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16

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: August 16, 2016, 17:12 »

After manually correcting the OMX basis set part of the script and calculating the electrodes separately, I found that the electrodes cannot be re-used to calculate the transmission of the device.

This is because of the same bug and the produced nc file have some problem even if I correct the script. What a waste of time, I should go back to 2015 version.

17

General Questions and Answers / Unusual transmission pathway

« on: August 11, 2016, 13:10 »

Dear All,

I calculated the transmission pathway for my nanowire, it is attached under this post. it seems that some of the pathways are interacting with the neighbouring images.

Do you have any explanation why this happens? Thank you.

Regards,
Yasheng

18

General Questions and Answers / APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

« on: August 5, 2016, 17:19 »

Dear all,

One of my device calculation stopped with the error 'APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)'.

It was ok until calculating density matrix. I don't have any information why this happened.

here is the last few lines of the OUTPUT file

+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| |
| NEGF Slater-Koster Calculation [Started Fri Aug 5 15:45:13 2016] |
| |
+------------------------------------------------------------------------------+
| Left electrode chemical potential = -2.866209 eV |
| Right electrode chemical potential = -2.866209 eV |
+------------------------------------------------------------------------------+

+------------------------------------------------------------------------------+
| Checkpoint Handler |
| Filename : /localscratch/1098620/checkpoint93539301.nc |
| Interval : 0.5 h |
+------------------------------------------------------------------------------+

|--------------------------------------------------|
Calculating Density Matrix : APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

Please help me why this error happen and how to get rid of it.

Thanks,
Yasheng

19

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: August 3, 2016, 21:06 »

Yes, I have already posted the full script. (just scroll up little bit, and you can see the attachment)

20

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: August 2, 2016, 15:17 »

Now it is clear that this is because of the bug in VNL 2016 script generator.

VNL 2016 script generator produce the following script for OPENMX basis set

#----------------------------------------
# Basis Set
#----------------------------------------
# Basis set for OxygenOxygenBasis = OpenMXBasisSet(
element=PeriodicTable.Oxygen,
filename="openmx/pao/O7.0.pao.zip",
atomic_species="s2p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/O_CA13.upf.zip"),
)

# Basis set for CopperCopperBasis = OpenMXBasisSet(
element=PeriodicTable.Copper,
filename="openmx/pao/Cu6.0H.pao.zip",
atomic_species="s3p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/Cu_CA13H.upf.zip"),
)

it should be another line after "# Basis set for Oxygen/Copper". e.g:

#----------------------------------------
# Basis Set
#----------------------------------------
# Basis set for Oxygen
OxygenBasis = OpenMXBasisSet(
element=PeriodicTable.Oxygen,
filename="openmx/pao/O7.0.pao.zip",
atomic_species="s2p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/O_CA13.upf.zip"),
)

# Basis set for Copper
CopperBasis = OpenMXBasisSet(
element=PeriodicTable.Copper,
filename="openmx/pao/Cu6.0H.pao.zip",
atomic_species="s3p2d1",
hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/upf2/Cu_CA13H.upf.zip"),
)

I hope this bug be fixed as soon as possible.

Regards,
Yasheng

21

General Questions and Answers / Re: "IndentationError: unexpected indent" with ATK 2016

« on: August 2, 2016, 10:28 »

Thank you for your reply. I attached the script for your inspection.

22

General Questions and Answers / Re: visualizing trajectory file in builder using ATK-VNL 2016

« on: August 2, 2016, 10:18 »

Yes. But in the previous version, when I dropped the trajectory file into builder icon, it visualize the final geometry. But in the new version this feature seams to be disappeared.

23

General Questions and Answers / visualizing trajectory file in builder using ATK-VNL 2016

« on: August 1, 2016, 17:37 »

Dear all,

I dragged a trajectory file to visualize the converged structure into builder icon in VNL 2016, but nothing happened - disappointing.

In VNL-ATK 2015, we can visualize the structure from trajectory file using the same procedure.

I don't know if it is only happening in my computer, or this feature is not working in 2016 version.

Please comment,

Regards,
Yasheng

24

General Questions and Answers / "IndentationError: unexpected indent" with ATK 2016

« on: August 1, 2016, 17:32 »

Dear All,
My first calculation with ATK 2016 version ended with some unexpected error.

IndentationError: unexpected indent
File "6_Cu111.py", line 149
element=PeriodicTable.Oxygen,

Does anyone have similar problem? I've never seen this type of error with 2015 version.

I don't know what caused this indentation error. please help me.

Regards,
Yasheng

25

General Questions and Answers / convergence of electronic steps

« on: May 25, 2016, 13:47 »

Hi All,

In some of my calculations about copper, the electronic steps didn't reach to the convergence criteria even after 100 steps. My input geometry is totally fine.

I have several calculations about electronic step convergence:

(1) if the calculation is not converged in 100 steps in the first iteration, should we stop the calculation ?

I used VASP in the past, and I know that if the electronic steps are not converge within 60 steps, it may never converge to a correct point.

(2) what parameters should we change in order to improve the convergence of electronic steps? is it advisable to reduce the default value of 100?
this will save lots of computational time.

