Dear sir, Thank you very much for these nice suggestions. I will go through the different .scf files and check the variation in EFG with their Parameters.
With regards, Ramsewak Applied Nuclear Physics Division Saha Institute of Nuclear Physics <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Mon, Sep 21, 2020 at 12:48 PM Ramsewak Kashyap <[email protected]> wrote: > Dear sir, > Thank you for drawing this origin shift to my attention. Regarding the > First query, I have compared both two method viz. Vol > b/a > c/a and 3-D > variation. I have found the following results : > A) Taking 27 structure variation with 1% change (3D variation option)- > TiNi_without_vol optimization : > a=7.804420 bohr ; 4.129921208 Ang > b=5.365367 bohr ; 2.839229944 Ang > c=8.727774 bohr ; 4.6185391018 Ang > > TiNi_after_vol optimization : > a = 7.884109 bohr ; 4.172090810 Ang > b = 5.294220 bohr ; 2.801580573 Ang > c = 8.839241 bohr; 4.677524898 Ang > > B) With Vol > b/a > c/a optimization : > Value of A is = 8.16927 bohr ; 4.32299 Ang > Value of B is = 5.13974 bohr ; 2.71984 Ang > Value of C is = 8.77242 bohr ; 4.64217 Ang > > 1. Which one should be taken as optimized parameters? > 2. How much this parameter difference affects EFG calculation i.e. > sensitivity of EGF calculation?? > > With regards, > Ramsewak > Applied Nuclear Physics Division > Saha Institute of Nuclear Physics > > > > On Fri, Sep 18, 2020 at 2:37 PM Ramsewak Kashyap <[email protected]> > wrote: > >> Dear sir, >> Thank you for providing the previous mail links having nice explanations. >> I have found that the Fortran script "findMINcboa" for calculation of c/a >> ratio has typographical error where volume is typed as ai*ai*ci instead of >> ai*bi*ci. >> >> I have another query: For Monoclinic structure I am facing a problem >> during initialization. >> -----------------------Initial structure---------------------------- >> HfO2 >> P LATTICE,NONEQUIV.ATOMS: 3 14_P21/c >> MODE OF CALC=RELA unit=bohr >> 9.672941 9.768561 10.009879 90.000000 99.180000 90.000000 >> ATOM -1: X=0.27640000 Y=0.45980000 Z=0.70740000 >> MULT= 4 ISPLIT= 8 >> ATOM -1:X= 0.72360000 Y=0.54020000 Z=0.29260000 >> ATOM -1:X= 0.72360000 Y=0.95980000 Z=0.79260000 >> ATOM -1:X= 0.27640000 Y=0.04020000 Z=0.20740000 >> Hf NPT= 781 R0=0.00000500 RMT= 1.8700 Z: 72.000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -2: X=0.07090000 Y=0.16810000 Z=0.84380000 >> MULT= 4 ISPLIT= 8 >> ATOM -2:X= 0.92910000 Y=0.83190000 Z=0.15620000 >> ATOM -2:X= 0.92910000 Y=0.66810000 Z=0.65620000 >> ATOM -2:X= 0.07090000 Y=0.33190000 Z=0.34380000 >> O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -3: X=0.44640000 Y=0.74460000 Z=0.97960000 >> MULT= 4 ISPLIT= 8 >> ATOM -3:X= 0.55360000 Y=0.25540000 Z=0.02040000 >> ATOM -3:X= 0.55360000 Y=0.24460000 Z=0.52040000 >> ATOM -3:X= 0.44640000 Y=0.75540000 Z=0.47960000 >> O NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0 NUMBER OF SYMMETRY OPERATIONS >> >> ----------------------------After accepting "Use struct-file generated by >> sgroup?" ---- >> HfO2 >> >> P LATTICE,NONEQUIV.ATOMS: 3 14 P21/c >> MODE OF CALC=RELA unit=bohr >> >> 10.009879 9.672941 9.768561 90.000000 90.000000 99.180000 >> ATOM 1: X=0.20740000 Y=0.77640000 Z=0.95980000 >> MULT= 4 ISPLIT= 8 >> 1: X=0.29260000 Y=0.22360000 Z=0.45980000 >> 1: X=0.79260000 Y=0.22360000 Z=0.04020000 >> 1: X=0.70740000 Y=0.77640000 Z=0.54020000 >> Hf1 NPT= 781 R0=0.00000500 RMT= 1.8700 Z: 72.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM 2: X=0.34380000 Y=0.57090000 Z=0.66810000 >> MULT= 4 ISPLIT= 8 >> 2: X=0.15620000 Y=0.42910000 Z=0.16810000 >> 2: X=0.65620000 Y=0.42910000 Z=0.33190000 >> 2: X=0.84380000 Y=0.57090000 Z=0.83190000 >> O 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM 3: X=0.47960000 Y=0.94640000 Z=0.24460000 >> MULT= 4 ISPLIT= 8 >> 3: X=0.02040000 Y=0.05360000 Z=0.74460000 >> 3: X=0.52040000 Y=0.05360000 Z=0.75540000 >> 3: X=0.97960000 Y=0.94640000 Z=0.25540000 >> O 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 4 NUMBER OF SYMMETRY OPERATIONS >> >> ----Here the lattice parameters are changed in cyclic order but atomic >> positions are not. Should I have to accept the "Use struct-file generated >> by sgroup?" or not. >> I have read the previous answer of Peter sir, >> https://www.mail-archive.com/[email protected]/msg11595.html >> . I saw that it has "SPACE GROUP CONTAINS INVERSION" and I have to change >> beta to gamma also. What should I do to get the correct atomic position >> also?? >> >> With regards, >> Ramsewak >> Applied Nuclear Physics Division >> Saha Institute of Nuclear Physics >> >> >> >> On Thu, Sep 17, 2020 at 10:23 AM Gavin Abo <[email protected]> wrote: >> >>> Suggested reading: >>> >>> https://www.mail-archive.com/[email protected]/msg08820.html >>> >>> https://www.mail-archive.com/[email protected]/msg20406.html >>> >>> On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote: >>> >>> Dear Wien2k team/users, >>> >>> Which method is best for optimizing orthorhombic structure: >>> i) option (6) "Vary A,B,C (3-D case)" or >>> ii) optimization by volume > then> b/a > then > c/a . >>> >>> and for monoclinic also, is this method applicable or not? If not then >>> which one is most appropriate? >>> >>> >>> With regards, >>> Ramsewak >>> Applied Nuclear Physics Division >>> Saha Institute of Nuclear Physics >>> >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >>> >> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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