Re: [Wien] Query about compiling Wien2k-17.1

Some possible causes: a) Installation is corrupt [ https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/748744 ] - You might want to check your Intel installation and see if the libifcore.so.5 file exists [

Re: [Wien] Extra vertical lines in bandstructure in spaghetti

What did you change the data toler value to?  The 1.d-07 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html ] to 1.d-05 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16402.html ]? You used bz_lin.patch [

Re: [Wien] dstart error when run 'init_lapw' from terminal

The reason init_lapw uses "-p" for dstart is likely so that the program can autodetect whether or not dstart should run in serial or parallel mode. As shown below, you should see it runs dstart in serial mode just fine without or with "-p": username@computername:~/wien/test$ ls -l total 60

Re: [Wien] Extra vertical lines in bandstructure in spaghetti

I quickly created a WIEN2k 17.1 test case (as shown below) and believe I have reproduced the issue. The 7_SrPtAs.bands.agr that was generated shows 6 lines between the M and K labels with data toler /1.d-07/.  The 5_SrPtAs.bands.agr that was generated using data toler /1.d-05/ does not have

Re: [Wien] dstart error when run 'init_lapw' from terminal

Good to hear that your problem seems to be solved. If you use serial mode "x dstart -p" again and encounter a problem, below is possibly an error message improvement for dstartpara_lapw that one could try.  It's the dstartpara_lapw.patch at:

Re: [Wien] wien2wannier with SOC but without sp

Regarding your question 1) below, yes, it is necessary to add the -up and -dn to the "x w2w -so" command as the Wien2Wannier 2.0 User’s Guide says on page 5: "Note: it does not make sense to run x w2w -so without either -up or -dn;" Regarding your question 2) below, in the thread of posts for

Re: [Wien] SCAN meta-GGA+ DFT-D

In the dftd3.f of dftd3.tgz for V3.2 Rev 0 at https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3 the lines 1531 - 1538 are: ! read parameter file from home directory   call system('hostname > .tmpx')   open(unit=43,file='.tmpx')

Re: [Wien] init_w2w ERROR

You may need to copy case.inwf to case.inwfup: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15145.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html or maybe a newer version of Wien2Wannier is needed:

Re: [Wien] SCAN meta-GGA+ DFT-D

The following you say you have containing 3 dots .dftd3.par.localhost is not that same as 2 dots: .dftd3par.localhost The hostname localhost might be okay or it might not be.  Your case.dayfile indicates that your hostname may need to be localhost.localdomain.  Thus, you might need to

Re: [Wien] Wien Digest, Vol 147, Issue 4

Maybe they are saying that by using the MULTI values given in case.struct: :MMTOT = :MMI002*MULTI_Fe + :MMI001*MULTI_Y + :MMINT [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16320.html ] :MMTOT = 2.8*4 + (-0.31749*2)  + (-0.98948) = 6.82026 (same as MMTOT but to 4

Re: [Wien] Help

That is due to a known bug in WIEN2k 17.1 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html ].  It can be quite the effort to apply the fixes to WIEN2k 17.1 that are mentioned in the mailing list (such as those mentioned at

Re: [Wien] calculation is not working.

See: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html On 8/2/2018 9:04 AM, Ramsewak Kashyap wrote: I have update wien2k 18.2 and running the TiC example. Calculation giving this error next is setrmt next is nn STOP NN ENDS specify nn-bondlength factor:

Re: [Wien] non-collinear magnetic structure in ErFe2 compound

I believe WIEN2k still cannot do non-collinear magnetism. There is WIENncm [ http://susi.theochem.tuwien.ac.at/reg_user/ncm/ ].  However, you need to be somewhat of an expert (with theory and programming) to use it as I believe it still hasn't been maintained by anyone to keep it up-to-date

Re: [Wien] creating a slab

Yes, or at least as far as I currently can tell, I believe support for CYZ lattices has not been implemented for "x supercell". I haven't tried it, but my guess is that happens for example with any space group 38_Amm2 structures (generated by sgroup):

Re: [Wien] join_vectorfiles error

In WIEN2k 18.2, line 842 (seen in your error message below) in SRC_w2w/util_w2w.F seems to be an "end if" statement.  I would expect to see a "read" statement, which suggests that you might be using an older buggy WIEN2k version. What WIEN2k version are you using that gives that error? Also,

