L2main-QTL-B Error /FERMI – ENERGY( TETRAH.M.) = 0.04853/ /QTL-B VALUE .EQ. 305.52496 in band of energy 0.00000/ I searched mailing list and found some advice from Pr. Blaha but problem was not solved. 1) changing default Etriel 0.3 to 0.8 and 0.1 in MoS2100.in1 (Reff : Pr. Blaha) 2) using runsp_lapw -in1orig -ec 0.00001 (Reff : Pr. Blaha), In some cases (mostly when the spheres are extremely small or you have heavy elements) it may even happen, that during the (first or later) scf-cycle LAPW2 stops with a QTL-B error . FORTRAN STOP L2main – QTL-B Error´ To find out more about an error (in general) you should check the error files:, 9/18/2014 · Since lapw2. error has non-zero length: /susi/pblaha/lapw/fccpt> cat lapw2. error ‘ l2main ‘ – QTL-B.GT.15.
Ghostbands, check scf files Since the error is in lapw2, you need to check case.scf2:, Please help me that how to solve the following problem. Error in LAPW2. ‘ l2main ‘ – QTL-B.GT.15.
Ghostbands, check scf files. Regards. Sikander..
STOP L2main – QTL-B Error > stop error ===== ‘ l2main ‘ – QTL-B.GT.15.
Ghostbands, check scf files ===== QTL-B VALUE .EQ. 218.69386 in Band of energy -0.35092 ATOM= 3 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters or use .
The standard flow is: > > init_lapw -b -sp -numk 2500 > runsp_lapw -p > initso_lapw > runsp_lapw -p -so > > The runsp_lapw -p can normally finish, but the runsp_lapw -p -so > always gives a error L2main – QTL-B Error.
6/12/2018 · ???????? ?????????????, 4/6/2011 · This should remove problems when two E-parameters of the same atom and l come too close together (eg. C-atom) coors.f: support for NMR (korig, NUME=NMAT) lopw.f (PW exhausted error fixed with second pass) iter-diag will stop when cholesky- error appears (and run-scripts will do full-diag step) select.f (search-ranges modified), Use. Load the module of the desired version (e.g.
module add wien2k-12.1), which makes all the Wien2k binary files available for use. If you need to use k-point parallelization, you need to generate .machines file to working directory. For file generation you can use the script wien2k_machines, eg: /software/wien2k-14.2/wien2k/wien2k_machines > .
