[Wien] error

dear wien2k users I am  using wien2k 14 in ubuntu 16.04  and when I run optimisation,  , I am getting the errors . I could not solve this problem.please help me STOP DSTART ENDS 12.3u 0.0s 0:12.49 98.9% 0+0k 0+560io 0pf+0w STOP DSTART ENDS 13.1u 0.0s 0:13.17 99.8% 0+0k 0+576io 0pf+0w running dst

Re: [Wien] error

It looks like either clmextrapol failed or lapw0. More specific information may be in *.error (e.g. cat *.error) or by reading the appropriate lapw0.output0* and similar, looking at the end. Please see the mailing list instructions for what is needed, e.g. your struct file. However, you are using

[Wien] error in hybrid functional calculations

Dear Wien2k developers?? I want to ask a question about the calculation error of hybrid functional by email. I am very sorry that I wrote the wrong name of the question. It appeared in "How to select the appropriate nband in hybrid functionals calculations" (http://zeus.theochem.tuwien.ac.at/p

Re: [Wien] Error while doing AfM calculation

Of course we cannot correct your input file without any details. It might be that your struct file for an AFM setup is wrong too. I suggest that you do a normal spinpolarized calculation (runsp_lapw). Make sure that your case.insp file is properly initialized. You should run instgen -ask   BE

[Wien] Error while doing AfM calculation

sir Iam using wien2k 19.2 in my ubuntu system.while running scf calculation for3 atom system AFM, iam getting the following error stop error #10 0x #9 0x55eac48ddf09 #8 0x1470ab12dbf6 #7 0x55eac48ddede #6 0x55eac48dfc98 #5 0x1470aba28379 #4 0x1470aba26e9a #3 0x

Re: [Wien] error in wien2k

Several Points: a) Please read http://www.wien2k.at/reg_user/mailing_list/ for information on what type of information is needed before you make a post. For certain you have not provided enough. b) The error being reported is correct (albeit with a spelling error). You probably have overlapping a

[Wien] error in wien2k

Sir, I am using Wien2k19.2 in my workstation with ubuntu os and when i try to generate the structure by generating template and giving the lattice parameters manually and then run initialiastion, i am getting the following error next is setrmt next is nn STOP NN ENDS specify nn-bondle

Re: [Wien] error in hf+so calculaions

On page 127 of the WIEN2k 19.1/19.2 UG [1] under section "7.6.2 Input" for case.inhf, I see: gmax=6 can eventually represent a good compromise between computational time and accuracy. If it were my calculation, I would start with using the gmax=6 in case.inhf following that advice and only l

Re: [Wien] error in hf+so calculaions

Dear Prof. Gavin Abo Thanks a lot for your kind help. However, I removed all files from the case directory and started with structure file with no warning . I use wien2k_19.1 complied with gfortran in parallel. I used gmax = 16 in inhf and in2 files. In init_hf step The k-mesh was not redused with

Re: [Wien] error in hf+so calculaions

I have encountered the "gmax in case.inhf larger than gmax in case.in2" before.  Though, in my case, it was for case.in2c in cycle 1 of the scf that the error occurred instead of case.in2. In my case, it happened during a sloppy NiO calculation because gmax was 12 in NiO.in2c but I had put gma

[Wien] error in hf+so calculaions

Dear wien2k team and users I successfully ran pbe calculatins then, I initiate so and I ran so later I initiate hf and I ran hf+so calculations this returns: " STOP error: gmax in case.inhf larger than gmax in case.in2 [1]    Done  ( cd $PWD; $t $exe ${def}_${loop}.de

Re: [Wien] Error in MPI run

For sure your script is not ok. Most likely you should take the slurm batch file from our website (faq page) as basis. --- Please check the created .machines file You do not have a line: lapw0: host:xx where xx is number of cores, . Therefore the message: lapw0 n

Re: [Wien] Error in MPI run

You misread my email, I said "it is not exported by openmpi". You should look at, for instance, https://edu.itp.phys.ethz.ch/hs12/programming_techniques/openmpi.pdf . WARNING: I just pulled that from the web and it may be completely wrong for you. However, I do know that this can be an issue (or wa