(3) why electronic steps starts from the beginning after some point? for example, it started again after 69 steps in the following.

| 59 E = -1246.98 dE = 4.368101e-05 dH = 1.786340e-04 |
| 60 E = -1246.98 dE = 5.037624e-06 dH = 3.781145e-04 |
| 61 E = -1246.98 dE = 9.507093e-05 dH = 3.482599e-04 |
| 62 E = -1246.98 dE = 3.373443e-04 dH = 2.369808e-04 |
| 63 E = -1246.98 dE = 4.426763e-05 dH = 2.682930e-04 |
| 64 E = -1246.98 dE = 2.668267e-04 dH = 3.610266e-04 |
| 65 E = -1246.98 dE = 9.848244e-05 dH = 3.206175e-04 |
| 66 E = -1246.98 dE = 3.940795e-05 dH = 3.459671e-04 |
| 67 E = -1246.98 dE = 1.658013e-04 dH = 2.997976e-04 |
| 68 E = -1246.98 dE = 8.704261e-04 dH = 2.078371e-04 |
| 69 E = -1246.98 dE = 7.643722e-05 dH = 8.128114e-05 |
| 0 E = -1240.08 dE = 7.133912e+00 dH = 5.366699e-01 |
| 1 E = -1245.98 dE = 5.897190e+00 dH = 5.358317e+00 |
| 2 E = -1246.64 dE = 6.591385e-01 dH = 3.501596e+00 |
| 3 E = -1246.8 dE = 1.580933e-01 dH = 1.868855e+00 |
| 4 E = -1246.79 dE = 1.079831e-02 dH = 8.475331e-01 |
| 5 E = -1246.95 dE = 1.641210e-01 dH = 6.761916e-01 |
| 6 E = -1246.96 dE = 6.106092e-03 dH = 4.737110e-01 |
| 7 E = -1246.97 dE = 1.202358e-02 dH = 1.909652e-01 |
| 8 E = -1246.97 dE = 1.065937e-03 dH = 3.931564e-02 |
| 9 E = -1246.97 dE = 2.437046e-03 dH = 1.370048e-02 |
| 10 E = -1246.98 dE = 9.912009e-03 dH = 3.337312e-02 |
| 11 E = -1246.98 dE = 4.820900e-03 dH = 2.640971e-02 |
| 12 E = -1246.98 dE = 3.684409e-05 dH = 8.895276e-03 |
| 13 E = -1246.98 dE = 8.344278e-04 dH = 3.821078e-03 |
| 14 E = -1246.98 dE = 1.638135e-03 dH = 6.302628e-03 |
| 15 E = -1246.98 dE = 1.240433e-03 dH = 1.027380e-02 |
| 16 E = -1246.98 dE = 1.089459e-03 dH = 5.556997e-04 |
| 17 E = -1246.98 dE = 8.822298e-04 dH = 3.933145e-03 |
| 18 E = -1246.98 dE = 9.524512e-06 dH = 2.462810e-03 |
| 19 E = -1246.98 dE = 9.289255e-05 dH = 1.617952e-03 |
| 20 E = -1246.98 dE = 2.153109e-04 dH = 1.161249e-03 |
| 21 E = -1246.98 dE = 5.167325e-05 dH = 1.477218e-03 |
| 22 E = -1246.98 dE = 4.377269e-04 dH = 1.034787e-03 |
| 23 E = -1246.98 dE = 1.893979e-04 dH = 9.943237e-04 |
| 24 E = -1246.98 dE = 4.862780e-06 dH = 9.702297e-04 |
| 25 E = -1246.98 dE = 7.823002e-04 dH = 5.141970e-04 |
| 26 E = -1246.98 dE = 3.856066e-04 dH = 1.698921e-04 |
| 27 E = -1246.98 dE = 1.709571e-04 dH = 9.964521e-05 |
| 28 E = -1246.98 dE = 3.393021e-05 dH = 1.800448e-04 |
| 29 E = -1246.98 dE = 6.983680e-05 dH = 1.679977e-04 |
| 30 E = -1246.98 dE = 6.341396e-05 dH = 3.965932e-04 |
| 31 E = -1246.98 dE = 6.383113e-06 dH = 2.823209e-04 |
| 32 E = -1246.98 dE = 2.617392e-04 dH = 7.945525e-04 |
| 33 E = -1246.98 dE = 2.820209e-05 dH = 2.956263e-04 |
| 34 E = -1246.98 dE = 5.057286e-04 dH = 5.262334e-04 |
| 35 E = -1246.98 dE = 1.126218e-04 dH = 3.567578e-04 |
| 36 E = -1246.98 dE = 4.158436e-04 dH = 1.609217e-04 |
| 37 E = -1246.98 dE = 4.359349e-05 dH = 3.023100e-04 |
| 38 E = -1246.98 dE = 1.468934e-04 dH = 2.954770e-04 |
| 39 E = -1246.98 dE = 1.901036e-04 dH = 6.994830e-04 |
| 40 E = -1246.98 dE = 7.926310e-05 dH = 3.444326e-04 |
| 41 E = -1246.98 dE = 4.935276e-05 dH = 4.498115e-04 |
| 42 E = -1246.98 dE = 3.897832e-04 dH = 2.519534e-04 |
| 43 E = -1246.98 dE = 1.439375e-04 dH = 3.627114e-04 |
| 44 E = -1246.98 dE = 2.911566e-04 dH = 1.956029e-04 |
| 45 E = -1246.98 dE = 7.856301e-04 dH = 9.814072e-04 |
| 46 E = -1246.98 dE = 6.784452e-04 dH = 7.064373e-04 |
| 47 E = -1246.98 dE = 8.100505e-05 dH = 4.376287e-04 |
