Siesta

restarting traniesta

Asked by maluneelambari

Hi,
I am trying to do a transiesta calculation in the scattering region. It is not converging after the max num of steps which i have given as 70. When I tried to restart the calculation in the same folder it is showing as follows and terminating.

Initializing Density Matrix...

Attempting to read DM, EDM from TSDE file...

What is the problem and how to restart it properly?

Part of input file is shown below,

ElectronicTemperature 300 K
MeshCutoff 300. Ry
xc.functional GGA # Exchange-correlation functional
xc.authors PBE
SpinPolarized .true.
SolutionMethod Transiesta
==================================================
==================================================
# SCF variables
DM.MixSCF1 T
MaxSCFIterations 70 # Maximum number of SCF iter
DM.MixingWeight 0.03 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 6
Diag.DivideAndConquer yes
MixHamiltonian yes
==================================================
==================================================
# MD variables
MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps 000
MD.UseSaveXV .true.
==================================================
==================================================
# Output variables
WriteMullikenPop 1
SaveHS .true.
SaveElectrostaticPotential True
SaveTotalPotential no
WriteCoorXmol .true.
WriteMDXmol .true.
WriteMDhistory .false.
WriteEigenvalues yes

TS.DE.Save true # for saving TSDE file
TS.HS.Save true # for saving the Hamiltonian

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Revision history for this message
Nick Papior (nickpapior) said : 		#1

That looks fine. It is the line after of what you have truncated that is important.

Revision history for this message
maluneelambari (maluneelambari) said : 		#2

 I have given number of scf iterations as 70 and after first run it has stopped by showing
SCF did not converge before proceeding to transiesta calculation
Stopping Program from Node: 10
Afterwards I ran the same there itself without making any changes (hope, its enough for restarting).
But next one stops immediately by showing as follows.

                    ====================================
                        Single-point calculation
                     ====================================

superc: Internal auxiliary supercell: 5 x 5 x 3 = 75
superc: Number of atoms, orbitals, and projectors: 5100 75300 81600

outcell: Unit cell vectors (Ang):
        6.701793 0.002428 -0.029241
        3.345683 5.817223 -0.017749
       -0.157764 -0.052816 21.824532

outcell: Cell vector modules (Ang) : 6.701857 6.710737 21.825166
outcell: Cell angles (23,13,12) (deg): 90.4782 90.6642 60.0742
outcell: Cell volume (Ang**3) : 850.6421
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=1004 nrows=48 sparsity=.0792 nnzs=79876, refcount: 7>
  <dData1D:(new from dSpData1D) n=79876, refcount: 1>
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...

Attempting to read DM, EDM from TSDE file...

What is the problem and how to figure it out?

Thanks.

Revision history for this message
Nick Papior (nickpapior) said : 		#3

Again, it is the line after of what you have truncated that is important. It should tell you whether it read the TSDE file or not.

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