[Wien] Reg: Angle (Theta)dependent dHvA frequencies with SKEAF code
Dear Rourke, Is it possible to calculate angle dependent dHvA frequencies with SKEAF code. At the time of initialization of calculation it tis taking default Theta as zero degree. I need to get the frequencies from 0 degree to 90 degree in step of 10 degree. Is it possible? Thanking you. ___ 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] Reg: Error in irrep step in FM case
Dear Peter Blaha and Gavin Abo, Thank you very much for your help. With your suggestions and modifications, now the code is writing the all the values in the case.outputirup and case.outputirdn files. Once again thank you very much for the support. Thanking you. On Thu, Oct 17, 2019 at 12:48 AM Peter Blaha wrote: > With your struct file I could reproduce the problem. > > Unfortunately the problem is NOT in irrep, but actually and lapw1 and > thus it can point to a SEVERE ERROR in lapw1 !!! > > The structure is : > R LATTICE,NONEQUIV.ATOMS: 12 166 R-3m > > RELA > >8.259992 8.259992 250.025749 90.00 90.00120.00 > > so the problem concerns as far as I know: > > i) R lattices (it could also be for B ??) AND > ii) very different lattice parameters (as above with 8 and 250 !!!) AND > iii) RKmax is sufficiently large. > > In such (exotic ??) cases the generated k-vectors in lapw1 might not > correspond to the smallest possible ones, but some smaller k-vectors > might be missing. (It depends on KVEC1,2,3 in param.inc. There is a > security check in coors, but that works only for P, H lattices, but not > for R lattices). > > Thus I made a new check in coors.f, increasing the KVEC1,2,3 by some > value until the generated k-vector list does not change anymore. > > As I said before, this could be a SEVERE error, which is difficult to > detect (fortunately irrep finds the resulting symmetry breaking). > On the other hand, as far as I understand it occurs ONLY for such > extreme differences in lattice parameters. > > Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1 > versions: > make; make complex > and in mpi case: make rp; make cp > > > Thanks for the report > > Regards > > > On 10/16/19 12:12 PM, Peter Blaha wrote: > > I can only try to reproduce your problem. > > > > Please send me your struct file and the case.klist_band file where the > > problem occurs to my private email: pbl...@theochem.tuwien.ac.at > > > > Regards > > > > On 10/15/19 8:09 PM, Peram sreenivasa reddy wrote: > >> Dear Gavin Abo, > >> Thank you very much for your replay. > >> > >> I am using WIEN2k_18.2 (Release 17/7/2018). > >> > >> From the grep command the system is symmorphic. The out of the "grep > >> PGBSYM *" is given below. > >> > >> FM.outputs: PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = > >> 12 > >> FM.outputs: PGBSYM: SPACE GROUP IS SYMMORPHIC > >> FM.outputs: PGBSYM: SPACE GROUP CONTAINS INVERSION > >> > >> For this system i am trying to get the parity values at different high > >> symmetry points. So, case.outputirup and case.outputirdn files are > >> important to me. > >> > >> Please let me know how to overcome the issue. > >> > >> Thanking you. > >> > >> > >> > >> On Mon, Oct 14, 2019 at 6:55 PM Gavin Abo >> <mailto:gs...@crimson.ua.edu>> wrote: > >> > >> Is that error with WIEN2k 19.1 or with what version is the error > >> occurring? There was a degeneracy issue that was fixed that existed > >> in older versions [1]. > >> > >> When getting that error is the structure symmorphic or > >> non-symmporhic [2]? > >> > >> There is likely a "rotkv: cannot find (k+K)inv(Ri)" and "All > >> k-vectors" block in the case.outputirup (and case.outputirdn) file > >> that might be helpful for troubleshooting that error. > >> > >> The irrep program has some limitations [3-5]. > >> > >> If I recall correctly, irrep is optional and only needed if you must > >> have continuous lines in the band structure plot such that > >> case.irrep can be removed (rm case.irrep) [6]. > >> > >> [1] > >> > >> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html > >> > >> [2] > >> > >> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html > >> > >> [3] > >> > >> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html > >> > >> [4] http://susi.theochem.tuwien.ac.at/reg_user/limitations/ > >> [5] > >> > >> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html > >> > >> [6] > >> > >> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
Re: [Wien] Reg: Error in irrep step in FM case
Dear Gavin Abo, Thank you very much for your replay. I am using WIEN2k_18.2 (Release 17/7/2018). >From the grep command the system is symmorphic. The out of the "grep PGBSYM *" is given below. FM.outputs: PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 12 FM.outputs: PGBSYM: SPACE GROUP IS SYMMORPHIC FM.outputs: PGBSYM: SPACE GROUP CONTAINS INVERSION For this system i am trying to get the parity values at different high symmetry points. So, case.outputirup and case.outputirdn files are important to me. Please let me know how to overcome the issue. Thanking you. On Mon, Oct 14, 2019 at 6:55 PM Gavin Abo wrote: > Is that error with WIEN2k 19.1 or with what version is the error > occurring? There was a degeneracy issue that was fixed that existed in > older versions [1]. > > When getting that error is the structure symmorphic or non-symmporhic [2]? > > There is