| 48 E = -1246.98 dE = 1.192990e-04 dH = 6.228031e-04 |
| 49 E = -1246.98 dE = 1.241586e-04 dH = 3.297124e-04 |
| 50 E = -1246.98 dE = 1.454019e-04 dH = 1.548489e-04 |
| 51 E = -1246.98 dE = 8.201463e-05 dH = 3.108167e-04 |
| 52 E = -1246.98 dE = 7.783803e-06 dH = 2.167382e-04 |
| 53 E = -1246.98 dE = 8.125655e-05 dH = 2.073250e-04 |
| 54 E = -1246.98 dE = 3.285735e-05 dH = 1.864037e-04 |
| 55 E = -1246.98 dE = 2.633893e-04 dH = 1.238985e-04 |
| 56 E = -1246.98 dE = 6.812591e-05 dH = 5.054434e-04 |
| 57 E = -1246.98 dE = 1.949805e-04 dH = 5.283629e-04 |
| 58 E = -1246.98 dE = 3.995733e-04 dH = 5.910200e-04 |
| 59 E = -1246.98 dE = 4.368101e-05 dH = 1.786340e-04 |
| 60 E = -1246.98 dE = 5.037624e-06 dH = 3.781145e-04 |
| 61 E = -1246.98 dE = 9.507093e-05 dH = 3.482599e-04 |
| 62 E = -1246.98 dE = 3.373443e-04 dH = 2.369808e-04 |
| 63 E = -1246.98 dE = 4.426763e-05 dH = 2.682930e-04 |
| 64 E = -1246.98 dE = 2.668267e-04 dH = 3.610266e-04 |
| 65 E = -1246.98 dE = 9.848244e-05 dH = 3.206175e-04 |
| 66 E = -1246.98 dE = 3.940795e-05 dH = 3.459671e-04 |
| 67 E = -1246.98 dE = 1.658013e-04 dH = 2.997976e-04 |
| 68 E = -1246.98 dE = 8.704261e-04 dH = 2.078371e-04 |
| 69 E = -1246.98 dE = 7.643722e-05 dH = 8.128114e-05 |
| 0 E = -1882.36 dE = 1.000000e+00 dH = 6.067669e+00 |
| 1 E = -1833.95 dE = 4.841249e+01 dH = 7.037779e+00 |
| 2 E = -1810.04 dE = 2.390600e+01 dH = 5.350522e+00 |
| 3 E = -1791.66 dE = 1.838052e+01 dH = 2.234977e+00 |
| 4 E = -1735.54 dE = 5.611930e+01 dH = 4.416265e+00 |
| 5 E = -1701.36 dE = 3.417818e+01 dH = 5.501291e+00 |
| 6 E = -1642.52 dE = 5.884085e+01 dH = 5.518763e+00 |
| 7 E = -1464.12 dE = 1.783996e+02 dH = 1.433231e+00 |
| 8 E = -1427.85 dE = 3.627378e+01 dH = 4.825174e+00 |
| 9 E = -1363.28 dE = 6.456355e+01 dH = 3.625207e+00 |
| 10 E = -1258.4 dE = 1.048804e+02 dH = 4.549404e+00 |
| 11 E = -1128.54 dE = 1.298649e+02 dH = 4.110742e+00 |
| 12 E = -1260.09 dE = 1.315525e+02 dH = 4.602126e+00 |
| 13 E = -1198.28 dE = 6.180775e+01 dH = 4.084041e+00 |
| 14 E = -1255.58 dE = 5.730084e+01 dH = 3.162926e+00 |
| 15 E = -1252.42 dE = 3.168528e+00 dH = 3.119855e+00 |
| 16 E = -1241.24 dE = 1.117826e+01 dH = 1.880646e+00 |
| 17 E = -1240.75 dE = 4.828016e-01 dH = 8.987117e-01 |
| 18 E = -1249.8 dE = 9.049734e+00 dH = 6.805762e-01 |
| 19 E = -1248.74 dE = 1.061370e+00 dH = 1.054618e+00 |
| 20 E = -1247.7 dE = 1.040881e+00 dH = 1.495604e+00 |
| 21 E = -1249.74 dE = 2.037401e+00 dH = 2.107647e+00 |
| 22 E = -1249.64 dE = 9.864629e-02 dH = 1.021257e+00 |
| 23 E = -1250.2 dE = 5.639451e-01 dH = 1.983735e+00 |
| 24 E = -1250.29 dE = 8.755569e-02 dH = 5.740049e-01 |
| 25 E = -1249.84 dE = 4.523109e-01 dH = 3.277143e-01 |
| 26 E = -1249.89 dE = 4.685521e-02 dH = 5.562099e-01 |
| 27 E = -1249.66 dE = 2.310822e-01 dH = 7.267690e-02 |
| 28 E = -1249.51 dE = 1.490509e-01 dH = 7.603825e-02 |
| 29 E = -1249.4 dE = 1.080561e-01 dH = 6.337958e-02 |
| 30 E = -1249.24 dE = 1.552938e-01 dH = 5.827491e-02 |
| 31 E = -1249.11 dE = 1.374645e-01 dH = 2.121851e-01 |
| 32 E = -1248.8 dE = 3.035046e-01 dH = 1.141630e-01 |
| 33 E = -1248.54 dE = 2.660745e-01 dH = 1.195414e-01 |
| 34 E = -1248.66 dE = 1.211605e-01 dH = 1.374716e-01 |
| 35 E = -1248.33 dE = 3.235166e-01 dH = 1.749701e-01 |
| 36 E = -1248.89 dE = 5.521320e-01 dH = 1.678867e-01 |
| 37 E = -1248.82 dE = 6.499798e-02 dH = 8.308392e-02 |
| 38 E = -1248.45 dE = 3.665205e-01 dH = 8.291147e-02 |
| 39 E = -1248.36 dE = 9.757033e-02 dH = 2.892037e-02 |
