[Wien] Error in Hub-U calculation

On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda wrote: Dear Developers and users I am in a trouble that I could not recover my problem yet. I tried  all of your suggestions. I am summarizing them below. 1. I finished runsp_lapw  -NI -p -ec 0.0001 correctly and saved the files.

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

Dear William Thank you. I got it.Prasad On Tuesday, July 31, 2018, 12:27:57 p.m. CST, William Lafargue-dit-Hauret wrote: case.vector* files are located into the SCRATCH directory. If you would like to redefine it for a specific job, you can add the option "-scratch directory_name"

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

case.vector* files are located into the SCRATCH directory. If you would like to redefine it for a specific job, you can add the option "-scratch directory_name" to the run_lapw command (Section 5.1.4 UG). Best, William Le 31/07/2018 à 20:16, prasad jayasena a écrit : Dear William Thank

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

Dear William Thank you. The calculation is running now. Hope it will finish smoothly Is there a way to set this vector files to generate in the proper place instead of in the working directory? (Or to set DOS to get the files from working directory?) Thank you again for the prompt reply

Re: [Wien] Error in DOS calculation with WIEN2k 17.1

Dear Prasad, case.vectorup/dn must be present in the scratch directory, not in the working directory. Best, William Le 31/07/2018 à 19:55, prasad jayasena a écrit : Dear developers and users I am using wien2k 17.1 version. I recently completed scf calculation without any error

[Wien] Error in DOS calculation with WIEN2k 17.1

Dear developers and users I am using wien2k 17.1 version. I recently completed scf calculation without any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am getting the following error. running in single mode

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

Re: [Wien] Error

20.07.2018 10:36, Subhasis Panda wrote: As suggested by you, we checked for the nn directory in Wienroot & it was not there. So we copy it from SRC_nn. Then ls - l command show read write option but not excution option (x). So by chmod +x we make it excutable option. Then from w2web 

Re: [Wien] Error

Dear Sir, As suggested by you, we checked for the nn directory in Wienroot & it was not there. So we copy it from SRC_nn. Then ls - l command show read write option but not excution option (x). So by chmod +x we make it excutable option. Then from w2web initialize caln following errors are

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] Error

Dear sir, 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. I have another problem. I have successfully

Re: [Wien] Error

Use "grep -ie error compile.msg"; what you included are not errors On Sat, Jul 7, 2018, 11:32 Subhasis Panda wrote: > Dear Sir, > > As suggested by you errors from the compile.msg are as follows.. Kindly > suggest me what to do now to fix it. > > rm -f struk.o variable_fields.o nn.o dirlat.o

Re: [Wien] Error

Dear Sir, As suggested by you errors from the compile.msg are as follows.. Kindly suggest me what to do now to fix it. rm -f struk.o variable_fields.o nn.o dirlat.o ord2.o reduce_alloc.o bvan.o struk.P variable_fields.P nn.P dirlat.P ord2.P reduce_alloc.P bvan.P nn.prj dirlat.prj ord2.prj

Re: [Wien] Error

The problem clearly says: nn not found. Most likely, the installation (compilation) did NOT work properly. Check for the presence of/home/anupriya/WIEN2k_17.1/nn if it does not exist, cd SRC_nn; cat compile.msgand check for errors. Am 05.07.2018 um 08:36 schrieb Subhasis Panda:

[Wien] Error

Dear All, I have installed Wien2k 17.1 version on a desktop PC having core i7 with ubuntu 16.04 operating system, fortran compiler ifort, math libraries MKL. When I was generating the structure of any material, RMT is not calculated automatically. Again if I am giving RMT manually and during

[Wien] Error in supercell creation

Dear developers and users I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for predicting the work function. However I ended up with an error. Can someone suggest me a way to do it please.  Fatal Error occured:  Unknown lattice type: CYZ Thank you

