Re: [Wien] Error in IRelast

/ld: cannot find llapack: No such file or directory collect2: error: ld returned 1 exit status make: *** [Makefile:227: ../C_setupc1112] Error 1 Point to mention is that in my system, lapack folder is in Computer/usr/lib/×86_64-linux-gnu On Sat, 3 Sept 2022, 6:03 pm Peeyush Kumar Kamlesh

[Wien] Error in IRelast

Dear Users, I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a material of space-group 225, i am facing following error: setup information for (c11+2c12) elastic constant calculation: C_setupc1112: command not found chmod: cannot access 'CUBIC.job': no such file or directory

[Wien] L2main - QTL-B Error

Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not

[Wien] spaghetti.def failed

Dear Sir, I am using WIEN2k_19.1. I want to plot band structure. When I run x spaghetti -p, I get following details: SPAGH: Read band energy from case.output1 number of k-points read in case.vector=4410 SPAGH END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image

Re: [Wien] Error in x tetra

Thank you so much sir. It is working now. On Tue, Sep 7, 2021 at 3:48 PM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Dear Sir, > Greetings of the day! > I am running a case of 13 different atomic positions and calculating DoS. > I run > *total 1 tot,s,p,d,

[Wien] Error in x tetra

Peeyush Kumar Kamlesh ___ 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] Error in LAPW2

or directory However force and charge have already been converged. Energy is not yet. Please tell me the solution. Regards Peeyush Kumar Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Lattice thermal conductivity

Thank you Prof. Gavin. On Sun, Aug 23, 2020 at 10:33 PM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Hello everyone! > Greetings of the day! > Please suggest any package by which I can calculate lattice thermal > conductivity using WIEN2k

[Wien] Lattice thermal conductivity

Hello everyone! Greetings of the day! Please suggest any package by which I can calculate lattice thermal conductivity using WIEN2k. best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Error in Parallel LAPW1 during mBJ calculations

Thank you so much Sir, It is working now. On Mon, Aug 17, 2020 at 10:13 PM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > I am using WIEN2k_19.1. I have successfully completed scf calculations > using WC-GGA potential functional. Bu

[Wien] Error in Parallel LAPW1 during mBJ calculations

Dear Users, Greetings! I am using WIEN2k_19.1. I have successfully completed scf calculations using WC-GGA potential functional. But when I Use to do the same by employing mBJ, then I get following error in lapw1 of the 3rd scf cycle: - ** LAPW1 STOPPED at Mon Aug

Re: [Wien] Space group change during running x sgroup

Thank you so much Prof.Gavin. It is really very helpful. Thank you again! On Sat, Jul 25, 2020 at 6:25 AM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > One more question. How can I know the space group of the supercell? I > searched but was unable to find

Re: [Wien] Space group change during running x sgroup

Sir, One more question. How can I know the space group of the supercell? I searched but was unable to find it. Thank you! On Sat, Jul 25, 2020 at 6:20 AM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Thank you So much Prof. Blaha. It is working now. > > > >

Re: [Wien] Space group change during running x sgroup

Thank you So much Prof. Blaha. It is working now. On Fri, Jul 24, 2020 at 3:39 PM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > Output of x nn is: > - > > specify nn-bondlength factor: (usually=2) [and opti

Re: [Wien] Space group change during running x sgroup

when running init_lapw. Note that case.struct_sgroup file can’t be used with phonopy."* *I am confused, how should I proceed further?* Thank you! On Fri, Jul 24, 2020 at 11:56 AM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Dear Blaha Sir, > 1. First I prepa

Re: [Wien] Space group change during running x sgroup

LEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file Please suggest What should I do? I shall be grateful to you! Thanks and Regards On Fri, Jul 24, 2020 at 1:53 AM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Before that when I run the co

Re: [Wien] Space group change during running x sgroup

at 1:33 AM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Dear Wien2k users, > Greetings! > I am working on XYZ half-Heusler compounds with space group no.-216. When > I do initialization of a struct file of a supercell. then output of x > sgroup shows some