Re: [Wien] [SPAM?] RLO and SO for Cs based compound

My advice: I very much recommend using WIEN2k 18.2 for SO calculations.  I believe there were some serious spin orbit calculation bugs in WIEN2k 16.1.  If you want to know more about the 16.1 bugs in detail, check the WIEN2k updates list [1] and see what fixes were made in particular to

Re: [Wien] wien2k_18 [-lm warning]

That warning message which occurs in WIEN2k 18.2 (and 18.1) with the ifort compiler means the -lm flag should not come before the object (.o) files: username@computername:~$ cd $WIENROOT/SRC_cif2struct username@computername:~/WIEN2k/SRC_cif2struct$ tail -2 compile.msg ifort -o ./cif2struct 

Re: [Wien] Error in Hub-U calculation

I don't know for sure, but it might be that the /localscratch permission denied errors make the parallel calculations broken. To fix that, the cluster administer would probably have to give you file permission to use /localscratch or /localscratch would have to be changed to a directory that

Re: [Wien] Wien2k installation:siteconfig_lapw

hemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/ On 8/16/2018 5:30 AM, BUSHRA SABIR wrote: Prof Peter Blaha and Gavin abo, i am trying to install wien2k latest version 18.2, while installation i am facing problem. In command ./siteconfig_lapw i face error

Re: [Wien] Error in Fermi surface for GGA+U+SOC calculations

Does your structure for this SO+U case allow a shifted k-mesh [1]? If so, make sure during "x kgen" that you selected the non-shifted k-mesh as the XCrySDen website [2] says: "File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi surface creation. After several steps the

Re: [Wien] Regarding error message on using xcrysden with wien2k18.2

I don't know if the 2017 version of crystal (CRYSTAL17) [ http://www.crystal.unito.it/index.php ] works with XCrySDen.  You might need one of the older CRYSTAL-95/98/03/06 versions [ http://www.xcrysden.org/doc/crystal.html ]. If you have one of the older versions installed that works on your

Re: [Wien] calculation is not working.

-lxc and -lxcf03 tells the compiler's linker to use the LIBXC library files named libxc.a and libxcf03.a, respectively. As the error message says, it cannot find the libxc.a and libxcf03.a files. The path to the files set in LIBXC-LIBS of siteconfig might incorrect, or your installation of

Re: [Wien] Error in Fermi surface for GGA+U+SOC calculations

I tried the files you sent me. When I click on the "ErrorInfo" button, it gives me: At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen') Fortran runtime error: Bad integer for item 1 in list input Based on the XCrySDen mailing list post for that error at:

Re: [Wien] Problem in wien2k17 installation on remote server

In the SRC_lapw1/compile.msg that you sent, look at the error message: ld: cannot find -lmkl_lapack If you check the Intel mkl documentation [ https://software.intel.com/en-us/mkl-linux-developer-guide-listing-libraries-on-a-link-line ], it indicates for 64 bit that the lapack library flag

Re: [Wien] Problem in wien2k17 installation on remote server

The SRC_lapw1/compile.msg is fine now. If you don't have lapw0_mpi and lapw2_mpi, you need to check SRC_lapw0/compile.msg and SRC_lapw2/compile.msg, respectively, for errors. On 8/22/2018 8:42 AM, Lawal Mohammed wrote: Dear Gavin, Thank you very much for your help. After rerun

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

See comments below. here is correct inst configuration from attached struct file: This configuration is uddu and not udud. Right? The answer to the above question depends on how you define udud.  It is udud if you define it as follows. For the "instgen_lapw -ask" input and case.inst below,

Re: [Wien] Large klist file errors

I believe 100,000 k-points was the set limit: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15219.html On 8/24/2018 8:31 AM, Lukasz Plucinski wrote: Dear All, I tried 16 k-points (400x400) klist_band file, but I am getting errors, and together with these errors hundreds

