[Wien] stubborn segmentation fault

as hereunder (which I thought should execute exactly the same processes), the error does no show up: lapw0 lapw0.def lapw1 lapw1.def [1] lapw2 lapw2.def [1] lapw1 lapw1.def [2] lapw2 lapw2.def [2] ... B) Detailed analysis Trying different compiler versions was the first guess. Three different ifort

[Wien] hup: Command not found. Invalid null command.

case may not work. Upgrade to WIEN2k_11. Am 11.04.2011 06:03, schrieb AJAY SINGH VERMA: *Gud morning sir, i am using wien2k using executables but while running run_lapw some error occurs, what i get on the command prompt is as follows. asverma at asverma-laptop:~/work/cdgep2$ run_lapw * hup

[Wien] issue with doing structure minimization on MacPro workstation

: parse error LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END We noticed there is a file case.inM involved in the -fc section of run_lapw script file while ($iatom= $natom)#cycle over all atoms set itest=$iatom @ itest ++ testinput

Re: [Wien] Parallel run problems with version 19.1

.160s 0:03.50 6.0% 0+0k 48+344io 5pf+0w > > >> lapw1 -up -p (14:49:35) starting parallel lapw1 at Mon > Jul 22 14:49:35 WEST 2019 > > >-> starting parallel LAPW1 jobs at Mon Jul 22 14:49:35 WEST 2019 > > >r

Re: [Wien] Parallel run problems with version 19.1

Mon Jul 22 14:49:35 WEST 2019 >      >running LAPW1 in parallel mode (using .machines) >      >2 number_of_parallel_jobs >      >     ava01 ava01 ava01 ava01(8)      ava21 ava21 ava21 ava21(8)    Summary of lapw1para: >      >   ava0

Re: [Wien] Parallel run problems with version 19.1

; >> lapw0 -p (14:49:31) starting parallel lapw0 at > > Mon Jul 22 14:49:31 WEST 2019 > > > > .machine0 : 8 processors > > > >0.058u 0.160s 0:03.50 6.0% 0+0k 48+344io 5pf+0w > > > >> lapw1 -up

Re: [Wien] Parallel run problems with version 19.1

>0.058u 0.160s 0:03.50 6.0%      0+0k 48+344io 5pf+0w >      >      >>   lapw1  -up -p       (14:49:35) starting parallel >      lapw1 at Mon Jul 22 14:49:35 WEST 2019 >      >      >->  starting parallel LAPW1 jobs at Mon Jul 22 14:49:35 >      WEST 2019 &

Re: [Wien] Parallel run problems with version 19.1

gt; > > lapw0 (40/99 to go) > > > > > > > > > >cycle 1 (Mon Jul 22 14:49:31 WEST 2019) > > > > (40/99 to go) > > > > > > > &g

Re: [Wien] Parallel run problems with version 19.1

g parallel lapw0 at >      >      Mon Jul 22 14:49:31 WEST 2019 >      >      >      > .machine0 : 8 processors >      >      >      >0.058u 0.160s 0:03.50 6.0%      0+0k 48+344io 5pf+0w >      >      >      >>   lapw1  -up -p       (14:49:35) start

Re: [Wien] Parallel run problems with version 19.1

>      >      >      >>   lapw0   -p  (14:49:31) starting parallel lapw0 at >      >      Mon Jul 22 14:49:31 WEST 2019 >      >      >      > .machine0 : 8 processors >      >      >      >0.058u 0.160s 0:03.50 6.0%      0+0k 48+344io 5pf+0w >

[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

Dear all I calculated DOS for a lead based compound with the inclusion of spin orbit interaction successfully by doing the fallowing steps 1. x kgen 2. x lapw1 3. x lapw2 -qtl -so -p 4. x tetra -so -p Then after I am trying to calculate optical properties of a Pb based compound with inclusion

Re: [Wien] Forrtl error in x lapw -band for TiC example

y clicking in the button x lapw1 -band it shows a message error: - Commandline: x lapw1 -band Program input is: "" forrtl: severe (24): end-of-file during read, unit 5

