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hello,

when I did moke calculation. I using the input file

<properties>
<moke
intraband="true"
swidth="0.01"
wmax="0.3"
wgrid="400"
tevout="true"
>
</moke>
</properties>

After a good self-consistency, the program reported a mistake and couldn't output the kerr results.
only the self-consistency result.
why????????
thanks

MOKE using nitrogen and carbon by ke yangke yang, 05 Sep 2018 11:28

Caterina,

Thank you for the comment! I'm sorry for the too late reply (I didn't know that you answered my question and just saw your comment here.)
The problem was in the supercomputer system that I am currently using. I had to use a PBS file to simulate a job with a heavy computational time.

I really appreciate your kind comment though, and have a great day :)

Best,
Hwanhui Yun

Hello,

I've performed groundstate and electronic structure calculations using EXCITING_carbon.
The material that I'm currently studying is perovskite BaSnO3 (BSO) (cubic structure).

However, I've found that there are several problems in results of density of state (DOS) calculation.

First, I performed a groundstate calculation for BSO 1 u.c., and also BSO 2 u.c. (I need to calculate a structure with a bigger (5x4x1) supercell, so I wanted to check whether the bigger supercells (BSO 2 u.c.) generates the same result with that of BSO 1 u.c.).
Then, I calculated total DOS of them. Here, the calculated total DOS of BSO 1 u.c. and BSO 2 u.c. were slightly different…

Is there any parameters in an input file that I should modify when the supercell size increase??

Second, I checked the partial DOS of BSO 1 u.c.
In BaSnO3, three oxygen atoms are symmetrically equivalent.
But, their partial DOSs look very different, which is not correct.

Could I get any advise or suggestion, please?

Thanks a lot.
Hwanhui Yun

Oh, I found the option 'lmirep'!

Dear,

I'd like to ask a short question.
I'm trying to calculate partial density of states (DOS) from my crystal structure.
I'm currently using exciting carbon, which generates only total DOS, not partial DOS.

It seems like the previous versions (Lithium) calculates both total and partial DOS, but the current version seems not.
Is there any way to calculate partial DOS using the Exciting carbon?

Thank you very much for the help!

-Hwanhui

Dear all Exciting@Elastic users,

For 2D-systems, elastic constants C11, C12 and C44 are related as C44=(C11-C12)/2. For the calculation of C11, I have applied strain along lattice vector a and found correct value. However, I am facing problem in understanding the direction for applying strain to determine C12 or C44. Should I apply biaxial strain along lattice vectors a and lattice vector b together (If it is so how should the 2nd order derivative is related to C12 or C44)?. If not then please tell me steps to determine these elastic constants.
Any help will be highly appreciated.

Sincerely Your,
Daminingang

Dear Exciting developers team,

I am trying to run hybrid-calculation for diamond given in exciting tutorial 2018, for some reason (that I can not understand) calculation crash without writing anything in errfile and HYBRIDS.OUT file contain following message

Mixed basis parameters:
- Interstitial:
— maximum |G| of IPW in gmaxvr units (gmb): 1.00000000000000
- MT-Spheres:
— l_max (lmaxmb): 3
— linear dependence tolerance (epsmb): 1.000000000000000E-004

Bare Coulomb parameters:
Maximum |G| in gmaxvr*gmb units: 2.00000000000000
Error tolerance for struct. const.: 1.000000000000000E-015
Tolerance to choose basis functions from bare Coulomb matrix eigenvectors:
0.100000000000000

same input file worked during hands-on tutorial, so is there something wrong with my own complied executable?

Help in this regard will be highly appreciated.
sufyan

Dear Alena,

a short answer to both of your questions - yes.
The procedure for calculating the work function should be the same for all periodic codes.
We actually have a tutorial that shows how one can calculate this quantity with exciting:
http://exciting-code.org/carbon-dipole-correction

Please contact us if you have any further question and help with exciting!
Sincerely,
Dmitrii
(the exciting team)

Dear Mercucio,

The distinction between longitudinal and transversal phonon polarization modes is only possible along special high-symmetry directions. For a general wawevector q with low symmetry (with respect to the symmetry operations of the crystal) the 3 phonon polaritations are still orthogonal between them, however, they have no special relationship with the direction of q. Therefore, such distinction is in general not possible.