Re: [Wien] Problem in wien2k17 installation on remote server

/* On Thursday, August 23, 2018, 8:18:34 PM GMT+8, Gavin Abo wrote: In WIEN2k 18.2, I have in siteconfig:    Libraries: F  FFTW options: -DFFTW3 -I/home/username/fftw3/include FFTW-LIBS:   -L/home/username/fftw3/lib -lfftw3 FFTW-PLIBS

Re: [Wien] a query about fold2Bloch

Regarding 2, fold2Bloch Guide [ https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide ] and Tutorial 1 [ https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms ] show that eigenvalues are Ry in case.f2b. Regarding 1, the ubs_dots.m [

Re: [Wien] Problem in wien2k17 installation on remote server

ifort: Command not found <- As it says, it cannot find ifort installed on your system.  When you installed ifort using install_GUI.sh (or install.sh), did it finish without errors [ https://software.intel.com/en-us/articles/intel-compilers-for-linux-and-mac-os-x-compiler-installation-help ]? 

Re: [Wien] Wien2k installation:siteconfig_lapw

RETURN to continue On 8/16/2018 10:02 PM, Gavin Abo wrote: It looks like you might have two different problems: 1) tcsh: bad interpreter: No such file or directory <- This usually indicates that tcsh is not installed.     - If using Ubuntu, try installing tcsh using: sudo apt install t

Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

Section "4.5.13 Nonlocal van der Waals functionals" on page 58 in the WIEN2k 18.2 usersguide [1] has the switch "-nlvdw". Is the switch "-innlvdw" in your command below okay? [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf On 8/17/2018 3:42 PM, Dr. K. C. Bhamu wrote:

Re: [Wien] Dense mesh calculation

From WIEN2k 18.2 UG page 126: WFFIL: standard option, writes wave functions to file case.vector (needed in lapw2) SUPWF: suppresses wave function calculation (faster for testing eigenvalues only) WFPRI: prints eigenvectors to case.output1 and writes case.vector (produces long outputs!) With

Re: [Wien] Problem in wien2k17 installation on remote server

In WIEN2k 18.2, I have in siteconfig:    Libraries: F  FFTW options: -DFFTW3 -I/home/username/fftw3/include FFTW-LIBS:   -L/home/username/fftw3/lib -lfftw3 FFTW-PLIBS: -lfftw3_mpi In my SRC_lapw0/compile.msg, I see: -DFFTW3

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

With instgen_lapw, you specify just ud or dn in that case as you have two nonequivalent positions.  Thus, only the one u and one d that you see in case.inst.  However, you have a multiplicity of 2 for each of the two nonequivalent positions.  So one of the nonequivalent Fe positions

Re: [Wien] dstart_mpi error

As the error message says, one possible cause is the connection being blocked by a firewall. Another possible cause is a ssh passwordless access problem: https://stackoverflow.com/questions/19565795/unable-to-execute-mpich2-on-multiple-machines-on-ubuntu-12-04-hydu-sock-connect Yet, another

Re: [Wien] dstart_mpi error

e mailto:physique.kar...@gmail.com>> wrote: *dear dr Gavin Abo* actually, the problem was solved by adding the hostname in the hosts file in all the nodes  and not only in the master node. now the calculation works very

Re: [Wien] Error

You should compile all programs again with siteconfig.  However, before you do that, you must change your compiler settings to target the correct architecture for your system. ifort -o ./nn struk.o variable_fields.o nn.o dirlat.o ord2.o reduce_alloc.o bvan.o  -O1 -FR -mp1 -w -prec_div -pc80

[Wien] Parallel compiler not updating WIEN2k_COMPILER

*Steps to reproduce possible siteconfig bug in WIEN2k 18.1:* username@computername:~/WIEN2k$ grep parallel WIEN2k_COMPILER parallel: username@computername:~/WIEN2k$ ./siteconfig ... Selection: O ... Selection: PO ... C   Parallel Compiler: ... Selection: C ... Parallel compiler=mpif90

[Wien] libxc lib lib64 workaround

In case others encounter the same problem with installing WIEN2k 18.1. Downloaded libxc-4.2.3.tar.gz from http://www.tddft.org/programs/libxc/download/ Put it in my home directory, then in a terminal did: username@computername:~/Desktop$ cd ~ username@computername:~$ ls libxc-4.2.3.tar.gz

