ABINIT Discussion Forums

Hello,
i am having some troubles using hte thermal flag in anaddb. With this input (i am trying it for graphene):

!Flags
thmflag 1 ! Thermodynamical properties flag
ifcflag 1 ! Interatomic force constant flag
!natific 2
!atific 1 2
brav 1

nph1l 121

qph1l
0 0 0 1.0
0.0125 0 0 1.0
0.025 0 0 1.0
0.0375 0 0 1.0
0.05 0 0 1.0
0.0625 0 0 1.0
0.075 0 0 1.0
0.0875 0 0 1.0
0.1 0 0 1.0
0.1125 0 0 1.0
0.125 0 0 1.0
0.1375 0 0 1.0
0.15 0 0 1.0
0.1625 0 0 1.0
0.175 0 0 1.0
0.1875 0 0 1.0
0.2 0 0 1.0
0.2125 0 0 1.0
0.225 0 0 1.0
0.2375 0 0 1.0
0.25 0 0 1.0
0.2625 0 0 1.0
0.275 0 0 1.0
0.2875 0 0 1.0
0.3 0 0 1.0
0.3125 0 0 1.0
0.325 0 0 1.0
0.3375 0 0 1.0
0.35 0 0 1.0
0.3625 0 0 1.0
0.375 0 0 1.0
0.3875 0 0 1.0
0.4 0 0 1.0
0.4125 0 0 1.0
0.425 0 0 1.0
0.4375 0 0 1.0
0.45 0 0 1.0
0.4625 0 0 1.0
0.475 0 0 1.0
0.4875 0 0 1.0
0.5 0 0 1.0
0.49583 0.008333 0 1.0
0.4916666 0.016666 0 1.0
0.48749994 0.025 0 1.0
0.48333328 0.0333333 0 1.0
0.47916661 0.04166 0 1.0
0.474999943 0.05 0 1.0
0.470833276 0.05833 0 1.0
0.466666609 0.0666 0 1.0
0.462499942 0.075 0 1.0
0.458333275 0.0833 0 1.0
0.454166608 0.09166 0 1.0
0.449999941 0.1 0 1.0
0.445833274 0.1083 0 1.0
0.441666604 0.116667 0 1.0
0.437499937 0.125 0 1.0
0.43333327 0.1333 0 1.0
0.429166603 0.14166 0 1.0
0.424999936 0.15 0 1.0
0.420833269 0.158333 0 1.0
0.416666602 0.16666 0 1.0
0.412499935 0.175 0 1.0
0.408333268 0.18333 0 1.0
0.404166601 0.19166 0 1.0
0.399999934 0.2 0 1.0
0.395833267 0.208333 0 1.0
0.3916666 0.21666 0 1.0
0.387499933 0.225 0 1.0
0.383333266 0.23333 0 1.0
0.379166599 0.241667 0 1.0
0.374999932 0.25 0 1.0
0.370833265 0.258333 0 1.0
0.366666598 0.266667 0 1.0
0.362499931 0.275 0 1.0
0.358333264 0.283333 0 1.0
0.354166597 0.291667 0 1.0
0.34999993 0.3 0 1.0
0.34583326 0.30833 0 1.0
0.3416666 0.316667 0 1.0
0.3374999 0.325 0 1.0
0.333333 0.333333 0 1.0
0.325 0.325 0 1.0
0.316667 0.316667 0 1.0
0.308333 0.308333 0 1.0
0.3 0.3 0 1.0
0.291667 0.291667 0 1.0
0.283333 0.283333 0 1.0
0.275 0.275 0 1.0
0.266667 0.266667 0 1.0
0.258333 0.258333 0 1.0
0.25 0.25 0 1.0
0.241667 0.241667 0 1.0
0.233333 0.233333 0 1.0
0.225 0.225 0 1.0
0.216667 0.216667 0 1.0
0.208333 0.208333 0 1.0
0.2 0.2 0 1.0
0.191667 0.191667 0 1.0
0.183333 0.183333 0 1.0
0.175 0.175 0 1.0
0.166667 0.166667 0 1.0
0.158333 0.158333 0 1.0
0.15 0.15 0 1.0
0.141667 0.141667 0 1.0
0.133333 0.133333 0 1.0
0.125 0.125 0 1.0
0.116667 0.116667 0 1.0
0.108333 0.108333 0 1.0
0.1 0.1 0 1.0
0.0916666 0.0916666 0 1.0
0.0833333 0.0833333 0 1.0
0.075 0.075 0 1.0
0.0666666 0.0666666 0 1.0
0.0583333 0.0583333 0 1.0
0.05 0.05 0 1.0
0.0416666 0.0416666 0 1.0
0.0333333 0.0333333 0 1.0
0.025 0.025 0 1.0
0.0166666 0.0166666 0 1.0
0.0083333 0.0083333 0 1.0
0 0 0 1.0



