Re: [Wien] Error in LAPW2

Maybe the following list of references and words taken from them can help: http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/ - What command(s) was used for the calculation (e.g., init_lapw, run_lapw ..., runsp_lapw [-p] [-so] [-hf] ..., save_lapw)?

Re: [Wien] Error in LAPW2

Do you remember my recent comments about bad models? What are standard values for Li-C bond length, and what are yours? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen,

[Wien] Error in LAPW2

Dear Wien2k users, I have started to simulate the total energy of a structure (file attached) & obtain an error at the 2nd cycle as below; Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? Any response is eagerly awaited. with regards -- Dr. Shamik

Re: [Wien] Error In lapw2 while doing AFM calculation

29.08.2021 19:51, 413119...@nitt.edu wrote: > I am workimg on a system and while running afm calculation i got an error in lapw2 . > STOP L2main - QTL-B Error. > This is the error shown in STDOUT file > > 'LAPW2' - can't open unit: 18 > 'LAPW2' -filename: NaYbO1.vsp > 'LAPW2' -

Re: [Wien] Error In lapw2 while doing AFM calculation

The .vsp from a non-spin polarized calculation (run_lapw) doesn't seem right.  It probably should be reading .vspup (or .vspdn) based on uplapw2.error for a spin polarized calculation. As described at [1], mixing those can cause issues.  You might try moving all files from the NaYbO1

[Wien] Error In lapw2 while doing AFM calculation

Respected Sir, I am using Wien2k19.2 in my workstation .I am workimg on a system and while running afm calculation i got an error in lapw2 . STOP L2main - QTL-B Error. This is the error shown in STDOUT file 'LAPW2' - can't open unit: 18 'LAPW2' -filename:

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

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

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

[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

Re: [Wien] Error in LAPW2

The energy file is produced by lapw1, and does not exust. Hence lapw1 did not run correctly, you need to inspect the output file (case.output1*) and error files to see why. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought",

[Wien] Error in LAPW2

Dear Prof. Peter Blaha, I am running SCF calculation of a ferrite compound in parallel mode. While lapw1 runs fine but the job terminates with an error in Lapw2 as ** LAPW2 crashed! 0.1u 0.0s 0:00.13 107.6% 0+0k 0+128io 0pf+0w error: command /home/physics/Wien2k_19.1/lapw2para -up uplapw2.def

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

Re: [Wien] Error with lapw2 -qtl

quot; > > On Saturday 2017-04-22 02:38, karima Physique wrote: > > Date: Sat, 22 Apr 2017 02:38:36 >> From: karima Physique <physique.kar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list

Re: [Wien] Error with lapw2 -qtl

ling list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Error with lapw2 -qtl Dear wien2k users; I had this error when executing the following command (x lapw2 -qtl -up -hf -p -redklist) for

[Wien] Error with lapw2 -qtl

Dear wien2k users; I had this error when executing the following command (x lapw2 -qtl -up -hf -p -redklist) for calculating dos with hybrid funcional: The error: scp: /HFvectorup_1: No such file or directory scp: /HFvectorup_2: No such file or directory scp: /HFvectorup_3: No such file or

Re: [Wien] Error in lapw2

02.03.2016 14:44, hüsnü kara wrote: I'm trying to do structure optimization for cubic CH3NH3PbI3. The program was failed in lapw2: ... Please, could you help me? I am afraid nobody can help you. You should send much more information. Best wishes Lyudmila Dobysheva

Re: [Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

Dear wien users, thank for your attention, based on your advise I checked “STDOUT“ and “parallel” files . Below is the details . *STDOUT* . . . STOP LAPW1 END real0m5.669s user 0m16.792s sys 0m0.992s STOP LAPW2 - FERMI; weighs written STOP STOP LAPW2 END LAPW2

Re: [Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

Since the crash happens in lapw2, in the lapw2para_lapw script file, it looks like messages might be written to the .time2_*, .stdout2_*, or :parallel files depending on the settings in your parallel_options and .machines file. So you could try checking for error messages in these files with

[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

Dear Prof. Peter Blaha, I want to do a LDA+U calculation for a compound, First I ran SCF calculation using 4 x 8 (= 32 processors) in my cluster . But the job terminates with the following errors in dayfile: *** LAPW2 crashed!* *1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w* *error: command

[Wien] error in LAPW2

Hi I have calculated the electronic structure of my compound with GGA approach . But when I try to calculate it by EVGGA approach I have this error in LAPW2 : 'L2main' QTL-B.GT.15 Ghost bands check scf files What means ? and How I can solve the problem ? Best

[Wien] Error in LAPW2

Hello,I tried to calculate the ground state energy of a metallic system. but the SCF stopped at LAPW2 with a errors message:   Error inLAPW2  'FERMI' - EFERMI OUT OF ENERGY RANGE  'FERMI' - STOP IN EFI  'FERMI' - ENERGY OF LOWER BOUND :  -9.35915   'FERMI' -

