Re: [Wien] errors @ wien2k_21.1 compilation

echo "LC_ALL=en_US.UTF-8" >> /etc/environment echo "en_US.UTF-8 UTF-8" >> /etc/locale.gen echo "LANG=en_US.UTF-8" > /etc/locale.conf locale-gen en_US.UTF-8 but don't have the locale.conf file at /etc/ === On Thu, Jul 29, 2021 at 11:41 AM venkatesh

[Wien] errors @ wien2k_21.1 compilation

Dear Wien2k users, Recently, I got an opportunity to work with Wien2k after a very long time. I have tried to compile the Wien2k_21.1. At first, i tried to compile using old ifort compilers and this leads to an error as given below SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name

Re: [Wien] error in running .machines file

Dear Wien2k users, I have forwarded the suggestions given by Prof. Gavin as well as Prof. Marks to the cluster administrator and now it seems that those earlier errors was rectified. However, there are still more errors coming out when I am submitting my job into SLURM based queuing process and

Re: [Wien] error in running .machines file

Dear Prof. Marks, I did "ssh othernode ldd $WIENROOT/lapw0_mpi". = [renwei@ln3 ~]$ ssh cn308 ldd $WIENROOT/lapw0_mpi /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118: manpath: command not found linux-vdso.so.1 => (0x7fffd8fff000)

Re: [Wien] error in running .machines file

Dear Prof. Gavin, I am using slurm based environment for running the jobs. I have attached the typical script I made to submit the job. Although, I kept export & source of LD_LIBRARY_PATH and path to the compilervars.sh, I have also source them again by keeping them in separate "myenev" file.

Re: [Wien] error in running .machines file

Dear Prof. Laurence Marks, thanks for your reply. As pointed in my mail I kept all the variable paths to bashrc file as well as in the jobscript file. Also I did the "ldd lapw1c_mpi" the output is == [renwei@ln3 ~/venky/soft/wien2k]$ ldd lapw1c_mpi linux-vdso.so.1 =>

Re: [Wien] error in running .machines file

id_rsa -rw-r--r-- 1 renwei renwei 392 May 17 13:44 id_rsa.pub -rw-r--r-- 1 renwei renwei 11641 Jun 14 10:45 known_hosts do I need to change the permission between the authorized_keys & id_rsa.pub ...? thanks venkatesh On Thu, Jun 14, 2018 at 11:49 PM, venkatesh chandragiri < venkyp

[Wien] error in running .machines file

Dear wien2k users, Although, I have successfully completed "init_lapw". I got errors when runned the .machines one with including the lapw0 line and the other without including it. I have already kept the all the linking paths in .bashrc file which are given below, export

Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

Dear Prof. Gavin Abo, I am very much grateful to you for your elaborate explanation of installing ifort variables. I did find /opt -name "libimf*" and it gave find: `/opt/test': Permission denied find: `/opt/intel/ism/lib': Permission denied So I tried to search the libimf.a manually (Before I

Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

Dear Prof. Gavin Abo, thanks for your quick reply. I searched for libimf.a & libimf.so in the remote cluster where I was installed wine2k. But I could not found them. I already wrote the "source /path to compilevars.sh intel64" in .bashrc of my directory/user account. Now, I want to install

[Wien] error in dstart in Wine2k_16- "undefined symbol"

Dear wien2k users, I have successfully complied Wine2k_16 and start to run init_lapw for the MnSb compound. Up to kgen it was successfully done. But for dstart it shows error as given below. === next is dstart > dstart -c -p(22:46:57)

Re: [Wien] bash script to run initso_lapw for different M-axis

Dear Prof. Victor and Prof. Gavin, thanks for your reply. The script sent by Prof. Gavin works fine. I just kept , editor ="noeditor" in my .bashrc file. Now the editor is not opening. However, while running this script there was error as given below (although it is not connected with the error

Re: [Wien] bash script to run initso_lapw for different M-axis

Dear Prof. Gavin, Thank you again for the script to create the input for initso_lapw and it works fine now. However, the initso_lapw is asking to edit the following files. 1. case.inso 2. case.in1 3. case.outsymso 4. case.klist Hence, kindly let me know (paste the script lines) to avoid the