likely a "rotkv: cannot find (k+K)inv(Ri)" and "All k-vectors" > block in the case.outputirup (and case.outputirdn) file that might be > helpful for troubleshooting that error. > > The irrep program has some limitations [3-5]. > > If I recall correctly, irrep is optional and only needed if you must have > continuous lines in the band structure plot such that case.irrep can be > removed (rm case.irrep) [6]. > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html > [4] http://susi.theochem.tuwien.ac.at/reg_user/limitations/ > [5] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html > [6] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html > > On 10/14/2019 6:30 AM, Peram sreenivasa reddy wrote: > > Dear Wien2k, > > Recently i am facing an error while running x irrep -up and x irrep -dn > commands. > The error is "rotkv: cannot find (k+K)inv(Ri)" > > The SCF is completed quite well. But facing problem to get the band > structure. > > The upirrep.def file is showing as below > > 5, 'FM.irrepup', 'unknown','formatted',0 > 6, 'FM.outputirup','unknown','formatted',0 > 9, './FM.vectordn', 'unknown','unformatted',9000 > 10,'./FM.vectorup', 'old','unformatted',9000 > 20,'FM.struct', 'old','formatted',0 > > > Please give any suggestions to rectify the problem. > > Thanking you. > > P. V. Sreenivasa Reddy, > NCKU, Taiwan. > > ___ > 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
[Wien] Reg: Error in irrep step in FM case
Dear Wien2k, Recently i am facing an error while running x irrep -up and x irrep -dn commands. The error is "rotkv: cannot find (k+K)inv(Ri)" The SCF is completed quite well. But facing problem to get the band structure. The upirrep.def file is showing as below 5, 'FM.irrepup', 'unknown','formatted',0 6, 'FM.outputirup','unknown','formatted',0 9, './FM.vectordn', 'unknown','unformatted',9000 10,'./FM.vectorup', 'old','unformatted',9000 20,'FM.struct', 'old','formatted',0 Please give any suggestions to rectify the problem. Thanking you. P. V. Sreenivasa Reddy, NCKU, Taiwan. ___ 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] Reg: Band structure with SOC for spin polarised case
Hi, the following link will useful. https://www.mail-archive.com/search?q=Error+while+running+band+structure+SP%2BSO+case+in+parallel=wien%40zeus.theochem.tuwien.ac.at On Tue, Apr 16, 2019 at 10:14 AM Gavin Abo wrote: > Sorry, too busy at the moment to search in the mailing list archive > using the search box to find where it likely was previously posted at: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html > > Check w2web, the :log or .dayfile from the scf to get an idea of > commands needed: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html > > The DFT+SO should be similar to the DFT+SO+U, but you need to drop the > -orb. Refer for example to: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html > > On 4/15/2019 10:13 PM, Karthika Menon wrote: > > Dear forum, > > > > I am new to WIEN2k . Kindly let me know the procedure (sequence of > > commands) for obtaining the band structure with SOC for spin polarised > > case. > > > > Thanks > > Karthika Menon > > Research Scholar, > > Department of Physics, > > Indian Institute of Technology Hyderabad -502285 > ___ > 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.V.SREENIVASA REDDY* *Post Doctoral Research Fellow* *Department of Physics, * *Physics Building 2,* *NCKU, Tainan, Taiwan* ___ 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] Reg: Error in running of wannier90 with AFM+SOC+U
Dear Wien2k, I have successfully completed scf, band and dos calculations with AFM+SOC+U. The flow of commands to initiate the wannier90 calculations are > (init_w2w) options: -up -so > (x) kgen -fbz > (x) wannier90 -pp > (x) lapw1 -up -orb -p > (x) lapw1 -dn -orb -p > (x) lapwso -up -orb -p > (x) w2w -up -so -p > (x) w2w -dn -so -p > (x) wannier90 -up -so > (x) -f super w2waddsp All the steps went fine except (x) wannier90 -up -so, where got "Exiting... super.amn has not the right number of Wannier functions" error in case.wout file. Please let me know the flow of commands for AFM+SOC+U case. I am thinking the commands flow may be wrong. Thanking you. -- *P.V.SREENIVASA REDDY* *Post Doctoral Research Fellow* *Department of Physics, * *Physics Building 2,* *NCKU, Tainan, Taiwan* ___ 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] Reg: Will -qtl will work along with -so and -orb
Dear Gavin Sir, I got the point. Thank you very much. Thanking you. On Tue, Mar 19, 2019 at 9:55 AM Gavin Abo wrote: > I suggest the readings: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18243.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16889.html > > > On 3/18/2019 9:32 PM, Peram sreenivasa reddy wrote: > > Dear Wien2k, > > I am trying to get the DOS for a system which i included -so and -orb. > My scf calculation successfully completed with "runsp_lapw -so -orb -ec > 0.01 -p". > > I tried "x lapw2 -qtl -so -orb -up -p". It is ended with an error > "ERROR: -qtl and -orb switches are not compatible > Unmatched '. > " > After this i checked "x -h lapw2" as it is showing bellow. > x lapw2 [-c -up/-dn -p -so -orb -qtl -alm -almd -qdmft -fermi -efg -hf > -redklist -band -eece -vresp -in1orig -help_files -emin X -all X Y -scratch > dir ] > > It indicates lapw2 will allow -qtl, -so and -orb. Is it correct? > > Thank you very much in advance. > > Thanking you. > > > > > > > -- > *P.V.SREENIVASA REDDY* > *Post Doctoral Research Fellow* > *Department of Physics, * > *Physics Building 2,* > *NCKU, Tainan, Taiwan* > > ___ > 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.V.SREENIVASA REDDY* *Post Doctoral Research Fellow* *Department of Physics, * *Physics Building 2,* *NCKU, Tainan, Taiwan* ___ 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] Reg: Will -qtl will work along with -so and -orb