[Wien] Space group change during running x sgroup

Dear Wien2k users, Greetings! I am working on XYZ half-Heusler compounds with space group no.-216. When I do initialization of a struct file of a supercell. then output of x sgroup shows some warning: warning: !!! Number of inequivalent atoms has changed. !!! Old value= 34 New value= 40 warning:

Re: [Wien] How to start ferromagnetic calculation

Thank you so much sir. On Tue, Jul 14, 2020 at 5:48 PM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Hello Xavier Rocquefelte > <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Xavier+Rocquefelte%22> > Sir, > > I am ge

Re: [Wien] How to start ferromagnetic calculation

.0 :MMI002: MAGNETIC MOMENT IN SPHERE 2=0.2 :MMI003: MAGNETIC MOMENT IN SPHERE 3=0.1 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.5 Since I am getting non-zero moments. So, should I consider it as ferromagnetic material? On Mon, Jul 13, 2020 at 1:22 PM Peeyush

[Wien] How to start ferromagnetic calculation

Hello wien2k users, I am working on half-Heusler compounds. I have a few questions: 1. Which command should I use to know that my material is para, dia or ferromagnetic material? 2. Can I run ferromagnetic properties using the AFM program? Thanks and Regards

Re: [Wien] Problem in x-optic

Thank you so much sir. Now it is working fine. Best Regards On Sun, Feb 16, 2020 at 12:33 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Sir, > Last time when I was calculation optical properties using hf potential > then i got some error. Then Peter Blah

Re: [Wien] Problem in x-optic

Dear Sir, Last time when I was calculation optical properties using hf potential then i got some error. Then Peter Blaha sir suggested to remove that /. And problem was solved by doing this. Thats why this / is not here. Best Regards On Sat, Feb 15, 2020 at 11:52 PM Peeyush kumar kamlesh

Re: [Wien] Problem in x-optic

Dear Gavin Sir, opticpara_lapw file is as follows: #!/bin/tcsh -f # # Run optic in parallel mode # # $Author: M.Lee $ # touch .lock_ foreach i (.lock_*) rm $i end onintr exit set name = $0 set bin = $name:h #default directory for WIEN-executables if !(-d $bin) set bin = . set

Re: [Wien] Problem in x-optic

steps. DOS and bandstructure gave satisfactory results. So what can be the solution? Best regards On Sat, Feb 15, 2020 at 10:07 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Thank you Gavin Sir and Laurence Marks > <https://www.mail-archive.co

Re: [Wien] Problem in x-optic

Thank you Gavin Sir and Laurence Marks <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Laurence+Marks%22> sir, I will try to do it as per your instructions. Then I will tell you. On Sat, Feb 15, 2020 at 7:34 AM Peeyush kumar kamlesh < peeyush.physik@

Re: [Wien] Problem in x-optic

or all calculations. I am using Wien2k_19.1. Do I need to update it or any here is any other error? On Fri, Feb 14, 2020 at 11:14 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > Greetings! > Problem still exists. Error is appearing during running JOINT. D

Re: [Wien] Problem in x-optic

,'case.corewfdn', 'UNKNOWN','formatted',0 40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0 Kindly help me in solving this issue. Best regards! On Fri, Feb 14, 2020 at 5:41 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Blaha Sir, > When I run JOINT it is showing fol

Re: [Wien] Problem in x-optic

Dear Blaha Sir, When I run JOINT it is showing following error: 'JOINT' - can't open unit: 3 'JOINT' - filename: ./KScC.symmat 'JOINT' - status: OLD form: FORMATTED Best Regards On Fri, Feb 14, 2020 at 12:07 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com>