Re: [Wien] bash script to run initso_lapw for different M-axis

Dear Prof. Gavin, thanks for your script. *(note: If the text editor opens of case.inso or case.in1 for example stop the initso_lapw script from finishing, then the editor lines might need commented out in initso_lapw or make_inso_lapw. )* Being experimentalist, I was poor in handling the

[Wien] bash script to run initso_lapw for different M-axis

Dear Wien2k users, I want to run the SO caculations to plot the energies for different angles of M-axis orientations. So I have re-initilize the SO calcualtions for each M-axis using "initso_lapw" and need to submit the job in each time in a queue using a pbs script. But this takes me a lot of

Re: [Wien] d-eg orbitals are not effected by applying Ueff

Dear Prof. Pieper, the answers are as follows, *I understand that this is an alloy? If yes, what kind of supercell do you use to model the system?* I do not used any supercell configuration. The case.struct file contains the two atoms as given below. *Are these t2g and eg symmetries actually

Re: [Wien] d-eg orbitals are not effected by applying Ueff

Dear Prof. Lyudmila Dobysheva Thanks for your reply. There was a old paper on this alloy, which show similar kind of results, ie. deep pseudo gap with finite states at Ef. please see the link below http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta In this article they discussed

[Wien] d-eg orbitals are not effected by applying Ueff

Dear Wien2k users, I want to explain the negative temperature co-efficient of Co50Ga50 alloy using DFT. For this, I have run the SCF calculation using experimental XRD parameters with simple spin polarized case. Although, I have seen a sharp fall of DOS around the Ef in total DOS, there have been

[Wien] case.qtlup/dn files were empty

Dear Wien2k users, I have done parallel SCF calculations in a cluster (the case.vector_* files are created in a separate scratch folder) and later I was copied the entire folder into a local computer due to memory issues at cluster. After some days, I was copied the entire folder into cluster

Re: [Wien] 'libfftw3_mpi.so.3' is not found

Dear Prof. Lyudmila Dobysheva thanks for your quick response. In cross checked my .bashrc file and this was properly written. I am pasting all my .bashrc content here. Kindly, verify them. == #adding mkl en. variable source

[Wien] 'libfftw3_mpi.so.3' is not found

Dear Wien2k users, Recently, I have installed Wien2K_13.1 program in my SMP, having 12 threads. I have run serial calculations without giving an error with this PC. Now, I want to implement parallel calculations and installed 'fftw-3.3.4', 'l_mpi_p_5.1.0.038' and 'openmpi-1.8.8'. Although, the

Re: [Wien] primitive cell for PHON

Dear Sir, thank you for your helpful reply. I have done as suggested by you. The obtained file has been attached here. Now, I want to understand the lattice vector's format in this file. In this file, the primitive cell have 4 lattice points with a lattice parameter of a/1.414. The primitive

[Wien] primitive cell for PHON

for your reference. My compound was Fe2VAl with a 225 space group, F m-3m symmetry Fe (0.25,0.25,0.25) V (0.5,0.5,0.5) Al (0,0,0) I need your suggestions to proceed further, thanking you and looking for your help. Sincerely, venkatesh chandragiri C/o. Prof. V. Srinivas, Dept. of Physics IIT

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

Dear Dr.Gerhard Thanks for your quick answer. According to you, I should start with P1 cell, which could also obtained by splitting the atomic positions of Fe-atoms of this pm(6) space group (12 atoms). Further, In your mail, I have seen the statement *For Phonon calculations one would need

[Wien] Supercell structure co-ordinates are different in Wien2k and PHON

Dear Sir, I have planned to carry out the Phonon density of states analysis of alloy with a cubic structure. The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON

[Wien] error while calculating DOS

Dear Wien2k users and Prof. Blaha, For my given structure, i had run the SCF calculation which was converged. Later, the calculations are saved using save_lapw and then tried to do DOS calculations. I got an error while running the command *x lapw2 -up -qtl -c *which is given as below.

