Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Hantarto · Post by **Hantarto** » Sun Apr 06, 2014 1:52 pm

Dear All,
Abinit 7.6.2 gives error in using GGA.fhi pseudopotential (ixc = 11). But it's ok when I change to LDA.fhi or HGH.
Perhaps somebody has solution ?
Thank's & regards,
Hantarto

The output file stops on :
== DATASET 1 ==================================================================
- nproc = 1

Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3650000 3.3650000 G(1)= -0.1485884 0.1485884 0.1485884
R(2)= 3.3650000 0.0000000 3.3650000 G(2)= 0.1485884 -0.1485884 0.1485884
R(3)= 3.3650000 3.3650000 0.0000000 G(3)= 0.1485884 0.1485884 -0.1485884
Unit cell volume ucvol= 7.6205304E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 31.250 => boxcut(ratio)= 2.00411

--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is PP/06-C.GGA.fhi
- pspatm: opening atomic psp file PP/06-C.GGA.fhi
- carbon, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 2 local
- 6.00000 4.00000 21003 znucl, zion, pspdat
6 11 3 2 461 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 2.83374474
--- l ekb(1:nproj) -->
0 3.092918
1 -1.669563
3 -2.046570
pspatm: atomic psp has been read and splines computed

4.53399158E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 5 bands with npw= 632 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 634 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 635 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 635 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 627 for ikpt= 5 by node 0
P newkpt: treating 5 bands with npw= 639 for ikpt= 6 by node 0
P newkpt: treating 5 bands with npw= 640 for ikpt= 7 by node 0
P newkpt: treating 5 bands with npw= 643 for ikpt= 8 by node 0
P newkpt: treating 5 bands with npw= 625 for ikpt= 9 by node 0
P newkpt: treating 5 bands with npw= 622 for ikpt= 10 by node 0

_setup2: Arith. and geom. avg. npw (full set) are 635.500 635.476

================================================================================

=== [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy)
================================================================================

--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------

---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
C-prim.out lines 132-213/213 (END)

The error message is :
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libirc.so 00002AAAACB271F9 Unknown Unknown Unknown
libirc.so 00002AAAACB25B70 Unknown Unknown Unknown
libifcore.so.5 00002AAAAB719DDF Unknown Unknown Unknown
libifcore.so.5 00002AAAAB6814CF Unknown Unknown Unknown
libifcore.so.5 00002AAAAB692BC3 Unknown Unknown Unknown
libpthread.so.0 00002AAAACD807C0 Unknown Unknown Unknown
abinit 0000000001D7F027 Unknown Unknown Unknown
abinit 0000000001D4C12C Unknown Unknown Unknown
abinit 000000000158542F Unknown Unknown Unknown
abinit 0000000000EEF6DB Unknown Unknown Unknown
abinit 000000000058272D Unknown Unknown Unknown
abinit 00000000005597E8 Unknown Unknown Unknown
abinit 000000000055B0F3 Unknown Unknown Unknown
abinit 000000000054F33C Unknown Unknown Unknown
abinit 00000000004F69F5 Unknown Unknown Unknown
abinit 0000000000421CFD Unknown Unknown Unknown
abinit 000000000040FFC7 Unknown Unknown Unknown
abinit 0000000000406A85 Unknown Unknown Unknown
abinit 0000000000404AF6 Unknown Unknown Unknown
libc.so.6 00002AAAAD1B1C36 Unknown Unknown Unknown
abinit 00000000004049E9 Unknown Unknown Unknown
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job

gmatteo · Post by **gmatteo** » Mon Apr 07, 2014 12:32 am

Post the input file and the pseudopotential file
(please read viewtopic.php?f=20&t=251)

Hantarto · Post by **Hantarto** » Mon Apr 07, 2014 1:05 am

Dear Mattheo,
Here is input the file. The pseudopotential I use normal 06-C.GGA.fhi that I downloaded from the abinit webpage.

C-nonprim.files
C-nonprim.in
C-nonprim.out
C-nonprimi
C-nonprimo
C-nonprim
06-C.GGA.fhi

For somehow I can't attach *.files & *.fhi in this email.

Thank you.
Regards,
Hantarto

gmatteo · Post by **gmatteo** » Mon Apr 07, 2014 1:43 am

I cannot reproduce your error with gfortran 4-7 and abinit 7.6.2
The same calculations completes successfully with ifort14 and my version of abinit 7.7.2

Are you using ifort 14?

Hantarto · Post by **Hantarto** » Mon Apr 07, 2014 2:19 am

Dear Mattheo,
Thank's for the speedy reply. I'll contact my supercomputer administrator then, because he compiled abinit 7.6.2.
Best regards,
Hantarto

Hantarto · Post by **Hantarto** » Mon Apr 07, 2014 8:17 am

Dear Matteo,
Yes, we compiled abinit 7.6.2 with Ifort 14.

:~> module show abinit/7.6.2
-------------------------------------------------------------------
/apps/modulefiles/abinit/7.6.2:

prepend-path PATH /apps/abinit/7.6.2/bin
module load intel-tools-14/14.0.0 mpt
-------------------------------------------------------------------

Perhaps there is problem for abinit 7.6.2 with ifort 14 compiler ?
Thank's & regards,
Hantarto

gmatteo · Post by **gmatteo** » Mon Apr 07, 2014 1:57 pm

Try to decrease the optimization level in the XC routines, see

viewtopic.php?f=3&t=2625

Alternatively, you may want to recompile abinit with an older version of ifort e.g. ifort12

Perhaps there is problem for abinit 7.6.2 with ifort 14 compiler ?

Yep, ifort14 is not officialy supported in abinit 7.6.2.
Abinit 7.7 will hopefully provide much better support for this version of the compiler

Hantarto · Post by **Hantarto** » Mon Apr 07, 2014 4:03 pm

OK. Thank you, Mattheo.
Best regards,
Hantarto

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Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

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Re: Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Re: Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Re: Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Re: Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Re: Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)

Re: Abinit 7.6.2 gives error in using GGA.fhi (ixc=11)