[Wien] How to flip the spins in instgen_lapw
Dear all wien developers and users, I intend to perform the AFM calculation for one of my selected system which has single Co atoms in unit cell. For this, I generated a supercell with (2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms. With this structure file, when I initiated the initialization, *warning appears with multiplicity not equal. * Then I initiated with the new structure (as asked by the software). The new structure is shown below: P4 RELA 14.348318 7.174159 23.597208 90.00 90.00 90.00 -10. 0. 0. 4 8 -10.5000 0. 0. -10.2500 0.5000 0.5000 -10.7500 0.5000 0.5000 Co1NPT= 781 R0=0.5000 RMT=1.8900 Z: 27.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -20. 0. 0.3564 8 8 -20. 0. 0.6436 -20.5000 0. 0.3564 -20.5000 0. 0.6436 -20.2500 0.5000 0.8564 -20.2500 0.5000 0.1436 -20.7500 0.5000 0.8564 -20.7500 0.5000 0.1436 Sr2NPT= 781 R0=0.1000 RMT=2.3100 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -30. 0.5000 0. 8 8 -30.2500 0. 0. -30.5000 0.5000 0. -30.7500 0. 0. -30.2500 0. 0.5000 -30. 0.5000 0.5000 -30.7500 0. 0.5000 -30.5000 0.5000 0.5000 O 3NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -40. 0. 0.1592 8 8 -40. 0. 0.8408 -40.5000 0. 0.1592 -40.5000 0. 0.8408 -40.2500 0.5000 0.6592 -40.2500 0.5000 0.3408 -40.7500 0.5000 0.6592 -40.7500 0.5000 0.3408 O 4NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 ~ Now my question is, within this structure file, (i) How to flip the spins in *instgen_lapw* from the positions as there is only single Co atoms with 8 positions. (ii) How can we check the directions of provided spins in xcrysden* *By the way, I also tried to run without allowing the new structure file. Then it gives an error when I run dstart. The error are Rotdef not defined. Pls help me to solve this issue. Thanks in advance M. P. Ghimire NIMS -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/a0ff6d78/attachment.htm>
[Wien] Carrier Density of ZrO2
Check into whether BoltzTraP (a separate code from Wien2k) can do what you want, there is a link to the code on the unsupported page: http://www.wien2k.at/reg_user/unsupported/ Also, refer to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016178.html On 7/5/2012 10:19 AM, Alex Animalu wrote: > Dear Wien2k Users, > Pls, I am new to wien2k. I have successfully done a converged > self-consistent calculation for ZrO2. Now, I need the carrier density > (concentration) of the system. I know that lapw5 calculates charge > density and other information are in *.scf. Please, help me by guiding > me to where I can find the carrier density (in unit of say 10^18 per > cm cube) in my output or how to obtain it. > > Thank you very much for your help. > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/dfe9b299/attachment.htm>
[Wien] error nn
Hello ! I used the supercell 2*21. and have two questions: 1) the dopant atom take a 0. 0 value ,by default, for R0!!! but when I changed its value to .0001 or 0.5 , the execution of nn has failed.What can i do 2) Besides, when i executed the nn file i have a error . They tell me this's probably i have an extra space or so in the line with RMT for the dopant atom (is the atom number 5),But it' s not my case .Can some one help me ?? ERROR !!! RMT( 3)=2.0 AND RMT( 5)=NaN SUMS TO NaN GT NNN-DIST= 4.74760 ATOM 4 In ATOM 6 S RMT( 4)=2.0 AND RMT( 6)=1.8 SUMS TO 3.8 LT. NN-DIST= 4.74760 ERROR !!! RMT( 5)=NaN AND RMT( 3)=2.0 SUMS TO NaN GT NNN-DIST= 4.74760 Best Regards -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/3faef6f8/attachment.htm>
[Wien] QTL-B Error
Dear stefaan,i checked my case.in1c file, it does not have any other line for L=2. . . .. . . 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1. . .. . . also the output file case.scf1up has it: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3:e__0007: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW:E1_0007: E( 1)=0.3000 APW+lo:E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255 LOCAL ORBITAL:E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 APW+lo:E0_0007: E( 0)=0.3000 APW+lo hope you can guide me further.Regards,M. Arshad Farhan > Date: Wed, 4 Jul 2012 09:06:24 +0200 > From: Stefaan.Cottenier at UGent.be > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] QTL-B Error > > > Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry > is for a semicore state. There should be another line for