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[求助]
A segmentation fault when doing LiBH4 Raman spectra calculation
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Dear friends: When i calculated the Raman Spectra by following the process of tnlo*, this Segmentation Fault occur. First, I optimized the crystal parameters and relax the atoms, second, i calculated Linear and nonlinear response calculation for LiBH4, and got the tnlo_2o_DS4_DDB and the tnlo_2o_DS5_DDB . Then Merge and Analysis of the DDB. But when Analysis the DDB, the output are as follows: Give name for formatted input file : - tnlo_5.in Give name for formatted output file : - tnlo_5.out Give name for input derivative database : - tnlo_4.ddb.out Give name for output molecular dynamics : - tnlo_5_dummy1 Give name for input elphon matrix elements (GKK file) : - tnlo_5_dummy2 Give root name for elphon output files : - tnlo_5_dummy3 Give name for file containing ddk filenames for elphon/transport : - Read the input file -begin at tcpu 0.001 and twall 0.000 sec inprep8 : open file tnlo_4.ddb.out inprep8 : nband(1)= 16 occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 instrng : 40 lines of input have been read will read the inputs completely read the inputs completely ================================================================================ -outvars9: echo values of input variables ---------------------- Flags : dieflag 1 nlflag 1 elaflag 3 instrflag 1 piezoflag 3 Miscellaneous information : eivec 1 asr 1 chneut 2 Frequency information : nfreq 1 frmin 0.00000000E+00 frmax 1.00000000E+01 Non-linear response information : alphon 1 prtmbm 1 ramansr 1 First list of wavevector (reduced coord.) : nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 Second list of wavevector (cart. coord.) : nph2l 1 qph2l 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00 ================================================================================ read the DDB information and perform some checks -begin at tcpu 0.022 and twall 0.022 sec Unit cell volume ucvol= 1.3004746E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees symatm: atom number 1 is reached starting at atom 1 5 3 7 2 6 4 8 symatm: atom number 2 is reached starting at atom 2 6 4 8 1 5 3 7 symatm: atom number 3 is reached starting at atom 3 7 1 5 4 8 2 6 symatm: atom number 4 is reached starting at atom 4 8 2 6 3 7 1 5 symatm: atom number 5 is reached starting at atom 5 1 7 3 6 2 8 4 symatm: atom number 6 is reached starting at atom 6 2 8 4 5 1 7 3 symatm: atom number 7 is reached starting at atom 7 3 5 1 8 4 6 2 symatm: atom number 8 is reached starting at atom 8 4 6 2 7 3 5 1 symatm: atom number 9 is reached starting at atom 9 13 13 9 11 15 15 11 symatm: atom number 10 is reached starting at atom 10 14 14 10 12 16 16 12 symatm: atom number 11 is reached starting at atom 11 15 15 11 9 13 13 9 symatm: atom number 12 is reached starting at atom 12 16 16 12 10 14 14 10 symatm: atom number 13 is reached starting at atom 13 9 9 13 15 11 11 15 symatm: atom number 14 is reached starting at atom 14 10 10 14 16 12 12 16 symatm: atom number 15 is reached starting at atom 15 11 11 15 13 9 9 13 symatm: atom number 16 is reached starting at atom 16 12 12 16 14 10 10 14 symatm: atom number 17 is reached starting at atom 17 19 19 17 18 20 20 18 symatm: atom number 18 is reached starting at atom 18 20 20 18 17 19 19 17 symatm: atom number 19 is reached starting at atom 19 17 17 19 20 18 18 20 symatm: atom number 20 is reached starting at atom 20 18 18 20 19 17 17 19 symatm: atom number 21 is reached starting at atom 21 23 23 21 22 24 24 22 symatm: atom number 22 is reached starting at atom 22 24 24 22 21 23 23 21 symatm: atom number 23 is reached starting at atom 23 21 21 23 24 22 22 24 symatm: atom number 24 is reached starting at atom 24 22 22 24 23 21 21 23 rdddb9 : read 2 blocks from the input DDB symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) Now the whole DDB is in central memory gtblk9 : enter gtblk9 gtblk9 : found blok number 1 agree with specifications