[Wien] Forrtl error in x lapw -band for TiC example

ntil i get to the bandstructure section. When i try to calculate the eigenvalues by clicking in the button x lapw1 -band it shows a message error: - Commandline: x lapw1 -band Pro

Re: [Wien] error in x spaghetti for parallel computing

put2 was present. What may be the error? I submitted the job trice: 1. for scf, 2. x lapw1 -band -p, 3. x lapw2 -band -p -qtl. Should I have to bind the job in case.output1 file? If yes please suggest any command. *** Yours

Re: [Wien] lapwso_mpi error

What kind of job is it, that lapw0_mpi runs for 9800 seconds ??? Is there any speedup when using 40 instead of 20 cores ? Your error is in lapw1_mpi, not in lapwso_mpi ??? No idea about your software, but I doubt that it is wien2k. Am 08.12.2016 um 16:56 schrieb Md. Fhokrul Islam: Hi Prof

[Wien] (no subject)

Dear Elias Assman, I am working on BerryPI code. After completing scf when I want to run the berrypi command it gives the following error. I don't know what to do know? I will be very thankful to you if you guide me. Best Regards ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6 [ BerryPI

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

will 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] illegal character: N in optimize job

Hello, I am trying to optimize a cubic structure with the version 23.2. At the end of the first step of the SCF (1st structure), I get the following error: (standard_in) 1: illegal character: N I wonder if I make a mistake or not. There are old emails (2010-2011) in the mailing-list

Re: [Wien] xxmr2d:out of memory / estimate memory consumption

1.3 MB dimensions 84052 > > Time for al,bl(hamilt, cpu/wall) :24.49 24.82 > Time for legendre (hamilt, cpu/wall) : 5.19 5.21 > > > And lapw1.error : > > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Tue 04 Jul 2023 10:36:17 AM C

[Wien] Fwd: MPI segmentation fault

: current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -x LD_LIBRARY_PATH Although I didn't get segmentation fault but the job still crashes at lapw1 with a different error message. I have pasted case.dayfile and case.error below along with ompi_info and stacksize info. I am not even sure where to look

Re: [Wien] problem with MPI parallization of LAWP1: FERMI - Error

Your .machines file seems okay. The error indicates that LAPW1 failed.  Other than that, the error message doesn't look much more helpful. I'm guessing that is from the standard output/error file for the job. What about the case.dayfile, *.error files, or hidden dot files [ https

Re: [Wien] Error in "init_mbj_lapw"

ror > SELECT - Error > SELECT - Error > > > stop error > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Thu 29 Jul 2021 01:34:47 AM CET > ** check ERROR FILES! > 'SELECT' - no energy limits found for atom 3 L= 1 > > 'SELECT' - E-bottom -200.0 E-to

[Wien] Fwd: MPI segmentation fault

with icc. I also have compiled fftw with cc instead of gcc and recompiled Wien2k with mpirun option in parallel_options: current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -x LD_LIBRARY_PATH Although I didn't get segmentation fault but the job still crashes at lapw1

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

in cycle 2ETEST: 7.15292635 CTEST: 7.6432934 hup: Command not found. LAPW0 END ORB END ORB END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error

[Wien] wien2k 08 version troubles

Dear all, Recently we installed the 08 version of Wien2k. The problems after compilation without errors appeared: When I runsp_lapw-so then when lapw2-c-up-so step is going to be executed there is so called segmentation fault error. Secondly, when I run sp-lapw using w2web, then immediately

[Wien] Why ONLY bandstructure can give the image?

Dear all, I am running TiC example. After I ran SCF, no error message was shown in Show STDOUT and every programs such as LAPW0/LAPW1/LAPW2/SUMPARA/MIXER showed END. Then I ran tasks. Only bandstructure could give the image. The other tasks just shown an icon. I checked the program

[Wien] [Wien2k Users] nnn too small

. The question is that I cannot reduce beyond a certain limit as lstart would complain of leakage. So how do we stop this message. The lapw1.error says Overlapping spheres NN-DIST=0.59.. Nnn too small Any suggestions would be of great help. Suddhasattwa -- next

[Wien] hup: Command not found. Invalid null command.