!qptopt 1
ngqpt 11 11 1
nqshft 1
q1shft 0.0 0.0 0.0

ars 1
chneut 1
dipdip 0
!symdynmat 0

eivec 1

!Input file for the anaddb code. Analysis of the SiO2 DDB
!Flags

!Wavevector grid number 2 (series of fine grids, extrapolated from interat forces)
ng2qpt 26 26 1 ! sample the BZ up to ngqpt2
ngrids 5 ! number of grids of increasing size
q2shft 3*0.0

!Thermal information
nchan 1600 ! # of channels for the DOS with channel width 1 cm-1
nwchan 5 ! # of different channel widths from this integer down to 1 cm-1
thmtol 0.120 ! Tolerance on thermodynamical function fluctuations
ntemper 10 ! Number of temperatures
temperinc 20. ! Increment of temperature in K for temperature dependency
tempermin 20. ! Minimal temperature in Kelvin


i am getting this kind of error:

RITOR0WS1001025:25214] *** Process received signal ***
[RITOR0WS1001025:25214] Signal: Bus error (7)
[RITOR0WS1001025:25214] Signal code: (128)
[RITOR0WS1001025:25214] Failing at address: (nil)
[RITOR0WS1001025:25214] [ 0] /lib64/tls/libpthread.so.0 [0x3a1bf0c790]
[RITOR0WS1001025:25214] [ 1] /lib64/tls/libc.so.6 [0x3a1b468912]
[RITOR0WS1001025:25214] [ 2] /lib64/tls/libc.so.6 [0x3a1b469ba7]
[RITOR0WS1001025:25214] [ 3] /lib64/tls/libc.so.6(malloc+0x92) [0x3a1b46bc22]
[RITOR0WS1001025:25214] [ 4] /home/dati/apl/gcc-4.5.2/lib64/libgfortran.so.3 [0x2a9706ad69]
[RITOR0WS1001025:25214] [ 5] /home/dati/apl/gcc-4.5.2/lib64/libgfortran.so.3 [0x2a9710715e]
[RITOR0WS1001025:25214] [ 6] /home/dati/apl/gcc-4.5.2/lib64/libgfortran.so.3 [0x2a97105b9f]
[RITOR0WS1001025:25214] [ 7] anaddb(smpbz_+0x24a3) [0x5d4a53]
[RITOR0WS1001025:25214] [ 8] anaddb(thm9_+0x40c0) [0x502310]
[RITOR0WS1001025:25214] [ 9] anaddb [0x42395a]
[RITOR0WS1001025:25214] [10] anaddb(main+0x1f) [0x423b0f]
[RITOR0WS1001025:25214] [11] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x3a1b41c40b]
[RITOR0WS1001025:25214] [12] anaddb [0x41877a]
[RITOR0WS1001025:25214] *** End of error message ***

and the log file ends with the analysis of the phonon wavelength

" ...phonon wavelength (reduced coordinates) , norm, and energies in hartree....."

The computation for the phonon dispersion went ok, and now i am a bit stuck with this. Am i giving a wrong input?This error looks as if there would be an problem....
Thanks in advance for any help.
Regards
Valentina

Dear Valentina,

I may be wrong but it look like your compilation of abinit is not properly working. It may not be a problem related to your input file but rather related to the liking with the c libraries. Do you abinit version pass all the automatic tests?

In the directory where you build abinit, go to "tests" and prompt "make tests".

PS: If you want to spare time you may only do the automatic tests related to anaddb. For that you need to look at the description of the tests in the README file of each version of abinit.

Hi,
thanks for your reply. I've followed your suggestion, but i did not find any error message from the test concerning anaddb -apparently-. Here i have attached the error list that i've got from make tests. Is there in your opinion any error concerning anaddb?
thank you very much,
best regards
Valentina