asria9 : imposition of the ASR for the interatomic forces. gtblk9 : enter gtblk9 gtblk9 : found blok number 1 agree with specifications ================================================================================ Dielectric Tensor and Effective Charges -begin at tcpu 2.889 and twall 2.889 sec The Gamma block is : 1 anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges Now, the imaginary part of the dynamical matrix is zeroed Dielectric Tensor 2.586812E+00 -5.580669E-18 -8.847202E-17 1.386166E-17 2.725360E+00 2.147893E-17 -1.539646E-16 7.517624E-17 2.582401E+00 Effectives Charges atom 1 -1.965848E-01 -1.467082E-01 -2.030189E-02 -1.571011E-01 -3.750765E-01 4.041993E-02 -2.989299E-02 2.191281E-02 -1.536081E-01 atom 2 -1.965848E-01 -1.467082E-01 2.030189E-02 -1.571011E-01 -3.750765E-01 -4.041993E-02 2.989299E-02 -2.191281E-02 -1.536081E-01 atom 3 -1.965848E-01 1.467082E-01 -2.030189E-02 1.571011E-01 -3.750765E-01 -4.041993E-02 -2.989299E-02 -2.191281E-02 -1.536081E-01 atom 4 -1.965848E-01 1.467082E-01 2.030189E-02 1.571011E-01 -3.750765E-01 4.041993E-02 2.989299E-02 2.191281E-02 -1.536081E-01 atom 5 -1.965848E-01 -1.467082E-01 -2.030189E-02 -1.571011E-01 -3.750765E-01 4.041993E-02 -2.989299E-02 2.191281E-02 -1.536081E-01 atom 6 -1.965848E-01 -1.467082E-01 2.030189E-02 -1.571011E-01 -3.750765E-01 -4.041993E-02 2.989299E-02 -2.191281E-02 -1.536081E-01 atom 7 -1.965848E-01 1.467082E-01 -2.030189E-02 1.571011E-01 -3.750765E-01 -4.041993E-02 -2.989299E-02 -2.191281E-02 -1.536081E-01 atom 8 -1.965848E-01 1.467082E-01 2.030189E-02 1.571011E-01 -3.750765E-01 4.041993E-02 2.989299E-02 2.191281E-02 -1.536081E-01 atom 9 -2.396952E-01 2.935706E-13 1.411580E-01 -2.337335E-11 -1.556548E-01 -1.840330E-12 1.476609E-01 8.097731E-12 -2.819322E-01 atom 10 -2.880861E-01 2.997688E-13 9.893199E-02 -2.388819E-11 -1.251834E-01 -1.880773E-12 1.018663E-01 8.276255E-12 -3.450023E-01 atom 11 -2.396952E-01 2.937219E-13 -1.411580E-01 -2.337314E-11 -1.556548E-01 -1.840090E-12 -1.476609E-01 8.097833E-12 -2.819322E-01 atom 12 -2.880861E-01 3.001286E-13 -9.893200E-02 -2.388779E-11 -1.251834E-01 -1.880763E-12 -1.018663E-01 8.276180E-12 -3.450023E-01 atom 13 -2.396952E-01 2.938039E-13 1.411580E-01 -2.337285E-11 -1.556548E-01 -1.840730E-12 1.476609E-01 8.097261E-12 -2.819322E-01 atom 14 -2.880861E-01 3.003255E-13 9.893200E-02 -2.388780E-11 -1.251834E-01 -1.881141E-12 1.018663E-01 8.275503E-12 -3.450023E-01 atom 15 -2.396952E-01 2.934318E-13 -1.411580E-01 -2.337338E-11 -1.556548E-01 -1.840451E-12 -1.476609E-01 8.097551E-12 -2.819322E-01 atom 16 -2.880861E-01 2.999663E-13 -9.893200E-02 -2.388813E-11 -1.251834E-01 -1.881049E-12 -1.018663E-01 8.275617E-12 -3.450023E-01 atom 17 9.544588E-01 -1.536736E-15 1.940705E-01 1.134948E-13 1.058911E+00 9.036603E-15 1.373797E-01 -3.913359E-14 1.004483E+00 atom 18 9.544588E-01 -1.400036E-15 -1.940705E-01 1.134360E-13 1.058911E+00 9.163645E-15 -1.373797E-01 -3.911260E-14 1.004483E+00 atom 19 9.544588E-01 -1.371672E-15 1.940705E-01 1.133858E-13 1.058911E+00 8.880812E-15 1.373797E-01 -3.942633E-14 1.004483E+00 atom 20 9.544588E-01 -1.506824E-15 -1.940705E-01 1.134872E-13 1.058911E+00 8.976762E-15 -1.373797E-01 -3.942921E-14 1.004483E+00 atom 21 -3.350796E-02 7.288277E-13 -1.006070E-01 -5.804294E-11 -2.791935E-02 -4.570315E-12 -1.072615E-01 2.010851E-11 -7.033260E-02 atom 22 -3.350796E-02 7.288644E-13 1.006070E-01 -5.804215E-11 -2.791935E-02 -4.570663E-12 1.072615E-01 2.010848E-11 -7.033260E-02 atom 23 -3.350796E-02 7.286435E-13 -1.006070E-01 -5.804232E-11 -2.791935E-02 -4.570358E-12 -1.072615E-01 2.010815E-11 -7.033260E-02 atom 24 -3.350796E-02 7.293523E-13 1.006070E-01 -5.804242E-11 -2.791935E-02 -4.571231E-12 1.072615E-01 2.010802E-11 -7.033260E-02 gtblk9 : enter gtblk9 gtblk9 : COMMENT - The blok 1 with type 1, does not match the requirement rftyp= 3. gtblk9 : found blok number 2 agree with specifications Segmentation fault the tnlo_5.out is upload, and if you wanna the detail information,please contact me with email: songqi1030@gmail.com |
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