ABINIT Discussion Forums

Dear abinit users,

I am quite new in the community and compiled recently abinit8.0.8.

For small test, everything works fine.

However, when I move to large systems including SOC (spin orbit coupling), The calculation stops after the SCF convergence.
I also have the following error message in the __ABI_MPIABORTFILE__ file.

--- !BUG
src_file: gstate.F90
src_line: 615
mpi_rank: 31
message: |
Error: overflow of mcg integer for size of the full wf. Recompile with large int or reduce system size
...

I give below the last few lines of the output:
-0.44999 -0.44999 -0.44989 -0.44989 -0.44941 -0.44940 -0.44940 -0.44940
-0.42937 -0.42937 -0.42917 -0.42917 -0.42847 -0.42847 -0.42829 -0.42829
-0.35628 -0.35627 -0.35618 -0.35616 -0.35560 -0.35560 -0.35557 -0.35556
-0.34920 -0.34920 -0.34883 -0.34883 -0.34873 -0.34873 -0.34857 -0.34857
-0.34209 -0.34209 -0.34171 -0.34170 -0.33764 -0.33764 -0.32874 -0.32874
-0.32871 -0.32871 -0.32869 -0.32869 -0.32868 -0.32868 -0.32229 -0.32229
-0.31940 -0.31940 -0.31911 -0.31909 -0.31870 -0.31869 -0.31843 -0.31842
-0.31817 -0.31817 -0.31662 -0.31661 -0.31617 -0.31616 -0.31186 -0.31185
-0.29668 -0.29667 -0.29357 -0.29356 -0.28525 -0.28525 -0.28499 -0.28499
-0.28360 -0.28360 -0.28351 -0.28350 -0.27045 -0.27045 -0.26979 -0.26979
-0.26926 -0.26926 -0.26913 -0.26912 -0.26342 -0.26342 -0.26336 -0.26335
-0.26290 -0.26289 -0.26284 -0.26284 -0.26267 -0.26267 -0.26263 -0.26263
-0.26203 -0.26203 -0.26199 -0.26199 -0.25662 -0.25661 -0.25656 -0.25655
-0.25653 -0.25653 -0.25650 -0.25650 -0.25595 -0.25595 -0.25594 -0.25594
-0.25576 -0.25576 -0.25571 -0.25570 -0.24210 -0.24210 -0.24189 -0.24189
-0.24166 -0.24165 -0.24138 -0.24138 -0.21998 -0.21994 -0.21907 -0.21904
-0.21837 -0.21834 -0.21786 -0.21783 -0.19270 -0.19266 -0.19162 -0.19156
-0.19068 -0.19066 -0.19038 -0.19036 -0.18210 -0.18202 -0.18193 -0.18181
-0.18027 -0.18026 -0.18012 -0.18012 -0.17948 -0.17942 -0.17924 -0.17922
-0.17336 -0.17329 -0.16809 -0.16792 -0.16747 -0.16736 -0.16379 -0.16370
-0.16325 -0.16311 -0.16282 -0.16280 -0.16120 -0.16076 -0.16037 -0.16008
-0.15916 -0.15906 -0.15567 -0.15560 -0.15493 -0.15473 -0.15434 -0.15424
-0.15357 -0.15339 -0.15030 -0.15030 -0.14856 -0.14830 -0.14723 -0.14692
-0.14652 -0.14648 -0.14283 -0.14218 -0.14037 -0.14007 -0.13976 -0.13966
-0.13910 -0.13904 -0.13525 -0.13468 -0.13303 -0.13194 -0.12988 -0.12948
-0.12916 -0.12914 -0.12748 -0.12729 -0.12591 -0.12591 -0.12403 -0.12387
-0.12288 -0.12185 -0.12080 -0.12071 -0.11937 -0.11905 -0.11825 -0.11808
-0.11672 -0.11666 -0.11493 -0.11447 -0.11342 -0.11305 -0.11237 -0.11227
-0.11177 -0.11173 -0.11025 -0.10973 -0.10894 -0.10892 -0.10815 -0.10814
-0.10748 -0.10730 -0.10643 -0.10619 -0.10567 -0.10529 -0.10482 -0.10461
-0.10363 -0.10352 -0.10313 -0.10281 -0.10206 -0.10182 -0.10115 -0.10087
-0.09952 -0.09943 -0.09922 -0.09918 -0.09763 -0.09733 -0.09693 -0.09664
-0.09591 -0.09549 -0.09478 -0.09415 -0.09398 -0.09340 -0.09230 -0.09200
-0.09189 -0.09145 -0.09117 -0.09033 -0.08915 -0.08836 -0.08779 -0.08766
-0.08706 -0.08620 -0.08578 -0.08563 -0.08533 -0.08530 -0.08434 -0.08417
-0.08364 -0.08352 -0.08309 -0.08280 -0.08167 -0.08162 -0.08102 -0.08077
-0.08057 -0.08046 -0.08001 -0.07988 -0.07937 -0.07912 -0.07844 -0.07841
-0.07774 -0.07770 -0.07677 -0.07671 -0.07514 -0.07482 -0.07461 -0.07450
-0.07340 -0.07340 -0.07283 -0.07281 -0.07173 -0.07157 -0.07032 -0.07012
-0.06913 -0.06877 -0.06725 -0.06708 -0.06657 -0.06624 -0.06576 -0.06506
-0.06436 -0.06418 -0.06358 -0.06322 -0.06214 -0.06179 -0.06075 -0.06032
-0.05975 -0.05952 -0.05847 -0.05793 -0.05697 -0.05689 -0.05636 -0.05617
-0.05604 -0.05558 -0.05497 -0.05471 -0.05190 -0.05186 -0.05044 -0.05007
-0.04592 -0.04519 -0.04160 -0.04069 0.00388 0.00501 0.00677 0.00789
0.01260 0.01321 0.02900 0.02936 0.03006 0.03021 0.04400 0.04417
0.04809 0.04809 0.05244 0.05257 0.05541 0.05586 0.05794 0.05855
0.06401 0.06461 0.06687 0.06700 0.07156 0.07164 0.07834 0.07852
0.08032 0.08051 0.08070 0.08156 0.08283 0.08292 0.08311 0.08358
0.08479 0.08480 0.09258 0.09279 0.09800 0.09835 0.10014 0.10177
prteigrs : prtvol=0 or 1, do not print more k-points.


