Re: [Wien] difference between Wien2k tar file and wien2k executable file

libraries it detects automatic. Am I right? Sincerely Bhamu On Sat, Dec 26, 2015 at 9:36 PM, Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>> wrote: The first one, the tar package, contains the source code, but it has no executable files. The source code can be c

Re: [Wien] case.inso

There is also information explained in the notes and presentations on the Textbooks page of the WIEN2k website like Dr. Novak's "Notes about spin-orbit" [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12781.html ]. On 12/27/2015 5:44 PM, delamora wrote: As I said, if you

Re: [Wien] g factors and NMR shift estimates in semiconductors with spin-orbit couplings

I don't know if it helps or not, but the orbital_potentials.pdf document does have some information that describes how Bext is applied to the interstitial region [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12904.html ]. On 11/26/2015 10:35 AM, Joseph Ross wrote:

Re: [Wien] gather_energy

The gather_energy.pl file needs to be in the PATH. There is more than one way to put it in the PATH. For example, you could export it to the PATH in .bashrc or copy the file to a location that is already in the PATH like your $WIENROOT directory. If the file has been made executable (chmod

Re: [Wien] OS and processor instruction error

as set in the default. Am 06.06.2016 um 04:50 schrieb Gavin Abo: > The Intel compiler probably was not able to detect the processor(s) that > your system uses, such that it generated an executable using instruction > sets that are wrong for your system. The Haswell and Broadwell > processors u

Re: [Wien] OS and processor instruction error

The Intel compiler probably was not able to detect the processor(s) that your system uses, such that it generated an executable using instruction sets that are wrong for your system. The Haswell and Broadwell processors use Advanced Vector Extensions 2 (AVX2) instructions [

Re: [Wien] Running parallel job with Slurm+intel mpi

SIGSEGV errors can be not easy to solve, because they can have many possible causes: http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ However, maybe the cause is the same as a similar

Re: [Wien] Lapw0 parallel

In the WIEN2k 14.2 userguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] on page 80, it says: /lapw0_mpi is parallelized over the number of atoms and with a parallel FFT, which is important in case you have large FFT grids. This method leads to good scalability as long as

Re: [Wien] A question about the Rkm

From the backtrace, it does look like it crashed in libmpi.so.1, which I believe is an Open MPI library. I don't know if it will solve the problem or not, but I would try a different Open MPI version or recompile Open MPI (while tweaking the configuration options [

Re: [Wien] QTLB error in SOC+U calculation

Did you do a save_lapw between your steps 1 and 2 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html ]? Step 2, you prepared all your files manually? There is script initso_lapw that you can use for that [

Re: [Wien] Phase transition

A structural phase transition is possible when the enthalpy-pressure curves of two different phases of a compound intersect [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10270.html ]. So, yes, you should be able consider whether or not a phase transition occurs when the

[Wien] ATAT@WIEN2k

Dear Prof. Blaha, It looks like ATAT@WIEN2k is now being hosted on the exciting website. So, the two broken old amadm.unileoben.ac.at links on the WIEN2k unsupported page [ http://www.wien2k.at/reg_user/unsupported/ ] can be updated when you have a chance to do so. The new link is:

Re: [Wien] QTLB error in SOC+U calculation

I see no issue. SO mixes the spin up and down together [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03696.html ], such that case.energysoup and case.energysodn are the same [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09685.html ]. I remember

Re: [Wien] plot wave function

You might have a look at $WIENROOT/SRC_lapw7/read.me in WIEN2k 14.2. The text file mentions three source code files (w1gpl.f, w2gpl.f, and WtoGP.f, which are in $WIENROOT/SRC_lapw7/DOC_psink). I have not tried it, but it is my understanding that you can compile them in the DOC_psink

Re: [Wien] help

Previous advice for troubleshooting the SELECT error with E-top of -200 can be found at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14046.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html On 6/27/2016 3:08 PM, ADIL ES-SMAIRI wrote: Dear

Re: [Wien] Constrained LDA calculations to find effective U

The calculation in http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf is from an older version of WIEN2k. So it probably cannot be reproduced exactly with the latest WIEN2k version (14.2), but you should be able to get a result close to it. Try the attached script that gave me 0.441 Ry

Re: [Wien] Seeking info about the compile time error during siteconfig

It cannot find the make command in your openSUSE operating system. Thus, the error: make: Command not found Do you have the make package installed? You should be able to install it with YaST or zypper [ https://forums.opensuse.org/showthread.php/407096-make-command-not-found ]. On