? (N/y) N The output above shows you initialize this as a spin-polarized case, while the lines hereunder show you run it as being non-spinpolarized: asverma at asverma-desktop:~/WORK/ni$ run_lapw -cc 0.0001 hup: Command not found. LAPW0 END LAPW1 - Error Solution: use runsp_lapw rather than

[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

Bi2Se3 with the given lattice parameters and atomic positions for space group R3m (166). The atomic positions along (x, y, z) are as follows: Bi = 0, 0. 0.40046 Se (1) = 0, 0, 0.2097 Se (2) = 0, 0, 0 when I select l start =-6 or -9 it shows that core charge

[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

Try this out data_4295502117_1_2 _chemical_formula_sum 'Bi2 Se3' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R-3m' _symmetry_Int_Tables_number 166 _cell_length_a 4.15 _cell_length_b 4.15 _cell_length_c 29 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma

[Wien] EROOR IN LAPW2 , 'OUTP' - EOF not reached

Dear WIEN2K users I want to calculate the bandstructure of my structure First, i generate the case.klist_band After, i do : x lapw1 -band , and this calculation was good But the problem is when i do : x lapw2 -qtl -band i have this error in lapw2 file : EROOR IN LAPW2 , 'OUTP' - EOF

[Wien] EROOR IN LAPW2 , 'OUTP' - EOF not reached

Dear WIEN2K users I want to calculate the bandstructure of my ?structure First, i generate the case.klist_band After, i do : x lapw1 -band , and this calculation was good But the problem is when i do : x lapw2 -qtl -band i have this error in lapw2 file :?EROOR IN LAPW2 , 'OUTP' ?- EOF

[Wien] Re :

hello; Please I have a system in which I have a nickel atom (transition material) in the optimization stage I afffiche error in lapw1 (can not open unit 18) how to solve this problem please thank you in advance cordially mouna De?: Mouna Mesbahi mouna.mesbahi

[Wien] LAPW2 END - Mixer ROTDEF

: - $ runsp_lapw hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END ROTDEF - Error stop error - The terminal command: cat $WIENROOT/VERSION will most likely return Wien2k 11.1

Re: [Wien] Reg: wannier

On 09/03/2013 02:28 PM, Swetarekha Ram wrote: Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points in the irriducible Brillouin zone. Then I ran x lapw1 find_bands case -2 1 write_w2win case and then write_win In this point I got the error massage as before Did you execute

Re: [Wien] Error in job submission

at /work/WIEN2k_12/bashtime2csh.pl_lapw line 42. bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1dn_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory stop error Thank you

[Wien] About the awk version WIEN2K script use

Dear all, I'm trying to do a fixed spin momentum calculation with WIEN2K. But after finishing the lapw1 stage, I got a message saying awk: invalid -v option stop error: the required input file case.in2up for the next step could not be found. My cluster is OSX based. And a 20070501 version

Re: [Wien] MPI parallelization failure for lapw1

! $?PINNING_COMMAND) setenv PINNING_COMMAND "--cpu_bind=map_cpu:" > > # if ( ! $?PINNING_LIST ) setenv PINNING_LIST > "0,8,1,9,2,10,3,11,4,12,5,13,6,14,7,15" > > > > > > Then, I ran a k-point parallelization with the .machines file below, and >

Re: [Wien] MPI parallelization failure for lapw1

e:1   But, when I tried to parallelize it over MPI with the new .machines file:   granularity:1   1:machine1 machine2 extrafine:1 lapw1 crashed with the error message as **   Error in Parallel LAPW1 **.  LAPW1 STOPPED ** check ERROR FILES!   SEP INFO = -21 ‘SECLR4’. -SYE

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

Re: [Wien] "vresp: Undefined variable" with runsp_c_lapw

bject: [Wien] "vresp: Undefined variable" with runsp_c_lapw While running "runsp_c_lapw -orb -so -p", I get a message error similar to the one already observed in "runafm_lapw" (Wien2k 19.1): LAPW0 END ORB END LAPW1 END LAPWSO END vresp: Undefined variable Is this

