Dear SIESTA users,
I'm running the attached .fdf on transiesta trunk 454 and after several
cg steps it gets stuck on
transiesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
transiesta: 1 -13906.3754 -11261.5470 -11261.5470 39.30087
-4.5524
timer: Routine,Calls,Time,% = TS 1 768.677 95.75
timer: Routine,Calls,Time,% = TS_calc 2 768.628 95.74
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 471.045 5.115 91.048
668.229
transiesta: 2 -30578.7306 -15551.5942 -15551.5942101.30630
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 558.174 5.115 91.048
755.358
transiesta: 3 -13938.3576 -11177.4960 -11177.4960 39.25484
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 547.549 5.115 91.048
744.733
transiesta: 4 -13882.5344 -11308.0792 -11308.0792 39.57980
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 549.990 5.115 91.048
747.175
transiesta: 5 -13893.6781 -11282.8917 -11282.8917 39.33307
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 541.505 5.115 91.048
738.690
transiesta: 6 -13920.1431 -11469.5590 -11469.5590 40.09321
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 550.955 5.115 91.048
748.140
transiesta: 7 -13900.2078 -11271.5382 -11271.5382 39.36019
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 545.734 5.115 91.048
742.918
transiesta: 8 -13927.0705 -11414.0164 -11414.0164 39.38055
-4.5524
ts-charge: O L L-C C C-R R
Qt
ts-charge: 5.149 90.733 5.140 555.963 5.115 91.048
753.148
transiesta: 9 -13907.1233 -11252.6322 -11252.6322 39.13998
-4.5524
This is after a previous run where dDmax would start at over 1k and
drop to this value. Any advice on how to solve this issue would be
greatly appreciated.
Thank you all for your time,
Ernesto Ruiz.
# graphene-MoS2 bilayer, main thing
SystemName Main
SystemLabel Main
NumberOfAtoms 204
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 6 C
2 16 S
3 42 Mo
%endblock ChemicalSpeciesLabel
LatticeConstant 1.42 Ang # Lattice constant alat
%block LatticeVectors # Lattice vectors, in units of alat
15.0 0.0 0.0
0.0 8.936619718 0.0
0.0 0.0 18.92253521
%endblock LatticeVectors
#### do not touch ###
PAO.BasisType split # Type of PAO basis set
PAO.BasisSize DZP # (DZP) Double-z + polarization
PAO.SplitNorm 0.15
PAO.SplitNormH 0.50
PAO.EnergyShift 50 meV
#### do not touch ###
PAO.SoftDefault true
PAO.SoftPotential 100.0 Ry
PAO.SoftInnerRadius 0.95
%block PAO.Basis
S 3 split -0.2098886
n=3 0 2 S 0.3319982 E 33.0688352 5.7870393
5.4765596 0.0
1.000 1.000
n=3 1 2 S 0.4956418 P 1 E 19.2472092 5.5408735
6.2205988 0.0
1.000 1.000
n=4 0 1 E 50.6534109 6.2914574
3.0000000
Mo 3 split -0.5560790
n=5 0 2 S 0.3478565 P 1 E 56.7546985 3.0757691
3.4390655 0.0
1.000 1.000
n=6 0 1 E 57.2258728 4.0398313
4.3379492
n=4 2 2 S 0.1801871 E 47.2330885 3.5213940
5.5642880 0.0
1.000 1.000
%endblock PAO.Basis
MeshCutoff 300. Ry # OK for carbon (see Emilio)
# SCF options
MaxSCFIterations 50 # Maximum number of SCF iter
DM.NumberPulay 3 # One Pulay every 5 iter
DM.MixingWeight 0.02 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.UseSaveDM T # to use continuae..ion files
ElectronicTemperature 25 meV # Temp. for Fermi smearing
MD.TypeOfRun cg
MD.NumCGsteps 00
MD.MaxForceTol 0.02 eV/Ang
MD.UseSaveCG true
MD.UseSaveXV true
WriteMDXmol true
WriteWaveFunctions true
WriteDenchar true
XC.functional VDW
XC.authors KBM
#%block GeometryConstraints
#position from 1 to 44
# position from -1 to -44
#%endblock GeometryConstraints
LongOutput T
SaveHS T
#%block WaveFuncKPoints
#0.000 0.000 0.000 from 80 to 85 0#all
#%endblock WaveFuncKPoints
#BandLinesScale ReciprocalLatticeVectors
#%block Bandlines
#1 0.000 0.000 0.000 # \Gamma # Begin at Gamma
#100 0.000 0.500 0.000 # \pi/a # 30 points from Gamma to pi/3a
#%endblock Bandlines
#WriteKbands .true.