Dear Wien2k, I am trying to get the DOS for a system which i included -so and -orb. My scf calculation successfully completed with "runsp_lapw -so -orb -ec 0.01 -p". I tried "x lapw2 -qtl -so -orb -up -p". It is ended with an error "ERROR: -qtl and -orb switches are not compatible Unmatched '. " After this i checked "x -h lapw2" as it is showing bellow. x lapw2 [-c -up/-dn -p -so -orb -qtl -alm -almd -qdmft -fermi -efg -hf -redklist -band -eece -vresp -in1orig -help_files -emin X -all X Y -scratch dir ] It indicates lapw2 will allow -qtl, -so and -orb. Is it correct? Thank you very much in advance. Thanking you. -- *P.V.SREENIVASA REDDY* *Post Doctoral Research Fellow* *Department of Physics, * *Physics Building 2,* *NCKU, Tainan, Taiwan* ___ 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] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital
Dear Wien2K, I am working on magnetic metallic systems which are having Mn atoms, which are responsible for magnetic nature in these systems. As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons. Here i just want to know the number of electrons in majority and minority spin cases separately for Mn-3d orbitals. From the density of calculations i can find the states for the Mn-3d orbitals. But i want to calculate the number of electrons. Is there any file to get the information regarding the number of electrons in each spin case? Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures
Dear Wien2k and XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Calculation of McMillan-Hopfield parameter
Dear Blaha sir, Thank you very much for your replay. Here the problem comes in the calculation of <I^2>, square of the electron-phonon matrix averaged over the Fermi surface. Here my questions are: 1. To get alone <I^2> value do we need to use the rigid muffin-tin approximation(RMTA)? 2. Is there any package or code available which can be used the WIEN2k files as input files? Thanking you. On Wed, Jun 22, 2016 at 6:39 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > No, it is not "printed". > > But all the required quantities can be derived from a band structure > calculation and the rigid-muffin-tin approx. > > On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote: > >> Dear WIEN2k, >> >> Is it possible to calculate McMillan-Hopfield parameter directly with >> WIEN2k, which is used to calculate electron-phonon coupling of a >> particular superconducting material as given in PHYSICAL REVIEW B 74, >> 184519 (2006). >> >> I searched in the user guide. But there is no use. >> >> Thanking you .. >> >> >> >> >> -- >> /P.V.SREENIVASA REDDY/ >> /Research Scholar >> Department of Physics/ >> /Indian Institute of Technology/ >> /Hyderabad/ >> >> >> ___ >> 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/staff/tc_group_e.php > -- > ___ > 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.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Calculation of McMillan-Hopfield parameter
Dear WIEN2k, Is it possible to calculate McMillan-Hopfield parameter directly with WIEN2k, which is used to calculate electron-phonon coupling of a particular superconducting material as given in PHYSICAL REVIEW B 74, 184519 (2006). I searched in the user guide. But there is no use. Thanking you .. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics* *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Difference in the total energy with and without including spin-orbit coupling
> > Dear WIEN2k, > > I am working on six cubic metallic systems. I did total energy > calculations with including spin-orbit coupling and without including > spin-orbit coupling. The energy difference between these two type of > calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry, > 0.94934189 Ry and 1.07940931 Ry. > > 1. Is it correct to get this amount of energy difference? > > 2. Is it possible to get the given energy difference with and without > including spin-orbit coupling effect. > > 3. Please suggest any references where can get energy differece around 1 > Ry unit. > > > Thanking you. > -- > *P.V.SREENIVASA REDDY* > > *Research ScholarDepartment of Physics* > *Indian Institute of Technology Hyderabad* > ___ 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] Reg: Difference in the total energy with and without including spin-orbit coupling
Dear WIEN2k, I am working on six cubic metallic systems. I did total energy calculations with including spin-orbit coupling and without including spin-orbit coupling. The energy difference between these two type of calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry, 0.94934189 Ry and 1.07940931 Ry. 1. Is it correct to get this amount of energy difference? 2. Is it possible to get the given energy difference with and without including spin-orbit coupling effect. 3. Please suggest any references where can get energy differece around 1 Ry unit. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics* *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Errors in the installation of Critic2 program