[Wien] All calculations are stopped due to stop error

). Suddenly, my all calculations are stopped in the middle after running few scf cycles and saying that Stop error in show day file. In up/dn lapw1 error files, it is showing error in LAPW1 (does not giving any extra information why it got stopped). Is this error has any relation with storage

Re: [Wien] uplapw2.error

, I am doing mBJ calculations for spinpolarized system.I got the following error after 12 cycles in the last step(runsp_lapw -i 160): in cycle 12ETEST: .01090522 CTEST: .0915287 LAPW0 END LAPW0 END LAPW1 END LAPW1 END FERMI - Error stop error After searching

[Wien] Error in wien2wannier for spin orbit coupling case

, I performed following steps: ->prepare_w2wdir dft_dir wannier_dir ->cd wannier_dir ; then init_w2w -> x lapw1 -up -p ; x lapw1 -dn -p -> x lapwso -up -p -> x w2w -up -so -p In this step, I get error like: *forrtl: severe (39): error during rea

Re: [Wien] MPI setup on a multicore maschine

/alternatives/csh dpkg -l csh gives ii csh 20070713-2 Shell with C-like syntax, standard login shell on BSD systems I tried to replace csh by tcsh in header of lapw1para script: #!/bin/csh -f by #!/bin/tcsh -f but there is the same error: @: Expression

[Wien] RKmax related errors in parallel OPTIC program

. If I do parallel calculation, RKmax = 7 is OK, but RKmax=9 gives me an error. After obtained the converged ground state, my calculation flow is: 1) serial calculation x lapw0 x lapw1 -c -up x lapw1 -c -dn x lapwso -c -up x optic -c -so -up RKmax = 7 or 9 are all OK! 2) parallel calculation (k

[Wien] Fwd: RKmax related errors in parallel OPTIC program

. If I do parallel calculation, RKmax = 7 is OK, but RKmax=9 gives me an error. After obtained the converged ground state(k-mesh is 16x16x1), my calculation flow is: 1) serial calculation x lapw0 x lapw1 -c -up x lapw1 -c -dn x lapwso -c -up x optic -c -so -up RKmax = 7 or 9 are all OK! 2

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

%40zeus.theochem.tuwien.ac.at/msg10625.html ]. Are you using WIEN2k 14.2 with the clmchange patch [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html ]? You checked the error and scf files according to the FAQ and made sure that you do not have any QTL-B warnings or ghostbands [ http

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

> HOw to solve the issue of appearing QTLB erro in soc+U calculation? >>> SImple scf runs well but this appear in soc+U in cycle 2 as: >>> hup: Command not found. >>> LAPW0 END >>> LAPW1 END >>> LAPW1 END >>> LAPWSO END >>>

[Wien] error in parallel calculations

following error: x lapw1 -p starting parallel lapw1 at Sunday 26 December 2021 08:08:15 PM IST -> starting parallel LAPW1 jobs at Sunday 26 December 2021 08:08:15 PM IST running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 6521 [2] 6568 bash: lapw1c: command not found b

Re: [Wien] error in parallel calculations

consisting of two nodes only without any compilation error. it's working fine with serial calculations but when i tried it for k point parallel calculations using test_case directory it gives following error: x lapw1 -p starting parallel lapw1 at Sunday 26 December 2021 08:08:15 PM IST ->  star

[Wien] Fermi - Error in Band structure calculation

Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error

[Wien] LMO for LSMO

LAPW0 END FORTRAN STOP LAPW1 END FORTRAN STOP LAPW1 END FORTRAN STOP LAPW2 END FORTRAN STOP LAPW2 END FORTRAN STOP CORE END FORTRAN STOP CORE END FORTRAN STOP MIXER END in cycle 2ETEST: 0 CTEST: 0 FORTRAN STOP LAPW0 END FORTRAN STOP SELECT - Error stop error

[Wien] mBJ conflicts with SO?