| 40 E = -1248.33 dE = 2.316366e-02 dH = 9.320179e-03 |
| 41 E = -1248.23 dE = 1.068255e-01 dH = 1.631200e-02 |
| 42 E = -1248.24 dE = 1.573642e-02 dH = 5.288879e-02 |
| 43 E = -1248.15 dE = 9.290926e-02 dH = 1.867815e-01 |
| 44 E = -1248.27 dE = 1.187675e-01 dH = 1.736181e-01 |
| 45 E = -1248.24 dE = 3.177988e-02 dH = 1.726686e-01 |
| 46 E = -1248.18 dE = 5.153241e-02 dH = 1.294110e-01 |
| 47 E = -1248.22 dE = 3.244608e-02 dH = 1.229320e-01 |
| 48 E = -1248.29 dE = 7.383300e-02 dH = 1.398366e-01 |
| 49 E = -1248.31 dE = 2.171091e-02 dH = 1.599282e-01 |
| 50 E = -1248.3 dE = 1.519373e-02 dH = 1.375734e-01 |
| 51 E = -1248.22 dE = 8.234712e-02 dH = 1.348202e-01 |
| 52 E = -1248.58 dE = 3.649897e-01 dH = 2.215037e-01 |
| 53 E = -1248.22 dE = 3.594950e-01 dH = 8.292831e-01 |
| 54 E = -1248.2 dE = 2.085510e-02 dH = 3.464766e-01 |
| 55 E = -1248.15 dE = 5.312470e-02 dH = 1.648532e-01 |
| 56 E = -1248.09 dE = 6.081219e-02 dH = 1.446280e-01 |
| 57 E = -1248.38 dE = 2.954833e-01 dH = 1.065944e-01 |
| 58 E = -1248.22 dE = 1.606034e-01 dH = 3.255567e-01 |
| 59 E = -1248.28 dE = 5.860497e-02 dH = 9.369000e-02 |
| 60 E = -1248.27 dE = 1.291658e-02 dH = 1.386736e-01 |
| 61 E = -1248.26 dE = 3.939103e-03 dH = 8.413962e-02 |
| 62 E = -1248.28 dE = 1.781312e-02 dH = 6.247571e-02 |
| 63 E = -1248.26 dE = 1.761659e-02 dH = 8.986680e-02 |
| 64 E = -1248.26 dE = 3.571593e-03 dH = 2.317541e-01 |
| 65 E = -1248.25 dE = 1.219146e-02 dH = 2.250882e-01 |
| 66 E = -1248.27 dE = 2.248085e-02 dH = 1.995572e-01 |
| 67 E = -1248.28 dE = 1.477984e-02 dH = 1.713155e-01 |
| 68 E = -1248.29 dE = 3.849397e-03 dH = 1.725724e-01 |
| 69 E = -1248.36 dE = 7.267757e-02 dH = 1.977118e-01 |
| 70 E = -1248.39 dE = 2.727319e-02 dH = 2.573875e-01 |
| 71 E = -1248.43 dE = 4.158194e-02 dH = 1.640678e-01 |
| 72 E = -1248.7 dE = 2.681047e-01 dH = 1.666716e-01 |
| 73 E = -1248.32 dE = 3.736997e-01 dH = 9.621360e-02 |
| 74 E = -1248.9 dE = 5.748281e-01 dH = 1.671356e-01 |
| 75 E = -1248.95 dE = 5.283278e-02 dH = 1.075695e-01 |
| 76 E = -1249.58 dE = 6.320382e-01 dH = 9.038592e-02 |
| 77 E = -1249.37 dE = 2.151298e-01 dH = 2.748379e-01 |
| 78 E = -1249.36 dE = 3.947792e-03 dH = 1.229512e-02 |
| 79 E = -1249.4 dE = 3.255573e-02 dH = 3.133533e-02 |
| 80 E = -1249.45 dE = 5.504497e-02 dH = 6.266675e-02 |
| 81 E = -1249.45 dE = 4.829902e-03 dH = 1.253767e-02 |
| 82 E = -1249.48 dE = 2.884770e-02 dH = 1.661798e-02 |
| 83 E = -1249.39 dE = 8.810238e-02 dH = 1.363815e-02 |
| 84 E = -1249.39 dE = 8.806872e-05 dH = 9.450606e-03 |
| 85 E = -1249.42 dE = 3.508018e-02 dH = 8.229976e-03 |
| 86 E = -1249.41 dE = 1.009751e-02 dH = 2.561655e-02 |
| 87 E = -1249.45 dE = 3.508158e-02 dH = 1.065961e-02 |
| 88 E = -1249.43 dE = 1.722503e-02 dH = 1.782128e-02 |
| 89 E = -1249.41 dE = 1.723503e-02 dH = 5.970437e-03 |
| 90 E = -1249.4 dE = 1.077678e-02 dH = 7.567715e-03 |
| 91 E = -1249.4 dE = 6.072105e-03 dH = 8.499632e-03 |
| 92 E = -1249.38 dE = 1.416951e-02 dH = 1.650589e-03 |
| 93 E = -1249.39 dE = 7.566025e-03 dH = 8.158411e-03 |
| 94 E = -1249.38 dE = 1.053725e-02 dH = 1.278916e-02 |
| 95 E = -1249.39 dE = 1.247416e-02 dH = 1.069797e-02 |
| 96 E = -1249.39 dE = 1.736192e-03 dH = 9.682433e-03 |
| 97 E = -1249.38 dE = 8.026485e-03 dH = 7.427185e-03 |
| 98 E = -1249.39 dE = 8.807522e-03 dH = 7.515198e-03 |
| 99 E = -1249.38 dE = 1.379312e-02 dH = 8.855507e-03 |
| Forces step = 1 E = -444275.63379 eV Max force = 6.23265 eV/Ang |

