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781) VASP2BoltzTraP Interface
788) Normalized Trace of Interatomic Force Constant Tensors
789) Sort Phonon Band Structure for Phononpy
0) Quit
9) Back
------------>>
789
+---------------------------------------------------------------+
Developer: Peng-Fei Liu
From: China Spallation Neutron Source
Email: pfliu@ihep.ac.cn
Ref1: Phys. Rev. B, 2018, 98, 235426
+---------------------------------------------------------------+
+---------------------------------------------------------------+
We find band.yaml
+---------------------------------------------------------------+
Read data...
+---------------------------------------------------------------+
q_no: 204
+---------------------------------------------------------------+
Reciprocal lattice...
0.085589370 0.000000000 0.000000000
0.000000000 0.148696230 0.000000000
0.000000000 0.000000000 0.066978310
+---------------------------------------------------------------+
atom_no: 28
+---------------------------------------------------------------+
Read omega...
forrtl: severe (59): list-directed I/O syntax error, unit 1001, file /data/liurong/Bchaodao/HB/B26/new2/chanza+P4B24/P4B24/scf2/elph/band.yaml
Image PC Routine Line Source
vaspkit 00000000008FEFDB Unknown Unknown Unknown
vaspkit 000000000093908B Unknown Unknown Unknown
vaspkit 00000000007A11E0 readdata_ 170 yaml2band.F90
vaspkit 000000000079DD53 get_sorted_phonon 342 yaml2band.F90
vaspkit 000000000079BD22 interface_kit_ 23 interfacekit.F90
vaspkit 00000000006EFE2E task_ 421 task.F90
vaspkit 00000000005EB092 mainmenu_ 41 mainmenu.F90
vaspkit 00000000006B4E26 MAIN__ 27 main.F90
vaspkit 00000000004085A2 Unknown Unknown Unknown
libc-2.17.so 00002B85725ED555 __libc_start_main Unknown Unknown
vaspkit 00000000004084A9 Unknown Unknown Unknown
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发表于 2024-11-20 12:39:13
楼主