Re: [Wien] Problem in x-optic

Dear Sir, Thank you so much for you kind reply. I did not try joint. If it looks OK then i can try for joint and kram. On Thu, Feb 13, 2020 at 11:42 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Blaha Sir and Gavin Sir, > I am using WIEN2k_19.1. I read

Re: [Wien] Problem in x-optic

Dear Blaha Sir and Gavin Sir, I am using WIEN2k_19.1. I read the previous problems. But I am unable to find out the solution of my problem. Kindly look into it On Thu, Feb 13, 2020 at 1:16 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > When I run the follo

[Wien] Problem in x-optic

Sir, When I run the following command, I get error in its execution. Error is as follows: Commandline: *x optic -p * Program input is: *""* running OPTIC in parallel mode [1] 5101 [2] 5108 [3] 5132 [4] 5137 OPTIC END OPTIC END OPTIC END OPTIC END [4] + Done ( cd $PWD; $t

Re: [Wien] Band gap calculation

Now I ab running the calculations with a more dense k-mash. Let the results come out. I will inform you whether the problem is solved or not. Thank you so much Sir! Regards Peeyush Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Band gap calculation

Hello Gavin Sir and Blaha Sir, Thank you so much for the valuable information. Yes, I used full convergence tests package for kpt convergence. And i did not use run_kgenhf_lapw for scf calculations in this package. Also there is no feature to run hf calculations. For bandstructure I a using k-mash

Re: [Wien] Band gap calculation

Dear Gavin Sir, Thank you for your response. I did k-point convergence test by a test package "test_conv-5.0.tar.gz". I dont know whether it is gives completely satisfactory results or not. If you have any other package for kpt convergence kindly let me know, so that i can do the right

[Wien] Band gap calculation

Dear WIEN2k users! Is it ok, if we get different values of band gap from scf2 file and spaghetti calculations? Thank you! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Error in Bandstructure with hf

Sir, I want to confirm one thing that is it possible that if we use same crystal structure for different potential functionals in Wien2k, then we can get change in the nature of band gap (Direct B.G. change into Indirect B.G.). Thanks On Tue, Dec 17, 2019 at 2:19 AM Peeyush kumar kamlesh

Re: [Wien] Error in Bandstructure with hf

Thank you so much sir. On Mon, 16 Dec 2019, 11:37 pm Peeyush kumar kamlesh, < peeyush.physik@gmail.com> wrote: > Hi F. Tran sir, > Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV > (direct) from spaghetti. > I did not get any error message. Still

Re: [Wien] Error in Bandstructure with hf

gap. Regards Peeyush Kamlesh On Mon, 16 Dec 2019, 9:06 pm Peeyush kumar kamlesh, < peeyush.physik@gmail.com> wrote: > Dear Wien2k users, > When I run Scf calculations by using pbe potential i got direct bandgap, > while when i run the same using hybrid functional then I go

[Wien] Error in Bandstructure with hf

Dear Wien2k users, When I run Scf calculations by using pbe potential i got direct bandgap, while when i run the same using hybrid functional then I got indirect band gap. Also value of band gap in scf2hf file and bandgap obtained by bandstructure are not same. The command which i used are as

Re: [Wien] lapw2 crashed error

Dear Gavin sir, Thank you so much for your reply. And I am sorry for late reply. But it was showing only "*sed: Command not found".* I dont use sudo to run WIEN2k. I use my user account only. When I checked sed, It shows below information: peeyush@Peeyush-PC:~$ which sed /bin/sed It means it is

Re: [Wien] lapw2 crashed error

Thank you all ! The problem is solved by running the same command with using additional flag "-NI". Dear Gavin Sir, 'sed' is already installed, still it showed *"sed: Command not found".* On Tue, Nov 26, 2019 at 5:53 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com

Re: [Wien] lapw2 crashed error

Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Hello Wien2k user, > Greetings! > I am running scf cycle with hf potential. When I run the command "run_lapw > -hf -p", then after successful completion of 7 cycles, I found error in > cycle 8. In termin

