ABINIT Discussion Forums

hello all:
when i try to calculated the Raman spectra of LIBH4 by using the tnlo_x serious input files, first i optimize the structure and relax all the atoms. Second, Linear and nonlinear response calculation for LiBH4, for the purpose of get the DDB files. then Merge and Analysis of the DDB. but the problem occured in the process of analysis of the DDB.
detail information about the problem:
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 0.021 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 2.804 and twall 2.804 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
and i up load some related files behind the question. and
so i wanna to know the reason of this problem occure, and how can i solveit????

you need to give more information about the execution - segfault is useless. In particular run without redirecting output and see what the end of stdout is, and also try to run with a debugger to see where the segfault appears. Another possibility is valgrind:
valgrind `which abinit` < t.files


Matthieu

Dear friends:
thank you for your reply, i upload some related files, and waiting for your reply....

mverstra wrote:you need to give more information about the execution - segfault is useless. In particular run without redirecting output and see what the end of stdout is, and also try to run with a debugger to see where the segfault appears. Another possibility is valgrind:
valgrind `which abinit` < t.files


Matthieu

thank you for your reply, and i upload some related files this time .waiting for your reply