Re: [Wien] Problem in wien2k17 installation on remote server

the compile message attached bellow. please help me On Wed, Aug 29, 2018 at 6:34 AM Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: ifort: Command not found <- As it says, it cannot find ifort installed on your system.  When you installed ifort using

Re: [Wien] Problem in wien2k17 installation on remote server

As I previously said, ilp64 is wrong, you should use lp64. Also, with the given information, I doubt anybody can help you. What BLAS and lapack libraries are you using as I don't see which ones you are using in your R_LIBS?  What are the compile.msg errors after your BLAS and lapack settings

Re: [Wien] Problem in wien2k17 installation on remote server

The compile.msg tells you exactly what is wrong: error: /opt/libopenblas: No such file or directory error: /opt/liblapack: No such file or directory Using those BLAS and lapack, I don't know.  Those might be operating systems package ones.  Maybe they are not installed [

Re: [Wien] Problem in wien2k17 installation on remote server

You need to install and use BLAS. I'm not as familiar with scalapack.  I believe that is only needed for a mpi parallel compile.  The mpi is useless for a single computer [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03793.html ,

Re: [Wien] Bandgap for NaCl and Ta2O5

Are you using ELPA?  WIEN2k 18.2 usersguide on page 129 says: "Note: When using ELPA for MPI-parallel computations EMAX does NOT determine the largest eigenvalue and is ignored. To increase the number of computed eigenvalues in that case you have to increase nband." Does it maybe need

Re: [Wien] Initialization for TiC

Do a directory listing of your WIEN2k installation directory? Does a non-zero nn file exist [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17699.html ], e.g.: ls -l /home/wangzm/soft/wien2k_13/nn If it does not exist, you need to compile WIEN2k to create it using

Re: [Wien] Fermi Surface Calculation with SO

Search the WIEN2k and XCrySDen mailing list archives at https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html http://www.democritos.it/pipermail/xcrysden/ as the topic came up in the past; just last month in the WIEN2k list it was reposted that XCrySDen's fermi surface

Re: [Wien] A problem with wien2wannier

Which WIEN2k and wien2wannier (w2w) version is that error from? Looks like it might be from WIEN2k 14.2 and w2w 1.0. Many changes to WIEN2k [1] and w2w [2] have been made since then (which fixed bugs that existed in the old versions).  Have you tried the latest WIEN2k 18.2 and w2w 2.0?

Re: [Wien] configuring parallel options using ssh

How are the several machines connected?  If the machines are connected using the currently typical 10/100 Mb/s, it is useless to do that [2].  As was mentioned before, you need either 1 Gb/s [3] or InfiniBand [4]. Are the machines setup to have common (NFS) filesystem [5,6]? The given

Re: [Wien] XCrysDen

I just tried and the xcrysden semishared binary package successfully ran on openSUSE 15.0 installed on a USB stick. So I would expect a full openSUSE install to be no different. The installation process was very similar to CentOS, Fedora, and Ubuntu [

Re: [Wien] GLLB Fermi-Energy

So, are you saying gllb.scf was generated by "save_lapw gllb"?  If so, the "save_lapw gllb" is the save performed after your step 1 below (corresponding to "save_lapw solid_GLLB" in [1]) or your step 2 below (corresponding to save blablabla in [1]). [1]

Re: [Wien] Wien2k_18

Was WIEN2k 17.1 previously installed on the same system?  If so, did you completely remove WIEN2k 17.1 or did you edit .bashrc (i.e., change the WIENROOT variable to point to version 18.1 instead then use a new terminal or reboot your system to properly reload the new .bashrc settings)? On

[Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

The FAQ page [ http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says you can also use special labels. Probably, if you set all equivalent atoms as nonequivalent atoms in StructGen using the special labels it will keep the 2x2x2 supercell that you see in XCrySDen. However,

Re: [Wien] Bug (for me anyway) with all parallel Makefile.orig

Did you notice in the siteconfig script of WIEN2k 18.1 how RP now only seems to be coded to work for gfortran.  For example lines 1334-1342: if ($FC == "gfortran") then     echo ""     echo "   Since you use gfortran you might need to specify additional libraries."     echo "   You have to

