Re: [Wien] Optimization of orthorhombic and monoclinic structure.
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_source=link_campaign=sig-email_content=webmail> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Mon, Sep 21, 2020 at 12:48 PM Ramsewak Kashyap 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 > 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 >>
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 >
Re: [Wien] Optimization of orthorhombic and monoclinic structure.
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 the previous answer of Peter sir, https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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 wrote: > Suggested reading: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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 > Wien@zeus.theochem.t
[Wien] Optimization of orthorhombic and monoclinic structure.
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 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] Angle change 94.14 to 107.1 during initializing.
Dear wien2k user, I have replece one atom as impurity in monoclinic C2/m structure. During initialization, structure changed to CXZ which can be due to symmetry change but its gamma=94.41 also change to gamma=107.10. Is it acceptable?? Regards, Ramsewak Kashyap Saha Institute of Nuclear Physics ___ 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] Large difference in calculated and experimental EFG
Sorry sir, It has 24 non equivalent site with 32 atoms in 2x2x2 cell and RKmax is 7.5 and 100 k-points and Ti replaced by Ta Convergence criteria- ec 0.001 cc 0.001 fc 1mRy/bohr Similarly for 3x3x2 supercell 48 non equivalent site and same condition On Tue 19 Mar, 2019, 12:02 PM Peter Blaha, wrote: > I guess you said it is TiNi. > > How can a 2x2x2 supercell have 24 atoms ? This implies it has 3 atoms in > the original cell, but that cannot be TiNi. > > Even more puzzling: 3x3x2 times 3 is for sure not 48 atoms > > PS: I'd definitely go first to about 60 atoms cells, later on test > convergence with 120 atoms cells !!! > > More problems: What is your RKmax ? You definitely should increase it > from the default 7.0 ! What is your k-mesh ?? It is a metal ! > > And finally: Is it know whether the Ta sits on a substitutional site ? > Which one, Ti or Ni ? Or is it some interstital site ?? > > Most likely this is not well known experimentally. So several different > model calculations may be necessary and you can use E-tot (lowest) as > well as the EFG/eta to decide which structural model is the correct one. > > Am 19.03.2019 um 05:56 schrieb Ramsewak Kashyap: > > In 2x2x2 supercell, total no. of atoms was 24 and it gave EFG value 6.5 > > 10**21V/m**2 with eta 0.81. > > I have also calculated for 3x3x2 supercell has 48 atoms and it gave EFG > > value 6.3 10**21V/m**2 with eta 0.88 > > > > While experimental is about EFG is 4.4 with eta 0.60.. > > > > On Mon 18 Mar, 2019, 7:39 PM Peter Blaha, > <mailto:pbl...@theochem.tuwien.ac.at>> wrote: > > > > Most importantly: You talked about a 2x2x2 supercell ??? > > > > We don't know how big your original cell was, but a 16 atome cell > > with 1 > > T is not an impurity as measured in PAC. > > How many atoms are in this supercell ??? > > > > You must probably increase the supercell size and check convergence > of > > the EFG. > > > > On 3/18/19 1:15 PM, Stefaan Cottenier wrote: > > > If the goal is to have a EFG that is a predictive as possible for > > > experiment, then it is advised to take the experimental cell > > parameters > > > (but with position optimization). > > > > > > If that EFG does not agree with experiment, then this is a > > trigger to > > > search further. There can be many reasons (assuming both the > > experiment > > > and the calculation are correctly done): > > > > > > * You have an unusually sensitive case, where small details that > > > usually do not matter do affect the EFG > > > * The effect of temperature might be unusually large (your > > calculation > > > is at 0 K) > > > * Maybe the Ta atom is associated with a defect (vacancy, > oxygen,…) > > > and the experiment measures that complex. > > > * … > > > > > > Stefaan > > > > > > *From:*Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> *On Behalf Of > > > *Ramsewak Kashyap > > > *Sent:* Monday, March 18, 2019 12:41 PM > > > *To:* A Mailing list for WIEN2k users > > > <mailto:wien@zeus.theochem.tuwien.ac.at>> > > > *Subject:* Re: [Wien] Large difference in calculated and > > experimental EFG > > > > > > atomic positions optimization means force relaxation.. I have > > did that. > > > but I am asking about cell parameter optimization. Is it > > necessary for > > > .cif file getting form COD?? > > > > > > Thanks > > > > > > On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier > > > mailto:stefaan.cotten...