Thank you for your advice,
Yasheng

26

General Questions and Answers / Re: Wrong bandgap calculated for Cu2O using DFT+U

« on: May 25, 2016, 12:18 »

Hi Zh,

what you are saying about initializing the occupation numbers make complete sense. I really wish to learn about these subtle tricks. Can you please demonstrate these tricks in a tutorial? (I can see that you are a member of Quantumwise support team).

Umberto Martinez suggested that MGGA may give better band gap. I have never done calculations using MGGA.
What is the performance of MGGA method in terms of computational speed compared to normal DFT ?

Thanks,

Yasheng

27

General Questions and Answers / Re: Convergence of electronic steps

« on: May 17, 2016, 17:56 »

Thanks. If the electronic step reaches the maximum of 100 and the converge criteria is still not reached, what parameters should we change? Please assume that the initial geometry has no problem. Thanks

28

General Questions and Answers / bands_above_fermi_level

« on: May 17, 2016, 13:31 »

I want to run ATK faster because I have around 300 atoms in my calculations. As stated in this page (http://docs.quantumwise.com/tutorials/advanced_performance.html), one of the method to run the calculations faster is setting bands_above_fermi_level value. I have several questions about this parameter:

How do we estimate the empty bands above the Fermi level based on the number of atoms and the basis set?

What will happen if we use insufficient number of empty bands? Does it effect the optimized geometry and total energy etc?

One more thing: When I put the AlgorithmParameters to ChebyshevExpansionSolver (it was bulk configuration), calculation stopped with error, because the key word 'ChebyshevExpansionSolver' is not recognized.

Thanks for your advice,
Yasheng

29

General Questions and Answers / Re: Wrong bandgap calculated for Cu2O using DFT+U

« on: May 16, 2016, 17:47 »

I agree with you. But the difference between bandgaps 0.6 eV and 1.4 eV is not a slight difference.

30

General Questions and Answers / Convergence of electronic steps

« on: May 9, 2016, 11:38 »

Hi All,

when I grep 'E =' ATK.log file. I found that the electronic steps reach 99 steps.