[Wien] Error in MPI run

Leila Mollabashi Dear Prof. Laurence Marks Thank you for your kindly reply. >Presumably you have not exported WIENROOT when you started your job, and/or it is not exported by openmpi. Check how to use mpi on your system including exporting PATH. Since I have config WIEN2k correctly the WIENRO

Re: [Wien] Error in MPI run

Almost certainly the issue is in the error messages. For the remote casd: "bash: lapw0: command not found" Presumably you have not exported WIENROOT when you started your job, and/or it is not exported by openmpi. Check how to use mpi on your system including exporting PATH. ___ For the manual

[Wien] Error in MPI run

Dear Wien2k users, I have a problem with MPI parallelization while I have compiled the code with no error. The v19.2 version of WIEN2k has been compiled with ifort, cc and openmpi. The mkl and FFTW libraries were also used. On the SLURM queue cluster I can run with the k-point parallel mode. But I

Re: [Wien] Error in parallel LAPW2

Below, you mention you are using Intel 2018.5.274. Don't know if it helps or not, but what is the file size of the case.vector_1 for the failed case (+10) compared to the working ones (-10, -5, 0, 5)? There is this Intel post: https://community.intel.com/t5/Intel-Fortran-Compiler/IO-error-67

Re: [Wien] Error in parallel LAPW2

The "almost zero" can be ignored. The "restart" is suspicious. Without more information it is impossible to say more. You are not providing enough for anyone to do more than guess. On Sat, Mar 27, 2021 at 1:29 PM Anupriya Nyayban wrote: > Dear Prof. Marks, Fecher and Gavin > > ,Thanks a lot fo

Re: [Wien] Error in parallel LAPW2

Dear Prof. Marks, Fecher and Gavin ,Thanks a lot for your valuable additional comments and help!! I have checked the dayfile and case.output2 file but am not able to find any clue about why the program has been stopped in my case. I have attached the dayfile below. Yes, you are correct. P-1 is o

Re: [Wien] Error in LAPW2

Before you try further with the +10 volume, I'd check if the other volumes are ok. grepline :ene '*scf' 1 gives you the last energy of all scf calculations. Check the energies of the other volumes. Do you see a "minimum" ?? If you see a minimum, forget about +10, but instead do 2 or 3 more ca

Re: [Wien] Error in LAPW2

in.tmp is a temporary file in many scripts: grep in.tmp $WIENROOT/*_lapw Such a message may happen as follow up if lapw2 fails. But it is not the origin of the problem. Am 27.03.2021 um 11:11 schrieb pboulet: Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in

Re: [Wien] Error in LAPW2

Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in .tmp’? If so, the ‘case’ variable is ill-defined. So sed is probably not acting on the proper file. Best, Pascal Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY Uni

Re: [Wien] Error in LAPW2

As the message says, did you check lapw2.error? You should also check other errors (cat *.error). Find the program that crashed and look at its output, particularly the end, and the ones before it. It is hard to know the exact reason based upon what you report. _ Professor Laurence Marks "Res

[Wien] Error in LAPW2

Dear Sir/Ma'am, Greetings! After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118, 28344 (2014)), in 140th cycle it is showing following error: sed: can't read s/\/$//: No such file or directory LAPW2 - Error. Check file lapw2.error cp: cannot stat '.in.tmp': No such file or dire

Re: [Wien] Error in parallel LAPW2

EN2k users Betreff: Re: [Wien] Error in parallel LAPW2 I took your file and initialized it, admittedly with a slightly different mixer. I had no problems, so it is hard to guess what your problem is. You need to look in *dayfile*, the output of the run (e.g. email if it was a remote job) or similar.