: runsp_lapw -NI -i 1 I got error message like following: runsp_lapw -NI -i 1 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END MIXER END energy in SCF NOT CONVERGED If one ignore the message and continue calculation in SCF following

[Wien] Error in mbj (run_lapw -i 80)

Dear wien2k users and Prof Blaha, I am running the wien2k 13. I want to do my calculation by mBJapproximation but i find this error when i throw the commande below : run_lapw -i 80 hup: Command not found. LAPW0 END LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc

[Wien] Reg: Error while running x lapwso -band -dn

Dear Wien2k, I want to run spin orbit calculations in magnetic case to my system (XY2Z2-type, tetragonal). scf completed successfully. But when i tried to run band i got error. My commands are.. x lapw1 -band -up x lapw1 -band -dn x lapwso -band -up x lapwso -band -dn when i

Re: [Wien] Reg: Error while running x lapwso -band -dn

...@gmail.com Dear Wien2k, I want to run spin orbit calculations in magnetic case to my system (XY2Z2-type, tetragonal). scf completed successfully. But when i tried to run band i got error. My commands are.. x lapw1 -band -up x lapw1 -band -dn x lapwso -band -up x lapwso

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

Probably a trivial error in my instructions: In a spin-polarized case the concatenation must of course go into case.output1up On 08/13/2018 11:32 AM, Anup Shakya wrote: Dear Prof Blaha, Thank you for the reply. I have done the following steps and still the error persists. x lapw1 -up -p

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

y_authorized but it > > did not make any difference. > > > > > > 2. I tried changing authorities of config file by chmod and chown > > commands but it did not worked. (I could not find different solutions > > except this.) > > > > > > 3. I c

[Wien] parallel wien2k

not possible. Forces not present. If I do not use a number for the ?fc option, but use ?run_lapw -p -i 40 -fc ?I? instead Then lapw0 finishes without a problem but the program doesn?t branch to lapw1. An error message is generated when doing the test ?if ($fcut == 0) goto lapw1 I

[Wien] Network problem caused by lapw1?

and there is no sign of any error, but it causes SGE demon to die on compute nodes with all consequences. Did anyone experience a similar problem? What is differently in the behaviour of lapw1 for the 2nd iteration that may cause the problem? Thank you in advance and Happy Holidays. Oleg Rubel

[Wien] Wien Digest, Vol 55, Issue 6

for the compiler. O A Yassin 2010/6/21 ??? ?? aladin331 at gmail.com Dear users I'm studying the defects in PbTe and I tried to use the supercell of 2x2x2. The supercell structure was formed but the SCF was stopped after LAPW1 and give me error and referred to lapw1.def. the following

Re: [Wien] Issues with parallel runs

a single host (local workstation), I run: run_lapw -p > > lapw0 ends fine, but the lapw1 returns > bash: mpirun: command not found > > The same error occurs if I just try > x lapw1 -p > > However, which mpirun > returns > /opt/intel/compilers_and_libraries_2019.1.144/linu

Re: [Wien] Bandstructure with SOC

Try using -so with lapw1, lapw2 (and if needed also with lapwso) KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Fri, 8 Nov 2019, prasad jayasena wrote: Dear wien2k community I am using WIEN2k Version 18.2 and am

[Wien] Problem with running scf calculation

: Command not found. LAPW0 END LAPW1 END FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error

[Wien] core dumped

/intel64 -lsvml -openmp -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread error: command /home/surendra/wien2k/lapw1 uplapw1.def failed

[Wien] core dumped

current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread error: command /home/surendra/wien2k/lapw1 uplapw1.def failed 56.313u 1.337s 0:16.06 358.9%0+0k 0+2296io 0pf+0w lapw1 -up

[Wien] x_lapw

nn, and give the Unmatched '. error. On the other hand, if I change x nn to nn nn.def, the commander just run properly. It is the same thing when employed run_lapw. x lapw0 or x lapw1 do not work, while lapw0 lapw0.def and lapw1 lapw.def work fine. I guess maybe there is a bug in the x_lapw

[Wien] error In source file qmix7.F

at zeus.theochem.tuwien.ac.at Date: Wed, 18 May 2011 10:36:40 +0100 Subject: error In source file qmix7.F Dear Prof. Perer Blaha, I want to calculat the MMT of a Supercell for that I run an SCF calculation after 17 cycle i got this error: stop error In source file qmix7.F, at line number 258

[Wien] errors WIEN2K

is reported : Commandline: x dstart -c -c Program input is: DSTART - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w and File: /home/tetyana/WIEN2k/TiC/uplapw1.error Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename

[Wien] error In source file qmix7.F

Does the error occur only after several scf cycles? Always after the same number of cycles ? Did you modify case.inm in some strange way ? Also: ls -als *.broy* Which files exist and what size do they have ?? Am 28.05.2011 15:50, schrieb mouhamed mahdi: Dear Prof. Perer Blaha, thank you

Re: [Wien] Cannot run kpoint parallel jobs - only serial. _An offer to developers_

+11064io 4pf+0w Dear Robert, It looks like lapw1 does not work at all, due to wrong setting in the file parallel_options There should be: setenv USE_REMOTE 0 Two months ago, we have already had a letter with this problem here in the mailing list. (error in lapw2 - parallel of Mar 22 2013) I'd

Re: [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization

wrote: Dear all, I am running wien2k version on Ubuntu 12.04 system. i am Calculating SCF for CoFeMnSn heusler alloys using PBE-GGA 96 approximation, Rmt*Kmax = 7.0 after 3 cycle completely successful run then following error occurs in dnlapw1.error file Error in LAPW1 'INILPW' - can't open unit

Re: [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization

96 approximation, Rmt*Kmax = 7.0 after 3 cycle completely successful run then following error occurs in dnlapw1.error file Error in LAPW1 'INILPW' - can't open unit: 10 'INILPW' -filename: /CoFeMnSn.vectordn 'INILPW' - status: unknown form: unformatted 'LAPW1' - INILPW

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] Persisting LOPW and LAPW1 errors

statement is Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 According to UG and M.list suggestions ( decresing Rkmax, switching to broading method (TEMP=0.02), increasing Gmax values, reducing mixing factor to 0.1

[Wien] Error in SO

Dear WIEN2k, I did the SO in my calculation, but there is an error : Calculating CoS2 in /home/llh1/WIEN2k/CoS2 on localhost.localdomain with PID 24045 using WIEN2k_11.1 (Release 14/6/2011) in /home/llh1/wien start (Wed Apr 9 10:39:34 CST 2014) with lapw0 (40/99 to go) cycle

Re: [Wien] Error in SO

) 4040.031u 48.070s 1:30:32.12 75.2% 0+0k 0+0io 0pf+0w lapw1 -dn (12:10:13) 3980.955u 48.090s 1:34:28.69 71.0% 0+0k 0+0io 0pf+0w lapwso -up (13:44:42) 0.132u 0.016s 0:00.36 38.8% 0+0k 0+0io 15pf+0w error: command /home/llh1/wien/lapwso lapwso.def failed stop error

[Wien] Problem with dstart in new version 17.1

by lapw0, lapw1, lapw2.) No error appears when initializing the calculation with dstart from Version 16.1 (only dstart, but all other routines from 17.1). The problem appears not for just this structure file but also for other similar compounds (I checked carefully) The dstart problem does

Re: [Wien] Error in HF calculation

& the server got stopped. After the recovery, while I started to run -hf again, the following error occurs (as shown in STDOUT) STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END STOP LAPW2 END STOP CORE END STOP CORE END STOP HFEND At line 151 of

Re: [Wien] Error in HF calculation

to run -hf for a 16 atom cell. The > > simulation was running smoothly while at some time, power failure > > occurred & the server got stopped. After the recovery, while I started > > to run -hf again, the following error occurs (as shown in STDOUT) > > STOP LAPW0 END &

[Wien] Error in HF calculation

STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END STOP LAPW2 END STOP CORE END STOP CORE END STOP HFEND At line 151 of file read_cnk_tmp_.F (unit = 11, file = 'Li10C3B3_771.vectorhfdn_old') Fortran runtime error: End of file Error termination. Backtrace

[Wien] parallel wien2k

-i 40 -fc ?I? instead Then lapw0 finishes without a problem but the program doesn?t branch to lapw1. An error message is generated when doing the test ?if ($fcut == 0) goto lapw1 I was able to do ?run_lapw -p -i 40 ?I?, without the ?-fc? option at all and was able to finish ?lapw0 ?p