atom 7 in your > case.in1 with L=2, and with a strongly negative linearization energy. > Change it to -3.2, and see whether the problem has gone. > > Stefaan > > > > On 4/07/2012 7:54, ? wrote: > > Dear Wien Users and Developers, > > > > i am encountered with QTL-B error. Althought UG has that covered in FAQ > > , there is slight confusion i'm facing > > the case.scf2 has > > > > Energy to separate low and high energystates: -0.38613 > > > > :NOE : NUMBER OF ELECTRONS = 212.000 > > > > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 > > > > while the QTL-B error has the line: with *negative value of Energy* > > > > QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM=7 > > L= 2 > > > > Inspection of case.in1c gives me this line, where the default energy > > parameter is positive as well as Fermi energy. it seems it has found the > > E (Top) & E(bottom). > > > > :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 > > > > the case discussed in UG has all the energy values having same sign but > > in this case, i'm confused. > > > > one more thing, the structure has reduced symmetry & this Atom 7 is Mn > > as are Atom # 5, 6 & 8. but i only get problem for this Mn and not for > > any other. the values in case.in1c are same for all the four Mn ions. > > > > please help me , > > > > Regards, > > M. Arshad Farhan > > > > > > ___ > > 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 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/09b8da95/attachment.htm>
[Wien] error nn
The "NaN" can result if "R0=0." for an atom. For R0 of atom 5, did you use "R0=.0001"? The number of digits matters for maintaining the format of the case.struct, and it should likely be changed to exactly "R0=0.0001". The error you probably got with "R0=.0001": forrtl: severe (64): input conversion error ... On 7/5/2012 8:44 AM, ben amara imen wrote: > Hello ! > > I used the supercell 2*21. and have two questions: > > > 1) the dopant atom take a 0. 0 value ,by default, for R0!!! but > when I changed its value to .0001 or 0.5 , the execution of nn > has failed.What can i do > > 2) Besides, when i executed the nn file i have a error . They tell > me this's probably i have an extra space or so in the line with RMT > for the dopant atom (is the atom number 5),But it' s not my case .Can > some one help me ?? >ERROR !!! > RMT( 3)=2.0 AND RMT( 5)=NaN > SUMS TO NaN GT NNN-DIST= 4.74760 > > > ATOM 4 In ATOM 6 S > RMT( 4)=2.0 AND RMT( 6)=1.8 > SUMS TO 3.8 LT. NN-DIST= 4.74760 > > > ERROR !!! > RMT( 5)=NaN AND RMT( 3)=2.0 > SUMS TO NaN GT NNN-DIST= 4.74760 > > > Best Regards > > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/adeb9650/attachment.htm>
[Wien] Generating Structure of a spacegroup Problem :(
Dear Wien2k users, I am trying to generate a structure of a compound with space group No. 187 (P-6m2) using WIEN2k_07.3 (Release 13/8/2007). The compound has hexagonal primitive unit cell. So the coordinates are in hexagonal setting as obtained in the literatures. But after generating the structure the inequivalent atoms are split into such a no. of atoms which is not according to their wyckoff positions. Even I tried to convert the hexagonal coordinates into rhombohedral coordinates and use them to generate the structure but again I am getting wrong splitting of atoms. So could anyone please tell me what is the problem here. Thanks . Santu Baidya SRF SNBNCBS Material Science Kolkata-700098 -- *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU * -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/c72ff98a/attachment.htm>
[Wien] Carrier Density of ZrO2
Dear Wien2k Users, Pls, I am new to wien2k. I have successfully done a converged self-consistent calculation for ZrO2. Now, I need the carrier density (concentration) of the system. I know that lapw5 calculates charge density and other information are in *.scf. Please, help me by guiding me to where I can find the carrier density (in unit of say 10^18 per cm cube) in my output or how to obtain it.? Thank you very much for your help. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/7cabbeec/attachment.htm>
[Wien] QTL-B Error
