I tried to repeat calculations published by Christian Vorwerk, Claudia Hartmann, Caterina Cocchi, Golnaz Sadoughi, Severin N. Habisreutinger, Roberto Félix, Regan G. Wilks, Henry J. Snaith, Marcus Bär, and Claudia Draxl, Journal of Physical Chemistry Letters 2018 9 (8), 1852-1858.
By setting rgmax and rmt for elements as described in SI of this paper, I was able to reproduce calculations for PbI2. However, for MAPbI3, the groundstate calculations failed with the error message:
Error(genlofr): degenerate local-orbital radial functions
for species 1
atom 1
and local-orbital 4
ZGESV returned INFO = 3
In the old forum, I found that someone has asked about similar error but the question has not been answered.
Dear Sergei,
Could you post the input file you are using for the calculations? Furthermore, which version of exciting are you using?
Best,
Pasquale Pavone
(exciting team)
… which speciesfiles are you using?
I am using exciting-oxygen (freshly installed Oct 22). Species files are stock ones which come with exciting.
Here is input including SOC:
<input>
<title>MAPbI3 </title>
<structure autormt="false" speciespath="/home/sergei/exciting-oxygen/species">
<crystal scale="11.8866039361">
<basevect> 1.0000000000 0.0000000000 0.0000000000</basevect>
<basevect> 0.0000123599 0.9974197630 0.0000000000</basevect>
<basevect> -0.0063063054 -0.0000243833 1.0010802746</basevect>
</crystal>
<species speciesfile="Pb.xml" rmt="2.20">
<atom coord=" 0.476171000000000 0.500000000000000 0.475647000000000 "/>
</species>
<species speciesfile="I.xml" rmt="2.20">
<atom coord=" 0.426803000000000 0.500000000000000 0.972609000000000 "/>
<atom coord=" 0.435860000000000 0.000000000000000 0.506542000000000 "/>
<atom coord=" 0.962898000000000 0.500227000000000 0.447747000000000 "/>
</species>
<species speciesfile="N.xml" rmt="1.00">
<atom coord=" 0.136583000000000 0.000000000000000 0.024878000000000 "/>
</species>
<species speciesfile="C.xml" rmt="1.00">
<atom coord=" 0.902780000000000 0.000000000000000 0.996335000000000 "/>
</species>
<species speciesfile="H.xml" rmt="0.80">
<atom coord=" 0.864508000000000 0.999713000000000 0.825735000000000 "/>
<atom coord=" 0.837794000000000 0.143757000000000 0.071928000000000 "/>
<atom coord=" 0.837589000000000 0.856516000000000 0.072383000000000 "/>
<atom coord=" 0.207588000000000 0.134274000000000 0.958134000000000 "/>
<atom coord=" 0.207393000000000 0.865063000000000 0.958497000000000 "/>
<atom coord=" 0.182013000000000 0.000000000000000 0.185353000000000 "/>
</species>
</structure>
<groundstate
ngridk="3 3 3"
xctype="GGA_PBE"
gmaxvr="14.0"
rgkmax="4.7"
nempty="50">
<spin spinorb="true"/>
</groundstate>
</input>
and without SOC:
<input>
<title>MAPbI3 </title>
<structure autormt="false" speciespath="/home/sergei/exciting-oxygen/species">
<crystal scale="11.8866039361">
<basevect> 1.0000000000 0.0000000000 0.0000000000</basevect>
<basevect> 0.0000123599 0.9974197630 0.0000000000</basevect>
<basevect> -0.0063063054 -0.0000243833 1.0010802746</basevect>
</crystal>
<species speciesfile="Pb.xml" rmt="2.20">
<atom coord=" 0.476171000000000 0.500000000000000 0.475647000000000 "/>
</species>
<species speciesfile="I.xml" rmt="2.20">
<atom coord=" 0.426803000000000 0.500000000000000 0.972609000000000 "/>
<atom coord=" 0.435860000000000 0.000000000000000 0.506542000000000 "/>
<atom coord=" 0.962898000000000 0.500227000000000 0.447747000000000 "/>
</species>
<species speciesfile="N.xml" rmt="1.00">
<atom coord=" 0.136583000000000 0.000000000000000 0.024878000000000 "/>
</species>
<species speciesfile="C.xml" rmt="1.00">
<atom coord=" 0.902780000000000 0.000000000000000 0.996335000000000 "/>
</species>
<species speciesfile="H.xml" rmt="0.80">
<atom coord=" 0.864508000000000 0.999713000000000 0.825735000000000 "/>
<atom coord=" 0.837794000000000 0.143757000000000 0.071928000000000 "/>
<atom coord=" 0.837589000000000 0.856516000000000 0.072383000000000 "/>
<atom coord=" 0.207588000000000 0.134274000000000 0.958134000000000 "/>
<atom coord=" 0.207393000000000 0.865063000000000 0.958497000000000 "/>
<atom coord=" 0.182013000000000 0.000000000000000 0.185353000000000 "/>
</species>
</structure>
<groundstate
ngridk="3 3 3"
xctype="GGA_PBE"
gmaxvr="14.0"
rgkmax="4.7" />
</input>
...