Dear wien2k, I facing some problem while the installation of criti2 program. I downloaded the program form https://github.com/aoterodelaroza/critic2 At the time of installation i am facing error as given bellow. Any body have experience with these type of errors. ifort -DPACKAGE_NAME=\"critic2\" -DPACKAGE_TARNAME=\"critic2\" -DPACKAGE_VERSION=\"e7d44b3ee15876ac5dca5951c108a0689910200e\" -DPACKAGE_STRING=\"critic2\ e7d44b3ee15876ac5dca5951c108a0689910200e\" -DPACKAGE_BUGREPORT=\"albe...@fluor.quimica.uniovi.es, vic...@fluor.quimica.uniovi.es,an...@fluor.quimica.uniovi.es\" -DPACKAGE_URL=\"\" -DPACKAGE=\"critic2\" -DVERSION=\"e7d44b3ee15876ac5dca5951c108a0689910200e\" -I. -I../src/cubpack -DDATADIR='"/usr/local/share"' -g -FR -openmp -c -o arithmetic.o arithmetic.F90 arithmetic.F90(913): error #6460: This is not a field name that is defined in the encompassing structure. [GET] rval = vh%get(trim(word),rval) ^ arithmetic.F90(913): error #6158: The structure-name is invalid or is missing. [VH] rval = vh%get(trim(word),rval) -^ arithmetic.F90(1273): error #6460: This is not a field name that is defined in the encompassing structure. [PUT] call vh%put(trim(ikey),ival) ^ arithmetic.F90(1286): error #8321: An EXTERNAL procedure name must not appear as the right side expression in an assignment statement. [ISKEY] isvariable = vh%iskey(trim(ikey)) ^ arithmetic.F90(1320): error #8321: An EXTERNAL procedure name must not appear as the right side expression in an assignment statement. [KEYS] nkeys = vh%keys() ---^ arithmetic.F90(1323): error #8321: An EXTERNAL procedure name must not appear as the right side expression in an assignment statement. [GETKEY] key = vh%getkey(i) ^ arithmetic.F90(1324): error #8321: An EXTERNAL procedure name must not appear as the right side expression in an assignment statement. [TYPE] typ = vh%type(key) ^ arithmetic.F90(1328): error #6284: There is no matching specific function for this generic function reference. [STRING] val = string(vh%get(key,idum)) ^ arithmetic.F90(1328): error #6054: A CHARACTER data type is required in this context. [STRING] val = string(vh%get(key,idum)) ^ arithmetic.F90(1331): error #6284: There is no matching specific function for this generic function reference. [STRING] val = string(vh%get(key,rdum),'G') ^ arithmetic.F90(1331): error #6054: A CHARACTER data type is required in this context. [STRING] val = string(vh%get(key,rdum),'G') ^ arithmetic.F90(1334): error #6284: There is no matching specific function for this generic function reference. [STRING] val = string(vh%get(key,ddum),'G') ^ arithmetic.F90(1334): error #6054: A CHARACTER data type is required in this context. [STRING] val = string(vh%get(key,ddum),'G') ^ arithmetic.F90(1337): error #6284: There is no matching specific function for this generic function reference. [STRING] val = string(vh%get(key,sdum)) ^ arithmetic.F90(1337): error #6054: A CHARACTER data type is required in this context. [STRING] val = string(vh%get(key,sdum)) ^ compilation aborted for arithmetic.F90 (code 1) make[2]: *** [arithmetic.o] Error 1 make[2]: Leaving directory `/home/kanchana/soft/critic2-master/src' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/home/kanchana/soft/critic2-master/src' make: *** [all-recursive] Error 1 Please help me. Thanking you ... -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Critic program
Dear Victor, Thank you very much for your replay. I will try the new version as suggested by you. And get beck to you with the results. Thanking you ... On Wed, Feb 24, 2016 at 9:09 PM, Víctor Luaña < vic...@fluor.quimica.uniovi.es> wrote: > On Wed, Feb 24, 2016 at 09:28:52AM +0530, Peram sreenivasa reddy wrote: > > Dear Wien2k, > > > > I am working on a magnetic compound of X2YZ type. I am trying to find the > > charge flow between the elements. From the previous mailing list i found > > that *X aim *can be useful to find the Bader charge from case.outputaim > > file. To get more information about the Bader analyses i am trying to run > > the critic programme. > > > > I ran the test example of *fe-alpha *which is having magnetic case > > calculations but i am not able to plot the contours.In that test i have > > different folders like *fe-alpha-auto,* *fe-alpha-del2plot, > > fe-alpha-fluxprint, fe-alpha-integrals-bis, fe-alpha-basinplot, > > fe-alpha-densiplot, fe-alpha-integrals, fe-alpha-line.* > > > > Here i am confusing which file i need to take to plot the charge flow. > > > > Please help me ... > > The critic code is substituted by an improved and more flexible version: > critic2. You can find the version in continuous development in > > <https://github.com/aoterodelaroza?tab=repositories> > > critic2 lets the user combine several types of data sources in more > complex arithmetic entities. Please, take a look. > > Best regards, > Víctor Luaña > ___ > 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.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Error while running band structure SP+SO case in parallel
Dear Wien2k,
I am getting error while calculating band structure in spin orbit case for
a magnetic material.