> i checked my *case.in1c* file, it does not have any other line for L=2. However, you have L=1 lines with energies that are near to the value for which you got the QTL-B error for L=2 (-3.20 Ry). That should not happen. Something else is definitely wrong. Bad RMT-values? (did you accept the proposal of setrmt_lapw during initialization?) * check your RMT's, if appropriate * reinitialize * use -in1ef right from the beginning Stefaan > > . . . > . . . >0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 10.30 0.000 CONT 1 > 1 -3.20 0.001 STOP 1 > 20.30 0.005 CONT 1 > 00.30 0.000 CONT 1 >0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 10.30 0.000 CONT 1 > 1 -3.20 0.001 STOP 1 > 20.30 0.005 CONT 1 > 00.30 0.000 CONT 1 > . . . > . . . > > also the output file *case.scf1up* has it: > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3 > :e__0007: OVERALL ENERGY PARAMETER IS0.3000 >OVERALL BASIS SET ON ATOM IS LAPW > :E1_0007: E( 1)=0.3000 > APW+lo > :E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255 > LOCAL ORBITAL > :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 > APW+lo > :E0_0007: E( 0)=0.3000 > APW+lo > > hope you can guide me further. > Regards, > M. Arshad Farhan > > > > > > Date: Wed, 4 Jul 2012 09:06:24 +0200 > > From: Stefaan.Cottenier at UGent.be > > To: wien at zeus.theochem.tuwien.ac.at > > Subject: Re: [Wien] QTL-B Error > > > > > > Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry > > is for a semicore state. There should be another line for atom 7 in your > > case.in1 with L=2, and with a strongly negative linearization energy. > > Change it to -3.2, and see whether the problem has gone. > > > > Stefaan > > > > > > > > On 4/07/2012 7:54, ? wrote: > > > Dear Wien Users and Developers, > > > > > > i am encountered with QTL-B error. Althought UG has that covered in FAQ > > > , there is slight confusion i'm facing > > > the case.scf2 has > > > > > > Energy to separate low and high energystates: -0.38613 > > > > > > :NOE : NUMBER OF ELECTRONS = 212.000 > > > > > > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 > > > > > > while the QTL-B error has the line: with *negative value of Energy* > > > > > > QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM= 7 > > > L= 2 > > > > > > Inspection of case.in1c gives me this line, where the default energy > > > parameter is positive as well as Fermi energy. it seems it has > found the > > > E (Top) & E(bottom). > > > > > > :E2_0007: E( 2)= 0.1875 E(BOTTOM)= -0.035 E(TOP)= 0.410 > > > > > > the case discussed in UG has all the energy values having same sign but > > > in this case, i'm confused. > > > > > > one more thing, the structure has reduced symmetry & this Atom 7 is Mn > > > as are Atom # 5, 6 & 8. but i only get problem for this Mn and not for > > > any other. the values in case.in1c are same for all the four Mn ions. > > > > > > please help me , > > > > > > Regards, > > > M. Arshad Farhan > > > > > > > > > ___ > > > 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 > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] Generating Structure of a spacegroup Problem :(
A guess, you need to use positions in higher precision, e.g. 0. not 0. You need to provide more information if it is not this, specifically the struct file. --- 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 On Jul 4, 2012 11:42 PM, "Santu Baidya" wrote: > Dear Wien2k users, I am trying to generate a structure of a compound > with space group No. 187 (P-6m2) using WIEN2k_07.3 (Release 13/8/2007). The > compound has hexagonal primitive unit cell. So the coordinates are in > hexagonal setting as obtained in the literatures. But after generating the > structure the inequivalent atoms are split into such a no. of atoms which > is not according to their wyckoff positions. Even I tried to convert the > hexagonal coordinates into rhombohedral coordinates and use them to > generate the structure but again I am getting wrong splitting of atoms. So > could anyone please tell me what is the problem here. Thanks . > > Santu Baidya > SRF > SNBNCBS > Material Science > Kolkata-700098 > > > -- > *"The happiest people do not always have the best of all,* * they simply > appreciate what they find on their way!!!" SANTU > * > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/05222609/attachment.htm>
[Wien] mBJ calculation
Dear Prof. Blaha, I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the userguide. The plotted bandstructure looks exactly the same as tha of calculated by ordinary LDA. It seems taht I am unable to plot the bandstructure of mBJ calculation. Please hepl me. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/487378ad/attachment.htm>