Re: [Wien] error in running .machines file

At least on our SLURM system, mpirun is not supported and you have to use srun instead. In siteconfig, there is even an option "ifort + slurm"; why not trying to use these defaults ? Am 29.06.2018 um 00:23 schrieb venkatesh chandragiri: Dear Wien2k users, I have forwarded the suggestions

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] error in running .machines file

You will need to talk more to your sysadmin (maybe show this email). The simple one is the line *31 mpirun: Command not found.* This means what it says -- mpirun is not in your PATH and/or some other command is needed. This is being set in $WIENROOT/mpirun. The other one *32 setrlimit():

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 Hub-U calculation

Did you try to add "-s lapw1" in your command line dedicated to the DFT+U calculation ? Remove any *dmat* files before. W. Le 26/06/2018 à 22:46, shaymlal dayananda a écrit : Dear William It is a error (messed up with another case.dayfile ) in the mail when I copy the day file to the mail,

Re: [Wien] Error in Hub-U calculation

Dear William It is a error (messed up with another case.dayfile ) in the mail when I copy the day file to the mail, other than that , the problem and the errors are the same. Thank youDaya ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Error in Hub-U calculation

Hi, I noticed in your dayfile your filenames and directory name are inconsistent. -- case.dayfile is ; Calculating *U3O8-8.5-5000* in /scratch/WIEN2k17/*UB-8.5-5000* on gra144 with PID 28448 ... -- William Le 26/06/2018 à 21:29, shaymlal dayananda a écrit : Dear Prof.

[Wien] Error in Hub-U calculation

Dear Prof.Blaha This is a reply to my original question https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But I couldn't directly send the reply because it went for moderator approval two times and didn't appear in the mailing list. So I am sending this as a new mail.

Re: [Wien] error in hub-U

Now you copied the error message and then everything is clear: There is a problem in orb with the energy files, when switching from a sequential to a parallel calculation. In wien17.1 when you have a case.dmat* file, you also need case.energyup/dn or with -p a case.eneregyup_1 file. This

Re: [Wien] error in hub-U

Dear Prof. Blaha and Gavin Thank you for your valuable comments. I followed them but I am not successful yet.>I am copying case.inorb and case.indmc here. In my system there are two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells. Please let me know if there are

Re: [Wien] Error in hub-U calculation

Let me add something to that: If I remember correctly, if there is a problem with either the inorb or indm(c) files, I believe there is typically a forrtl error produced in the standard error/output.  The forrtl error is usually helpful for narrow down what particular problem the input file

[Wien] error in hub-U

Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with

Re: [Wien] Error in hub-U calculation

Probably you have wrong/inconsistent case.inorb and case.indm files (why do you have both indm and indmc ?? You should have just one file depending on inversion or no-inversion). Make sure they set the same density matrices. Eventually remove *dmat* and rerun. Am 20.06.2018 um 01:52 schrieb

[Wien] Error in hub-U calculation

Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with

Re: [Wien] error in running .machines file

The "ssh cn308 ldd $WIENROOT/lapw0_mpi" is finding files for your ifort installation like /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_scalapack_lp64.so just fine.  So your environmental variables seem to be setup and working fine on both nodes.  It looks like the

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

cd $WIENROOT edit parallele_options and setUSE_REMOTE and MPI_REMOTE to zero. Then there is no ssh anymore. (But you can use only one node for k-parallel) Regards Am 16.06.2018 um 12:02 schrieb venkatesh chandragiri: Dear Prof. Gavin, I am using slurm based environment for running the

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

Gavin has already answered in large part, but let me add a little. You have two questions/issues which are probably unrelated: *** 1) Is my ssh working? I suggest that you test this by itself, for instance by running "ssh othernode" from your head node, and also execute some simple commands that

Re: [Wien] error in running .machines file

As pointed in my mail I kept all the variable paths to bashrc file as well as in the jobscript file. You didn't mention you were using a job script.  I assumed you weren't.  That may be important.  Some queue systems require a flag in the job script to export the environmental variables