Here are the commands.
For scf calculations i gave the following command
*runsp_lapw -so -ec 0.01 -p*
It completed successfully.
After that i created case.klist_band and i gave Ef value in case.insp file.
Then i try to gave the following commands.
*x lapw1 -band -up -p*
*x lapw1 -band -dn -p*
*x lapwso -band -up -p*
*x lapwso -band -dn -p*
*x irrep -so -up -p*
*x irrep -so -dn -p*
*x spaghetti -so -up -p*
*x spaghetti -so -dn -p*
First i want to know that the series of commands are correct or not for a
magnetic system with including SO case.
when i give *x lapwso -band -up -p* it is giving error as shown bellow.
running LAPWSO in parallel mode
[1] 7096
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based//Theo_parameter/GGA/so/GGA/GGA.energyup_1
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2B68A4A2976D Unknown Unknown Unknown
lapwso 00404A99 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
[1] 7102
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based//Theo_parameter/GGA/so/GGA/GGA.energyup_2
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2AE507DD176D Unknown Unknown Unknown
lapwso 00404A99 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
[1] 7108
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based/MnAlGe/Theo_parameter/GGA/so/GGA/GGA.energyup_3
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2B4D9752376D Unknown Unknown Unknown
lapwso 00404A99 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
[1] 7114
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based//Theo_parameter/GGA/so/GGA/GGA.energyup_4
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2AAD6667976D Unknown Unknown Unknown
lapwso 00404A99 Unknown
[Wien] Reg: How to comment on the more interstitial DOS value at the fermi level
Dear Wien2k, I am working on the Heusler compound. My compound is like X2YZ type. In the density of states (DOS) calculations i got the values as bellow at the fermi level. for total compound (X2YZ) 30.95 (states/Ry) For X 16.49 (States/Ry) For Y 4.46 (States/Ry) For Z0.38 (States/Ry) for interstitial 9.62 (States/Ry) Here my question is that the DOS value from the interstitial region is more (it is more than Y and Z atoms contribution). How can i comment on this value?. Please give suggestions.. Thank you very much in advance. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: AFM structure in 111, 110 and 100
Dear Wien2k. I am working on the Heusler (X2YZ) compounds. I want to generate different AFM structure (111, 110 and 100) files such that the direction of the Y atom layers should be in along x, along Y and along Z directions. Is it possible? Please give suggestions. Thank you in advance. ___ 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] Reg: AFM calculations
Dear Wien2K, I am trying to do AFM calculations. I followed the user guide to set the AFM calculations. I got some error. Here i am giving the step by step information. 1. first i run init_lapw up to lstart in magnetic case. After that i copied my case.struct to case.struct_supergroup. 2. I again run init_lapw in the same magnetic case like bellow. - do you want to perform an antiferromagnetic calculation ? (N/y) y I hope you haveflipped the spin of the AF-atom made zero spin for non-magnetic atoms in case.inst - do you want to continue or edit case.inst ? (c/e) c afminput(12:03:08) case.struct_supergroup present The super and subgroups are KLASSENGLEICH You must specify a translation vector which transforms the spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)! 0.5 0.5 0.5 0.0u 0.0s 3:03.38 0.0% 0+0k 2064+96io 6pf+0w You can now use runafm_lapw for scf BUT PLEASE NOTE: AFMINPUT and CLMCOPY are NOT WELL TESTED You must test your results with an unconstraint runsp_lapw afterwards and recheck the rules generated by afminput init_lapw finished ok 3. After this i run runafm_lapw -ec 0.01. But i got the bellow error. xx@x:~/x/y//xxx$ runafm_lapw hup: Command not found. struct_afm_check END LAPW0 END LAPW1 END vec2old_lapw: Command not found. LAPW2 END forrtl: No such file or directory forrtl: severe (29): file not found, unit 17, file /home//x/y//xxx/fort.17 Image PCRoutineLine Source clmcopy004990BD Unknown Unknown Unknown clmcopy00497BC5 Unknown Unknown Unknown clmcopy004496B0 Unknown Unknown Unknown clmcopy004111AA Unknown Unknown Unknown clmcopy004109A0 Unknown Unknown Unknown clmcopy00429F73 Unknown Unknown Unknown clmcopy00404E5B MAIN__114 clmcopy.f clmcopy004035EC Unknown Unknown Unknown libc.so.6 2ABB294A976D Unknown Unknown Unknown clmcopy004034E9 Unknown Unknown Unknown stop error May i know how to resolve it.. Thank you very much in advance -- *SREENIVASA REDDY* *Research Scholar* *Indian Institute of Technology* *Hyderabad* ___ 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] Reg: Where to find spin moment for each orbital?
