Re: [Wien] wien2k
Specific to the two problems you mentioned: While it is possible, that small differences occur due to code improvements, most of the time the reason is simple: You, or the authors of that paper, have done something wrong. a) You do not say which material you investigate, but I guess that your structure definition (case.struct) is wrong. At least this is most of the time the reason for such reports. But since we don't know the details, I can only speculate b) A gap of 1.2 or 1.0 is at least similar. The differences can stem from: i) volume (eg. experimental vs. theoretically optimized vol ??? ii) optical gap vs. fundamental gap, direct vs. indirect gap (see previous discussions in the mailing list, the optical gap can be larger than the fundamental one) iii) either you or the authors of that paper quote a wrong number. Next to :GAP in the scf file there is a warning: if you use a proper k-mesh. One always has to check this :GAP value and compare it vs. a detailed bandstructure plot, identifying the position of VBM and CBM. If the scf k-mesh is course or does not contain Gamma (shifted mesh), the quoted :GAP may be too large. iv) different xc-functional ? On 2/11/2017 3:10 AM, Rajneesh Chaurasiya wrote: Dear Wien2k user, can any one tell me, how to check that wien2k is installed properly or not...because when i am trying reproduce data of published paper then it gives QTLB -error, segmentation fault error, Cannot allocate array - overflow on array size and many more.. what will be the possible cases for these error ...while i am using the same lattice parameter, RMT and other input parameter mention in the published paper.. one more doubt related to the properties one author has been published the paper one particular material and reported band gap value of 1.2eV but i found 1eV while i am using the same input parameter reported in published paper.. these all above papers used wien2k code to compute the properties... What will be the possible reason? -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Optic calculation in paralel mode
Dear wien2k user
I am running optic calculation in paralel mode using lastest version of
Wien2k namely wien2k 16.1 version. do nothing but run paralel mode optic
calculation gives me error message you can see it below
running OPTIC in parallel mode
[1] 28950
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28970
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28990
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29010
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29030
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29050
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29070
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29090
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29110
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29141
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29161
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29190
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29210
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29230
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29250
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
** OPTIC crashed!
0.119u 0.513s 0:15.35 4.0% 0+0k 3344+1608io 9pf+0w
error: command /home/murat/wien2k/opticpara optic.def failed
How can ı fix this error any suggestion. thanks for advance
P.S: ı could not come cross with this error message searching through
ols e mail messages
--
Yrd Doc Dr. Murat Aycibin
Van Yuzuncu Yil Universitesi
Fizik Bolumu
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[Wien] (no subject)
Dear Wien2K users,Hello whene i calculat the band structure of a half Hausleur compound, I find an inderect gap. but the fermi level 'EF' is above the conduction band. if this result normal?. and if this compound is a semi-conducteur? thank's. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