[Wien] lapw2 crashed error

s and Regards Peeyush Kumar Kamlesh ___ 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 Bandstructure plot

No, With GGA it is OK. It may be the problem that k-mesh is not dense enough. Thanks a lot sir for you kind guidance. Regards Peeyush On Mon, Nov 25, 2019 at 12:55 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > I am Sorry, I used "-hf" there. But I forg

Re: [Wien] Problem in Bandstructure plot

I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put correct :FER value in case.insp On Sat, Nov 23, 2019 at 10:41 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Tran, Fabien, > My system is semiconducting system having ban

Re: [Wien] Problem in Bandstructure plot

Dear Tran, Fabien, My system is semiconducting system having band gap 2 eV. Thanks and regards Peeyush Kumar Kamlesh On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot bandstru

Re: [Wien] Problem in Bandstructure plot

? Thanks and regards Peeyush Kumar Kamlesh On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = > 0) just above the valance band. But

[Wien] Problem in Bandstructure plot

Kumar Kamlesh ___ 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] BoltzTrap2 with hf potential

Sir, I am using latest version of WIEN2k. I want to know that how can we run boltztrap2 by using hf potential? Regards Peeyush Kumar Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] How to calculate Optical properties with hf potential

Sir, Greetings! https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18935.html In the above link you have mentioned that to calculate optical properties using hf we run with optic, joint, and kram by using "-hf" with optic and joint. I want to ask that is there any need to run "x

[Wien] Fwd: Error in Parallel HF

LAPW2 END SUMPARA END CORE END error in read_cnk: wrong case.vectorhf_old error in read_cnk: wrong case.vectorhf_old error in read_cnk: wrong case.vectorhf_old error in read_cnk: wrong case.vectorhf_old > stop error peeyush@Peeyush-PC:~/WIEN2k/case$ Regards Peeyush Kumar Kaml

[Wien] Fwd: Error in Parallel HF

Yes Sir, I did all these three steps quite well. Regards Peeyush Kumar Kamlesh ___ 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

[Wien] Error in Parallel HF

_old error in read_cnk: wrong case.vectorhf_old error in read_cnk: wrong case.vectorhf_old > stop error Kindly guide me. Regards Peeyush Kumar Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinf

[Wien] Error in Parallel HF

Sir, I calculated bandstructure bu using less number of k point with hf potentials. to calculate other properties I created a new k-mesh by the procedure given in user guide (page No-55), Then run the following command and get error in "hf error" file: *Error in Parallel HF* run_lapw -hf

[Wien] case.inop file

Sir, In optical properties calculation I used k mesh of (21x21x21=9261). But when I edit case.inop file it shows 9 k point by default. Should I change it to 9261 or it is ok with the default points? Regards ___ Wien mailing list

Re: [Wien] Problem in optical properties

', 'FORMATTED', 0 So how can I correct it? Regards Peeyush Kumar Kamlesh On Mon, Sep 23, 2019 at 9:42 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > Greetings! > I am trying to calculate optical properties of a semiconducting material > with hf potentials.

[Wien] Problem in optical properties

.9u 0.1s 0:05.51 329.2% 0+0k 0+5912io 0pf+0w __ Kindly suggest me how can I resolve this issue. Thank You! Regards Peeyush Kumar Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus

[Wien] Querry about warning appearing in dayfile and editing of .machine file

k=76* *Summary of lapw2para: localhost user=2.3wallclock=2.7* What is meaning of "user" and "wallclock" here, as it also changes in each summary? Best Regards Peeyush Kumar Kamlesh ___ Wien mailing list Wien@zeus.t

[Wien] Band gap using HF potential

reduced k-mesh in hf potential? 3. What precautions should I use during running hf potential? 4. Is there any need to *converge* the values of alpha, Lambda, *gmax, lmaxe & lmaxv* in *case.inhf* file? If yes, then what will be the procedure? Thanking you! Peeyush Kumar Kam