Re: [Wien] Partially resolved compile error

Since your system is a Samsung laptop with an Intel Pentium dual core processor, the solution should be to change the install options so that it uses non-mpi. Run siteconfig, set the parallel options so that is does not use mpi, and recompile: username@computername:~/WIEN2k$ ./siteconfig

Re: [Wien] scf2forces

Did you export PYTHONPATH according to the install instructions [ http://atztogo.github.io/phonopy/install.html , https://sourceforge.net/p/phonopy/mailman/message/33674266/ , https://sourceforge.net/p/phonopy/mailman/message/30403298/ ]? I did not encounter such a problem when I installed

Re: [Wien] scf2forces

I have almost no experience with the Phonopy package, but I did some looking into it. What version of Phonopy are you using? What scf2forces package are you using? I was able to get the same error messages with the package SRC_scf2forces_old_format.tar.gz from the WIEN2k unsupported page [

Re: [Wien] error in nn

Dr. Chakrabarti, Some comments off the mailing list. Yes, it is due to an error in the struct file. To determine why you are getting the error, you would need to provide the struct file and explain how the struct file was created (Was it created by hand, w2web's StructGen, makestruct_lapw,

Re: [Wien] (no subject)

nderstand this solution give me simple ou easy solution if you have another compiler like ifort please pass to me because I have just gfortran it does not work 2016-01-21 7:42 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.u

Re: [Wien] generating spinel structure

Short answer: WIEN2k cannot do calculations on structures containing atoms in the same position (i.e., having partial occupancy). This has been mentioned before in the mailing list [1-3]. [1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-May/002538.html [2]

Re: [Wien] (no subject)

I don't have a code fix. However, my understanding from the information at the following links is that gfortan was updated to follow the Fortran standard for the EOF (end of file) marker starting with versions greater than about 4.5, such that the WIEN2k code has to be adjusted so that it

Re: [Wien] need help

If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, and the experimental conductivity, rho_experimental, you could use the equation given in the "How can I calculate the conductivity" in the "1.3 Frequently Asked Question" section of the BoltzTraP UserGuide to estimate

Re: [Wien] (no subject)

The WIEN2k program needs the case directory and files in it (like case.struct) to have the same name [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ]. In your post, it looks like you have the following. case directory: WIEN2k file: GaAs.struct However, it needs to

Re: [Wien] Stop Wien News Letter

I cannot unsubscribe you. However, I went to the mailman link below and submitted your email address using the unsubscribe box. You should receive an email containing a link that you have to click on to unsubscribe. Hopefully, the other 2,042 members on the mailing list roster do not do the

[Wien] [SPAM?] Re: generate equivalent positions

FYI, the subprogram that does that is spacegroup (refer to section "9.14 spacegroup" in the WIEN2k 14.2 usersguide on page 195 [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]). For example, Ti has the nonequivalent position (0,0,0), and it should have a Ti equivalent position of

Re: [Wien] scf2forces

If you do "ls ~/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python", does it show files like api_gruneisen.py? If the files like that are in the python folder in the lib64 directory, then your .bashrc looks fine. On my system, they are under lib instead of lib64:

Re: [Wien] (no subject)

Below is a list of the documentation that I know about for case.intrans: a) The article titled "BoltzTraP. A code for calculating band-structure dependent quantities" by G. Madsen and D. J. Singh [ http://arxiv.org/abs/cond-mat/0602203v1 ] b) The BoltzTraP UserGuide. This is UserGuide.pdf

Re: [Wien] (no subject)

erials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Feb 2, 2016

Re: [Wien] Optical gap

Absorption coefficient can be used to make Tauc plot and tangent method gives Tauc gap [ https://en.wikipedia.org/wiki/Tauc_plot ]. Optical gap is determined from the plot of epsilon2 (the imaginary part of the dielectric function) using the tangent method. To visualize what Xavier describes

Re: [Wien] Regarding mBJ plus U

<sikander.physi...@gmail.com <mailto:sikander.physi...@gmail.com>> wrote: Dear Gavin abin Thanks Sir for the reply, but I ran it for 60 cycle two times with commands runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 Regards Sikander

Re: [Wien] xmgrace error

File -> Open apparently does not work [1,2]. The simplest solution should be to open the file in a terminal with the command: xmgrace case.bands.agr Alternatively, in the top menu of the GUI, select Data -> Import -> ASCII, then: a) change dat to agr in the Filter and press enter, select