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

If I understand you email correctly, the lines "/THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared libraries: libmpifort.so.12: cannot open shared object file: No such file or directory /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared libraries:

Re: [Wien] error in running .machines file

Dear wien2k users, I forgot to mention in my earlier mail that I have already have .ssh folder in the server where wien2k installed and already copied the key in the id_rsa.pub file to authorized_keys file . But I don't know why the second error (when I used .machines file without lapw0 line)

[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"

The libimf.a & libimf.so will not be were you installed WIEN2k.  Those two files should be were the Intel Fortran compiler was installed, because they should come with the ifort program. If ifort was already installed by the manager(s) of your cluster (i.e., administrators, help desk team, or

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

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

I believe the __libm_sse2_sincos symbol is defined in the files called libimf.a or libimf.so.  If the Intel Fortran compiler is installed in the default location, then both of those files are usually in the /opt/intel/lib/intel64 directory on a 64 bit system. Do those two files exist on your

[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] Error in lapw1/2.error file, that does not stop running

Refer to the previous post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08969.html On 5/31/2018 11:51 AM, Luc Fruchter wrote: Hi, While running a case, I have noticed that the lapw1/2.error file is not empty, and contains 'Error in lapw1/2'. However, this does NOT stop

[Wien] Error in lapw1/2.error file, that does not stop running

Hi, While running a case, I have noticed that the lapw1/2.error file is not empty, and contains 'Error in lapw1/2'. However, this does NOT stop the case. Could this be related to the parallel mode that I use ? Indeed, I have noticed that this did not happen in the preceding similar case

Re: [Wien] error in symmetry step (not seen by sgroup)

Probably the same change should be made there. One problem: It could be that for some weired structures this lower tol value leads to other problems On 05/17/2018 10:59 AM, Gavin Abo wrote: In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change

Re: [Wien] error in symmetry step (not seen by sgroup)

In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change need to be made too?  Thanks in advance. On 5/15/2018 11:43 AM, Peter Blaha wrote: Of course the error occurs always, also when running   x symmetry. In init_lapw in batch mode, the error is

Re: [Wien] error in symmetry step (not seen by sgroup)

;]    Gesendet: Dienstag, 15. Mai 2018 15:20    An: w...@zeus.theochem.tuwien.ac.a    mailto:wien@zeus.theoch     Betreff: [Wien] error in symmetry step (not seen by sgroup)    Dear Wien2k Users Developers,    I have a strange problem with the symmetry step (during

Re: [Wien] error in symmetry step (not seen by sgroup)

s.theochem.tuwien.ac.at <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Bartek Wiendlocha [bwiendlo...@tlen.pl <mailto:bwiendlo...@tlen.pl>] Gesendet: Dienstag, 15. Mai 2018 15:20 An: wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at> Betref

Re: [Wien] error in symmetry step (not seen by sgroup)

sics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Bartek > Wiendlocha [bwiendlo...@tlen.pl] > Gesendet: Dienstag, 15. Mai 2018 15:20 > An: wien@zeus.theochem.tuwien.ac.at > Betreff: [Wi

Re: [Wien] error in symmetry step (not seen by sgroup)

87 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Bartek Wiendlocha [bwiendlo...@tlen.pl] Gesendet: Dienstag, 15. Mai 2018 15:20 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] error in symmetry step (not seen by sgroup) Dear Wi

[Wien] error in symmetry step (not seen by sgroup)

Dear Wien2k Users Developers, I have a strange problem with the symmetry step (during the initialization procedure), seems not to be reported to the mailing list before. My original system was rather a big one, so I created a smaller struct file to track the error (attached). Struct file

Re: [Wien] Error in structure file of a cubic NiTiSn generated by calLa_Pre program

