >TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: > :FGL001: 1.ATOM 0.0 0.0 > 0.0 total forces > :FGL002: 2.ATOM 0.0 0.0 > 0.0 total forces > :FGL003: 3.ATOM-6.48000 0.0 > 0.0 total forces > :FSUM : Sum of forces Fx,Fy,Fz0.00.0 > 0.0 > > Besides, in the previous two interaction, the force is 1.905. > > TOTAL FORCE IN mRy/a.u. = |F| Fx Fy > Fz with/without FOR in case.in2 > :FOR001: 1.ATOM 0.000 0.000 0.000 > 0.000 partial forces > :FOR002: 2.ATOM 0.000 0.000 0.000 > 0.000 partial forces > :FOR003: 3.ATOM 1.905 0.000 0.000 > 1.905 partial forces > > Is the TOTAL force in the last interaction the sum of force in the > cell? The equivalent atom for ATOM3 is 4. > Best, > Hua Peng > ___ > 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 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] force output problem
Thank you Laurence for your suggestion. I will have a try. Best, Hua 2014/1/16 Laurence Marks : > Total Forces have the Pulay corrections included. > > Partial Forces do not, are not the correct ones to use and are different. > > There is nothing wrong. Note that run_lapw only converges the electron > density with MSR1, you need to use MSR1a to minimize the forces. > > __ > Laurence Marks > Dept Mat Sci & Eng > Northwestern University > www.numis.northwestern.edu > 847 491 3996 > > On Jan 16, 2014 7:49 PM, "Hua Peng" wrote: >> >> Dear Wien2k users, >> I have questions about the Wien2K force output. >> After I run run_lapw -fc 0.01 -p &, the calculation converged, which >> means the force in the system should small than 0.01mRy/a.u.. >> But in end of the scf file, the last interaction gives, >> >>TOTAL FORCE IN mRy/a.u. = |F| Fx Fy >> Fz with/without FOR in case.in2 >> :FOR001: 1.ATOM 0.00 0.00 0.00 >> 0.00 total forces >> :FOR002: 2.ATOM 0.00 0.00 0.00 >> 0.00 total forces >> :FOR003: 3.ATOM 6.48 0.00 0.00 >> -6.48 total forces >> >>TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: >> :FGL001: 1.ATOM 0.0 0.0 >> 0.0 total forces >> :FGL002: 2.ATOM 0.0 0.0 >> 0.0 total forces >> :FGL003: 3.ATOM-6.48000 0.0 >> 0.0 total forces >> :FSUM : Sum of forces Fx,Fy,Fz0.00.0 >> 0.0 >> >> Besides, in the previous two interaction, the force is 1.905. >> >> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy >> Fz with/without FOR in case.in2 >> :FOR001: 1.ATOM 0.000 0.000 0.000 >> 0.000 partial forces >> :FOR002: 2.ATOM 0.000 0.000 0.000 >> 0.000 partial forces >> :FOR003: 3.ATOM 1.905 0.000 0.000 >> 1.905 partial forces >> >> Is the TOTAL force in the last interaction the sum of force in the >> cell? The equivalent atom for ATOM3 is 4. >> Best, >> Hua Peng >> ___ >> 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 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 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