Both input produce this error.
Dear Sergei,
it can be that your problem is due to the fact that different speciesfiles have been used for the publication. You can find these files and further details on input and output files of these calculations at the NOMAD Repository: (NOMAD).
Best,
Pasquale Pavone
(exciting team)
I did not find any species files in NOMAD for this case, except that the exciting version was BORON. Maybe, these files are there but it is not easy to locate them.
I have checked the BORON version, it contains the same species files as OXYGEN.
Pasquale is right - the authors have used custom species files. I conclude it from the number of valence electrons printed out in INFO.OUT. The reported value is 90, and you would get 80 from the standard setup. At the same time, I confirm that these species files are not available in the NOMAD repository.
Sergei, if your goal is to repeat exactly the same calculation, we would have to hear from the authors of the paper. If the calculations from the paper serve just as an example to build on, you are welcome to try out the two species definitions for Pb provided below. Let me know whether it solves your problem.
A setup with the 5d, 6s and 6p shells in the valence:
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Pb" name="lead" z="-82.0000" mass="377702.4941">
<muffinTin rmin="0.100000E-04" radius="2.0000" rinf="27.5273" radialmeshPoints="450"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="4" occ="8.00000" core="true"/>
<atomicState n="5" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="5" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="3" occ="6.00000" core="false"/>
<atomicState n="6" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="6" l="1" kappa="1" occ="1.00000" core="false"/>
<atomicState n="6" l="1" kappa="2" occ="1.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.1500" searchE="false"/>
<custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="2" type="apw+lo" trialEnergy="-0.8278" searchE="true"/>
<lo l="2">
<wf matchingOrder="1" trialEnergy="-0.8278" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-0.8278" searchE="true"/>
</lo>
</basis>
</sp>
</spdb>
A setup with the 5p, 5d, 6s and 6p shells in the valence (I would recommend this one):
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Pb" name="lead" z="-82.0000" mass="377702.4941">
<muffinTin rmin="0.100000E-04" radius="2.8000" rinf="27.5273" radialmeshPoints="450"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="4" occ="8.00000" core="true"/>
<atomicState n="5" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="5" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="3" occ="6.00000" core="false"/>
<atomicState n="6" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="6" l="1" kappa="1" occ="1.00000" core="false"/>
<atomicState n="6" l="1" kappa="2" occ="1.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.15" searchE="false"/>
<custom l="0" type="apw+lo" trialEnergy="-0.30" searchE="true"/>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.30" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-0.30" searchE="true"/>
</lo>
<custom l="1" type="apw+lo" trialEnergy="0.15" searchE="true"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.15" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-2.82" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="-2.82" searchE="true"/>
<wf matchingOrder="1" trialEnergy="-2.82" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="1" trialEnergy="-2.82" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-2.82" searchE="true"/>
</lo>
<custom l="2" type="apw+lo" trialEnergy="-0.45" searchE="true"/>
<lo l="2">
<wf matchingOrder="0" trialEnergy="-0.45" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-0.45" searchE="true"/>
</lo>
</basis>
</sp>
</spdb>
Thanks for the tips. Unfortunately, defining the new species file for Pb alone did not help. However, I have found all the files in other publication for the same compound and was able to repeat calculations.
Dear Sergei,
could you post the reference of the publication where you found the full speciesfiles set?
Thank you in advance!
Pasquale Pavone
(exciting team)
The reference is " Hybrid functionals and one shot GW calculations of HaPs and PbI2 electronic structure" by Cecilia Vona, Dmitrii Nabok, Claudia Draxl.