I've never used calLa_Pre. Apparently your lattice has fcc structure and this program does not take this into account. It is either a programming error or an improper use of the program. PS: Take the volume which calLa_Pre prints (352.8832 for 1 GPa), multiply by four and take the

[Wien] Error in structure file of a cubic NiTiSn generated by calLa_Pre program

Dear Wien2k developers and users I have optimized the lattice geometry of a cubic NiTiSn half-Heusler alloys by using both BPE-GGA and SCAN functionals. After obtaining the EOS I had generated structure files at different pressure values in the range from 1 to 15 GPa. The generated lattice

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 ,

[Wien] Error in Commandline: x lapw1 -band

During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x lapw1 -band * Program input is: *""* At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c') Fortran runtime error: End of file 0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io

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]

[Wien] error in calculation of eigen value

My version is 7.1 During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x lapw1 -band * Program input is: *""* At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c') Fortran runtime error: End of file 0.003u 0.000s 0:00.00 0.0%

Re: [Wien] Error in dstart phase

What Intel Fortran version did you use to compile WIEN2k (e.g., terminal command: ifort -v)?  What serial compiler settings did you use to build dstart in single mode (e.g., terminal command: cat $WIENROOT/WIEN2k_OPTIONS)? There is a higher chance that the error is caused by a broken version

[Wien] Error in dstart phase

Dear users, I am running Wien under fortran compiler. The purpose of my calculations is to have the vibration modes of PbBr4 (1D chain).To do so, I generated, using the Phonopy program, 30 supercells starting from the PbBr4.struct. The problem is that I did not achieve the initialization. After

Re: [Wien] Error in First SCF cycle

If you're still using some version of composer 2017 as was mentioned previously [1], the "input statement requires too much data" error might be due the Intel compiler version that you are using. You might try googling or searching the Intel forum as that seems to be a known issue with some of

Re: [Wien] Error in First SCF cycle

Almost certainly lapw1 failed. When you have an error, you should always do: 1) cat *.error 2) Look at the end of the relevant output files. Without other information I doubt that anyone can say more, there are many possibilities. On Thu, Jan 25, 2018 at 9:37 AM, mostefa djermouni

[Wien] Error in First SCF cycle

Dear Peter BLAHA and WIEN2K users, I have 80-atoms calculation and after the first cycle of SCF, I got this error :  LAPW0 END  LAPW1 END  LAPW1 END forrtl: severe (67): input statement requires too much data, unit 10, file /home/mostefa/WIEN2k/NOURIA/PFN_17.1/PFN_SCF/PFN/./PFN.vectorup Image 

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

Dear Prof. Blaha and Mr. Gavin Abo, Thank you very much for all the suggestions. I uninstalled the csh from the system and the pre installed tcsh (tcsh 6.18.01 (Astron) 2012-02-14 (x86_64-unknown-linux)) worked fine to fix the problem (If: Expression Systex) with the command ./siteconfig_lapw.

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

I tested siteconfig_lapw on a live USB stick [ http://www.democritos.it/pipermail/xcrysden/2017-December/001902.html ]. Does pwd return the location of where WIEN2k was installed? ubuntu@ubuntu:~$ cd $WIENROOT ubuntu@ubuntu:~/WIEN2k$ pwd /home/ubuntu/WIEN2k Does the WIEN2k_INSTALLDATE file

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

Try to replace in the first line of siteconfig_lapw the "csh" with "tcsh" On 01/23/2018 11:16 AM, Sourav Dey wrote: Dear Prof. Peter Blaha,    I have already installed tcsh in Ubuntu.  When I typed the command "tcsh --version" to know the version of tcsh I am using, it says the following.

