[Pw_forum] Reg: Not able to get mean square displacements for all atoms

Peram sreenivasa reddy peramsreenivas at gmail.com
Sun Apr 14 14:19:29 CEST 2013


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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