Re: [Wien] Error in LAPW2

Summary of possible causes and solutions: a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html b) NUME is too small. Increase NUME and recompile. Also, check about

[Wien] Error in lapw2 during DOS

Dear Developers and Users, We are trying to improve our calculation by using MBJ potential. Electron charge density finished successfully,as we run x lapw2 -qtl for DOS this error appears. forrtl: severe (24): end-of-file during read, unit 10, file /root/WIEN2k/mbj/./mbj.vector Image

Re: [Wien] Error in LAPW2

Thanks you sir, The value of RMT automatically determined by SET RMT programs. We attached here input file. if we not SET the RMT values its shows following error ATOM 1 Fe1ATOM 4 Fe4 RMT( 1)=2.2 AND RMT( 4)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ATOM 2 Fe2

[Wien] Error in LAPW2

Try viewing that struct file in XCrysDen, Venus or whatever... What you have here is one long thin pillar with alternating thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85 If this is what you want, it does not surprise me that Wien is having some trouble with it. -- Dr. Martin

Re: [Wien] Error in LAPW2

I'm not understand this is problem with structure or not? actually there was a vacuum of 30 Ang and Thickness of Fe, Co, Al layers was ~31 Angstrom fixed, thickness according to unit cell of Fe, Co and Al. and Fe, Co and Al structure was prepared by w2web The thin film structure was prepared by

[Wien] Error in LAPW2

I do not feel qualified to categorically state that it cannot be done like that, but your struct file does look decidedly strange to me. How did you arrive at the individual metal layers - at least the aluminum sublattice looks a bit unusual, with some of the Al-Al distances about half the value

Re: [Wien] Error in LAPW2

Dear Vishal Jain, I believe that this link may be useful : http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html All the best, Luis 2014-01-26 vishal jain vjain...@gmail.com Dear All We are getting following error after 15 scf cycle. 'LAPW2'

Re: [Wien] Error in LAPW2

Are you sure that your struct file is correct ?? You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular for Al only 1.35 ??? Did you, by chance, mix bohr and ang units for the lattice parameters ?? On 01/27/2014 02:13 PM, Luis Ogando wrote: Dear Vishal Jain, I believe

[Wien] Error in LAPW2

Dear All We are getting following error after 15 scf cycle. 'LAPW2' semicore band ranges too large, ghostband? Structure file attached with mail and initialization done with these parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100) Thanks and Regards Vishal Jain Research Scholar

Re: [Wien] error in lapw2

I repeat the calculation using the original case.in2c x kgen (2) x lapw1 x lapw2 -fermi STOP LAPW2 - FERMI; weighs written 3.6u 0.0s 0:03.70 99.7% 0+0k 0+11520io 0pf+0w Le Jeudi 19 décembre 2013 8h49, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Please repeat the calculations,

[Wien] error in lapw2

Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran

Re: [Wien] error in lapw2

The error is telling you that something is mostly likely wrong with your q.energy file. More specifically, if I remember correctly, you are using gfortran. What I can tell you is that the error Fortran runtime error: Bad real number in item 0 of list input usually happens if a character is

Re: [Wien] error in lapw2

Please repeat the calculations, but use the original case.in2c file (maybe you made an error during editing this file). Then do: x kgen (2) x lapw1(you don't need -c, this is done automatically) x lapw2 -fermi(do NOT edit case.in2c before) On 12/18/2013 05:31 PM, berber mo

Re: [Wien] error in lapw2

thank you very much for your help Best wishes berber mohamed Le Vendredi 22 novembre 2013 11h54, Lyudmila Dobysheva lyuk...@mail.ru a écrit : 22.11.2013 00:06, berber mo пишет: i have this error i need your help:   LAPW0 END   LAPW1 END forrtl: severe (174): SIGSEGV, segmentation

Re: [Wien] Error in lapw2 running DOS calculation in parallel mode.

Hard to say. Do you have the required energy files ??? ls -als *.energy* lapw2 uses .processes file and not .machines file, thus in runs with a queuing system this may lead to problems. I suggest a new job with x lapw1 -p x lapw2 -qtl -p Am 30.10.2013 12:51, schrieb Yedu Kondalu: Dear

[Wien] Error in lapw2 running DOS calculation in parallel mode.

Dear Prof. Peter Blaha, Thank you very much for your suggestion and the problem is resolved. Thanking you sir, Regards Yedukondalu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Error in lapw2 running DOS calculation in parallel mode.

Dear Prof. Peter Blaha, I want to do a DOS calculation for a compound, First I ran SCF calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to calculate DOS with same configuration 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. But the job terminates

[Wien] Error in lapw2 running DOS calculation in parallel mode reg.