| 0 E = -3120.38 dE = 1.000000e+00 dH = 9.156092e-01 |
| 1 E = -3122.86 dE = 2.481214e+00 dH = 2.043554e+00 |
| 2 E = -3005.36 dE = 1.175055e+02 dH = 1.411221e+00 |
| 3 E = -2928.19 dE = 7.716436e+01 dH = 1.846104e+00 |
| 4 E = -2744.68 dE = 1.835185e+02 dH = 9.779712e-01 |
| 5 E = -2476.14 dE = 2.685402e+02 dH = 1.556035e+00 |
| 6 E = -2086.01 dE = 3.901296e+02 dH = 2.028274e+00 |
| 7 E = -2106.68 dE = 2.067718e+01 dH = 2.275312e+00 |
| 8 E = -2128.48 dE = 2.179536e+01 dH = 5.751838e-01 |
| 9 E = -2130.02 dE = 1.544196e+00 dH = 5.585487e-01 |
| 10 E = -2161.4 dE = 3.137318e+01 dH = 6.746148e-01 |
| 11 E = -2112.19 dE = 4.920795e+01 dH = 2.617469e-01 |
| 12 E = -2154.86 dE = 4.267394e+01 dH = 9.382100e-01 |
| 13 E = -2114.31 dE = 4.055478e+01 dH = 4.302034e-01 |
| 14 E = -2142.26 dE = 2.795174e+01 dH = 2.441934e-01 |
| 15 E = -2144.26 dE = 1.996656e+00 dH = 1.438222e-01 |
| 16 E = -2137.19 dE = 7.068719e+00 dH = 2.078341e-01 |
| 17 E = -2137.13 dE = 6.002142e-02 dH = 7.759038e-02 |
| 18 E = -2134.28 dE = 2.847862e+00 dH = 1.431243e-01 |
| 19 E = -2133.86 dE = 4.205469e-01 dH = 1.442786e-01 |
| 20 E = -2133.16 dE = 6.996913e-01 dH = 6.235445e-02 |
| 21 E = -2130.28 dE = 2.876902e+00 dH = 4.525345e-02 |
| 22 E = -2128.43 dE = 1.852153e+00 dH = 2.999294e-02 |
| 23 E = -2129.47 dE = 1.039497e+00 dH = 1.466168e-01 |
| 24 E = -2127.7 dE = 1.769423e+00 dH = 9.359137e-02 |
| 25 E = -2127.95 dE = 2.529248e-01 dH = 4.198908e-02 |
| 26 E = -2128.03 dE = 7.928113e-02 dH = 3.385178e-02 |
| 27 E = -2128.08 dE = 4.786725e-02 dH = 3.058078e-02 |
| 28 E = -2127.7 dE = 3.811608e-01 dH = 2.934676e-02 |
| 29 E = -2127.65 dE = 4.422618e-02 dH = 1.748329e-02 |
| 30 E = -2127.77 dE = 1.160291e-01 dH = 2.429335e-02 |
| 31 E = -2127.89 dE = 1.157073e-01 dH = 3.678825e-02 |
| 32 E = -2127.86 dE = 2.339047e-02 dH = 6.501941e-03 |
| 33 E = -2127.83 dE = 2.752474e-02 dH = 7.555065e-03 |
| 34 E = -2127.94 dE = 1.064562e-01 dH = 1.006087e-02 |
| 35 E = -2127.96 dE = 1.470919e-02 dH = 1.228292e-02 |
| 36 E = -2128.08 dE = 1.265910e-01 dH = 1.047672e-02 |
| 37 E = -2128.21 dE = 1.256001e-01 dH = 1.656544e-02 |
| 38 E = -2128.3 dE = 9.222633e-02 dH = 1.735286e-02 |
| 39 E = -2128.15 dE = 1.484133e-01 dH = 1.145145e-02 |
| 40 E = -2128.11 dE = 4.595075e-02 dH = 1.036567e-02 |
| 41 E = -2128.43 dE = 3.269231e-01 dH = 1.069631e-02 |
| 42 E = -2128.42 dE = 1.458340e-02 dH = 8.598523e-03 |
| 43 E = -2128.68 dE = 2.646737e-01 dH = 6.459679e-03 |
| 44 E = -2127.93 dE = 7.580965e-01 dH = 1.129997e-02 |
| 45 E = -2128.31 dE = 3.810412e-01 dH = 8.977869e-03 |
| 46 E = -2128.34 dE = 3.655814e-02 dH = 7.588937e-03 |
| 47 E = -2128.24 dE = 9.821507e-02 dH = 6.531221e-03 |
| 48 E = -2128.38 dE = 1.385892e-01 dH = 5.199533e-03 |
| 49 E = -2128.46 dE = 7.272182e-02 dH = 6.722875e-03 |
| 50 E = -2128.37 dE = 8.466164e-02 dH = 7.014322e-03 |
| 51 E = -2128.43 dE = 5.958694e-02 dH = 6.872376e-03 |
| 52 E = -2128.5 dE = 7.168696e-02 dH = 6.823932e-03 |
| 53 E = -2128.46 dE = 4.319734e-02 dH = 1.324042e-02 |
| 54 E = -2128.45 dE = 7.807163e-03 dH = 1.510845e-02 |
| 55 E = -2128.71 dE = 2.620210e-01 dH = 7.716960e-03 |
| 56 E = -2128.71 dE = 3.520707e-03 dH = 1.307016e-02 |
| 57 E = -2128.61 dE = 9.764549e-02 dH = 6.829846e-03 |
| 58 E = -2128.72 dE = 1.056079e-01 dH = 1.382678e-02 |
| 59 E = -2128.88 dE = 1.621010e-01 dH = 7.419926e-03 |
| 60 E = -2128.88 dE = 4.776221e-03 dH = 1.174907e-02 |
| 61 E = -2128.89 dE = 4.100019e-03 dH = 9.424611e-03 |
| 62 E = -2128.87 dE = 2.231868e-02 dH = 1.187619e-02 |
| 63 E = -2128.89 dE = 2.303832e-02 dH = 7.733566e-03 |
| 64 E = -2130.09 dE = 1.204441e+00 dH = 6.262616e-03 |
| 65 E = -2129.21 dE = 8.814846e-01 dH = 1.811439e-02 |
| 66 E = -2129.29 dE = 7.959702e-02 dH = 1.331102e-02 |
| 67 E = -2129.31 dE = 2.024306e-02 dH = 7.145593e-03 |
| 68 E = -2129.65 dE = 3.385657e-01 dH = 5.462371e-03 |
| 69 E = -2129.76 dE = 1.086977e-01 dH = 5.916138e-03 |
| 70 E = -2129.7 dE = 6.238715e-02 dH = 8.563118e-03 |
| 71 E = -2129.94 dE = 2.407391e-01 dH = 1.764720e-02 |
| 72 E = -2129.95 dE = 9.032734e-03 dH = 5.205347e-03 |
| 73 E = -2131.16 dE = 1.212229e+00 dH = 7.402576e-03 |