Re: [Wien] Error

No output is showing after using the command "grep -ie error compile.msg". This is regarding installation of Wien2k 17.1 version on a desktop PC having core i7 with ubuntu 16.04 operating system, fortran compiler ifort, math libraries MKL. Seems expected as your compile.msg below suggests

Re: [Wien] "bc: Command not found" - problem in Wien2k_18

Have you tried installing bc, the GNU Command Line Calculator [ https://software.opensuse.org/package/bc ]? I believe the openSUSE terminal command to install it is: sudo zypper install bc On 7/9/2018 5:21 AM, Dr. K. Balamurugan wrote: Dear Wien2k developer and users, I recently installed

Re: [Wien] wien2k 17.1 installation error on compiling lapw0

This may be because libxc was compiled with a different compiler (like gfortran) instead of with ifort, refer to the post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15222.html Note: Instead of libxc 3.0.0, if you prefer to use the newer version of libxc (4.0.3) [

Re: [Wien] Error while running the command ./siteconfig_lapw during installation of WIEN2k code

In the terminal, type the command [1]: locale Is LC_NUMERIC set to en_US.UTF-8?  If Linux is installed with a language other than English, the WIEN2k scripts like siteconfig_lapw sometimes don't run properly. The "if: Expression Syntax" can happen if one side of the operator in an if

Re: [Wien] Error after compilation

The ilp64 in your R_LIBS cannot be used for WIEN2k, you must use lp64 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08707.html ]. For composer 2017, you might also need "-assume nobuffered_io" in the O line [

Re: [Wien] Error during NMR calculations

The output below looks like it is from a *.error and case.dayfile.  While that is partially informative, it seems insufficient.  So I doubt anybody can help you with the given information.  I suggest you look further for additional error messages. Usually such an error is accompanied with a

Re: [Wien] error in calculation of eigen value

This looks like the WIEN2k 17.1 w2web bug reported before [1,2]. Are you using the fixed band.pl and scf.pl from the mailing list [3] or band.patch and scf.patch [4] for WIEN2k 17.1? [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html [2]

Re: [Wien] Help:GaAs-wannier functions

Did you add wannier90.x to the environmental PATH? [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05974.html ] There are different ways to do that in Linux.  Add it to the PATH in .bashrc, add it to a bin folder that is in the PATH, etc. For example, add it to $WIENROOT:

Re: [Wien] Error in Commandline: x lapw1 -band

That w2web error with gfortran is due to bugs in the band.pl and scf.pl files.  You need to apply the fixed files given in the mailing list archive [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-July/026651.html ,

Re: [Wien] To install WIEN2k

Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS): ubuntu@ubuntu:~$ lsb_release -a No LSB modules are available. Distributor ID:    Ubuntu Description:    Ubuntu 16.04.4 LTS Release:    16.04 Codename:    xenial ubuntu@ubuntu:~$ sudo add-apt-repository "deb

Re: [Wien] Magnetization axis, SOC, and rotation

Currently don't know if it is related, but topic sounds similar to the THETA and PHI I calculated before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06838.html ] and reciprocal vectors used for klist_band [

Re: [Wien] L2-main-QTL-B-error

There can be differences between the new and old scheme of setrmt_lapw.  To see what the differences are, try running setrmt_lapw for both the new and old scheme, then compare what the differences are.  For example, like in the post:

Re: [Wien] Change 1 atom in 2*2*2 hafnia supercell

Sounds fine to me, but keep in mind that if you change 1 inequivalent position in StructGen, it should also change all equivalent positions (seen in XCrySDen).  Say you have 1 inequivalent position that has 2 equivalent positions.  So if you change the 1 inequivalent, would be changing 3 atoms

Re: [Wien] Change 1 atom in 2*2*2 hafnia supercell

Thought of using "structeditor" (got to know from wien2k manual), terminal returns "command not found". In the terminal, do you see something like this: username@computername:~/wiendata/TiC$ structeditor structeditor: command not found To use structeditor, see section "9.28.1 Execution' on

Re: [Wien] LAPW2 error with spin orbit coupling

While I don't know the solution to that error, I can provide some comments. If I remember correctly, I think the "error during read" means one of two things.  Either the stoso.vectorsoup was partially written in the previous scf step or the stoso.vectorsoup was fully written but the lapw2

