Dear all, I am attempting to run an mBJ scf calculation on tetragonal CuInS2. I have already run the non-mbJ scf calculation and am attempting to set up the *vresp files to run the mBJ calculation. Here is what happens:
dp3 at head:CuInS2$ run_lapw -NI -i 1 LAPW0 END LAPW1 END forrtl: severe (64): input conversion error, unit 1001, file /home/dp3/CuInS2/031 Image PC Routine Line Source lapw2c 000000000051FF9D Unknown Unknown Unknown lapw2c 000000000051EAA5 Unknown Unknown Unknown lapw2c 00000000004BE0F9 Unknown Unknown Unknown lapw2c 00000000004780F8 Unknown Unknown Unknown lapw2c 0000000000477908 Unknown Unknown Unknown lapw2c 000000000049A83B Unknown Unknown Unknown lapw2c 0000000000460CB2 outp_ 180 outp.f lapw2c 00000000004531C5 l2main_ 1710 l2main_tmp_.F lapw2c 000000000045C7A3 MAIN__ 546 lapw2_tmp_.F lapw2c 0000000000403E0C Unknown Unknown Unknown libc.so.6 00002B9F7642A586 Unknown Unknown Unknown lapw2c 0000000000403D09 Unknown Unknown Unknown > stop error I am using version 10.1 and have identical problems with two other isostructural materials. Has anyone else experienced this problem? I attach the case.in0 file. Thanks in advance, David Parker TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) R2V IFFT (R2V) 40 40 90 2.00 1 min IFFT-parameters, enhancement factor, iprint