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

Dear Prof. Peter Blaha, I have already installed tcsh in Ubuntu. When I typed the command "tcsh --version" to know the version of tcsh I am using, it says the following. tcsh 6.18.01 (Astron) 2012-02-14 (x86_64-unknown-linux) options wide,nls,dl,al,kan,rh,nd,color,filec When I typed the

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

Maybe a problem with your csh. On most, but not at all systems by now the csh and the tcsh are the same. Maybe not on your system. What do you get with: csh --version tcsh --version Eventually use (install ?) tcsh instead of csh. On 01/23/2018 05:22 AM, Sourav Dey wrote: Dear MrGavin

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

Dear MrGavin Abo, Thank you for your suggestions. As per your guidelines, I have set the LC_NUMERIC=en_US.UTF-8 in the locale settings. If I type locale from terminal now, it shows the following. LANG=en_US.UTF-8 LANGUAGE=en_US.UTF-8 LC_CTYPE="en_US.UTF-8" LC_NUMERIC=en_US.UTF-8

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 [

[Wien] Error after compilation

Dear Peter BLAHA and Wien2k users, I have Linux Debian 9 architecture with ifort: composer 2017 and i7 7700 possessor. I did my compilation  without error message, After calculation of GaAs example I get this error:  LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred forrtl:

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

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

Dear Prof. Blaha and Prof. Schwarz, I have downloaded the WIEN2k 17.1 code and am trying to install it in a Ununtu 16.04 LTS version desktop. The hardware configuration is : intel i5 quadcore processor, 1TB hardisk and 8 GB RAM. I have installed gfortran compiler and csh in Ubuntu. I am getting

Re: [Wien] ** Error in Parallel lapw0 ** lapw0 STOPPED at Thu Dec 28 09:09:44 EET 2017 ** check ERROR FILES!

The message indicates a problem occurred in lapw0.  Beyond that, there is not enough information to help. As the message says, you have to check the ERROR FILES (cat *.error) for any additional error information. You should also check the standard output in the terminal, or if you are using

[Wien] ** Error in Parallel lapw0 ** lapw0 STOPPED at Thu Dec 28 09:09:44 EET 2017 ** check ERROR FILES!

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Re: [Wien] error using SUM in case.int

thank you for you replt, i used cgrace, it worked On Sat, Dec 16, 2017 at 7:27 PM, Gavin Abo wrote: > After running "x tetra", did you run "dosplot2_lapw -i" (see section > 5.10.5 dosplot2_lapw [1]) or "Cgrace_dos_lapw" (see section 5.10.6 > Cgrace_lapw, Cgrace_conf_lapw

Re: [Wien] error using SUM in case.int

After running "x tetra", did you run "dosplot2_lapw -i" (see section 5.10.5 dosplot2_lapw [1]) or "Cgrace_dos_lapw" (see section 5.10.6 Cgrace_lapw, Cgrace_conf_lapw and Cgrace_dos_lapw [1]) in a terminal while in the case directory? On the other hand, there is no mention of SUM-DOS option

[Wien] error using SUM in case.int

Greetings Wien2k users, I would like to sum the total DOS of all atoms present in the cell of a certain element, or just to sum say eg and teg orbitals. I modified the case.int so as to put : e.g. SUM: 1 2 1 2 run tetra but the plot does not show up for some reason. How it is done ? --

[Wien] Error During NMR Calculations

Dear Professor Peter Blaha, I am using WIEN2k 17.1 version to compute the NMR chemical shifts of a compound. All part of calculations has completed and I also got case.outputnmt_integ file but there were not written the final NMR chemical shifts at the end of the file. I got this error: [1]

Re: [Wien] Error in LAPW2

In your .bashrc, you can see: export SCRATCH=/home/mmk/WIEN2k/lapw If you want to store the scratch files in the case directory itself, change it to [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html ,

[Wien] Error in LAPW2

Dear All We are getting the following error when we are doing SCF calculations for large molecules but for smaller compounds it is fine. Error in LAPW2 'LAPW2' - can't open unit: 10 'LAPW2' -filename: /case.vector 'LAPW2' - status: unknown form: unformatted

[Wien] Error while executing "x wplot -wf 1" command for wannier functions for GaAs