Dear WIEN2k, I am working on a magnetic compound. I got the total magnetic moment and each atom contribution to that magnetic moment. Now i want to calculate the orbital contributed magnetic moment as reported in table.1 of the following reference. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.63.064409 I checked the case.scf file. But i did not find it. Please let me know where it will write the each individual orbital moment values. Thank you very much in advance. Thanking you. ___ 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] Reg: Where to find spin moment for each orbital?
Dear Prof. Peter Blaha Sir, Thank you very much for your replay. These are the QTL lines corresponding to three atoms in my scf file. :QTL001: 1.0641 2.9326 0.6710 0.0040 0. 0. 0. 0.3444 0.3267 0. 0. 0. Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :QTL002: 1.1366 3.0525 0.4388 0.0051 0. 0. 0. 0.2116 0.2272 0. 0. 0. Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :QTL003: 0.3786 3.4527 0.0474 0.0045 0. 0. 0. 0.0318 0.0156 0. 0. 0. Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low From these lines how can i know which value is corresponding to which orbital? In each :QTL i have 12 values. I am thinking that there are like below :QTL001: S E-S P E-P D E-D eg E-eg t2g E-t2g F E-F here S= s orbital E-S= Energy of s orbital like that for remaining orbitals. Is it correct? Can take the these direct values for eg and t2g orbitals? Please suggest me? Thanking you. On 4/7/14, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: The SPIN moment of an atom is calculated as difference of spin-up - spin-dn charges. While the total SPIN moment is printed :MMIxxx, the contribution from different orbitals are not. You get them as the differences of the :QTLxxx lines. PS: Don't mix this up with orbital moments, which come due to spin-orbit interaction On 04/07/2014 04:19 PM, Peram sreenivasa reddy wrote: Dear WIEN2k, I am working on a magnetic compound. I got the total magnetic moment and each atom contribution to that magnetic moment. Now i want to calculate the orbital contributed magnetic moment as reported in table.1 of the following reference. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.63.064409 I checked the case.scf file. But i did not find it. Please let me know where it will write the each individual orbital moment values. Thank you very much in advance. Thanking you. ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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
[Wien] Reg: How to find the Stoner parameter in stoner criteria?
Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. ___ 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] Reg: How to find the Stoner parameter in stoner criteria?
Dear Telem Unsal, I know that Density of states for non magnetic case. But i want to know how to calculate I (Stoner parameter value). Thanking you. On Tue, Apr 1, 2014 at 8:39 PM, Telem Unsal telemun...@gmail.com wrote: i think that you have to first calculate nonspin polarized DOS of the metal atom in the structure. Then you know the DOS value and you can use it for further calculation. 1 Nisan 2014 Salı tarihinde, Peram sreenivasa reddy peramsreeni...@gmail.com yazdı: Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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] Reg: How to find the Stoner parameter in stoner criteria?
Dear Gavin Abo Sir, Thank you very much for your replay. I will go through it and get back to you. Thank you. On Wed, Apr 2, 2014 at 5:17 AM, Gavin Abo gs...@crimson.ua.edu wrote: Maybe, you will find the following references helpful. As far as I know, Wien2k still does not output the Stoner parameter [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg04711.html]. There are at least two different methods to calculate the Stoner parameter [http://theory.mse.cornell.edu/Magnetism.pdf (slide 9)]. 1) For the first method, the Stoner parameter is estimated from the equation I = delta_ex/m where delta_ex is the exchange splitting and m is the total magnetic moment per atom [Dissertation titled Theory of Adsorption, Diffusion and Spinpolarization of Mn on Si(001) and Si(111) Substrates at http://www.diss.fu-berlin.de/diss/servlets/MCRFileNodeServlet/FUDISS_ derivate_2402/ (Chapter 3, page 43)]. 2) For the second method, fixed spin moment (FSM) calculations are performed [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg04699.html]. The obtained E versus m data is fitted to a polynomial equation to extract I [http://dx.doi.org/10.1103/PhysRevB.74.014416 (page 3), http://www.wien2k.at/reg_user/mailing_list/wien-digest. archive/summary_2002_II (search keyword stoner for the post by Mazin)]. On 4/1/2014 8:39 AM, Peram sreenivasa reddy wrote: Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. ___ 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] Reg: Fixed spin moment calculations
Dear Peter Blaha Sir, Thank you very much for your replay. For my system there is no experimental or theoretical proof as it is a magnet. But in my calculations i got minimum energy in magnetic case with magnetic moment 1.95 bohr magneton. I want to confirm that this magnetic moment is correct or not. For that i am using the fsm calculations. I followed the step 2 procedure and i got the results like as bellow. Magnetic moment (bohr magneton) Energy (Ry) 0.0-16590.18461593 0.5-16590.18612148 1.0-16590.18900235 1.5-16590.19082779 1.9-16590.19142097 1.95-16590.19142434 2.0-16590.19141282 2.05-16590.19138454 2.10-16590.19133936 2.5-16590.19027153 3.0-16590.18587074 3.5-16590.17627193 4.0-16590.16408747 this shows with 1.95 magnetic moment i got minimum energy -16590.19142434 Ry. In my normal scf calculations with runsp_lapw -ec 0.01 command i got minimum energy -16590.19143942 Ry. Is this correct? Please give me suggestions. Is there any another procedure?. If it is please suggest me. If i have to add a total energy in M=0. How to add it?. Thank you very much. On Mon, Mar 31, 2014 at 11:20 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Step 2) is the correct thing, but at least you should also add a total energy for M=0. And if the normal runsp calculation gives you the lowest total energy compared to all your