Greetings,
When I run scf with 29 atoms, problems ocuur:
Blockquote
Warning(findband):
No energy limits found for l= 0
E-bottom -1000.000000 E-top -3.929300000
Warning(linengy):
Linearisation energy not found
for species 2 and atom 1
local-orbital 4
order 3
and s.c. loop 2
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top -3.031600000
Warning(linengy):
Linearisation energy not found
for species 2 and atom 1
local-orbital 5
order 3
and s.c. loop 2
Blockquote
How I supposed to solve this problem? Modify the species files?
Please help!
Dear Cooman-long,
in order to understand the origin of your problem we need the input.xml file you are usung. Could you post it here?
Pasquale Pavone
(exciting team)
My input.xml file is list below,
<?xml version="1.0" encoding="utf-8"?>
<input>
<title>MoSiN_with_C</title>
<structure speciespath="$EXCITINGROOT/species/">
<crystal scale="1.8897268777743552">
<basevect>4.9905440880861685 -2.859e-13 -0.0</basevect>
<basevect>-2.495272043993526 4.321937958989013 -0.0</basevect>
<basevect>-0.0 -0.0 26.26118813590042</basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.25">
<atom coord="0.1666907751099564 0.8333156717147896 0.7590151515111321"/>
<atom coord="0.1666843282852106 0.333375103395167 0.7590151515111321"/>
<atom coord="0.6666248966048329 0.8333092248900436 0.7590151515111321"/>
<atom coord="0.8333156717147896 0.1666907751099564 0.7590151515111321"/>
<atom coord="0.3333751033951671 0.1666843282852106 0.7590151515111321"/>
<atom coord="0.8333092248900436 0.6666248966048329 0.7590151515111321"/>
<atom coord="0.6666666870000029 0.3333333730000021 0.7590850489437128"/>
<atom coord="0.3333333730000021 0.6666666870000029 0.7590850489437128"/>
</species>
<species speciesfile="Mo.xml">
<atom coord="0.3333500620213953 0.3333500620213953 0.4981760351274052"/>
<atom coord="0.6666499379786048 0.0 0.4981760351274052"/>
<atom coord="0.0 0.6666499379786048 0.4981760351274052"/>
</species>
<species speciesfile="N.xml" rmt="1.35">
<atom coord="0.6666891655503416 0.6666891655503416 0.4502651185455486"/>
<atom coord="0.3333108344496581 -0.0 0.4502651185455486"/>
<atom coord="-0.0 0.3333108344496581 0.4502651185455486"/>
<atom coord="0.6667448617039216 0.6667448617039216 0.5460664937954203"/>
<atom coord="0.3332551382960786 0.0 0.5460664937954203"/>
<atom coord="0.0 0.3332551382960786 0.5460664937954203"/>
<atom coord="-0.0 -0.0 0.3642050943831781"/>
<atom coord="-0.0 -0.0 0.6320337184087881"/>
<atom coord="0.6666666870000029 0.3333333730000021 0.3642140963021162"/>
<atom coord="0.3333333730000021 0.6666666870000029 0.3642140963021162"/>
<atom coord="0.6666666870000029 0.3333333730000021 0.6319274862790517"/>
<atom coord="0.3333333730000021 0.6666666870000029 0.6319274862790517"/>
</species>
<species speciesfile="Si.xml" rmt="1.75">
<atom coord="0.6666735090480587 0.6666735090480587 0.3839110200199613"/>
<atom coord="0.3333264909519414 0.0 0.3839110200199613"/>
<atom coord="0.0 0.3333264909519414 0.3839110200199613"/>
<atom coord="0.6667328736962204 0.6667328736962133 0.6123703932088261"/>
<atom coord="0.33326712630378 0.0 0.6123703932088261"/>
<atom coord="0.0 0.3332671263037871 0.6123703932088261"/>
</species>
</structure>
<groundstate ngridk="8 8 1" outputlevel="normal" xctype="GGA_PBE" epsengy="1.d-7" rgkmax="7" do="fromscratch" vdWcorrection="DFTD2"/>
</input>
You can try out this species file for Mo.xml:
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Mo" name="molybdenum" z="-42.0000" mass="174887.9212">
<muffinTin rmin="0.100000E-04" radius="2.0000" rinf="25.8500" radialmeshPoints="400"/>
<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="false"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="4" l="2" kappa="2" occ="3.00000" core="false"/>
<atomicState n="4" l="2" kappa="3" occ="2.00000" core="false"/>
<atomicState n="5" l="0" kappa="1" occ="1.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.1500" searchE="false"/>
<custom l="0" type="apw+lo" trialEnergy="0.15" searchE="false"/>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.15" searchE="false"/>
<wf matchingOrder="2" trialEnergy="0.15" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.15" searchE="false"/>
<wf matchingOrder="0" trialEnergy="-2.20" searchE="false"/>
</lo>
<custom l="1" type="apw+lo" trialEnergy="-1.27" searchE="false"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="-1.27" searchE="false"/>
<wf matchingOrder="2" trialEnergy="-1.27" searchE="false"/>
</lo>
<custom l="2" type="apw+lo" trialEnergy="0.1500" searchE="false"/>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.15" searchE="false"/>
<wf matchingOrder="2" trialEnergy="0.15" searchE="false"/>
</lo>
</basis>
</sp>
</spdb>
Cheers,
Sven
(exciting team)
Thanks for your suggestion. I tried with this species file, and the warning disappear. However, the speed of scf calculation is too slow compared with VASP when do with ‘input.xml’ file above. Moreover, it seems not convergence in exciting while convergence in VASP using same lattice parameters and xctype.
Could you give me some advice?
Dear Cooman-long
It should be clear that exciting is an all-electron code where all the electrons in the system are explicitly considered. VASP, as well as all the other pseudo-potentials codes, is dealing explicitly with valence electrons only. This fact indeed makes exciting runs longer than the corresponding VASP runs.
Concerning your next issue, it would be the best if you could send us your INFO.OUT file (you can use the upload option…).
Best,
Pasquale Pavone
(exciting team)
Hi Cooman,
How did you build exciting and how are you executing exciting? This will affect its speed.
Cheers,
Alex
I compile with Intel ifort and using ‘exciting_smp’ command to excute it. I change the physical core by
setting ‘export OMP_NUM_THREADS=16’. It took almost an hour to run a scf step.
If you run the MPISMP binary, exciting will distribute the k-points and get an order of magnitude speed-up for this input (assuming you have a large enough machine). Given the system size, I would say you’re also safe to double or triple your threads.
As Pasquale said, could you also provide your INFO.OUT? Maybe there’s some useful information in it.
You can try to adapt the muffin-tin radii ( /input/structure/species/@rmt).
If you don’t plan to move the individual atoms you can increase them until they are touching. Good values for that case would be:
C: 1.361
Mo: 1.7263
N: 1.3867
Si: 1.5394
If you want to relax the structure later, you can choose smaller values which would lead to a more computational expensive calculation. As an example, you could use these values:
C: 1.2929
Mo: 1.64
N: 1.3174
Si: 1.4624
It could also be beneficial to customize the species files.
See Understanding the exciting Species Files - exciting.
Thanks! I’ll try it later.
By the way,
Is that means the bigger mufftin-tin radii I set, the more possibility convergence result I can get?
Not necessarily. You have quite a large core leakage in your calculation. This can be remedied by either increasing the muffin-tin radii or by putting core states into valence in the species files. In the latter case, you can end up with semicore states that require the introduction of additional local orbitals in your species files.
I got it. Appreciate for your patient answer.