Re: [Wien] Optimization of orthorhombic and monoclinic structure.
21.09.2020 11:18, Ramsewak Kashyap wrote: 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=7.804420bohr ;4.129921208Ang b=5.365367bohr ; 2.839229944Ang c=8.727774bohr ; 4.6185391018Ang TiNi_after_vol optimization: a = 7.884109bohr ; 4.172090810 Ang b = 5.294220bohr ; 2.801580573 Ang c = 8.839241bohr; 4.677524898Ang 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?? 1. I'd say that nobody can answer you. You are to analyze yourself. Check the convergences, compare the energies (:ENE). Lifehack: you can gather all the calculations (scf files) into one directory and try parabolfit for all of them. Pay attention that all scf be read, as they have slightly different names which ,maybe, do not pass through the parabolfit's mask. (Of course, all calculations has to be done at the same parameters) 2. In my practice, EFG greatly depends on the lattice parameters and atomic positions, but this may depend on the system. You can see the difference yourself just look in SCFs obtained. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] Optimization of orthorhombic and monoclinic structure.
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 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 90.00 99.18 90.00 > ATOM -1: X=0.2764 Y=0.4598 Z=0.7074 > MULT= 4 ISPLIT= 8 > ATOM -1:X= 0.7236 Y=0.5402 Z=0.2926 > ATOM -1:X= 0.7236 Y=0.9598 Z=0.7926 > ATOM -1:X= 0.2764 Y=0.0402 Z=0.2074 > Hf NPT= 781 R0=0.0500 RMT=1.8700 Z: 72.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.0709 Y=0.1681 Z=0.8438 > MULT= 4 ISPLIT= 8 > ATOM -2:X= 0.9291 Y=0.8319 Z=0.1562 > ATOM -2:X= 0.9291 Y=0.6681 Z=0.6562 > ATOM -2:X= 0.0709 Y=0.3319 Z=0.3438 > O NPT= 781 R0=0.0001 RMT=1.8200 Z: 8.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0.4464 Y=0.7446 Z=0.9796 > MULT= 4 ISPLIT= 8 > ATOM -3:X= 0.5536 Y=0.2554 Z=0.0204 > ATOM -3:X= 0.5536 Y=0.2446 Z=0.5204 > ATOM -3:X= 0.4464 Y=0.7554 Z=0.4796 > O NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >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 90.00 90.00 99.18 > ATOM 1: X=0.2074 Y=0.7764 Z=0.9598 > MULT= 4 ISPLIT= 8 >1: X=0.2926 Y=0.2236 Z=0.4598 >1: X=0.7926 Y=0.2236 Z=0.0402 >1: X=0.7074 Y=0.7764 Z=0.5402 > Hf1NPT= 781 R0=0.0500 RMT=1.8700 Z: 72.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 2: X=0.3438 Y=0.5709 Z=0.6681 > MULT= 4 ISPLIT= 8 >2: X=0.1562 Y=0.4291 Z=0.1681 >2: X=0.6562 Y=0.4291 Z=0.3319 >2: X=0.8438 Y=0.5709 Z=0.8319 > O 1NPT= 781 R0=0.0001 RMT=1.8200 Z: 8.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 3: X=0.4796 Y=0.9464 Z=0.2446 > MULT= 4 ISPLIT= 8 >3: X=0.0204 Y=0.0536 Z=0.7446 >3: X=0.5204 Y=0.0536 Z=0.7554 >3: X=0.9796 Y=0.9464 Z=0.2554 > O 2NPT= 781 R0=0.0001 RMT=1.8200 Z: 8.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >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