fsm calculations, this is the proper solution. However: do you know WHY you want to make a fsm calculation ? The FSM method is used in 2 cases: a) The total energy of more than ONE magnetic/non-magnetic calculations is almost identical. You may see this in a normal scf calculation that it converges very slowly (or not at all) or the calculations of runsp_c and runsp (zero and finite moments) give almost the same energy. b) You obtained some solution with runsp, but you want to search for another (eg. a high-spin or low-spin) solution. In this case you have to estimate what would be the total moment of such an solution and search the corresponding M-range. On 03/29/2014 01:17 PM, Peram sreenivasa reddy wrote: Dear WIEN2k, I am working on magnetic compound. For my system i got total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin moment calculations. My quires are 1). To do fixed spin moment calculations, first i have to initiate the calculations in spin polarized case after that i have to give the run command like runfsm_lapw -m 1.95 -ec 0.01. Is it correct way or give any suggestions? 2). To check weather this magnetic moment is correct or not i have to take different magnetic moment values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0. For all the values i have to run scf and check the total energy for each fsm value. After this i have to plot total energy verses magnetic moment values. In this plot where i get the minimum energy for a particular fsm value, that magnetic moment value i should have to consider. Is this correct procedure? Please suggest me further. Thank you very much in advance. ___ 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.atWWW: http://info.tuwien.ac.at/ theochem/ -- ___ 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
[Wien] Reg: Fixed spin moment calculations
Dear WIEN2k, I am working on magnetic compound. For my system i got total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin moment calculations. My quires are 1). To do fixed spin moment calculations, first i have to initiate the calculations in spin polarized case after that i have to give the run command like runfsm_lapw -m 1.95 -ec 0.01. Is it correct way or give any suggestions? 2). To check weather this magnetic moment is correct or not i have to take different magnetic moment values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0. For all the values i have to run scf and check the total energy for each fsm value. After this i have to plot total energy verses magnetic moment values. In this plot where i get the minimum energy for a particular fsm value, that magnetic moment value i should have to consider. Is this correct procedure? Please suggest me further. Thank you very much in advance. ___ 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] Reg: Fixed spin moment calculations
Dear Sir, Thank you very much for your replay. On Sat, Mar 29, 2014 at 5:55 PM, t...@theochem.tuwien.ac.at wrote: Yes, this is the correct procedure. On Sat, 29 Mar 2014, Peram sreenivasa reddy wrote: Dear WIEN2k, I am working on magnetic compound. For my system i got total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin moment calculations. My quires are 1). To do fixed spin moment calculations, first i have to initiate the calculations in spin polarized case after that i have to give the run command like runfsm_lapw -m 1.95 -ec 0.01. Is it correct way or give any suggestions? 2). To check weather this magnetic moment is correct or not i have to take different magnetic moment values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0. For all the values i have to run scf and check the total energy for each fsm value. After this i have to plot total energy verses magnetic moment values. In this plot where i get the minimum energy for a particular fsm value, that magnetic moment value i should have to consider. Is this correct procedure? Please suggest me further. Thank you very much in advance. ___ 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] How to do fixed magnetic moment calculations?
Dear Prof. Peter Blaha, Thank you very much for your replay and suggestion. Your doubt is correct. I got the exact similar ones. I will change the case.insp file and i will get back to you once i got the result. Thanking you. On Fri, Mar 7, 2014 at 9:28 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: I very much doubt that you got the same bands, probably you got very similar ones. Anyway, runfsm uses 2 different fermi-energies for up and dn and you should plug in these two fermi energies into case.insp if you want to see the enhanced splitting. On 03/07/2014 08:19 AM, Peram sreenivasa reddy wrote: Dear Prof. Peter Blaha, I initiated the calculations in magnetic case. After initiating the calculations i gave run command as runfsm_lapw -m 1.95 -ec 0.01. In my case.scf file i got the magnetic moment value as 1.95 bohr magneton as i was gaven in the run command. After this step i continued for band like as follows x lapw1 -band -up x lapw1 -band -dn x irrep -up x irrep -dn x spaghetti -up x spaghetti -dn I got the same band results as previous one with run command runsp_lapw -ec 0.01. How can i proceed further? Thank you in advance . On Thu, Mar 6, 2014 at 10:11 AM, Peram sreenivasa reddy peramsreeni...@gmail.com mailto:peramsreeni...@gmail.com wrote: Dear Peter Blaha, Thank you very much for your replay. I will get back to you with my results after using this command. Thanking you .. On Wed, Mar 5, 2014 at 11:59 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: runfsm -m XX Am 05.03.2014 06:56, schrieb Peram sreenivasa reddy: Dear Users, I want to fix the magnetic moment to my system. How to do these fixed magnetic moment calculations?. Thank you very much in advance. _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/index.html -- --__--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at --__--- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 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 -- 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.atWWW: http://info.tuwien.ac.at/ theochem/ -- ___ 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] How to do fixed magnetic moment calculations?