Re: [Wien] error while calculating DOS

Dear Pascal, thanks for your prompt reply. The file.20 indicate the case.struct of the system. The folder in which i am doing calculation contains this case.struct file. But after running the command *x lapw2 -up -qtl -c , *the uplapw2.def file does not contain any information other than the a

[Wien] installation problem in parallel mode_Wien2k_13.1

Dear Wien2k users, I have done ./siteconfig_lapw with the options given below === S = I which gives me System linuxifc C Your Fortran compiler will be ifort. Your C compiler will be icc. O specify compiler options, BLAS and

[Wien] Increasing charge density for dense k-mesh.

Dear Prof. Blah and wien2k users, The values of charge density are increasing (diverging), if i am increasing the k-point mesh size. There are two cases i want to present here. *1. converged case.* In this case, I have taken a super cell of 2x2x1 made from a 225 space group which contains 64

[Wien] All calculations are stopped due to stop error

Dear sir, I am using departmental server computer system where many number of calculations due to other programmes are going on in daily. In this, i am also doing calculations using Wien2k. It is a serial processing system and i started 5 calculations using different folders (different sessions).

Re: [Wien] All calculations are stopped due to stop error

Dear Sir, Thanks for your prompt reply. Oleg: The fact that _all_ your jobs terminated at the same time indicates that the reason is likely outside of Wien2k. venkatesh: Yes sir, as you said all the calculations are stopped at the same time. Further, ls -ltr gives .ouput1up/dn, .vectorup/dn,

[Wien] need help in understanding the case.instrans file in Botlztrap code

Dear sir, Kindly help me to understand some of the parameters of the Bolztrap input file case.intrans in the user guide. In the 2nd line from the bottom in case.intrans, i have seen a parameter which is described in a short sentence as number of fixed doping. Is this means, we are choosing the

[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run

Dear Blaha sir, Please, excuse me for the delayed reply. In the below, i have given the answers for your comments a) The first thing: Which magnetic state do you get for the normal Fe2VAl compound (in the normal small unit cell) ??? Answer : For normal Fe2VAl compound, the calculations shows

[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run

: ** TOTAL ENERGY IN Ry = -119704.65580990 So, what one can infer from the almost similar values of energy in both spin polarized and Non spin polarized case? Looking forward to your comments regards, venkatesh. -- Forwarded message -- From: venkatesh chandragiri

[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run

Dear Gerhard sir, I have given replies to some of your comments. Please, give me the suggestions on the magnetic state of the system in the present discussion. I would say, you can not draw any conclusion from those numbers without knowledge what atoms that are and without knowledge about the

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

Dear sir, i have tried what you told, these are the resultsplease look into this and send me your suggestions. By the way, make grep for MMI037, MMI041 and other, and check if the moments are stable Yes sir, the moments are quite stable as you can you see from the below data. Further, i

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

Dear sir, I am very thankful for your prompt reply. I have few comments on your reply as given below If the total magnetic moment appears/disappears during geometry optimization, it means that you are close to a non-magnetic/magnetic phase transition. Yes sir, my structure has to be

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

Dear Gerhard Sir, i am very much thankful for your comments. I gave the answers for your comments. please respond with some suggestions. How well are youre charges converged ? (see e.g. in the dayfile) In Force optimization the charge convergence is most probably better then in youre regular

[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva Tran sir)

Dear Dobysheva / TranSir, your comments and suggested literature are very helpful . I gave the answers for your comments. please respond with some suggestions. If the atomic magnetic moments are large enough it can be a kind of antiferromagnetic order with a close to zero summary moment over

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

Dear Gerhard sir, thanks for your clarification. I have another case where i got large negative total spin magnetic moment with proper SCF convergence. here, i got same MMTOT values on both cases (Force optimized one and SCF one) please check the corresponding data of MMTOT and MMI's. --- MMT

[Wien] need clarification on changes in spin magnetic moment in cell after SCF run

Dear Sir, I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going to the final SCF. I have few doubts on the results that i have obtain as written below 1. I found that total magnetic moment of

