Hi everyone,
I have an error running a simple sigle point calculation in
tricalcium silicate crystal.
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -144889.4583 -142323.6827 -142323.6827 1.9323 -5.2494
timer: Routine,Calls,Time,% = IterSCF 1 670.060 70.62
elaps: Routine,Calls,Wall,% = IterSCF 1 149.670 79.99
siesta: 2 NaN -142214.6501 -142214.6501 2.7283 -2.5378
Aparently the program has a problem computing the Eharris in the
second step of the SCF. The error is the follows:
p6_3462: p4_error: interrupt SIGSEGV: 11
rm_l_6_3463: (911.666745) net_send: could not write to fd=5, errno = 32
p4_20763: p4_error: interrupt SIGSEGV: 11
rm_l_4_20764: (911.704737) net_send: could not write to fd=5, errno = 32
p5_20782: p4_error: interrupt SIGSEGV: 11
rm_l_5_20783: (911.663843) net_send: could not write to fd=5, errno = 32
p0_25207: p4_error: interrupt SIGx: 13
p7_3481: p4_error: interrupt SIGSEGV: 11
rm_l_7_3482: (911.627906) net_send: could not write to fd=5, errno = 32
p1_25227: p4_error: interrupt SIGx: 13
p3_17145: p4_error: interrupt SIGx: 13
p2_17126: p4_error: interrupt SIGx: 13
p6_3462: (917.695216) net_send: could not write to fd=5, errno = 32
p4_20763: (925.765667) net_send: could not write to fd=5, errno = 32
p0_25207: (925.997061) net_send: could not write to fd=4, errno = 32
p5_20782: (925.734383) net_send: could not write to fd=5, errno = 32
p7_3481: (925.693440) net_send: could not write to fd=5, errno = 32
p2_17126: (925.886996) net_send: could not write to fd=5, errno = 32
p3_17145: (925.845875) net_send: could not write to fd=5, errno = 32
p1_25227: (925.967513) net_send: could not write to fd=5, errno = 32
Is it a compilation problem as I think?
My input file:
SystemName c3a
SystemLabel c3a
NumberOfAtoms 264
NumberOfSpecies 3
NetCharge 0
%block ChemicalSpeciesLabel
1 13 AL
2 8 O
3 20 CA
%endblock ChemicalSpeciesLabel
%block PAO.Basis < /fdf/BasisDZP
SolutionMethod diagon
xc.functional GGA
xc.authors PBE
DM.Tolerance 1.E-4
MD.TypeOfRun CG
MeshCutoff 150 Ry
%block kgrid_Monkhorst_pack
1 0 0 0.
0 1 0 0.
0 0 1 0.
%endblock kgrid_Monkhorst_pack
LatticeConstant 1.0 Ang
%block LatticeParameters
15.263 15.263 15.263 90 90 90
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
....
H.Manzano.
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