--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 3.83840107307674E+02
Hartree energy = 3.05207046842955E+02
XC energy = -1.90851477414567E+02
Ewald energy = -3.57662424046729E+02
PspCore energy = 4.64005167875158E+01
Loc. psp. energy= -9.15904380432379E+02
NL psp energy= 1.44362691436651E+01
>>>>>>>>> Etotal= -7.14534341811866E+02

Other information on the energy :
Total energy(eV)= -1.94434682561951E+04 ; Band energy (Ha)= -1.5667544537E+02
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.00367233E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.83500075E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.26154911E-04 sigma(2 1)= -9.74290137E-06

-Cartesian components of stress tensor (GPa) [Pressure= 5.9825E+00 GPa]
- sigma(1 1)= -2.95290544E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.39875768E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.59580715E+00 sigma(2 1)= -2.86646006E-01

================================================================================
== DATASET 2 ==================================================================
- nproc = 36 -> not optimal: autoparal keyword recommended in input file

mkfilename : getden/=0, take file _DEN from output of DATASET 1.

Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 73.2515735 0.0000000 0.0000000 G(1)= 0.0136516 0.0582421 0.0000000
R(2)=-71.3186327 16.7166282 0.0000000 G(2)= 0.0000000 0.0598207 0.0000000
R(3)= 0.0000000 0.0000000 16.8777097 G(3)= 0.0000000 0.0000000 0.0592497
Unit cell volume ucvol= 2.0667082E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.66808381E+02 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 360 360 80
ecut(hartree)= 25.000 => boxcut(ratio)= 2.10592
--------------------------------------------------------------------------------



Does anyone have experience with such kind of problem.

Try to compile if you use ifort with the -integer-size 64 equivalent -i8 ( integer are 8 bites longs) without option the default is -i4.
if you compile with gfortran try to compile with the option -fdefault-integer-8