| 74 E = -2130.47 dE = 6.922343e-01 dH = 6.328363e-03 |
| 75 E = -2130.51 dE = 4.514886e-02 dH = 1.568035e-02 |
| 76 E = -2130.7 dE = 1.874680e-01 dH = 1.803991e-02 |
| 77 E = -2130.67 dE = 3.448696e-02 dH = 6.911928e-03 |
| 78 E = -2130.62 dE = 4.690180e-02 dH = 1.752408e-02 |
| 79 E = -2130.77 dE = 1.556516e-01 dH = 3.812075e-03 |
| 80 E = -2130.82 dE = 5.045995e-02 dH = 4.424986e-03 |
| 81 E = -2130.94 dE = 1.155262e-01 dH = 2.389197e-03 |
| 82 E = -2130.88 dE = 6.105188e-02 dH = 2.222446e-03 |
| 83 E = -2130.85 dE = 2.694612e-02 dH = 2.610646e-03 |
| 84 E = -2130.93 dE = 7.440007e-02 dH = 2.192622e-03 |
| 85 E = -2130.99 dE = 5.909537e-02 dH = 8.405361e-03 |
| 86 E = -2130.98 dE = 6.852078e-03 dH = 5.757040e-03 |
| 87 E = -2130.98 dE = 3.309174e-03 dH = 6.572096e-03 |
| 88 E = -2131.01 dE = 2.599175e-02 dH = 9.596442e-03 |
| 89 E = -2130.98 dE = 2.919382e-02 dH = 1.267724e-02 |
| 90 E = -2130.98 dE = 1.957329e-04 dH = 3.197838e-03 |
| 91 E = -2130.99 dE = 1.351047e-02 dH = 2.446070e-03 |
| 92 E = -2131.01 dE = 1.396774e-02 dH = 7.265494e-03 |
| 93 E = -2131.03 dE = 2.108273e-02 dH = 2.595500e-03 |
| 94 E = -2131.04 dE = 1.060733e-02 dH = 5.025833e-03 |
| 95 E = -2131.07 dE = 3.387715e-02 dH = 1.077058e-03 |
| 96 E = -2131.08 dE = 8.141124e-03 dH = 3.065652e-03 |
| 97 E = -2131.13 dE = 4.677530e-02 dH = 1.240023e-03 |
| 98 E = -2131.17 dE = 4.429964e-02 dH = 1.311250e-03 |
| 99 E = -2131.17 dE = 3.661235e-03 dH = 3.585276e-03 |
| Forces step = 0 E = -765203.31173 eV Max force = 6.01682 eV/Ang |
| 0 E = -2118.99 dE = 1.307429e+01 dH = 5.677275e-01 |
| 1 E = -2117.65 dE = 1.342347e+00 dH = 8.545998e+00 |
| 2 E = -2130.64 dE = 1.298971e+01 dH = 1.368381e+00 |
| 3 E = -2130.34 dE = 2.990192e-01 dH = 5.399655e-01 |
| 4 E = -2130.26 dE = 8.276882e-02 dH = 2.834258e-01 |
| 5 E = -2130.76 dE = 5.029129e-01 dH = 2.884718e-01 |
| 6 E = -2130.99 dE = 2.261107e-01 dH = 2.414735e-01 |
| 7 E = -2131.04 dE = 5.457027e-02 dH = 1.995534e-01 |
| 8 E = -2131.35 dE = 3.043243e-01 dH = 1.756956e-01 |
| 9 E = -2131.43 dE = 8.419230e-02 dH = 9.013535e-02 |
| 10 E = -2131.82 dE = 3.874846e-01 dH = 6.139603e-02 |
| 11 E = -2131.75 dE = 6.761264e-02 dH = 1.283102e-01 |
| 12 E = -2131.46 dE = 2.894077e-01 dH = 8.679698e-02 |
| 13 E = -2131.56 dE = 9.478036e-02 dH = 5.197840e-02 |
| 14 E = -2131.51 dE = 4.699720e-02 dH = 3.066682e-02 |
| 15 E = -2131.53 dE = 1.983248e-02 dH = 1.464429e-02 |
| 16 E = -2131.56 dE = 3.158557e-02 dH = 1.316957e-02 |
| 17 E = -2131.54 dE = 2.124184e-02 dH = 3.637128e-03 |
| 18 E = -2131.55 dE = 1.033759e-02 dH = 8.870392e-03 |
| 19 E = -2131.54 dE = 6.541440e-03 dH = 1.244425e-03 |
| 20 E = -2131.54 dE = 7.432207e-03 dH = 1.963396e-03 |
| 21 E = -2131.54 dE = 7.376765e-03 dH = 4.893265e-03 |
| 22 E = -2131.54 dE = 7.781094e-03 dH = 9.721774e-04 |
| 23 E = -2131.54 dE = 4.308811e-05 dH = 7.574615e-04 |
| 24 E = -2131.54 dE = 1.345683e-03 dH = 8.990234e-04 |
| 25 E = -2131.53 dE = 3.716294e-03 dH = 4.996758e-04 |
| 26 E = -2131.52 dE = 1.313010e-02 dH = 9.519491e-04 |
| 27 E = -2131.52 dE = 3.816703e-04 dH = 9.281196e-04 |
| 28 E = -2131.51 dE = 4.067992e-03 dH = 4.110159e-04 |
| 29 E = -2131.52 dE = 1.665734e-03 dH = 5.675218e-04 |
| 30 E = -2131.51 dE = 2.477252e-03 dH = 8.082566e-05 |
| 31 E = -2131.51 dE = 8.079868e-04 dH = 4.331859e-04 |
| 32 E = -2131.51 dE = 9.851054e-04 dH = 4.430989e-04 |
| 33 E = -2131.51 dE = 9.158823e-04 dH = 3.458487e-04 |
| 34 E = -2131.51 dE = 6.604576e-04 dH = 1.359651e-04 |
| 35 E = -2131.51 dE = 5.106089e-04 dH = 9.351696e-05 |
| 36 E = -2131.51 dE = 3.261506e-04 dH = 1.114099e-04 |
| 37 E = -2131.51 dE = 4.740893e-05 dH = 1.884531e-04 |
| 38 E = -2131.51 dE = 3.952145e-04 dH = 1.509951e-04 |
| 39 E = -2131.51 dE = 7.164275e-04 dH = 1.479892e-04 |
| 40 E = -2131.51 dE = 2.393450e-04 dH = 1.192058e-04 |
| 41 E = -2131.51 dE = 4.333594e-04 dH = 1.013216e-04 |
| 42 E = -2131.51 dE = 7.294543e-05 dH = 9.508745e-05 |
| 0 E = -3165.16 dE = 1.000000e+00 dH = 8.590830e-01 |
| 1 E = -3145.11 dE = 2.005305e+01 dH = 1.860522e+00 |
| 2 E = -2975.81 dE = 1.692939e+02 dH = 6.782197e-01 |
| 3 E = -2867.75 dE = 1.080611e+02 dH = 1.728978e+00 |
| 4 E = -2679.19 dE = 1.885643e+02 dH = 1.117660e+00 |