Dear Wien2k users, I am getting the following error while running the above command for wannier functions. Please tell me where I am wrong. forrtl: severe (39): error during read, unit 32, file /home/ramu/Rambabu/WIEN/GaAs/WANN/WANN.chk Image PC

Re: [Wien] error in dstart

Seems a bit odd.  Usually, if you see that error, it first occurs earlier during initialization (i.e., dstart in init_lapw) or during a lapw step during the scf calculation [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html ]. It depends a bit on how you configure

[Wien] error in dstart

Dear All While running a band structure calculation, I got the following error: *dstart: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory* Could someone help me to resolve this issue? Thanks and Regards Muralikrishna M

Re: [Wien] error

As the error message tells you, it cannot find the dstart executable file.  Either you need to compile to create the file with siteconfig, fix the WIENROOT (and/or PATH) variables in your .bashrc, or try the pre-compiled executables (WIEN2k_17.1_executables.tar.gz).

[Wien] error

Hi all, I am a new Wien2k user. I got this error by initialize calc. "/home/maslan/WIENROOT/dstart : Command not found" how can I solve this problem. Thanks. Metin Aslan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Error related to nlvdw calculations

Dear Dr. Fabien Tran and Peter Blaha, Thank you very much for your kind of help. The problem is solved by expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package. Best regards, Jiawei From: Jiawei Zhang Sent: Wednesday, September 13, 2017 10:38

Re: [Wien] Error related to nlvdw calculations

wei Zhang <jiaweizh...@chem.au.dk> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: "Wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Error related to nlvdw calculations Dear WIEN2k developers and users, I

Re: [Wien] Error related to nlvdw calculations

WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: "Wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including th

Re: [Wien] Error related to nlvdw calculations

: Jiawei Zhang <jiaweizh...@chem.au.dk> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: "Wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Error related to nlvdw calculations Dear WIEN2k developers

[Wien] Error related to nlvdw calculations

Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the

Re: [Wien] Error in WIENNCM running in parallel mode

Dear Gavin, Thank you for the helpful link! I think that's the bug! Indeed I have fixed a bug of wienncm by modifying the lines related to block size in zhcgst.f (SRC_lapw1), but here is one more... It seems to me WIENncm is really out-of-dated, and there are quite a few bugs to be fixed. I am

Re: [Wien] Error in WIENNCM running in parallel mode

Sorry, I currently don't know the answer to your question.  Maybe someone else does. I don't know what version of WIEN2k that the WIENncm was branched and then modified from or what the last WIEN2k version it was kept up to date with. The WIENncm page [

Re: [Wien] Error in WIENNCM running in parallel mode

Dear Gavin, Thank you for your prompt replay. I have checked that energy_1 has been properly generated. The lapw2.error says: 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! I have generated the k mesh using initncm, and set the total number of k

Re: [Wien] Error in WIENNCM running in parallel mode

You might try checking the lapw2.error file. Does it show a problem with the case.energy_1 file like in the post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html If you have that same error, it might be that lapw1 failed in generating the case.energy_1.  There

[Wien] Error in WIENNCM running in parallel mode

Dear Wien2k/Wienncm users and developers, I am learning to use wienncm to run some noncollinear-magnetism calculations. I have compiled the code without any error report, and the code runs well in serial mode. But if I run the same calculation in parallel mode, the calculation is always aborted

Re: [Wien] Error in Parallel HF

On Wednesday 2017-08-02 11:14, AL RAHAL AL ORABI, Rabih wrote: > > Date: Wed, 2 Aug 2017 11:14:04 >> From: "AL RAHAL AL ORABI, Rabih" <rabih.or...@solvay.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> T

Re: [Wien] Error in Parallel HF

:14:04 From: "AL RAHAL AL ORABI, Rabih" <rabih.or...@solvay.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Error in Parallel HF Dear Prof Blaha and Wien2k Users, I am trying to do a fuul Hybrid

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