AtomicCoordinatesFormat Ang # Format for inates
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 0.000000000 -12.210600000 1
0.000000000 2.820000000 -12.210600000 1
0.000000000 0.707500000 -10.985200000 1
0.000000000 4.230000000 -12.210600000 1
0.000000000 7.050000000 -12.210600000 1
0.000000000 4.937500000 -10.985200000 1
0.000000000 8.460000000 -12.210600000 1
0.000000000 11.280000000 -12.210600000 1
0.000000000 9.167500000 -10.985200000 1
0.000000000 2.115000000 -10.989500000 1
0.000000000 2.822500000 -9.764150000 1
0.000000000 6.345000000 -10.989500000 1
0.000000000 7.052500000 -9.764150000 1
0.000000000 10.575000000 -10.989500000 1
0.000000000 11.282500000 -9.764150000 1
0.000000000 0.000000000 -9.768480000 1
0.000000000 0.707500000 -8.543090000 1
0.000000000 4.230000000 -9.768480000 1
0.000000000 4.937500000 -8.543090000 1
0.000000000 8.460000000 -9.768480000 1
0.000000000 9.167500000 -8.543090000 1
0.000000000 2.115000000 -8.547420000 1
0.000000000 6.345000000 -8.547420000 1
0.000000000 10.575000000 -8.547420000 1
0.000000000 2.822500000 -7.322030000 1
0.000000000 7.052500000 -7.322030000 1
0.000000000 11.282500000 -7.322030000 1
0.000000000 0.000000000 -7.326360000 1
0.000000000 0.707500000 -6.100970000 1
0.000000000 4.230000000 -7.326360000 1
0.000000000 4.937500000 -6.100970000 1
0.000000000 8.460000000 -7.326360000 1
0.000000000 9.167500000 -6.100970000 1
0.000000000 2.115000000 -6.105300000 1
0.000000000 2.822500000 -4.879910000 1
0.000000000 6.345000000 -6.105300000 1
0.000000000 7.052500000 -4.879910000 1
0.000000000 10.575000000 -6.105300000 1
0.000000000 11.282500000 -4.879910000 1
0.000000000 0.000000000 -4.884240000 1
0.000000000 0.707500000 -3.658850000 1
0.000000000 4.230000000 -4.884240000 1
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0.000000000 9.167500000 -3.658850000 1
0.000000000 2.115000000 -3.663180000 1
0.000000000 2.822500000 -2.437790000 1
0.000000000 6.345000000 -3.663180000 1
0.000000000 7.052500000 -2.437790000 1
0.000000000 10.575000000 -3.663180000 1
0.000000000 11.282500000 -2.437790000 1
0.000000000 0.000000000 -2.442120000 1
0.000000000 0.707500000 -1.216730000 1
0.000000000 4.230000000 -2.442120000 1
0.000000000 4.937500000 -1.216730000 1
0.000000000 8.460000000 -2.442120000 1
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0.000000000 2.115000000 -1.221060000 1
0.000000000 2.822500000 0.004330000 1
0.000000000 6.345000000 -1.221060000 1
0.000000000 7.052500000 0.004330000 1
0.000000000 10.575000000 -1.221060000 1
0.000000000 11.282500000 0.004330000 1
0.000000000 0.000000000 0.000000000 1
0.000000000 0.707500000 1.225390000 1
0.000000000 4.230000000 0.000000000 1
0.000000000 4.937500000 1.225390000 1
0.000000000 8.460000000 0.000000000 1
0.000000000 9.167500000 1.225390000 1
