Dear Wien2k users, I have generated the anatase (tetragonal) TiO2 structure with lattice parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O (0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123; 0.7938,0.7938,0.5877). The RMT value was set to 1.80 and 1.63 for Ti and O respectively. But after initializing the calculation when i was running the SCF calculation that time the following error has been occurred. Kindly help me in finding the mistake. Thanks in advance.
I've successfully completed the rutile and columbite phase for the same material and studied their pressure induced phase transition. cd /home/anupriya/WIEN2k/antio2-6;run_lapw -ec 0.0001 -NI hup: Command not found. head: cannot open 'antio2-6.inm' for reading: No such file or directory head: cannot open 'antio2-6.inm' for reading: No such file or directory no antio2-6.clmsum(_old) file found, which is necessary for lapw0 ! > stop error
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