Dear QE-GIPAW users and developers,
I am trying to calculate hyperfine coupling constants for various solids containing Cu. For 4 different solids SCF and GIPAW calculations finished successfully. For 1 solid, after successful SCF calculation, GIPAW immediately ended with the following report: Error in routine gipaw_readin (1): reading inputgipaw namelist The fifth solid system contains the largest number of atoms in the unit cell. Otherwise, the format of gipaw input files is the same for all five solids. The same error is reported for jobs 'hypefine' and 'nmr', and for two different sets of gipaw pseudopotentials (ones from Davide Ceresoli and ones from PS library). Does anybody know what could be the reason for gipaw not being able to start the calculation and how to overcome the problem? I am using PWSCF v 6.3 and GIPAW v 6.3. Thanks in advance and best regards Gregor Gregor Mali National Institute of Chemsitry Hajdrihova 19 SI-1001 Ljubljana Slovenia
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