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Dear Mohamed,

you should count 24 symmetry operations per cell and multiply this number by the number of unit-cells in your supercell, e.g., for a 6$\times$6 supercell the maximum number of symmetry operations should be larger than 24$\times$6$\times$6 = 864. After setting maxsymcrys inside the file exciting/src/mod_symmetry.F90, you should recompile the code.

Best,

Pasquale Pavone (exciting team)

by PasqualePavonePasqualePavone, 14 Jan 2019 18:36
Mohamed (guest) 14 Jan 2019 16:42
in discussion Forum / Support Questions » error in super cell of graphene

Dear Pasquala
Please there are any reference to setting this parameter value ? or what is the suitable value?
After change the parameter value i will recompile the code or no?
thanks in advanced

by Mohamed (guest), 14 Jan 2019 16:42

Dear Mohamed,

you should change (increase) the value of the parameter maxsymcrys inside the file exciting/src/mod_symmetry.F90 . The default value is given in the next line:

...
      Integer, Parameter :: maxsymcrys = 192
...

Your sincerely,

Pasquale Pavone (exciting team)

Mohamed (guest) 14 Jan 2019 13:36
in discussion Forum / Support Questions » error in super cell of graphene

I am used newest isotope release "nitrogen-13" and an input file for graphene super cell is

<input>

<title>Graphene</title>

<structure speciespath="/home/cairo015u1/data/exciting.nitrogen-13/exciting/species">