Dear Peter Blaha, Thank you very much for your replay. I will get back to you with my results after using this command. Thanking you .. On Wed, Mar 5, 2014 at 11:59 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: runfsm -m XX Am 05.03.2014 06:56, schrieb Peram sreenivasa reddy: Dear Users, I want to fix the magnetic moment to my system. How to do these fixed magnetic moment calculations?. Thank you very much in advance. ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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
[Wien] Reg: Error while running x lapwso -band -dn
Dear Wien2k, I want to run spin orbit calculations in magnetic case to my system (XY2Z2-type, tetragonal). scf completed successfully. But when i tried to run band i got error. My commands are.. x lapw1 -band -up x lapw1 -band -dn x lapwso -band -up x lapwso -band -dn when i entered x lapwso -band -dn , I got error like below.. ERROR IN OPENING UNIT: 9 FILENAME: ./4k.vector STATUS: old FORM:unformatted OPEN FAILED 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w After this i run x irrep -so -up x irrep -so -dn x spaghetti -so -up x spaghetti -so -dn remaining commands are running without any error. Finally i got the same band structures for both up and down. For another compounds also ( which are same XY2Z2-type, tetragonal) I am getting the same type of error at the same command.*. *Please give me suggestions.. Thanking you in advance.. ___ 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] Reg: problem with SOC in magnetic case
Dear Wien2k, I am trying to run SO in magnetic case. In non-magnetic case SO completed with out any error. In magnetic case i got error like below when i run runsp_lapw -so. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error After this i checked all error files which are dndstart.error, dnlapw1.error, dstart.error, lapw0.error, lapwso.error, updstart.error, uplapw1.error. But in uplapw2.error file only I found like below. In remaining error files nothing was wrtten. Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files After this i checked all scf files which are GGA-mag-so.scf GGA-mag-so.scf0GGA-mag-so.scf1dn GGA-mag-so.scf1up GGA-mag-so.scf2up GGA-mag-so.scfso In GGA-mag-so.scf file nothing was written. In GGA-mag-so.scf0 file no warning came. In GGA-mag-so.scf1dn file, i found the warning like below :WAR :34 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :29 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :28 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :29 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :29 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :28 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :29 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :29 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 In GGA-mag-so.scf1up file also i found same warning as below :WAR :34 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :29 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :31 EIGENVALUES BELOW THE ENERGY -9.0 :WAR :30 EIGENVALUES BELOW THE ENERGY -9.0 In GGA-mag-so.scf2up file, i found the warning as like below :WARN : QTL-B value eq. 30.30 in Band of energy -3.51398 ATOM=3 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) In GGA-mag-so.scfso file no warning i found. I am giving my case.in1 file and case.inso file case.in1 file is shown below WFFIL EF=.3000 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso file is shown below WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 2 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 1 3 number of atoms without SO, atomnumbers These are the details which i have. How much value of E and L can i take to resolve the problem. I tried with different values. But i didn't get. I am thinking that the people who are doing spin orbit calculations may know the problem. Please suggest me how to resolve the problem. Thanking you in advance. ___ 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] Reg: Structure
Dear users, Is it possible to generate crystal structure with Wien2k which one have both centro symmetric (CS) type and Noncentro symmetric (NCS) type?. In both cases the positions of one atom are coinciding the positions of other atom. Is it possible to generate crystal structure and initialize calculations. ___ 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] Problem in SO calculation
Dear users, I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error Thank you in advance... ___ 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] Problem in SO calculation
Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/**faq/qtlb.htmlhttp://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *P.V.SREENIVASA REDDY* *Research Scholar * *Indian Institute of Technology* *Hyderabad* ___ 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] Problem in SO calculation
Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.inwrote: Please attach your case.in1(c) and case.inso files ** ** Suddhasattwa ** ** *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram sreenivasa reddy *Sent:* Tuesday, May 28, 2013 5:33 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Problem in SO calculation ** ** Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ** ** ___ 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 ___ 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] Problem in SO calculation
Dear Laurence, I already copy pasted my case.inso file. Here i am again giving my case.inso file. case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 6:20 PM, Laurence Marks l-ma...@northwestern.eduwrote: N! Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at all and do not use -in1ef. I suggest leaving the linearization energies alone unless you are really experienced. Your problem is almost certainly in the format of your case.inso or similar. You should probably attached your struct file and someone else can help you. N.B., -ec 0.01 is not really useful in most cases, I suggest just using -ec 0.0001 -cc 0.0001. On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy peramsreeni...@gmail.com wrote: Dear Ghosh, I changed the value 0.3 to 0.8 and give a command as 'runsp_lapw -so -ec 0.01 –in1ef '. But it showing below same error. hup: Command not found. ERROR: option –in1ef does not exist! LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:46 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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