| 5 E = -2466.46 dE = 2.127279e+02 dH = 1.739889e+00 |
| 6 E = -2162.54 dE = 3.039181e+02 dH = 2.411118e+00 |
| 7 E = -2138.27 dE = 2.427270e+01 dH = 1.484340e+00 |
| 8 E = -2137.64 dE = 6.331286e-01 dH = 8.422844e-01 |
| 9 E = -2147.56 dE = 9.920916e+00 dH = 5.037763e-01 |
| 10 E = -2162.55 dE = 1.499632e+01 dH = 3.173404e-01 |
| 11 E = -2152.88 dE = 9.670837e+00 dH = 2.978607e-01 |
| 12 E = -2154.23 dE = 1.347982e+00 dH = 2.124062e-01 |
| 13 E = -2158.18 dE = 3.948370e+00 dH = 1.690426e-01 |
| 14 E = -2148.94 dE = 9.240597e+00 dH = 1.603941e-01 |
| 15 E = -2151.51 dE = 2.572628e+00 dH = 6.609246e-02 |
| 16 E = -2150.12 dE = 1.386155e+00 dH = 1.245756e-01 |
| 17 E = -2150.2 dE = 7.328171e-02 dH = 9.572403e-02 |
| 18 E = -2146.92 dE = 3.282220e+00 dH = 6.575463e-02 |
| 19 E = -2146.12 dE = 8.005026e-01 dH = 8.811414e-02 |
| 20 E = -2146.24 dE = 1.220659e-01 dH = 4.365683e-02 |
| 21 E = -2140.69 dE = 5.544871e+00 dH = 6.767492e-02 |
| 22 E = -2138.88 dE = 1.816803e+00 dH = 1.169415e-01 |
| 23 E = -2139.08 dE = 2.060664e-01 dH = 2.628271e-02 |
| 24 E = -2138.41 dE = 6.679793e-01 dH = 4.470329e-02 |
| 25 E = -2138.74 dE = 3.262617e-01 dH = 1.779712e-01 |
| 26 E = -2139.06 dE = 3.204413e-01 dH = 2.023516e-02 |
| 27 E = -2139.05 dE = 7.304542e-03 dH = 2.633837e-02 |
| 28 E = -2139.14 dE = 9.087249e-02 dH = 1.680686e-02 |
| 29 E = -2139.07 dE = 7.494174e-02 dH = 1.631753e-02 |
| 30 E = -2139.06 dE = 8.668791e-03 dH = 1.761190e-02 |
| 31 E = -2138.99 dE = 7.135656e-02 dH = 7.443430e-03 |
| 32 E = -2139.05 dE = 6.286676e-02 dH = 6.427585e-03 |
| 33 E = -2139.08 dE = 3.095430e-02 dH = 6.345925e-03 |
| 34 E = -2139.09 dE = 4.960225e-03 dH = 6.571232e-03 |
| 35 E = -2139.23 dE = 1.395950e-01 dH = 9.435293e-03 |
| 36 E = -2139.21 dE = 1.741059e-02 dH = 9.803602e-03 |
| 37 E = -2139.49 dE = 2.803976e-01 dH = 9.645959e-03 |
| 38 E = -2139.63 dE = 1.415810e-01 dH = 6.218340e-03 |
| 39 E = -2139.75 dE = 1.164752e-01 dH = 1.262157e-02 |
| 40 E = -2139.62 dE = 1.243861e-01 dH = 8.630457e-03 |
| 41 E = -2140.41 dE = 7.869125e-01 dH = 1.056598e-02 |
| 42 E = -2139.43 dE = 9.837087e-01 dH = 8.795255e-03 |
| 43 E = -2139.63 dE = 2.046564e-01 dH = 1.011792e-02 |
| 44 E = -2140.04 dE = 4.073335e-01 dH = 8.513025e-03 |
| 45 E = -2140.26 dE = 2.225452e-01 dH = 5.526287e-03 |
| 46 E = -2140.98 dE = 7.218414e-01 dH = 6.323154e-03 |
| 47 E = -2140.79 dE = 1.936174e-01 dH = 4.605329e-03 |
| 48 E = -2140.85 dE = 5.756879e-02 dH = 1.269081e-02 |
| 49 E = -2140.45 dE = 3.940262e-01 dH = 1.184834e-02 |
| 50 E = -2140.46 dE = 7.328866e-03 dH = 1.482907e-02 |
| 51 E = -2140.78 dE = 3.203147e-01 dH = 5.347345e-03 |
| 52 E = -2141.76 dE = 9.761703e-01 dH = 6.954658e-03 |
| 53 E = -2141.72 dE = 3.772399e-02 dH = 4.766808e-03 |
| 54 E = -2141.61 dE = 1.111292e-01 dH = 7.298380e-03 |
| 55 E = -2141.18 dE = 4.284125e-01 dH = 7.566565e-03 |
| 56 E = -2141.24 dE = 6.086961e-02 dH = 8.397869e-03 |
| 57 E = -2141.25 dE = 7.097670e-03 dH = 1.001691e-02 |
| 58 E = -2141.21 dE = 4.080426e-02 dH = 3.372864e-03 |
| 59 E = -2141.42 dE = 2.142911e-01 dH = 4.315387e-03 |
| 60 E = -2141.5 dE = 7.996300e-02 dH = 1.061199e-02 |
| 61 E = -2141.4 dE = 1.011860e-01 dH = 7.818916e-03 |
| 62 E = -2141.37 dE = 3.025241e-02 dH = 5.869132e-03 |
| 63 E = -2141.58 dE = 2.115638e-01 dH = 4.165306e-03 |
| 64 E = -2141.54 dE = 4.151947e-02 dH = 6.003915e-03 |
| 65 E = -2141.52 dE = 1.650350e-02 dH = 1.018501e-02 |
| 66 E = -2141.58 dE = 5.779131e-02 dH = 5.811064e-03 |
| 67 E = -2141.64 dE = 5.362593e-02 dH = 5.269019e-03 |
| 68 E = -2141.65 dE = 1.956559e-02 dH = 5.613548e-03 |
| 69 E = -2141.63 dE = 2.175663e-02 dH = 4.967364e-03 |
| 70 E = -2141.68 dE = 5.176151e-02 dH = 2.156381e-03 |
| 71 E = -2141.74 dE = 5.792480e-02 dH = 6.326380e-03 |
| 72 E = -2141.76 dE = 1.836147e-02 dH = 3.623477e-03 |

And in the second Force step, after 42 electronic step, the electronic steps started again from 0.

Do you think the electronic steps reach 99 is normal?

and also, why the electronic steps start from the beginning after 42 steps?

Thank you for your ideas!

Yasheng

QuantumATK Forum

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