I hope I have answered your question.

Yours sincerely,

Pasquale Pavone
(exciting team)

I have calculated successfully the phonon density of states for my material; however, I would need the phonon density of states of each acoustic polarization. Since the phonon DOS is the convolution of this I suspect that it should be a way to get this, but I do not know how to do it.

Any help is more than welcome :)

Acoustic Phonon denisty of states by Mercucio (guest), 28 Jul 2018 08:51
Thiago (guest) 25 Jul 2018 19:58
in discussion Forum / Support Questions » segmentation fault in GW cycle calculation

Thank you very much for the advices :)

I was suspecting the problem was (also) with the excitingser binary itself. I recompiled with the -O0 flag (instead of the -O3 one) and the segmentation fault is gone.

Thanks :D

by Thiago (guest), 25 Jul 2018 19:58

Hi Thiago,

thanks for providing all details regarding your computational setup.
Based on it, my first guess about why it's crashing would be lack of RAM.
But even if it's not so, I'd give a couple advice how I'd tackled your system.

First of all, I'd start from using the default species files (or better to say, those which are perfectly suitable for the groundstate calculations). xsLO's are indeed important for reaching very accurate values. But one must be extremely careful when using them, since they drastically increase the GW basis size. My suggestion to you is to use the default species configurations and try first to converge your GW results wrt the vacuum size, empty states and k/q-point grid. Only after that you could try to add a few xsLO and see if you get any effect. My experience and some physical reasoning would suggest that for 2d systems xsLO would play much less important role as for bulk crystals.

Another suggestion is to specify some elements explicitly:

<mixbasis
lmaxmb="3"
epsmb="1.d-4"
gmb="0.8"
></mixbasis>
<freqgrid
nomeg="32"
freqmax="1.0"
></freqgrid>
<barecoul
pwm="2.0"
basis="pw"
barcevtol="0.2"
cutofftype="2d"
>
</barecoul>
<selfenergy
actype="pade"
></selfenergy>

1) gmb="0.8" -> to decrease the number of PW-functions since you have a big unitcell
2) nomeg="32" and "pade"-> gives you better accuracy/stability in determine QP energies
3) pwm="2.0" -> to save some memory when calculating the Coulomb potential, although the accurate value should be 4.0 (you can test whether it's important for your system)

Hopefully it helps!
With best regards,
Dmitrii

Hi, I'm facing an error while trying to run G0W0 calculations. The program stops running in the GW cycle, showing the following error within nohup.out.

(task_gw): q-point cycle, iq = 1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
excitingser 0000000000D0025D Unknown Unknown Unknown
libpthread-2.17.s 00007F670E20D370 Unknown Unknown Unknown
excitingser 0000000000A35EEB Unknown Unknown Unknown
excitingser 000000000092D2EB Unknown Unknown Unknown
excitingser 00000000007925AC Unknown Unknown Unknown
excitingser 000000000084C911 Unknown Unknown Unknown
excitingser 00000000007E9286 Unknown Unknown Unknown
excitingser 0000000000820865 Unknown Unknown Unknown
excitingser 0000000000A68CC8 Unknown Unknown Unknown
excitingser 0000000000405B9E Unknown Unknown Unknown
libc-2.17.so 00007F670DE5EB35 __libc_start_main Unknown Unknown
excitingser 0000000000405AAB Unknown Unknown Unknown

This is the input.xml file:

<input>
<title>MoSe2</title>

<structure speciespath="./" cartesian="true">
<crystal>
<basevect> 0.000000000 6.270000000 0.000000000</basevect>
<basevect> 5.429979280 3.135000000 0.000000000</basevect>
<basevect> 0.000000000 0.000000000 20</basevect>
</crystal>
<species speciesfile="Mo-xsLO.xml" rmt="2.3000">
<atom coord="0.0000000000 0.0000000000 0.0000000000"/>
</species>
<species speciesfile="Se-xsLO.xml" rmt="2.3000">
<atom coord="3.6199861900 0.0000000000 3.1500000000"/>
<atom coord="3.6199861900 0.0000000000 -3.1500000000"/>
</species>
</structure>