Re: [Wien] scf2forces

ImportError: No module named pyparsing => The pyparsing module is likely not installed. A search of the Internet shows that it should be installable on Ubuntu or Debian using [1]: sudo apt-get install python-pyparsing While, it is typically installed on Linux distributions with

Re: [Wien] Abvout the space groups P63mmc (194) and P3m1 (156)

sgroup gives me space group 194 for your structure. You just need to select the general lattice H and remove the special labels (that indicate to WIEN2k that atoms should be non-equivalent [ http://www.wien2k.at/reg_user/faq/supercells.html ]): username@computername:~/wiendata/GaS-vdw$ ls

Re: [Wien] Workstation

You may refer to the following links, where it is suggested for calculations perhaps up to 100 atoms per cell to have at least a Gb router (or a Gb switch) and a few computers that have an Intel i7 quad-core processor, 2 GB of RAM per core, a Gb network card, and a hard disk drive with

Re: [Wien] CORE electrons leak out of MT-sphere

Without the La1Bi1S3.struct file, it is hard to say. Look at the core leakage of your Bi and La atoms, the values of 14.061 and 15.406, respectively, look huge. If you check the La1Bi1S3.struct file, the RMT values for the Bi and La atoms might be unreasonable too small. Perhaps you

Re: [Wien] Regarding mBJ plus U

How many cycles did the calculation run for and what did you set for the maximum number of iterations (i.e., the number that you set for the -i option)? If you did not use the -i option, just run_lapw or runsp_lapw The program will run up to 40 cycles by default. It is common for a mBJ

Re: [Wien] case.inkram energy shift

I am now doing optical properties calculation for semimetals. I have a few question related to the energy shift in case.inkram file. If I don't do energy shift, I can't get a reasonable results compared to experiments. That brings me into two questions. First, what is energy shift here? It

Re: [Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund

The short answer: contact the corresponding author(s) of the literature and ask them if they can provide that data. The long answer: You could try the following to see if you can get what you want. 1. Start with the NiAs structure [ https://chemistry.osu.edu/~woodward/ch754/struct/NiAs.htm

Re: [Wien] HF error

In CuBr2C6H7N2hy.inc, is IPRINT set to 1 for "all" (not just some) atoms? If you open CuBr2C6H7N2hy.corewf in a text editor, is there anything unusual in the file like is the data incomplete or have any strange characters (like *** or NaN)? On 2/29/2016 11:35 PM, rahn...@hsu.ac.ir wrote:

Re: [Wien] SOC PDOS

:06 PM, Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>> wrote: For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned

Re: [Wien] SOC PDOS

For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG. Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where you can see

Re: [Wien] SOC PDOS

Thank you very much for the prompt reply . I have one more query . How to set the jcol values for the p3/2 and the rest d values . Can I configure case.int manually by running *configure_int_lapw -b ?* No, you cannot currently use configure_int_lapw to automatically create

Re: [Wien] core leakage error

I don't remember seeing that error before with BiFeO3. Are you using an old WIEN2k version? If so, upgrade to the latest version. Are you sure you entered the structure parameters into StructGen correctly? The common problem in the past seemed to be that users would enter the structure

Re: [Wien] Non-commercial Intel fortran

Intel discontinued it for short while [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11841.html ], but it is sort of offering it again. It used to be available for any non-commercial use. However, the licensing is more restrictive now. It is now only available for

Re: [Wien] scf2forces

My guess is that you reinstalled phonopy in a different location such that the location "/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0" in the following export lines in your .bashrc are no longer correct: export

Re: [Wien] scf2forces

It looks like it is because the version of phonopy that you are using (version 1.10.0) doesn't work with python 3.5. As Togo described at https://sourceforge.net/p/phonopy/mailman/message/34974085/ You need to use the newer version 1.10.5 of phonopy with python 3.5, which you should able to

Re: [Wien] Need your help

Clicked on the Google Preview button at http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/ In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R. Boyd, the TABLE 1.5.2 caption has: /Form of the second-order susceptibility tensor for each of the 32

Re: [Wien] Non-commercial Intel fortran

oun...@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gs...@crimson.ua.edu> *Enviado:* domingo, 27 de marzo de 2016 07:31 p. m. *Para:* A Mailing list for WIEN2k users *Asunto:* Re: [Wien] Non-commercial Intel fortran Intel discontinued it for short while [ http://www.mail-arch

Re: [Wien] Relaxation

As described in the optimization notes [ http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf ], the loop of new scf-cycles continues until convergence is reached. WIEN2k outputs timing information [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html ,