Re: [Wien] Error in parallel LAPW2

I took your file and initialized it, admittedly with a slightly different mixer. I had no problems, so it is hard to guess what your problem is. You need to look in *dayfile*, the output of the run (e.g. email if it was a remote job) or similar. Also look in the relevant case.output* for something

Re: [Wien] Error in parallel LAPW2

Refer to [1], I don't know if your particular Intel 2018.5.274 compiler is causing that error, but you may want to try a different Intel compiler version or a different compiler (e.g., gfortran, or oneAPI [2,3]) if your able to do so. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwie

Re: [Wien] Error in parallel LAPW2

Dear Prof. Blaha, Previously, I have followed the steps as: deleted the case.struct file copied the struct file for +10 as case.struct x dstart run_lapw -I -fc 10.0 -p And, I have got the message as "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1" a

Re: [Wien] Error in parallel LAPW2

I don't know what you have done. My suggestion: Create a new directory, copy the +10 structfile into this directory (and rename it to dirname.struct) init -b -numk run -p -fc 10 If this does not work, post this struct file. Am 25.03.2021 um 08:04 schrieb Anupriya Nyayban: Dear Prof. Bla

Re: [Wien] Error in parallel LAPW2

Dear Prof. Blaha, Thank you very much for the help!! First, I have activated both min and run_lapw in optimize.job to find the energy of the relaxed one, and could realize the serious mistake now. Second, yes, the calculation crashes in the first cycle for +10. Third, I have run x dstart, run_

Re: [Wien] Error in parallel LAPW2

Did you activate both lines (min... and run_lapw ...) ??? Why would one do this ? Did the calculation for +10 crash in the first/second cycle, or much later ? Presumable you still have the +10 struct file set as current struct file. Create a new start density using dstart and run again thi

Re: [Wien] Error in parallel LAPW2

Dear experts and users, In addition to the above information, I want to mention that commands used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 respectively. The energy versus volume graph (fitted to

Re: [Wien] Error in 2nd iteration

Dear Prof. Blaha & all, I may have solved the problem by following the FAQ on the wien2k website. I have reduced the mixing parameter to 0.05 & have changed the scheme to PRATT. It has already run for 3 cycles without showing any error. As advised in FAQ I will change the

Re: [Wien] Error in 2nd iteration

20.03.2021 20:49, Peter Blaha пишет: I checked the files you sent in the large emails. ... Did you run a normal GGA calculation first ?? GGA with 10kp in FBZ does not show any error for three iterations in my computer. So, yes: give us the details with which we can repeat the error. Best

Re: [Wien] Error in 2nd iteration

Dear Prof. Blaha, I was trying to simulate the voltage for the reaction LiCrTiO4 to Li2CrTiO4. I did GGA+U (with U for both Cr & Ti). However, I did not achieve the desired voltage. The voltage is coming out to be ~1 V using GGA+U while the experimental value is 1.4-1.5 V. In

Re: [Wien] Error in 2nd iteration

I checked the files you sent in the large emails. This is NOT a B3LYB calculation  (I was curious anyway because of the large cell) The scf1up file shows; LDA+U potential   added for atom type  9 L=  2 spin up and all other TM atoms. So what are you really doing ?? Did you run a normal

Re: [Wien] Error in 2nd iteration

I doubt that anyone can give you a sensible answer without more information, for instance kmesh, RKMAX, sp or not, AFM or FM. which W2k version, is it B3LYP GGA or hybrid? Addendum. This looks like a slightly disordered spinel. Why P1, almost certainly that is wrong. On Sat, Mar 20, 2021 at 6:20

[Wien] Error in 2nd iteration

Dear Wien2k users, I am running a simulation on a compound (str file attached) with B3LYP. It shows error (as given below) at the 2nd cycle of the iteration 'SELECT' - no energy limits found for atom 10 L= 0 'SELECT' - E-bottom -1.47145 E-top -200.0 I am attaching the struct file here

[Wien] Error in parallel LAPW2

Dear experts and users, I was calculating the volume optimization in parallel (with 8 cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration

Re: [Wien] Error in paralel Lapw1

08.02.2021 14:24, Murat Aycibin wrote: I took smaller k value 12 in 5x5x3 grid(100 k points i defined). I got the same mistake. I have computer which has 64 GB Ramand i have 16 core (intel xeon processes). My machine file is 03 Feb 2021 02:03:56 -0800, Murat Aycibin wrote: > i have done initia

Re: [Wien] Error in paralel Lapw1

You might also check what OMP_NUM_THREADS is set to on your system in .bashrc or .cshrc? For example, on my Ubuntu system, I do: username@computername:~/Desktop$ grep OMP_NUM_THREADS ~/.bashrc export OMP_NUM_THREADS=1 As you can see I'm using a different value than the default that would have

Re: [Wien] Error in paralel Lapw1

We still don't know much about your case. Please modify your .machinesfile and use only 2 instead of 16 lines with 1:localhost If this solves the problem, increase it to 4 or 6 (when you have 12 k-points) or 8 (if you have more k-points). Also uncomment omp_global:2 or 4 Then you are still us

[Wien] Error in paralel Lapw1

Hi Dr/ Blaha Thanks you for your reply I took smaller k value 12 in 5x5x3 grid(100 k points i defined). I got the same mistake. I have computer which has 64 GB Ramand i have 16 core (intel xeon processes). My machine file is .machines is the control file for parallel execution. Add lines like # #

Re: [Wien] error 'n paralel lapw1

In addition, check other past posts in the WIEN2k mailing list archive and other WIEN2k outputs to that of the error files, such as the dayfile, as they might provide additional hints on what is causing the error.  For example, one of the posts that might help with parallel calculation troubles

Re: [Wien] error 'n paralel lapw1

It is a bit hard to guess what could go wrong, since you are not telling us how you parallelize (how your .machines file looks) Since you say: a) for smaller systems it works b) sometimes it works it could be a memory problem. Try to use less k-parallel processes and while it is running, check

[Wien] error 'n paralel lapw1

have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error . I checked several times my inputs, everything looks like fine, without super

Re: [Wien] Error in compilation of lapw0

My guess is that you have not appropriately setup $MKLROOT. Try the command "ls -l $MKLROOT" and check whether it is right and you have permissions. The default path has an "/opt" in front which you are missing. (But you might have installed to /intel rather than /opt/intel.) Did you source the rel

[Wien] Error in compilation of lapw0

Dear Sir, I am trying to compile Wien2k version 19.1 on a system with intel Core i7 processor (Haswell), having ubuntu-18.04.5 installed in it. I am using intel parallel_studio_xe_2019_update4_cluster_edition for libraries, with mpiifort and icc as compilers. I have kept Compiler option : -O3

Re: [Wien] error in DOS

envoyez moi fichier struct, nbres de pts utilisé et rkmax.bonne journée Le lundi 21 décembre 2020 à 21:29:57 UTC+1, abderrazek khireddine a écrit : Hi,When calculating DOD, sometimes i facing a following problem:for Commandline: x tetra -p  covered volume (%)  0.000E+000

Re: [Wien] error in DOS

Thanks في الثلاثاء، 22 ديسمبر 2020 13:18 Peter Blaha كتب: > It is difficult to help with this kind of information, but 2 hints I can > give you: > > a) x tetra -p !!! tetra does not take a -p switch. Do > x tetra -h to see all possible switches for tetra. > However, most like

Re: [Wien] error in DOS

It is difficult to help with this kind of information, but 2 hints I can give you: a) x tetra -p !!! tetra does not take a -p switch. Do x tetra -h to see all possible switches for tetra. However, most likely, this switch did not produce an error. b) Most likely your case.int

Re: [Wien] error in DOS

Hi, When calculating DOS, sometimes i facing a following problem: for Commandline: *x tetra -p * covered volume (%) 0.000E+000 LEGAL END TETRA 3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w Here all values are zero or covered volume (%) 100. LEGAL END TETRA 4.3u 0.0s 0

[Wien] error in DOS

Hi, When calculating DOD, sometimes i facing a following problem: for Commandline: *x tetra -p * covered volume (%) 0.000E+000 LEGAL END TETRA 3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w Here all values are zero or covered volume (%) 100. LEGAL END TETRA 4.3u 0.0s 0