[Wien] strange time using -it switch

a corresponding line on your window (or in the dayfile for a run_lapw). else endif endif end else exit 0 and here it exits without error. I cannot see any error. (Whatever this invalid null command is ...??) Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null

[Wien] urgent help required

We need more information: Is this error reproducible ? Does it occur again when you run another scf cycle (run_lapw) ? cat lapw1.def cat lapw2.def ls -alsrt *vector (or if you are using $SCRATCH: ls -alsrt $SCRATCH/*.vector ) do you have enough disk space ( df) ? Am 30.01.2012 07

[Wien] L2main - QTL-B Error with spin-orbit caluclation

this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at

[Wien] L2main - QTL-B Error with spin-orbit caluclation

**] L2main - QTL-B Error with spin-orbit caluclation ** ** Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw

[Wien] calculation of the effective U in APW method

SCF cycle after that i replace in1, in2, incdn incup file with the files given in the document. This is the error occur during SCF cycle, after i replace in1,in2, incup incdn as given in the document above mention LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END

[Wien] Re : error lapw1 unit 18

search at: http://www.wien2k.at/reg_user/mailing_list/ On 5/20/2012 3:39 PM, Mouna Mesbahi wrote: hello; Please I have a system in which I have a nickel atom (transition material) in the optimization stage I afffiche error in lapw1 (can not open unit 18) how to solve this problem please thank

[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

I'd expect something else went wrong. The error in line 518 in fermi.F is atypical. Are your input files ok ? Are your eigenvalues from lapw1 reasonable ? Am 01.10.2012 15:43, schrieb yedu kondalu: Dear users and experts, So far, we are doing calculations using WIEN2k 11.1 version and we

Re: [Wien] An error while performing SCF

the following now. I am using wien2k_12 version. I tried to perform an SCF for a transition metal doped CdTe for 25 percent doping concentration. My system is Lenovo (laptop) core i5 with 4GB RAM. When SCF starts, it proceeds as Show STDOUT LAPW0 END LAPW1 END LAPW1 END After this, SCF runs

Re: [Wien] Problem in SO calculation

Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/**faq/qtlb.htmlhttp://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END

Re: [Wien] Problem in SO calculation

28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END

Re: [Wien] runing error: forrtl: severe (71): integer divide by zero

Thank you very much. It works. I remove -DINTEL_VML and recompile lapw1. When I submit the job the lapw1 has no error, the other program output similar error. So, as Laurence Marks said in the link you gave, I might have a bad libsvml and/or incompatible versions/ifort or similar

[Wien] error in GGA+U calculation for 2D structure

Dear All, i found error during GGA+U Calculation for 2D structure of Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed procedure for GGA +U calculation for 2D structure? is same as bulk. stop error lapw1c 00403F79 Unknown Unknown

Re: [Wien] error in GGA+U calculation for 2D structure

It looks like natorb in the inorb file should be 6, but it is 2. On 6/16/2015 10:24 PM, vishal jain wrote: Dear All, i found error during GGA+U Calculation for 2D structure of Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed procedure for GGA +U calculation for 2D

Re: [Wien] problem with w2w

You might want to try my patch (w2w_main.patch), which you can get at https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 (click WIEN2k-Patches and Download ZIP)? I think this will improve the error message in w2w.error from what you got to: 'w2w' - can't open definition file w2w.def

Re: [Wien] FW: Error in lapw1

this error: " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= 0 'SELECT' - E-bottom -0.10368 E-top -200.0 " !!. I have made one iteration without errors. Write us all information necessary to reproduce the error. Does the first structure witho

[Wien] Errors in WIENNCM

the same calculation with wienncm on a different cluster on which a different version of ifort and mkl (composer_xe_2015.2.164) is installed. Again, the code is compiled without any error report, and wien2k runs perfectly, but wienncm crushes at the lapw1 step with the following error message

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

.) Jian-Xin Zhu schrieb: Dear Prof. Blaha and Wien2k users, I searched through the archive again and found Prof. Blaha has suggested using cat case.output1_1 case.output1_2 ... case.output1 after the procedure x lapw1 -p x lapwso -p x lapw2 -so -fermi -p and render the Fermi surface

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