Re: [Wien] please help about error in lapwdm in GGA+U approach‏

As posted previously, probably nobody can help you with the information that you have provided [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14046.html ]. Error in LAPW2DM is usually because the calculation fails the spin orbit determinant (so-det) check [

Re: [Wien] scf2forces

It looks like the error is pointing to "with open". It seems like you might be having the same problem as before. In other words, the same as when you were trying to install version 1.10.0 of phonopy with python 2.4 and got a similar error in line 224 of thermal_properties.py: with

[Wien] Installation of phonopy 1.10.5

I encountered an installation error when trying to install phonopy 1.10.5, but it seems that I was able to get around it by creating a blank "__nanoversion__.txt" file in the phono3py-1.10.5 folder: username@computername:~$ wget

Re: [Wien] FW: Error in lapw1

I also saw no errors during the scf cycles (33 iterations) with your Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed the error that you are getting in version 13.1. On 4/25/2016 6:46 AM, Tarek Hammad

Re: [Wien] Need Help

My comments about that error can be found at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11759.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10967.html On 4/29/2016 2:59 AM, Fecher, Gerhard wrote: I guess no one is able to guess what is in your

Re: [Wien] Phonopy

initially my space group is Fm3m => Phonopy needs case.struct with P lattice to work correctly [1, 2]. [1] https://sourceforge.net/p/phonopy/mailman/message/25001819/ [2] http://atztogo.github.io/phonopy/wien2k.html On 4/27/2016 2:59 AM, Rajneesh Chaurasiya wrote: Dear Sir, I have computed

Re: [Wien] how to increase number of k points through script [Revised]

Have you tried creating a temporary file (e.g., named kgenpt) containing the number of k-points value followed by redirecting the file as input to "x kgen"? That might work. For example, if want "x kgen" to run with 2000 k-points, you could try adding to the job script: echo "2000" > kgenpt

Re: [Wien] need help

With regards to the number of latt-points per k-point (lpfac), which defines how dense the interpolated mesh should be [ http://arxiv.org/abs/cond-mat/0602203v1 ], you might want to have a look at the thesis titled "Grundlagen-Untersuchungen des Seebeck Koeffizienten der Clathrate

Re: [Wien] Boltztrap installtion

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11850.html On 4/25/2016 10:41 PM, Rajneesh Chaurasiya wrote: Dear Sir, Please suggest me steps used to install a Boltztrap package... Thank you.. -- Thanks & Regards Rajneesh Chaurasiya Junior Research Fellow IIT,Jodhpur,

Re: [Wien] which file I can delete

You must use the command restore_lapw -d directory Apparently, your computer works better than ours. I also don't see the case.scf restored unless the script is modified: username@computername:~/wiendata/TiC$ cat $WIENROOT/VERSION WIEN2k_14.2 (Release 15/10/2014)

Re: [Wien] Problem with parallel OPTIC

If you haven't already done so, I would suggest looking at the content in the files .timeop_1, .timeop_2, ... , and .timeop_X (e.g., while in the case directory: cat .timeop_*), because an error message might be logged in these files for a parallel optic calculation. On 4/21/2016 3:44 PM,

Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm not familiar with the versions of dftd3. My guess is that the WIEN2k 14.2 x_lapw script was coded to work with an older version of dftd3, where .EDISP was outputted by dftd3. In the current one (V3.1 Rev 1)

Re: [Wien] gather_energy.pl related issue

The script gather_energy.pl is coded to combine parallel files with numbers from 1-9 and from 10-99. The "cat: mbj3.energy_??: No such file or directory" error is because it cannot find a parallel file with a two digit number like mbj3.energy_10. You only have parallel files with numbers

Re: [Wien] Optimisation 4D

You must enter a proper value. Do it again. => As the program tells you, you need to enter a proper value (such as 15, 81 or 256) in the box to the left of "specify the % change" in w2web. On 5/21/2016 1:19 PM, ADIL ES-SMAIRI wrote: Dear,all users of wien2k when i run the optimisation 4D it

Re: [Wien] fold2Bloch installation problem.

No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and case.klist are provided from the SCF calculation, where case.klist was created when it was renamed from case.klist_band. That is what the following commands in the tutorial do (starting in the case directory): mkdir f2b cp

Re: [Wien] fold2Bloch installation problem.