Re: [Wien] Plasma frequency in semi-metal case and effect of band folding on optical properties

Dear sir, *I thought your material has a gap, and the question was only direct or indirect .. ??* If i did the calculations using the structure stimulated from the space group (225), it shows a negative indirect band gap in the band structure (negative indirect band gap means, the valance band

Re: [Wien] band structure_error in LAPW1

Dear Prof. Blaha and Marks, Thanks for your kindly reply. Yes, as you said the 2x2x2 super cell containing 32 atoms takes time as n^3. After, x lapw1 -band -c -up was over, the error file uplapw1.error goes empty automatically. regards, venkatesh. ___

[Wien] Plasma frequency in semi-metal case and effect of band folding on optical properties

Dear sir, I have measured the optical properties of Fe2VAl material by creating a primitive like lattice which contains 16 atoms. Being a semi-metal like nature, Fe2VAl shows typical pseudo-gap like behaviour in DOS spectrum. However, i have seen that a few orbitals are crossing each other at

[Wien] band structure_error in LAPW1

Dear Wien2k users, i am carrying the spaghetti calculation on the 2x2x2 super cell which contains 32 atoms in the total unit cell. But after creating the case.klist_band, the calculations for x lapw1 -band -c -up is taking more time (approximately 2:30 hours) and i am forced to stop these

[Wien] Fwd: band structure dependence on symmetry and complex calculation

Dear sir, i have not get any comments on my previous mail. So, forwarding the same for your reference. regards, venkatesh. -- Forwarded message -- From: venkatesh chandragiri venkyphysicsi...@gmail.com Date: Sun, Jun 30, 2013 at 12:22 AM Subject: Re: [Wien] band structure

[Wien] Error with case.irrepup/dn

Dear wien2k users, I have problem while plotting the band structure with x irrep up/dn calculation. I have run the both x irrep up/dn, x lapw2 -qtl up/dn to plot band character plots. However, after editing the case.insp, i am getting the following error when i try to run x spaghatti up/dn.

[Wien] Re : band structure dependence on symmetry and complex calculation

Dear P. Blaha and Xavier. Thanks for your prompt replies on my doubt. Related to the reply of P. Blaha, it is noticed that in my case both structure files are generated by using approximately same lattice constant (Sorry to don't mention this in my earlier mail). Hence, as the unit cell is not

Re: [Wien] band structure dependence on symmetry and complex calculation

Dear Xavier and Blaha, thanks for your reply. Yes, a dense quantity of bands is also seen in the primitive structure of Fe2VAl which has around 16 atoms. As Peter Blaha suggested, back folding of bands is only the reason due to large unit cell in the primitive case. Now, i want to remove this

[Wien] band structure dependence on symmetry and complex calculation

Dear wein2k users, I have calculated the band structure of the Fe2VAl lattice (fm3m, 225) for the two cases. *case one* : using the space group (225) defined structure with three atoms. *case two* : by seeing the structure of Fe2VAl in xcrysden, i have generated the case.struct file with 16

[Wien] Fwd: need help on plotting band structure

: venkatesh chandragiri venkyphysicsi...@gmail.com Date: Fri, Jun 21, 2013 at 1:20 PM Subject: need help on plotting band structure To: wien@zeus.theochem.tuwien.ac.at Dear Wein2k users, i have successfully runs the Spaghetti calculations after getting spin polarized scf convergence using following

Re: [Wien] need help on plotting band structure

Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11,

[Wien] Fwd: need help on plotting band structure

Dear users, i am just forwarding my earlier problem as given below. i am waiting for the replies... thanks in advance --- Dear Wein2k users, i have successfully runs the Spaghetti calculations after getting spin polarized scf convergence using

[Wien] need help on plotting band structure

Dear Wein2k users, i have successfully runs the Spaghetti calculations after getting spin polarized scf convergence using following commands for 16 atomic based primitive unit cell, x lapw1 -band -c up/dn x irrep -up/dn x lapw2 -band -qtl -c -up/dn Edit case.insp x spaghetti -up/dn I need