Re: [Wien] Error in SCF calculation

Yes Sir, I am using 19.1 version. Thank you very much ! On Fri, Aug 28, 2020 at 1:21 PM Laurence Marks wrote: > It is not an error, it is an informational (info) message that you can > safely ignore. It appears that your calculation is working fine. The latest > version (19.2) won't show this me

Re: [Wien] Error in SCF calculation

It is not an error, it is an informational (info) message that you can safely ignore. It appears that your calculation is working fine. The latest version (19.2) won't show this message, you appear to be using an older version. _ Professor Laurence Marks "Research is to see what everybody else

Re: [Wien] Error in SCF calculation

I have just installed WIEN2K and trying to do SCF calculation for TiC. in cycle 15ETEST: .000123255000 CTEST: -.0002173 ec cc and fc_conv 0 1 1 MIXER END CORE END LAPW2 END forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH LAPW1 END LAPW0 END hup: Command

Re: [Wien] Error in SCF calculation

As stated in the mailing list guide http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/ "You need to supply more info (what did you do so far?, what was the specific task?, what is in the error and output files,... maybe we need the struct-file, the scf-file or an input-file, as an attach

[Wien] Error in SCF calculation

Dear Users, Greetings! I am using WIEN2k_19.1. When I run scf calculation using WC potential functional, I found this error. forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH --- Kindly tell me the solution. Thanks !

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

Dear Prof. Gavin, Thank you so much for your reply. It is very helpful. Thanks once again. with regards, On Tue, 25 Aug 2020 at 17:00, Gavin Abo wrote: > I recommend the following readings: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12150.html >

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

I recommend the following readings: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12150.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01512.html On 8/25/2020 1:05 AM, shamik chakrabarti wrote: Dear Prof. Gavin,                            Thanks a lot fo

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

Dear Prof. Gavin, Thanks a lot for your help. It is working now. However, I have another query. After x optimize with the struct file a message comes as: SPACE GROUP CONTAINS INVERSION * alpha(3) .gt. 91.0; reset to 90.1. *However, the struct file remains the same after

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

I took your attached Nb2Se3_all_min_initial.struct at [1], kept the structure the same but swapped the lattice angles (beta<->gamma), lattice constants (b<->c), and atomic positions (y<->z) in StructGen of w2web and generated the new symmetry operations for it with "x symmetry" which gave the a

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

Dear Prof. Laurence Marks Sir, I have changed the atomic coordinates & reduced the symmetry to 1_P with the help of the Bilbao crystallographic server. The calculation is still running & 3 structures are already generated without showing any error. Howev

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

You have to also change the positions, and symmetry of course! _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Aug 24, 2020, 07:29 shamik chakrabarti wrote: > Dear

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

Dear Prof. Gavin, If I change a to b, b to c & c to a to make alpha to beta, beta to gamma & gamma to alpha the produced structure shows unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do? with regards, On Mon, 24 Aug 2020 at 16:07, Gavin Abo wrote: >

Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system

The 4D is option 7 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html , https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html ]: [7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice) I think that only worked correctly when the gamma angle wa

[Wien] Error during abc & gamma (4D) optimization of a monoclinic system

Dear wien2k users, During 4D optimization of a monoclinic system (file attached) I have obtained an error as described below; 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 'FERMI' - NUMBER OF STAT

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

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

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

be very slow. From: Wien on behalf of Peeyush Kumar Kamlesh Sent: Monday, August 17, 2020 6:43 PM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Error in Parallel LAPW1 during mBJ calculations Dear Users, Greetings

[Wien] Error in Parallel LAPW1 during mBJ calculations

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

Re: [Wien] error in mixer

In your WIEN2k 19.1 options below, it looks like you are not using ELPA. Are you using Thomas' patch from: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18777.html Which is what my modules.patch is at: https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1 As mentioned at

