Hi all,
Recently, I tried to compile siesta and transiesta on our computer cluster
using intel 11.1 compiler, MKL lib and openmpi, and I have added the patch
for 11.1 compiler according to the siesta website
(http://www.icmab.es/siesta/SIESTA/News/IntelV11). Both the package can be
compiled successfully and the siesta work quite well. However, when I tried
to run transiesta, I got the following error message:
InitMesh: MESH = 128 x 128 x 90 = 1474560
InitMesh: Mesh cutoff (required, used) = 100.000 100.857 Ry
* Maximum dynamic memory allocated = 12 MB
siesta: ERROR: wrong solution method
siesta: ERROR: wrong solution method
siesta: ERROR: wrong solution method
siesta: ERROR: wrong solution method
siesta: ERROR: wrong solution method
siesta: ERROR: wrong solution method
ERROR STOP from Node: 11
siesta: ERROR: wrong solution method
ERROR STOP from Node: 1
siesta: ERROR: wrong solution method
ERROR STOP from Node: 3
siesta: ERROR: wrong solution method
ERROR STOP from Node: 5
siesta: ERROR: wrong solution method
ERROR STOP from Node: 6
siesta: ERROR: wrong solution method
ERROR STOP from Node: 7
ERROR STOP from Node: 0
ERROR STOP from Node: 8
The input fdf file used is attached below:
SystemName nanoribbon
SystemLabel nanoribbon
NumberOfAtoms 48
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 1 H
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
C 2 # Species label, number of l-shells
n=2 0 1 # n, l, Nzeta
4.088
1.000
n=2 1 1 # n, l, Nzeta, Polarization, NzetaPol
4.870
1.000
H 1
n=1 0 1
4.500
1.000
%endblock PAO.Basis
XC.functional GGA
XC.authors PBE
LatticeConstant 1.433600 Ang
%block LatticeVectors
14.00000000 0.0000000000 0.0000000000
0.000000000 14.0000000000 0.0000000000
0.000000000 0.0000000000 10.3923048480
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.0000000000 0.5000000000 0.8660254040 1
0.0000000000 -0.2500000000 0.8660254040 2
0.0000000000 1.0000000000 0.0000000000 1
0.0000000000 2.0000000000 0.0000000000 1
0.0000000000 0.5000000000 2.5980762120 1
0.0000000000 -0.2500000000 2.5980762120 2
0.0000000000 1.0000000000 1.7320508080 1
0.0000000000 2.0000000000 1.7320508080 1
0.0000000000 3.5000000000 0.8660254040 1
0.0000000000 2.5000000000 0.8660254040 1
0.0000000000 4.0000000000 0.0000000000 1
0.0000000000 4.7500000000 0.0000000000 2
0.0000000000 3.5000000000 2.5980762120 1
0.0000000000 2.5000000000 2.5980762120 1
0.0000000000 4.0000000000 1.7320508080 1
0.0000000000 4.7500000000 1.7320508080 2
0.0000000000 0.5000000000 4.3301270200 1
0.0000000000 -0.2500000000 4.3301270200 2
0.0000000000 1.0000000000 3.4641016160 1
0.0000000000 2.0000000000 3.4641016160 1
0.0000000000 0.5000000000 6.0621778280 1
0.0000000000 -0.2500000000 6.0621778280 2
0.0000000000 1.0000000000 5.1961524240 1
0.0000000000 2.0000000000 5.1961524240 1
0.0000000000 3.5000000000 4.3301270200 1
0.0000000000 2.5000000000 4.3301270200 1
0.0000000000 4.0000000000 3.4641016160 1
0.0000000000 4.7500000000 3.4641016160 2
0.0000000000 3.5000000000 6.0621778280 1
0.0000000000 2.5000000000 6.0621778280 1
0.0000000000 4.0000000000 5.1961524240 1
0.0000000000 4.7500000000 5.1961524240 2
0.0000000000 0.5000000000 7.7942286360 1
0.0000000000 -0.2500000000 7.7942286360 2
0.0000000000 1.0000000000 6.9282032320 1
0.0000000000 2.0000000000 6.9282032320 1
0.0000000000 0.5000000000 9.5262794440 1
0.0000000000 -0.2500000000 9.5262794440 2
0.0000000000 1.0000000000 8.6602540400 1
0.0000000000 2.0000000000 8.6602540400 1
0.0000000000 3.5000000000 7.7942286360 1
0.0000000000 2.5000000000 7.7942286360 1
0.0000000000 4.0000000000 6.9282032320 1
0.0000000000 4.7500000000 6.9282032320 2
0.0000000000 3.5000000000 9.5262794440 1
0.0000000000 2.5000000000 9.5262794440 1
0.0000000000 4.0000000000 8.6602540400 1
0.0000000000 4.7500000000 8.6602540400 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 10 0.5
%endblock Kgrid_Monkhorst_Pack
MeshCutoff 100.0 Ry
MaxSCFIterations 500
DM.MixingWeight 0.1
DM.NumberPulay 5
DM.Tolerance 1.d-4
SolutionMethod transiesta
TS.WriteHS .true.
TS.NumUsedAtomsLeft 16
TS.NumUsedAtomsRight 16
TS.HSFileLeft '../electrode/nanoribbon.TSHS'
TS.HSFileRight '../electrode/nanoribbon.TSHS'
TS.TBT.HSFile './nanoribbon.TSHS'
TS.TBT.Emin -4.0 eV
TS.TBT.Emax 4.0 eV
TS.TBT.NPoints 200
Any help will be greatly appreciated.
Best Regards
Hu Qiu