0.000000000 2.115000000 1.221060000 1
0.000000000 2.822500000 2.446450000 1
0.000000000 6.345000000 1.221060000 1
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0.000000000 10.575000000 1.221060000 1
0.000000000 11.282500000 2.446450000 1
0.000000000 0.000000000 2.442120000 1
0.000000000 0.707500000 3.667510000 1
0.000000000 4.230000000 2.442120000 1
0.000000000 4.937500000 3.667510000 1
0.000000000 8.460000000 2.442120000 1
0.000000000 9.167500000 3.667510000 1
0.000000000 2.115000000 3.663180000 1
0.000000000 2.822500000 4.888570000 1
0.000000000 6.345000000 3.663180000 1
0.000000000 7.052500000 4.888570000 1
0.000000000 10.575000000 3.663180000 1
0.000000000 11.282500000 4.888570000 1
0.000000000 0.000000000 4.884240000 1
0.000000000 0.707500000 6.109630000 1
0.000000000 4.230000000 4.884240000 1
0.000000000 4.937500000 6.109630000 1
0.000000000 8.460000000 4.884240000 1
0.000000000 9.167500000 6.109630000 1
0.000000000 2.115000000 6.105300000 1
0.000000000 2.822500000 7.330690000 1
0.000000000 6.345000000 6.105300000 1
0.000000000 7.052500000 7.330690000 1
0.000000000 10.575000000 6.105300000 1
0.000000000 11.282500000 7.330690000 1
0.000000000 0.000000000 7.326360000 1
0.000000000 0.707500000 8.551750000 1
0.000000000 4.230000000 7.326360000 1
0.000000000 4.937500000 8.551750000 1
0.000000000 8.460000000 7.326360000 1
0.000000000 9.167500000 8.551750000 1
0.000000000 2.115000000 8.547420000 1
0.000000000 6.345000000 8.547420000 1
0.000000000 10.575000000 8.547420000 1
6.581480000 0.217343000 -7.464980000 2
3.400000000 0.217343000 -7.464980000 2
4.990740000 0.359585000 -5.559210000 3
6.581480000 3.376290000 -7.464980000 2
3.400000000 3.376290000 -7.464980000 2
4.990740000 3.518530000 -5.559210000 3
6.581480000 6.535230000 -7.464980000 2
3.400000000 6.535230000 -7.464980000 2
4.990740000 6.677470000 -5.559210000 3
6.581480000 9.694170000 -7.464980000 2
3.400000000 9.694170000 -7.464980000 2
4.990740000 9.836410000 -5.559210000 3
6.581480000 1.796810000 -4.729340000 2
3.400000000 1.796810000 -4.729340000 2
4.990740000 1.939060000 -2.823570000 3
6.581480000 4.955760000 -4.729340000 2
3.400000000 4.955760000 -4.729340000 2
4.990740000 5.098000000 -2.823570000 3
6.581480000 8.114700000 -4.729340000 2
3.400000000 8.114700000 -4.729340000 2
4.990740000 8.256940000 -2.823570000 3
6.581480000 11.273600000 -4.729340000 2
3.400000000 11.273600000 -4.729340000 2
4.990740000 11.415900000 -2.823570000 3
6.581480000 0.217343000 -1.993690000 2
3.400000000 0.217343000 -1.993690000 2
4.990740000 0.359585000 -0.087924700 3
6.581480000 3.376290000 -1.993690000 2
3.400000000 3.376290000 -1.993690000 2
4.990740000 3.518530000 -0.087924700 3
6.581480000 6.535230000 -1.993690000 2
3.400000000 6.535230000 -1.993690000 2
4.990740000 6.677470000 -0.087924700 3