Re: [Wien] error in mixer

You said it works in sequential mode. It also seems to work on a few parallel nodes, but not on all. Conclusion: Some of your machines are maybe 32 bit machines ??? Type: lse It should give you a list oflapw1_x.error files. The one of non-zero length are the one which crashed. Compare it

Re: [Wien] error in mixer

Dear Pavel, Actually not. The following is the content of WIEN2k options I have used for compilation. current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -

Re: [Wien] error in mixer

> forrtl: severe (168): Program Exception - illegal instruction Did you compile Wien2k on different machine than you run it now on? What were your compilation options? This looks like your lapw1 binary was compiled with some instructions which are not available on the machine... Best regards Pave

Re: [Wien] error in mixer

Dear Prof. Laurence Marks, I cleaned the contents of the folder totally and started reinitializing it again via terminal (not graphically). Every thing was OK. However, when I do scf calculation in serial mode, it is OK. But, after doing that in parallel mode, I receive the following error: hup:

Re: [Wien] error in mixer

It stopped in lapw1. Reinitialize and try again, accepting all defaults. It may be that it was run with an old version, or something else was wrong. On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad < mohaddeseh.abbasne...@gmail.com> wrote: > Dear Prof. Laurence Marks > > Thank you for your reply

Re: [Wien] error in mixer

Dear Prof. Laurence Marks Thank you for your reply. I tried to run the program for the case which I was sure about it and it has been run on other system. Unfortunately, it was stopped at the first cycle in lapw1 with the following error: > stop error lapw1 00404A4E Unkno

Re: [Wien] error in mixer

This type of problem has been reported many times before. While there is always the possibility that it is something in the mixer, in 99.% of cases it occurs because some other program/step in the scf iteration has failed. There are multiple possibilities: a) Something went wrong in lapw2, e.g.

Re: [Wien] error in mixer

Almost certainly you made a mistake, but you have not provided enough information for anyone to help. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Fri, Apr 24, 2020, 0

[Wien] error in mixer

Dear experts, Hello every one. Recently, I have installed WIEN2k_19 on my system using intel ifort compiler 2013.5.192 and mkl. The program is compiled with the suggested compiler options. After running the scf calculations, I receive the following error in cycle 5 without any file describing the

Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

In case.in1(c), the lapw1 program expects to read a line similar to: K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband With regards to the "Invalid k-point file on unit   0" error below, the important part is: K-VECTORS FROM UNIT:4 The "K-VECTORS FROM UNIT:" must be there wit

Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

07.03.2020 15:22, Lyudmila Dobysheva wrote: So, look at the file in5, send it whole, send also the machines file. in1, of course. Sorry. -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br

Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

07.03.2020 14:30, pboulet пишет: I have the following error message in the lapw1.error files: 'INILPW' - Invalid k-point file on unit   0 I have set few k-points for these calculations: 25 (div:  10 10  1) and 10 (div:   8  8  1), respectively. The cells are tetragonal, with very large c compa

[Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

Dear all, I am performing SCF calculations on rather big compounds and for two of them, containing 27 and 52 inequivalent atoms, I have the following error message in the lapw1.error files: 'INILPW' - Invalid k-point file on unit 0 I am using Wien2k 18.1. I have set few k-points for these ca

Re: [Wien] Error in nlvdw

Thanks for the hint about /var/log.  Indeed, you are correct as the OOM (Out of memory) error is there: username@computername:~$ grep nlvdw /var/log/syslog Feb 23 19:05:39 computername kernel: [105834.424171] [26474]  1000 26474  2170623   645513 17096704   617348 0 nlvdw Feb 23 19:

Re: [Wien] Error in nlvdw

Sounds like it was an OOM error [1]. There should be something in the system logs (e.g. /var/log). Since OOM handling is performed by the kernel it is not simple to trap this. [1] e.g. https://en.m.wikipedia.org/wiki/Out_of_memory _ Professor Laurence Marks "Research is to see what everybody e