@ugent.be> > > <mailto:stefaan.cotten...@ugent.be > > <mailto:stefaan.cotten...@ugent.be>>> wrote: > > > > > > Yes, optimization of the atomic positions is absolutely > > necessary to > > > have a meaningful value for Vzz and eta in a supercell. > > > > > > Stefaan > > > > > > *From:*Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> > > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>> *On Behalf Of > > > *Ramsewak Kashyap > > > *Sent:* Monday, Ma
Re: [Wien] Large difference in calculated and experimental EFG
In 2x2x2 supercell, total no. of atoms was 24 and it gave EFG value 6.5 10**21V/m**2 with eta 0.81. I have also calculated for 3x3x2 supercell has 48 atoms and it gave EFG value 6.3 10**21V/m**2 with eta 0.88 While experimental is about EFG is 4.4 with eta 0.60.. On Mon 18 Mar, 2019, 7:39 PM Peter Blaha, wrote: > Most importantly: You talked about a 2x2x2 supercell ??? > > We don't know how big your original cell was, but a 16 atome cell with 1 > T is not an impurity as measured in PAC. > How many atoms are in this supercell ??? > > You must probably increase the supercell size and check convergence of > the EFG. > > On 3/18/19 1:15 PM, Stefaan Cottenier wrote: > > If the goal is to have a EFG that is a predictive as possible for > > experiment, then it is advised to take the experimental cell parameters > > (but with position optimization). > > > > If that EFG does not agree with experiment, then this is a trigger to > > search further. There can be many reasons (assuming both the experiment > > and the calculation are correctly done): > > > > * You have an unusually sensitive case, where small details that > > usually do not matter do affect the EFG > > * The effect of temperature might be unusually large (your calculation > > is at 0 K) > > * Maybe the Ta atom is associated with a defect (vacancy, oxygen,…) > > and the experiment measures that complex. > > * … > > > > Stefaan > > > > *From:*Wien *On Behalf Of > > *Ramsewak Kashyap > > *Sent:* Monday, March 18, 2019 12:41 PM > > *To:* A Mailing list for WIEN2k users > > *Subject:* Re: [Wien] Large difference in calculated and experimental EFG > > > > atomic positions optimization means force relaxation.. I have did that. > > but I am asking about cell parameter optimization. Is it necessary for > > .cif file getting form COD?? > > > > Thanks > > > > On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier > > mailto:stefaan.cotten...@ugent.be>> wrote: > > > > Yes, optimization of the atomic positions is absolutely necessary to > > have a meaningful value for Vzz and eta in a supercell. > > > > Stefaan > > > > *From:*Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> *On Behalf Of > > *Ramsewak Kashyap > > *Sent:* Monday, March 18, 2019 12:23 PM > > *To:* A Mailing list for WIEN2k users > > > <mailto:wien@zeus.theochem.tuwien.ac.at>> > > *Subject:* [Wien] Large difference in calculated and experimental EFG > > > > Hi Wien2k users, > > > > I am doing EFG calculation for TiNi monoclinic phase, but I am > > getting large difference in Calculated and measured value, I have > > taken parameters from COD, then make 2x2x2 supercell and replace one > > Ti with Ta atom... is structural optimization is necessary?? and > > eta value was also quite large as compare to measured value. > > > > -- > > > > Ramsewak Kashyap > > Saha Institute of Nuclear Physics > > 9473811023 > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at 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 > > > > > > -- > > > > Ramsewak Kashyap > > Saha Institute of Nuclear Physics > > 9473811023 > > > > > > ___ > > 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 > > > > -- > >P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > ___ > 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] Large difference in calculated and experimental EFG