6.581480000 9.694170000 -1.993690000 2
3.400000000 9.694170000 -1.993690000 2
4.990740000 9.836410000 -0.087924700 3
6.581480000 1.796810000 0.741950000 2
3.400000000 1.796810000 0.741950000 2
4.990740000 1.939060000 2.647720000 3
6.581480000 4.955760000 0.741950000 2
3.400000000 4.955760000 0.741950000 2
4.990740000 5.098000000 2.647720000 3
6.581480000 8.114700000 0.741950000 2
3.400000000 8.114700000 0.741950000 2
4.990740000 8.256940000 2.647720000 3
6.581480000 11.273600000 0.741950000 2
3.400000000 11.273600000 0.741950000 2
4.990740000 11.415900000 2.647720000 3
6.581480000 0.217343000 3.477590000 2
3.400000000 0.217343000 3.477590000 2
4.990740000 0.359585000 5.383360000 3
6.581480000 3.376290000 3.477590000 2
3.400000000 3.376290000 3.477590000 2
4.990740000 3.518530000 5.383360000 3
6.581480000 6.535230000 3.477590000 2
3.400000000 6.535230000 3.477590000 2
4.990740000 6.677470000 5.383360000 3
6.581480000 9.694170000 3.477590000 2
3.400000000 9.694170000 3.477590000 2
4.990740000 9.836410000 5.383360000 3
6.581480000 1.796810000 6.213240000 2
3.400000000 1.796810000 6.213240000 2
4.990740000 1.939060000 8.119010000 3
6.581480000 4.955760000 6.213240000 2
3.400000000 4.955760000 6.213240000 2
4.990740000 5.098000000 8.119010000 3
6.581480000 8.114700000 6.213240000 2
3.400000000 8.114700000 6.213240000 2
4.990740000 8.256940000 8.119010000 3
6.581480000 11.273600000 6.213240000 2
3.400000000 11.273600000 6.213240000 2
4.990740000 11.415900000 8.119010000 3
0.000000000 2.822500000 9.772810000 1
0.000000000 7.052500000 9.772810000 1
0.000000000 11.282500000 9.772810000 1
0.000000000 0.000000000 9.768480000 1
0.000000000 0.707500000 10.993900000 1
0.000000000 4.230000000 9.768480000 1
0.000000000 4.937500000 10.993900000 1
0.000000000 8.460000000 9.768480000 1
0.000000000 9.167500000 10.993900000 1
0.000000000 2.115000000 10.989500000 1
0.000000000 2.822500000 12.214900000 1
0.000000000 6.345000000 10.989500000 1
0.000000000 7.052500000 12.214900000 1
0.000000000 10.575000000 10.989500000 1
0.000000000 11.282500000 12.214900000 1
0.000000000 0.000000000 12.210600000 1
0.000000000 0.707500000 13.436000000 1
0.000000000 2.117500000 13.436000000 1
0.000000000 4.230000000 12.210600000 1
0.000000000 4.937500000 13.436000000 1
0.000000000 6.347500000 13.436000000 1
0.000000000 8.460000000 12.210600000 1
0.000000000 9.167500000 13.436000000 1
0.000000000 10.577500000 13.436000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 32 0 0.5
0 0 16 0.5
%endblock kgrid_Monkhorst_Pack
TS.Voltage 0.0 eV
TS.biasContour.NumPoints 500
TS.biasContour.Eta 1.d-6 Ry
TS.WriteHS .true.
TS.NumUsedAtomsLeft 24
TS.NumUsedAtomsRight 24
TS.HSFileLeft '../Left/Left.TSHS'
TS.HSFileRight '../Right/Right.TSHS'
TS.TBT.HSFile './Main.TSHS'
SolutionMethod transiesta
