The program worked with RMT for Mg (2), for Fe (1.8) and H (1). I want to know the precision of calculation in function of RMTKMAX and K points for determination of calculation parameter for the kind of material ( E0,a0,B) and times consuming Sincerely yours
2012/2/1, Laurence Marks <L-marks at northwestern.edu>: > Why are you using RKMAX=8 or 9.5? These are way too big. Since the > smallest RMT is 1.0 (H) a value of 5 should be fine, maybe 6 at the > most. > > On Tue, Jan 31, 2012 at 2:17 PM, Bouabdellah AZOUZA <b.azouza at gmail.com> > wrote: >> After several attempts I confused the numbers. >> here is my file, the interatomic distances are in bohr but The problem >> persists. >> >> MgFeH3 >> P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m >> MODE OF CALC=RELA unit=bohr >> 6.292787 6.292787 6.292787 90.000000 90.000000 90.000000 >> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 >> MULT= 1 ISPLIT= 2 >> Mg1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 12.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 >> MULT= 1 ISPLIT= 2 >> Fe2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 26.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000 >> MULT= 3 ISPLIT=-2 >> -3: X=0.50000000 Y=0.00000000 Z=0.50000000 >> -3: X=0.50000000 Y=0.50000000 Z=0.00000000 >> H 3 NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 1.0 >> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 >> 0.0000000 1.0000000 0.0000000 >> -1.0000000 0.0000000 0.0000000 >> 48 NUMBER OF SYMMETRY OPERATIONS >> >> >> >> 2012/1/30, Laurence Marks <L-marks at northwestern.edu>: >>> You have confused Angstroms and Atomic Units when generating your >>> structure -- the distances are way to close. Please go back to the web >>> interface and input your structure in properly, or change the units of >>> a,b,c to what they should be. This, rather than anything else, is >>> 99.999% certain the source of your problems. >>> >>> 2012/1/30 Bouabdellah AZOUZA <b.azouza at gmail.com>: >>>> Dear Dr. Blaha >>>> for the small rkmax (6,6.5,7,7.5) it works, and here is my file a >>>> struct. >>>> >>>> MgFeH3 >>>> P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m >>>> MODE OF CALC=RELA unit=bohr >>>> 3.330000 3.330000 3.330000 90.000000 90.000000 90.000000 >>>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>>> MULT= 1 ISPLIT= 2 >>>> Mg1 NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 12.0 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 >>>> MULT= 1 ISPLIT= 2 >>>> Fe2 NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 26.0 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000 >>>> MULT= 3 ISPLIT= 2 >>>> ATOM -3:X= 0.00000000 Y=0.50000000 Z=0.50000000 >>>> ATOM -3:X= 0.50000000 Y=0.00000000 Z=0.50000000 >>>> H 3 NPT= 781 R0=0.00010000 RMT= 0.5500 Z: 1.0 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> 48 NUMBER OF SYMMETRY OPERATIONS >>>> thank you in advance for your help >>>> Best regards >>>> >>>> >>>> 2012/1/30, Peter Blaha <pblaha at theochem.tuwien.ac.at>: >>>>> Does it occur with small RKMAX too ? >>>>> >>>>> How does your struct file look like ? >>>>> >>>>> Am 28.01.2012 14:57, schrieb Bouabdellah AZOUZA: >>>>>> Respected Sir, >>>>>> I am running wien version 11 on a machine of type I3 with >>>>>> operating system lunix 11.3, fortran compiler ifort >>>>>> I am running this case (MgFeH3.struct) (Perovskite structure).After >>>>>> defining and initializing the structure for RMTKmax=9, during SCF run >>>>>> it reports an error as : >>>>>> >>>>>> Error in LAPW1 >>>>>> SPHBES - Error >>>>>> >>>>>> for RMTKmax=8,9.5 during SCF run it reports an error as : >>>>>> error in lapw2 >>>>>> L2main ?OT ?B.GT 15 Ghostbands chek scf files >>>>>> Kindly help me how to remove this errors >>>>>> >>>>>> Best regards >>>>>> >>>>>> Bouabdellah azouza >>>>>> >>>>>> Department of Physics, USTHB Algiers Algeria >>>>>> _______________________________________________ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> -- >>>>> >>>>> P.Blaha >>>>> -------------------------------------------------------------------------- >>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >>>>> Email: blaha at theochem.tuwien.ac.at WWW: >>>>> http://info.tuwien.ac.at/theochem/ >>>>> -------------------------------------------------------------------------- >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://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 >>>> >>> >>> >>> >>> -- >>> 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 at zeus.theochem.tuwien.ac.at >>> http://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 > > > > -- > 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 at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