Regarding the matlab error, that is probably something Dr. Rubel would need to look into. It might have something to do with the eps variable that is used (on line 60). I don't see it defined in a preceding line. The .klist_band should be created just like before a band structure

Re: [Wien] fold2Bloch installation problem.

It looks like there is probably something wrong with your file fold2Bloch.F90. In the compiler output, it looks like it found html tags like in fold2Bloch.F90. If you look at the fortran code [ https://github.com/rubel75/fold2Bloch/blob/master/fold2Bloch.F90 ], it does not look like it

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

The xcrysden.klist outputted by XCrysDen [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html ] and used as the case.klist_band input for WIEN2k for an R lattice should use the primitive reciprocal vectors [

Re: [Wien] Phonopy

Take NaCl for example. Its cubic unit cell (alpha = beta = gamma = 90 deg) has space group 225, a lattice constant (a = b = c) of about 5.6 ang, and two nonequivalent positions (Cl: 0, 0, 0; Na: 0.5, 0.5, 0.5) [ http://www.ilpi.com/inorganic/structures/nacl/ ]. First, do it the wrong way

Re: [Wien] (no subject)

I don't see the case.struct attached and all the input/output of init_lapw up to dstart. So I can only guess that the error is likely caused by a problem with your case.struct [1-3]. [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html [2]

Re: [Wien] Phonopy

I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m space group whose atomic position are A (0.25 0.25 0.25) B (0 0 0.5) B' (0 0 0) O (0 0 0.2376) when i create the super cell and make the displacement on that atom then it gives like this Number of non-equivalent atoms in

Re: [Wien] optimisation 4 D

A 4D optimization is possible with WIEN2k 14.2 as you can see in section "5.3 Structure optimization" of the usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it has: / //VARY A, B, C and Gamma (//4D//-case) (monoclinic lattice)// // //For optimization of more degrees

Re: [Wien] error in LAPWdm in GGA+U approach

/2016 2:02 AM, mitra narimani wrote: Hi dear Gavin abo I sent for you 3 email including case.inso and case.struct and version of wien which I run with, but you did not any reply. please help and guid me about this error ___ Wien mailing list Wien

Re: [Wien] mBJ

Yes, that Peter: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13955.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07108.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09058.html On 5/7/2016 9:37 AM, t...@theochem.tuwien.ac.at

[Wien] [SPAM?] Re: Re: 答复: HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

Those messages should just be informational. As Prof. Marks pointed out, the settings in the parallel_options files might be different on each of your two HPC servers. I believe those messages are printed by the system when USE_REMOTE is set to 0 but are not printed when set 1. However,

Re: [Wien] Help to run mBJ

See section "4.5.9 modified Becke-Johnson potential (mBJ) for band gaps" in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. There it mentions that you need in case.in0_grr: EX_GRR VX_GRR However, it looks like you probably get that error if you just

Re: [Wien] Error in initialising GGA+U

Where in the calculation did the stop message (stop error?) occur? After orb like in the post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html If you search the mailing list archive [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html ],

Re: [Wien] Using Phonon 6.15 in Wien2k

In the init_phonon_lapw script file, can you see if it fixes your problem by changing the first line from #!/bin/csh -f to #!/bin/tcsh -f Perhaps it behaves differently on other systems (with different csh versions), but csh version 20110502-2ub in 64 bit Ubuntu 14.04 LTS seems to not be

Re: [Wien] phonon

If you emailed Prof. Parlinski [ http://wolf.ifj.edu.pl/~parlinsk/cv/index.html ] and he didn't respond, sorry, I cannot to anything about that. Did you complete and submit the form on the Phonon website to buy the software at: http://www.computingformaterials.com/phoncfm/4contact.html If

Re: [Wien] intra-band contribution

FYI, it is possible to insert two plasma frequencies in case.inkram, but then two "Gammas for Drude terms" are needed as well for that on the 5th line [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01671.html ]. On 6/28/2016 3:40 AM, emami seyyed amir abbas wrote: Dear

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

As Prof. Marks mentioned, I also suspect that it is due to gmail [1] and mail.ru [2] recently changing to a stricter DMARC Policy (i.e., from p=none to p=reject). The DMARC reject policy (p=reject) is known to be a problem that is not easy for mailing list administrators to address [3],

Re: [Wien] UNPHYSICAL RMT of atom

FYI, that's the "I 41/a m d [origin 2]" setting [1] that you see in SETSTRU [2]. [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15236.html [2] http://www.cryst.ehu.es/cryst/setstru.html On 2/1/2017 1:31 AM, Peter Blaha wrote: I guess it was explained some time ago.