Re: [Wien] High accuracy calculations

Regarding the SupplMat-WIEN2k.pdf at https://molmod.ugent.be/deltacodesdft I could be wrong, but it seems to be referring to lnsmax and lmax in case.in1 and GMAX in case.in2 as seen in the WIEN2k usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. On

Re: [Wien] on patches to WIEN2k 17.1

If it helps, my list in a README file of many (perhaps, most) of the WIEN2k 17.1 fixes is at: https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 On 4/13/2018 3:13 AM, Hyungjun Lee wrote: Dear developers: Now I am using WIEN2k 17.1 and found that there are some patches to this

Re: [Wien] compiling error in lapw2

You may want to extract the original WIEN2k 17.1 l2main.F file from SRC_lapw2 of WIEN2k_17.1.tar. Apply l2main.patch to it.  If you do that, the addtinv.f and timeinv1.f files have to be added to SRC_lapw2 and lapw2Makefile.orig.patch must be applied as well. If you go to:

Re: [Wien] Attachement missing : Wien2k in parallel mode_error

The size limit as I recall applies to the entire email which includes text and attachments.  Usually, you can only send text to the list as images are typically too large. A solution to that can be to host the files somewhere else and provide a link to it.  There used to be a lot of sites you

Re: [Wien] Fwd: Wien2k in parallel mode_error.

It looks like the initialization finished okay in single mode as I see "init_lapw finished ok" in the image. The "PBS_NODEFILE: Undefined variable" indicates a problem with your parallel setup or an Linux environment setup issue. There might be a problem with how you setup your jobs file to

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more stable as I mentioned before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html ]. I would probably try the Update 2, Update 4, or try compiling with -O0 as Intel suggested on the webpage:

Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

It depends on what Linux distribution you are using. For example, if you are using Ubuntu, evince should be the default PostScript viewer [ https://help.ubuntu.com/community/Evince ].  If not installed, you should be able to install it with: sudo apt-get install evince If you are using

Re: [Wien] WIEN2k 17.1 Intel 18

If you use a bash shell, try in .bashrc [ https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542 ]: source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh intel64 If you use a csh shell, try in .cshrc: source

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Thanks, for the reply. I am using intel 2016. I did apply the patch get_nloat.patch in SRC_lapwso but I still have the same problem. Which 2016 ifort?  I haven't used Update 3 (16.0.3.210) but that version seemed particularly bad in mailing list posts probably because of the unformatted

Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the post [1] that you can use (or band.patch and scf.patch [5,6] at [7] could be used instead). If you choose to use the patch files.  The following is what I do. First, I go to [7].  I click on band.patch on the webpage, then

Re: [Wien] (no subject)

You need to add libopenblasp.so.0 to your Linux environment [ https://help.ubuntu.com/community/EnvironmentVariables ]. After installing WIEN2k with gfortran [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html ], I seem to recall having a similar error. If I recall

Re: [Wien] Installation with MPI and GNU compilers

Some comments: I haven't seen many mailing list posts about using a gfortran-based mpi.  That is probably because the clusters used for mpi are likely systems that cost something like $100k to $1 millon.  Those systems usually seem to be running Intel MPI.  So companies, computing centers,

Re: [Wien] Constrained DFT

e.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html On 3/3/2018 6:00 AM, karima Physique wrote: Thank you very much Prof. Gavin Abo I have another question about

Re: [Wien] Extra vertical lines in bandstructure in spaghetti

to? Thanks for your answer and your time Regards 2018-02-19 20:29 GMT-08:00 Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>>:     What did you change the data toler value to?  The 1.d-07 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html <h

Re: [Wien] Help: installation of Wannier90

For "make" (serial wannier90.x and parallel postw90.x versions), it looks like you need mpi installed. So try "make wannier" instead to build only the serial wannier90.x. Where did you run the "cp ./config/make.inc.ifort ./make.inc"?  Maybe it got executed in a different directory or

Re: [Wien] Constrained DFT

I think you mean case.in2 instead of case.inst. Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove 8.5 d valence electrons by reducing the total number of electrons from 176 to 167.5 [= 176 - 8.5] in