Thanks for your valuable suggestion, Stefaan sir. On Mon 18 Mar, 2019, 5:45 PM Stefaan Cottenier, wrote: > If the goal is to have a EFG that is a predictive as possible for > experiment, then it is advised to take the experimental cell parameters > (but with position optimization). > > > > If that EFG does not agree with experiment, then this is a trigger to > search further. There can be many reasons (assuming both the experiment and > the calculation are correctly done): > > > >- You have an unusually sensitive case, where small details that >usually do not matter do affect the EFG >- The effect of temperature might be unusually large (your calculation >is at 0 K) >- Maybe the Ta atom is associated with a defect (vacancy, oxygen,…) >and the experiment measures that complex. >- … > > > > Stefaan > > > > > > > > *From:* Wien *On Behalf Of *Ramsewak > Kashyap > *Sent:* Monday, March 18, 2019 12:41 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Large difference in calculated and experimental EFG > > > > atomic positions optimization means force relaxation.. I have did that. > but I am asking about cell parameter optimization. Is it necessary for .cif > file getting form COD?? > > Thanks > > > > > > On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier < > stefaan.cotten...@ugent.be> wrote: > > Yes, optimization of the atomic positions is absolutely necessary to have > a meaningful value for Vzz and eta in a supercell. > > > > Stefaan > > > > > > *From:* Wien *On Behalf Of *Ramsewak > Kashyap > *Sent:* Monday, March 18, 2019 12:23 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] Large difference in calculated and experimental EFG > > > > Hi Wien2k users, > > I am doing EFG calculation for TiNi monoclinic phase, but I am getting > large difference in Calculated and measured value, I have taken parameters > from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is > structural optimization is necessary?? and eta value was also quite large > as compare to measured value. > > > > -- > > Ramsewak Kashyap > Saha Institute of Nuclear Physics > 9473811023 > > _______ > 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 > > > > > -- > > Ramsewak Kashyap > Saha Institute of Nuclear Physics > 9473811023 > ___ > 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] Large difference in calculated and experimental EFG
atomic positions optimization means force relaxation.. I have did that. but I am asking about cell parameter optimization. Is it necessary for .cif file getting form COD?? Thanks On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > Yes, optimization of the atomic positions is absolutely necessary to have > a meaningful value for Vzz and eta in a supercell. > > > > Stefaan > > > > > > *From:* Wien *On Behalf Of *Ramsewak > Kashyap > *Sent:* Monday, March 18, 2019 12:23 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] Large difference in calculated and experimental EFG > > > > Hi Wien2k users, > > I am doing EFG calculation for TiNi monoclinic phase, but I am getting > large difference in Calculated and measured value, I have taken parameters > from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is > structural optimization is necessary?? and eta value was also quite large > as compare to measured value. > > > > -- > > Ramsewak Kashyap > Saha Institute of Nuclear Physics > 9473811023 > ___ > 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 > -- Ramsewak Kashyap Saha Institute of Nuclear Physics 9473811023 ___ 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] Large difference in calculated and experimental EFG
Hi Wien2k users, I am doing EFG calculation for TiNi monoclinic phase, but I am getting large difference in Calculated and measured value, I have taken parameters from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is structural optimization is necessary?? and eta value was also quite large as compare to measured value. -- Ramsewak Kashyap Saha Institute of Nuclear Physics 9473811023 ___ 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] calculation is not working.