Re: [Wien] space group of the structure

Choose for example 38_Cm2m in StructGen of w2web and enter the lattice parameters and atomic positions in that setting. Under initialize calc., after the "x sgroup" step the following message should appear: warning: !!! Bravais lattice has changed. sgroup found: 38 (A m m 2) If that was

Re: [Wien] Math::Trig Fedora 25

Math::Trig is part of the Math::Complex package [1,2]. Therefore, try to install it on Fedora with: sudo yum install perl-Math-Complex [1] http://perldoc.perl.org/Math/Trig.html (says on webpage "The Math::Trig handles this by using the Math::Complex package ...") [2]

Re: [Wien] Error while using mBJ in version Wien2k 14.2

The format changed from numbers to keywords (i.e., 28 changed to XC_MBJ). In WIEN2k 11, indxc in case.in0 was changed manually by hand to 28. In WIEN2k 14.2, it is automatically changed by the init_mbj_lapw script. The updates page [1] shows that init_mbj_lapw was updated in WIEN2k 16.1.

Re: [Wien] problem in struct2xyz converter

I tried the case.struct file that you sent and followed the advice in the post at the link you sent. However, I'm not seeing the error that you report: username@computername:~/wiendata/case$ cat $WIENROOT/WIEN2k_VERSION WIEN2k_16.1 (Release 12/12/2016) username@computername:~/wiendata/case$ ls

Re: [Wien] problem in struct2xyz converter

occuring when I use struct2cif. Sincerely Bhamu On Fri, Feb 17, 2017 at 6:21 AM, Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>> wrote: I tried the case.struct file that you sent and followed the advice in the post at the link you sent. However, I'm not seei

Re: [Wien] wien2k

Your WIEN2k is most likely properly installed. That is because you usually don't see the QTL-B Error and cannot allocate array messages when it is NOT properly installed. Also, it sounds like the second calculation in your description ran fine. Users frequently encounter the QTL-B Error.

Re: [Wien] Wien2k_16.1

To me, it seems that the error could likely be due to a buggy Intel compiler version. Which is something the WIEN2k community knows about from past experience. For example, the post [1]. What ifort version did you use to compile WIEN2k 16.1 (e.g., the version should be given by terminal

Re: [Wien] Optic calculation in paralel mode

In a terminal, enter the command: which optic It should point to $WIENROOT/optic. It may be that another program on your system also has a program called optic, and you may have your system configured to use it instead. A google of optic.F90 [ http://lmgtfy.com/?q=optic.F90 ] indicates that

Re: [Wien] How to use the LIBXC library?

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf - When a new WIEN2k version is released, the file at that link gets updated. At least for me, when I enter that link today (January 18, 2017) into my web browser, it is showing me on the cover page: User’s Guide, WIEN2k 16.1

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

In a terminal ($ is a bash shell): $ x -h lapw1 | tail -1 x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr -scratch dir] $ x -h spaghetti | tail -1 x spaghetti [-up/-dn -so -p -hf -enefile] Using "x -h PROGRAMNAME" above, the -eece flag is not given as a valid

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

On page 111 in section 7.1.3 of the WIEN2k 16.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ], there is: XC_PBE : GGA PBE [Perdew et al., 1996] That is the article: J. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys.

Re: [Wien] WARNING: K-list has changed

Yes, the patch to fix the problem in the post at that link was incorporated in WIEN2k 16.1. The patch was to remove the following error when WIEN2k was compiled with gfortran: At line 1015 of file mixer.F (unit = 22, file = 'S.scf') Fortran runtime error: Sequential READ or WRITE not allowed

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

As you have said, putting -eece after x spaghetti should make no calculation difference, such that it does no harm (similar to adding -orb [1]) as the switch currently seems to do nothing for spaghetti, except for maybe wasting your own time from continually typing those extra unneeded

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Your procedure looks like it would likely work fine. However, as I mentioned before [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15331.html ], I would follow the bandstructure steps that w2web gives, which is most likely the following (as w2web might change them depending

Re: [Wien] How to use the LIBXC library?

The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented Section 7.1.3 on page 112 of the WIEN2k 16.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] has: Example for PBE with the - global

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

From what I see at that link, the exchange-correlation energy is given by: Exc = Ex + Ec (1) The exchange-correlation potential [ http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide 5) ] is: Vxc = d(Exc)/d(rho) (2) Plugging (1) into (2): Vxc = d(Ex + Ec)/d(rho) (3)

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