Dear all,
In my QHA calculations i am getting mean square
displacements for some atoms only. For remaining atoms it is showing like
bellow. May i know the reason please. This is happening for some compounds
only.
equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line
Source
Mean_square_displ 000000000047D58D Unknown Unknown Unknown
Mean_square_displ 000000000047C095 Unknown Unknown Unknown
Mean_square_displ 0000000000434CF0 Unknown Unknown Unknown
Mean_square_displ 000000000040537F Unknown Unknown Unknown
Mean_square_displ 0000000000404BB2 Unknown Unknown Unknown
Mean_square_displ 000000000041A24C Unknown Unknown Unknown
Mean_square_displ 0000000000401349 Unknown Unknown Unknown
Mean_square_displ 00000000004011CC Unknown Unknown Unknown
Mean_square_displ 0000000000488554 Unknown Unknown Unknown
Mean_square_displ 00000000004010A1 Unknown Unknown Unknown
mv: cannot stat `Displacements': No such file or directory
equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line
Source
Mean_square_displ 000000000047D58D Unknown Unknown Unknown
Mean_square_displ 000000000047C095 Unknown Unknown Unknown
Mean_square_displ 0000000000434CF0 Unknown Unknown Unknown
Mean_square_displ 000000000040537F Unknown Unknown Unknown
Mean_square_displ 0000000000404BB2 Unknown Unknown Unknown
Mean_square_displ 000000000041A24C Unknown Unknown Unknown
Mean_square_displ 0000000000401349 Unknown Unknown Unknown
Mean_square_displ 00000000004011CC Unknown Unknown Unknown
Mean_square_displ 0000000000488554 Unknown Unknown Unknown
Mean_square_displ 00000000004010A1 Unknown Unknown Unknown
mv: cannot stat `Displacements': No such file or directory
equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line
Source
Mean_square_displ 000000000047D58D Unknown Unknown Unknown
Mean_square_displ 000000000047C095 Unknown Unknown Unknown
Mean_square_displ 0000000000434CF0 Unknown Unknown Unknown
Mean_square_displ 000000000040537F Unknown Unknown Unknown
Mean_square_displ 0000000000404BB2 Unknown Unknown Unknown
Mean_square_displ 000000000041A24C Unknown Unknown Unknown
Mean_square_displ 0000000000401349 Unknown Unknown Unknown
Mean_square_displ 00000000004011CC Unknown Unknown Unknown
Mean_square_displ 0000000000488554 Unknown Unknown Unknown
Mean_square_displ 00000000004010A1 Unknown Unknown Unknown
mv: cannot stat `Displacements': No such file or directory
Thank you.
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