Re: [Wien] How to approximate the <I^2> value from wien2K

As far as I know, WIEN2k still does not include a package to calculate [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html ]. For WIEN2k calculations, I have seen calculated with the Gaspari-Gyorffy formula [ https://doi.org/10.1016/j.jallcom.2017.09.299

Re: [Wien] Fwd: wannier functions

wien2wannier in WIEN2k 16.1 might be old and buggy.  Trying to get the new versions of wien2wannier and Wannier90 working with WIEN2k 16.1 might be more challenging for you.  Thus, you might have better success in using WIEN2k 17.1, using wien2wannier from the GitHub repository [

Re: [Wien] Georg K. H. Madsen and Pavel Novak method

username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 'NiO.scf' 2 | head -2 | tail -1  NiO.scf::3DD001: 3D*  0.109619395 Ry [1] username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 'NiO.scf' 2 | tail -1  NiO.scf::3DD001: 3D* 

Re: [Wien] Xcrysden works for structure view, not for electron density display

After you click the "Calculate density with XCrysden" button, 1) the "Requires X-Windows system ... Calc" message appears immediately or 2) does the XCrySDen program open, the "Choose 2D/3D Density Plot" window appears (like that shown at http://www.xcrysden.org/doc/wien.html#__toc__6 ), then

Re: [Wien] error in running .machines file

[renwei@ln3%th2 ~]$ which mpirun /usr/local/mpi3/bin/mpirun *31 mpirun: Command not found.* Similar to the "manpath: command not found" and "libmpi.so.12 => not found" errors that you say are gone now, the mpirun seems to be installed okay on one of the nodes but it seems like it is not

Re: [Wien] High-spin, Low-spin calculations.

/wien@zeus.theochem.tuwien.ac.at/msg10483.html On 9/26/2018 9:51 PM, Dinesh Yadav wrote: Dear Gavin Abo,    Most of the thing I have understood except few thing, can you please suggest me, 1)  How can I write an occupation in the case.dmatup/dn files that gives the occupation I want ? 2) What

Re: [Wien] Procedure or steps to calculate phonon

Step 1: Install the DFT program; learn how to do scf calculations with unit cells, then supercells (with WIEN2k) [1].         - Phonon calculations use primitive cells [2]. Step 2: Research available phonon software (for WIEN2k) and decide which one you will use. - For

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

You likely need to use -lblas for libblas.so and -llapack for liblapack.so installed with "sudo yum install lapack-devel". A basic WIEN2k serial install with gfortran/cc on Fedora seems quite similar to Ubuntu [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html ,

Re: [Wien] question about submitting job to the queue

Your job script below seems to missing scripting to create a .machines file on the fly.  So parallel calculations won't work if a .machines file is not created according the FAQ [1] and WIEN2k 18.2 usersguide [2]. However, without a .machines file, the '-p' should be ignored by runsp, so it

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

Maybe try running siteconfig like for the first time by removing the WIEN2k_INSTALLDATE file in your WIEN2k install folder [1,2], for example in a terminal: [liveuser@localhost WIEN2k]$ rm WIEN2k_INSTALLDATE [liveuser@localhost WIEN2k]$ ./siteconfig Then, try selecting no for LIBXC like in

Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

What does "ls -al ~/.ssh/config" give you? That error is reproducible with Ubuntu 18.04.1 LTS: username@computername:~$ cat ~/.ssh/config Host * HostName 127.0.0.1 User username ForwardX11Trusted yes GatewayPorts yes GSSAPIAuthentication yes

Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

FYI, when I have followed the instructions for setting up ssh passwordless login using ssh-kgen given at the link below, it has always gone well for me: https://www.tecmint.com/ssh-passwordless-login-using-ssh-keygen-in-5-easy-steps/ First, you might want to check if you have the following

Re: [Wien] something about the soc

Type A should mean preserve symmetry, while Type B should be time inversion of the symmetry: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html On 10/29/2018 7:57 PM, 姜若诗 wrote: Could anyone

Re: [Wien] Thermoelectric properties

FYI, it is recommended to use the new version 2 of BoltzTraP (called BoltzTraP2): https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

Those gfortran warnings have been seen in symmetry [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17396.html ] and dstart [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17389.html ], which if I recall correctly were resolved by the fixes seen on the

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