<groundstate
do="fromscratch"
xctype="GGA_PBE"
ngridk="9 9 1"
gmaxvr="18"
rgkmax="8"
nempty="150"
outputlevel="high">
</groundstate>

<gw
taskname="g0w0"
ngridq="3 3 1"
nempty="150"
ibgw="1"
nbgw="34"
>
<barecoul
pwm="4.0"
basis="pw"
barcevtol="0.2"
cutofftype="2d">
</barecoul>
</gw>
</input>

And these are the somewhat modified species files i'm using. The 'Mo':

<?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="2.4000" rinf="25.8500" radialmeshPoints="800"/>
<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="lapw" trialEnergy="0.6000" searchE="false"/>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.6000" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.6000" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.6000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="-2.2000" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-2.2000" searchE="false"/>
<wf matchingOrder="1" trialEnergy="-2.2000" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.6000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="13.9312" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.6000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="23.6583" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.6000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="35.3928" searchE="false"/>
</lo>

<custom l="1" type="lapw" trialEnergy="1.3000" searchE="false"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.3000" searchE="false"/>
<wf matchingOrder="1" trialEnergy="1.3000" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.3000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="-1.3000" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="-1.3000" searchE="false"/>
<wf matchingOrder="1" trialEnergy="-1.3000" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.3000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="7.0586" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.3000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="14.6278" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.3000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="24.2427" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.3000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="35.8078" searchE="false"/>
</lo>

<custom l="2" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="-0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="-0.1500" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="8.1982" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="15.4962" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="24.7077" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="35.7756" searchE="false"/>
</lo>

<custom l="3" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="4.2433" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="8.9655" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="15.5714" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="24.0213" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="34.2926" searchE="false"/>
</lo>

<custom l="4" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="7.5813" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="13.6158" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="21.4272" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="31.0096" searchE="false"/>
</lo>

<custom l="5" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="10.5398" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="17.7289" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="26.6419" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="37.2941" searchE="false"/>
</lo>

<custom l="6" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="13.5244" searchE="false"/>
</lo>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="21.7849" searchE="false"/>
</lo>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="31.7299" searchE="false"/>
</lo>

<custom l="7" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="16.6341" searchE="false"/>
</lo>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="25.9256" searchE="false"/>
</lo>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="36.8658" searchE="false"/>
</lo>

<custom l="8" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="8">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="8">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="19.9064" searchE="false"/>
</lo>
<lo l="8">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="30.2083" searchE="false"/>
</lo>
</basis>

<!— This file was automatically generated —>

</sp>
</spdb>

And this is the other one, the 'Se':

<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http_://_www_._w3_._org/2001/XMLSchema-instance">
<sp chemicalSymbol="Se" name="selenium" z="-34.0000" mass="143935.2748">
<muffinTin rmin="0.100000E-04" radius="2.1000" rinf="21.1311" radialmeshPoints="700"/>
<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="false"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="false"/>
<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="2.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.1500" searchE="false"/>

<custom l="0" type="lapw" trialEnergy="-0.2000" searchE="false"/>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2000" searchE="false"/>
<wf matchingOrder="1" trialEnergy="-0.2000" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="-0.6400" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.6400" searchE="false"/>
<wf matchingOrder="1" trialEnergy="-0.6400" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="12.8603" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="23.8902" searchE="false"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2000" searchE="false"/>
<wf matchingOrder="0" trialEnergy="37.5444" searchE="false"/>
</lo>

<custom l="1" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="13.4801" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="24.2673" searchE="false"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="37.5844" searchE="false"/>
</lo>

<custom l="2" type="lapw" trialEnergy="0.7100" searchE="false"/>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.7100" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.7100" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.7100" searchE="false"/>
<wf matchingOrder="0" trialEnergy="-1.8000" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="-1.8000" searchE="false"/>
<wf matchingOrder="1" trialEnergy="-1.8000" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.7100" searchE="false"/>
<wf matchingOrder="0" trialEnergy="6.5087" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.7100" searchE="false"/>
<wf matchingOrder="0" trialEnergy="14.1080" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.7100" searchE="false"/>
<wf matchingOrder="0" trialEnergy="24.1853" searchE="false"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.7100" searchE="false"/>
<wf matchingOrder="0" trialEnergy="36.6692" searchE="false"/>
</lo>