Dear experts and users, I am running a DOS calculation after SCF using 4 x 8 (= 32 processors) in my HPC. While running the job with same 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2. The error is the following Error in LAPW2

[Wien] error in lapw2

i'm working on ternary compound with spinel symmetry. When I do runsp_lapw, the SCF failsafter 8 iterations wiith the following error: *L2main-QTL-B.GT.15 Ghostbands check scf files * * *I read something about this error such as : The scf cycle fails after a few iterations which gives some

Re: [Wien] error in lapw2

Did you also do point 1+2 of the faq page ? Did you check the Another possibility of that page. Did you see any changes. Is the error again in the 8th iteration ? grep :DIS case.scf Very often with the new mixer versions, ghostbands appear due to user-errors or due to a special case

[Wien] error in lapw2

hello I'm working on compound with spinell symetry When I do ' runsp_lapw' there is this following error : error in Lapw2 'l2main' -QTL-B.GT.15.? Ghosbands, check scf files But the strange that I did before the same calculation with the same compound and it worked well Can some one help

Re: [Wien] error in lapw2 - parallel

Dear Friend, Thanks for all your help I changed the parallel_option and now I am able to run parallel I donot find words to thanks you and all others who helped me to solve the problem Regards and greetings Raja On Fri, Mar 22, 2013 at 11:18 AM, Lyudmila Dobysheva lyuk...@mail.ruwrote:

[Wien] error in lapw2 - parallel

Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this

[Wien] error in lapw2 - parallel

What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent

[Wien] error in lapw2 - parallel

Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0

[Wien] error in lapw2 - parallel

First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf

[Wien] error in lapw2 - parallel

Dear Dr Gavin Thanks for the response The error file is empty I included the -traceback option current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback current:LDFLAGS:$(FOPT)

[Wien] error in lapw2 - parallel

My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without

[Wien] error in lapw2 - parallel

Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8

[Wien] error in lapw2 - parallel

You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8

[Wien] error in lapw2 - parallel

Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para

[Wien] error in lapw2 - parallel

Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there eigenvalues printed ??? cat *.in2 how does this file look like ? On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter This is the error message raja at

[Wien] error in lapw2 - parallel

Your first post has: lapw2 -p -c (11:23:12) running I think you should have ran x lapw2 -p -c for a complex calculation On 3/22/2013 1:50 AM, Peter Blaha wrote: Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there

[Wien] error in lapw2 - parallel

Not really. The-c switch is not mandatory and will be added automatically if inversion is not present in newer wien2k versions. On 03/22/2013 08:54 AM, Gavin Abo wrote: Your first post has: lapw2 -p -c (11:23:12) running I think you should have ran x lapw2 -p -c for a

[Wien] error in lapw2 - parallel

22.03.2013 11:43, Mathrubutham Rajagopalan ?: lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0

[Wien] error in lapw2 - parallel

The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila

[Wien] error in lapw2 - parallel

Hello Dear This is the output in terminal after lapw2 raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w error: command

[Wien] error in lapw2 - parallel

I am waiting for your reply Raja Sent from my iPad On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us

[Wien] error in lapw2 - parallel

I recommend checking for NaN's in your Cu.scf0 file. This behaviour looks similar to what I've seen before in some cases when using the broken FFT library in the early 12.1 release. It can be fixed for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and linking to an fftw in R_LIBS.

[Wien] error in lapw2 - parallel

22.03.2013 13:38, Mathrubutham Rajagopalan wrote: There is no scf1 and output1 files after running lapw1 This means that lapw1 already does not work. So, again, 1. Check the file in directory /home/raja/wien2k/ parallel_options there should be like: setenv USE_REMOTE 0 setenv MPI_REMOTE 0

[Wien] error in LAPW2

It cannot calculate the fermi energy. Check case.scf1 a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues b) Emax is too low in case.in1 (not enough eigenvalues) c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2) d) use more k-points

[Wien] error in LAPW2

? Dear all: My program stopped at lapw2 and an error message was printed into lapw2.error: Error in LAPW2 ?'FERMI' - EFERMI OUT OF ENERGY RANGE ?'FERMI' - STOP IN EFI ?'FERMI' - ENERGY OF LOWER BOUND :? -9.01157? ?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND??

[Wien] error in lapw2

Hello Thank you for your response But iso want to khnow what means TEMP?? , i searched in wien's guide but i don't found its signification To solve my problem , i try to replace TETRA by TEMP in in2c.file (mentioned below) .This's right??? and this is what you want to say ?? can you help me

[Wien] Error in LAPW2

Dears developers and users i run WIEN2K (11.1) for my case and it has converged successfully the sfc using the commands Manually ,but when i want calculate the DOS either using w2web or the commands i have this Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename:

[Wien] error in lapw2

It does give out the EFG results. It's so fast because I am just trying a very simple example, Indium. To calculate the EFG, can I just run lapw2 alone or do I need run SCF first? Thank you for your help. Of course you have to do the scf cycle first. This is like asking: in order