Compile time errors (if any) were: SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 . . . . and compile.msg error is- /usr/bin/ld: cannot find -lxcf03 /usr/bin/ld: cannot find -lxc collect2: error: ld returned 1 exit status Makefile:130: recipe for target 'lapw0' failed make[1]: *** [lapw0] Error 1 make[1]: Leaving directory '/home/ram/WIEN2k/SRC_lapw0' Makefile:119: recipe for target 'seq' failed make: *** [seq] Error 2 make: *** No rule to make target 'complex'. Stop. On Fri, Aug 3, 2018 at 7:13 AM, Gavin Abo wrote: > See: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. > at/msg17212.html > > > On 8/2/2018 9:04 AM, Ramsewak Kashyap wrote: > > > I have update wien2k 18.2 and running the TiC example. Calculation giving > this error > > > next is setrmt > next is nn > STOP NN ENDS > specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax > (about 1.d-5, 20)] > DSTMAX: 20.000 > iix,iiy,iiz 5 5 5 42.2137446 > 42.213744642.2137446 > NAMED ATOM: Ti1 Z changed to IATNR+999 to determine equivalency > NAMED ATOM: C 1 Z changed to IATNR+999 to determine equivalency > > ATOM 1 Ti1ATOM 2 C 1 > RMT( 1)=2.19000 AND RMT( 2)=1.79000 > SUMS TO 3.98000 LT. NN-DIST= 4.22137 > > ATOM 2 C 1ATOM 1 Ti1 > RMT( 2)=1.79000 AND RMT( 1)=2.19000 > SUMS TO 3.98000 LT. NN-DIST= 4.22137 > 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w > next is sgroup > > sgroup(20:33:41) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > Names of point group: m-3m 4/m -3 2/m Oh > Names of point group: m-3m 4/m -3 2/m Oh > Number and name of space group: 225 (F m -3 m) > next is symmery > > symmetry (20:33:41) SPACE GROUP CONTAINS INVERSION > 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w > next is lstart > SELECT XCPOT: > recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96] >LDA[( 5)] >WC [(11) GGA of Wu-Cohen 2006] >PBESOL [(19) GGA of Perdew etal. 2008] > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select > core state > Note: The following floating-point exceptions are signalling: > IEEE_UNDERFLOW_FLAG IEEE_DENORMAL > STOP LSTART ENDS > > inputfiles prepared (20:33:41) > inputfiles prepared > next is kgen > STOP KGEN ENDS > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) > length of reciprocal lattice vectors: 1.289 1.289 1.289 10.000 > 10.000 10.000 > 47 k-points generated, ndiv= 10 10 10 > next is dstart > > dstart -p(20:33:42) running dstart in single mode > dstart: error while loading shared libraries: libopenblas.so.0: cannot open > shared object file: No such file or directory > 0.004u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w > error: command /home/ram/WIEN2k/dstartpara dstart.def failed > n stop error n > > -- > Ramsewak Kashyap > Saha Institute of Nuclear Physics > 9473811023 > > > ___ > 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 > > -- Ramsewak Kashyap Saha Institute of Nuclear Physics 9473811023 ___ 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] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Sir, I am trying one most common example TiC in newly installed wien2k code. and getting following error: next is setrmt next is nn STOP NN ENDS specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.000 iix,iiy,iiz 5 5 5 40.8936892 40.893689240.8936892 ATOM 1 Ti ATOM 2 C RMT( 1)=2.12000 AND RMT( 2)=1.74000 SUMS TO 3.86000 LT. NN-DIST= 4.08937 ATOM 2 C ATOM 1 Ti RMT( 2)=1.74000 AND RMT( 1)=2.12000 SUMS TO 3.86000 LT. NN-DIST= 4.08937 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w next is sgroup > sgroup (16:23:21) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w Names of point group: m-3m 4/m -3 2/m Oh Names of point group: m-3m 4/m -3 2/m Oh Number and name of space group: 225 (F m -3 m) next is symmery > symmetry(16:23:21) Note: The following floating-point exceptions are > signalling: IEEE_DENORMAL 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w next is lstart 2 Atoms found: Ti C generate atomic configuration for atom 1 : Ti generate atomic configuration for atom 2 : C SELECT XCPOT: recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96] LDA[( 5)] WC [(11) GGA of Wu-Cohen 2006] PBESOL [(19) GGA of Perdew etal. 2008] SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP LSTART ENDS > inputfiles prepared (16:23:21) inputfiles prepared next is kgen STOP KGEN ENDS NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 1.331 1.331 1.331 10.000 10.000 10.000 47 k-points generated, ndiv= 10 10 10 next is dstart > dstart -p (16:23:21) running dstart in single mode -- Ram Kashyap Saha Institute of Nuclear Physics 9473811023 ___ 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