<custom l="3" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="6.8969" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="13.5249" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="22.5205" searchE="false"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="33.9051" searchE="false"/>
</lo>

<custom l="4" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="10.7194" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="19.0027" searchE="false"/>
</lo>
<lo l="4">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="29.5144" searchE="false"/>
</lo>

<custom l="5" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="14.3784" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="24.1054" searchE="false"/>
</lo>
<lo l="5">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="36.0199" searchE="false"/>
</lo>

<custom l="6" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="18.1621" searchE="false"/>
</lo>
<lo l="6">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="29.2394" searchE="false"/>
</lo>

<custom l="7" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="22.1494" searchE="false"/>
</lo>
<lo l="7">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="34.5351" searchE="false"/>
</lo>

<custom l="8" type="lapw" trialEnergy="0.1500" searchE="false"/>
<lo l="8">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
</lo>
<lo l="8">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
<wf matchingOrder="0" trialEnergy="26.3708" searchE="false"/>
</lo>
</basis>

<!— This file was automatically generated —>

</sp>
</spdb>

In both species files remove the '_' (underscores) on the 2nd line (in "http_://_www_._w3_._org/2001/XMLSchema-instance") before using it. It's the only way i found to send the files successfully, since i'm a guest user and can't send links.

Any lead would be very helpful, thanks in advance!

segmentation fault in GW cycle calculation by Thiago (guest), 25 Jul 2018 01:45

Dear exciting team,

Could you help me with one question? Are the eigenvalues in Exciting given with respect to the average electrostatic potential of the unit cell (as in VASP for example)? For instance if you want to calculate the work function, do you need to build a slab with vacuum and find the average electrostatic potential in vacuum? Thank you for the help! Sorry if that's not a question for support, not sure where to write to…

Eigenvalues are given referenced to? by Alena Vishina (guest), 09 Jul 2018 16:29

I am trying to plot PBE0 KS states using plot3d, but when I use a k point grid that is not 111 or 211, I get this error. This doesn't happen for LDA functionals.

Error(getevecfv): differing vectors for k-point by Luning Zhao (guest), 05 Jul 2018 00:07

Hello,

I was trying to test HF calculations for bulk system. I used the simple example in the tutorial (the carbon one). I think in exciting, HF calculations need a initial DFT calculation, so I calculated PBE first and then replace the PBE tag by HF tag. But the calculated eigenvalues seem to be wrong because the degeneracy is broken. And also it generates a "WARNINGS.OUT", where the charge is wrong. Is there any special settings for HF calculations to prevent such situation? Thanks!

HF calculations by mcjinyemcjinye, 04 Jul 2018 18:08

Dear Hwanhui,

it is difficult to help you understanding why your job is killed with the little information you provide us. How large is your system in terms of atoms and unit-cell size? What parameters are you using in your input file? Can you post your input file?

To have some general indications about how to run XAS calculations with exciting, you may have a look at the corresponding tutorial: http://exciting-code.org/carbon-x-ray-absorption-spectra-using-bse.

Best regards,
Caterina Cocchi
(exciting team)

Dmitrii (guest) 27 Jun 2018 11:10
in discussion Forum / Support Questions » Second harmonic generation

Hi,

You can simulate the temperature-dependent SHG as far as you know the lattice structure for those temperatures (which is probably available from experiment).

Best,
Dmitrii
(the exciting developer team)

by Dmitrii (guest), 27 Jun 2018 11:10
Second harmonic generation
pengfei (guest) 27 Jun 2018 10:54
in discussion Forum / Support Questions » Second harmonic generation

Can Exciting be used to calculate Second harmonic generation at different temperatures´╝č

Second harmonic generation by pengfei (guest), 27 Jun 2018 10:54

Can you please suggest a way to resolve the elastic constants of rhombohedral, monoclinic and triclinic elastic constants using exciting-elastic code? I was looking at the third order elastic constants of few of these systems. Please suggest

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