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i have used also 500 bands. occopt 7, occopt 3, again default settings(75 bands). That is, i have tried everything. But bandgap didn't change. Band gap is between 78 and 79. But it must be between 72 and 73. Help pls? All (fhi, tm,...) LDA and GGA pseudopotentials and paw data sets have been tried b...

Thanks...

But i have used also 500 bands. occopt 7, occopt 3, again default settings(75 bands). But it didnt change. Everytime band gap is between 78 and 79. But it must be between 72 and 73. Help pls?

My imput file: #----------------------------------------------------------- #optcell optcell 1 ionmov 3 ntime 150 dilatmx 1.04 ecutsm 0.5 toldfe 1.0d-6 iscf 7 nband 138 #----------------------------------------------------------- # Data common to the three different datasets # Definition of the unit...

My crystal complex has totally 144 valence electrons and 72 band in fhi pseudopotential. But after optimization and energy calculations, bands are found 78 and valence electrons are 156 electrons. Why? the system is relaxed and i uses optcell = 1, 3, 7 and other pseudopotentials. But, it didn't chan...

Try to compile with FCFLAGS="-g -O2", or use a more recent GCC version if you can. Hi, pouillon i have a big problem... i use abinit 7.4 source packgace in windows 7 64 bit operating system and when i use GW calculation for band sturcture converging of A3(BO3)2 crystal. Dielectric constan...

You have configured Abinit with MPI support, which means that it has to be run through the MPI runner. You thus have to type: ./runtests.py -n 4 fast See the output of "./runtests.py -h" for more details. Hi, pouillon i have a big problem... i use abinit 7.4 source packgace in windows 7 6...

Hi, i have a big problem. i use abinit 7.4 source packgace in windows 7 64 bit operating system and when i use GW calculation for band sturcture converging of A3(BO3)2 crystal. Dielectric constant is not calculated. Results: For q-point: 0.000010 0.000020 0.000030 dielectric constant = ******** diel...

Hi, i have a big problem. i use abinit 7.4 source packgace in windows 7 64 bit operating system and when i use GW calculation for band sturcture converging of A3(BO3)2 crystal. Dielectric constant is not calculated. Results: For q-point: 0.000010 0.000020 0.000030 dielectric constant = ******** diel...