Re: [Wien] Error in nlvdw

I did some more testing of the nlvdw package compiled with gfortran with .outputnlvdw having unit 6.  A nlvdw calculation runs fine.  It does appear to just be due to a deficiency of resources for my system.  Further details given below should you be interested in them. In gcc-7.4.0.tar.gz at

Re: [Wien] Error in lapw1 or lapw2, frequently

The struct file you attached does not even pass the initialization. You cannot do calculations with this struct file. sgroup needs to regroup the equivalent atoms and you MUST accept this. After taking the struct file from sgroup at least the first 8 iteration ran without problems. Please no

Re: [Wien] Error in nlvdw

on behalf of shamik chakrabarti *Sent:* Sunday, February 16, 2020 4:50 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Error in nlvdw Dear Sir,           I am replying to each of queries as below; On Sun, 16 Feb 2020 at 20:35, Laurence Marks <mailto:laurence.ma...@gmail.com>>

Re: [Wien] Error in nlvdw

* Wien on behalf of shamik chakrabarti *Sent:* Sunday, February 16, 2020 4:50 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Error in nlvdw Dear Sir,           I am replying to each of queries as below; On Sun, 16 Feb 2020 at 20:35, Laurence Marks <mailto:laurence.ma...@gmai

Re: [Wien] Error in lapw1 or lapw2, frequently

1) Did you use the P4/m cell it reduces to? 2) Volume relaxation is silly for a nanotube. The only parameter that can be varied is the c-axis. 3) As said before, changing the in1 file seemed to help for lapw1, but was the source of the lapw2 problem. 4) Did you ever look at the structure? Almost ce

[Wien] Error in lapw1 or lapw2, frequently

Dear Peter Blaha and Laurence Marks thank you so much for your help. (1) I structed my structure in this way: by using of lattice parameter of Ti2C layer the diameter of nanotube was be determined. C and Ti atoms were  located on their site by the polar coordinates. the atoms located on coaxial c

Re: [Wien] Error in nlvdw

tc. do. > > > -- > *From:* Wien on behalf of > shamik chakrabarti > *Sent:* Sunday, February 16, 2020 5:31 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Error in nlvdw > > I am able to run GGA on the same structure & there is

Re: [Wien] Error in nlvdw

In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1, etc. do. From: Wien on behalf of shamik chakrabarti Sent: Sunday, February 16, 2020 5:31 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Error in nlvdw I am able to run GGA

Re: [Wien] Error in nlvdw

M in total. > > > -- > *From:* Wien on behalf of > shamik chakrabarti > *Sent:* Sunday, February 16, 2020 5:21 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Error in nlvdw > > Dear Prof. Tran, > > Thank you so much for your reply. I got

Re: [Wien] Error in nlvdw

And if this was really a problem of RAM, then you need to use more computers in order to have more RAM in total. From: Wien on behalf of shamik chakrabarti Sent: Sunday, February 16, 2020 5:21 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Error

Re: [Wien] Error in nlvdw

mailing list > updated Fortran files for the nlvdw module. With these updates, MPI > calculations should be much faster. > F. Tran > > > -- > *From:* Wien on behalf of > shamik chakrabarti > *Sent:* Sunday, February 16, 2020 4:50 PM > *To:

Re: [Wien] Error in nlvdw

ehalf of shamik chakrabarti Sent: Sunday, February 16, 2020 4:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Error in nlvdw Dear Sir, I am replying to each of queries as below; On Sun, 16 Feb 2020 at 20:35, Laurence Marks mailto:laurence.ma...@gmail.com>>

Re: [Wien] Error in nlvdw

Dear Sir, I am replying to each of queries as below; On Sun, 16 Feb 2020 at 20:35, Laurence Marks wrote: > It is probably impossible for anyone to help you with so little > information, beyond guesses which may be wrong. > > 1) What information (errors) are in *.error, *.outputnlvdw,

Re: [Wien] Error in nlvdw

It is probably impossible for anyone to help you with so little information, beyond guesses which may be wrong. 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log ? 2) What omp are you using? What mpi? 3) What is the FFT size you are using, how much memory do you have? A

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