<crystal scale="4.65">
<basevect> 3.0 5.196152424 0.0 </basevect>
<basevect> -3.0 5.196152424 0.0 </basevect>
<basevect> 0.0 0.0000000000 6.0 </basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.3">
<atom coord=" 0.833333333333333 0.000000000 0.000000000 "/>
<atom coord=" 0.888888999999999 0.055555666661111 0.000000000 "/>
<atom coord=" 0.666666666666666 0.000000000 0.000000000 "/>
<atom coord=" 0.722222333333333 0.055555666661111 0.000000000 "/>
<atom coord=" 0.833333333333333 0.16666666665 0.000000000 "/>
<atom coord=" 0.888888999999999 0.222222333311111 0.000000000 "/>
<atom coord=" 0.500 0.000000000 0.000000000 "/>
<atom coord=" 0.555555666666666 0.055555666661111 0.000000000 "/>
<atom coord=" 0.666666666666666 0.16666666665 0.000000000 "/>
<atom coord=" 0.722222333333333 0.222222333311111 0.000000000 "/>
<atom coord=" 0.833333333333333 0.3333333333 0.000000000 "/>
<atom coord=" 0.888888999999999 0.388888999961111 0.000000000 "/>
<atom coord=" 0.888888999999999 0.555555666611111 0.000000000 "/>
<atom coord=" 0.833333333333333 0.49999999995 0.000000000 "/>
<atom coord=" 0.722222333333333 0.388888999961111 0.000000000 "/>
<atom coord=" 0.666666666666666 0.3333333333 0.000000000 "/>
<atom coord=" 0.555555666666666 0.222222333311111 0.000000000 "/>
<atom coord=" 0.500000000 0.16666666665 0.000000000 "/>
<atom coord=" 0.388889 0.055555666661111 0.000000000 "/>
<atom coord=" 0.333333333333333 0.000000000 0.000000000 "/>
<atom coord=" 0.166666666666667 0.000000000 0.000000000 "/>
<atom coord=" 0.222222333333333 0.055555666661111 0.000000000 "/>
<atom coord=" 0.333333333333333 0.16666666665 0.000000000 "/>
<atom coord=" 0.388889 0.222222333311111 0.000000000 "/>
<atom coord=" 0.5 0.3333333333 0.000000000 "/>
<atom coord=" 0.555555666666666 0.388888999961111 0.000000000 "/>
<atom coord=" 0.666666666666666 0.49999999995 0.000000000 "/>
<atom coord=" 0.722222333333333 0.555555666611111 0.000000000 "/>
<atom coord=" 0.833333333333333 0.6666666666 0.000000000 "/>
<atom coord=" 0.888888999999999 0.722222333261111 0.000000000 "/>
<atom coord=" 0.888888999999999 0.888888999911111 0.000000000 "/>
<atom coord=" 0.833333333333333 0.83333333325 0.000000000 "/>
<atom coord=" 0.722222333333333 0.722222333261111 0.000000000 "/>
<atom coord=" 0.666666666666666 0.6666666666 0.000000000 "/>
<atom coord=" 0.555555666666666 0.555555666611111 0.000000000 "/>
<atom coord=" 0.5 0.49999999995 0.000000000 "/>
<atom coord=" 0.388889 0.388888999961111 0.000000000 "/>
<atom coord=" 0.333333333333333 0.3333333333 0.000000000 "/>
<atom coord=" 0.222222333333333 0.222222333311111 0.000000000 "/>
<atom coord=" 0.166666666666667 0.16666666665 0.000000000 "/>
<atom coord=" 0.000000000 0.000000000 0.000000000 "/>
<atom coord=" 0.055555666666667 0.055555666661111 0.000000000 "/>
<atom coord=" 0.000000000 0.16666666665 0.000000000 "/>
<atom coord=" 0.055555666666667 0.222222333311111 0.000000000 "/>
<atom coord=" 0.166666666666667 0.3333333333 0.000000000 "/>
<atom coord=" 0.222222333333333 0.388888999961111 0.000000000 "/>
<atom coord=" 0.333333333333333 0.49999999995 0.000000000 "/>
<atom coord=" 0.388889 0.555555666611111 0.000000000 "/>
<atom coord=" 0.5 0.6666666666 0.000000000 "/>
<atom coord=" 0.555555666666666 0.722222333261111 0.000000000 "/>
<atom coord=" 0.666666666666666 0.83333333325 0.000000000 "/>
<atom coord=" 0.722222333333333 0.888888999911111 0.000000000 "/>
<atom coord=" 0.555555666666666 0.888888999911111 0.000000000 "/>
<atom coord=" 0.5 0.83333333325 0.000000000 "/>
<atom coord=" 0.388889 0.722222333261111 0.000000000 "/>
<atom coord=" 0.333333333333333 0.6666666666 0.000000000 "/>
<atom coord=" 0.222222333333333 0.555555666611111 0.000000000 "/>
<atom coord=" 0.166666666666667 0.49999999995 0.000000000 "/>
<atom coord=" 0.055555666666667 0.388888999961111 0.000000000 "/>
<atom coord=" 0.000000000 0.3333333333 0.000000000 "/>
<atom coord=" 0.000000000 0.49999999995 0.000000000 "/>
<atom coord=" 0.055555666666667 0.555555666611111 0.000000000 "/>
<atom coord=" 0.166666666666667 0.6666666666 0.000000000 "/>
<atom coord=" 0.222222333333333 0.722222333261111 0.000000000 "/>
<atom coord=" 0.333333333333333 0.83333333325 0.000000000 "/>
<atom coord=" 0.388889 0.888888999911111 0.000000000 "/>
<atom coord=" 0.222222333333333 0.888888999911111 0.000000000 "/>
<atom coord=" 0.166666666666667 0.83333333325 0.000000000 "/>
<atom coord=" 0.055555666666667 0.722222333261111 0.000000000 "/>
<atom coord=" 0.000000000 0.6666666666 0.000000000 "/>
<atom coord=" 0.000000000 0.83333333325 0.000000000 "/>
<atom coord=" 0.055555666666667 0.888888999911111 0.000000000 "/>
</species>

</structure>

<groundstate
do="fromscratch"
xctype="LDA_PW" also i am used "GGA_PBE"
ngridk="1 1 1"
outputlevel="normal"
rgkmax="3"
swidth="0.01">
</groundstate>
</input>

Thanks in advanced
Mohamed

by Mohamed (guest), 14 Jan 2019 13:36

Dear Caterina,
I'm created an input file to calculate gs for graphene cell (8 atoms) I have no problem. But when i modify input file for graphene super cell (72 atoms) , I am getting this error

Error (findsymcrys): too many symmetries
Adjust maxsymcrys in modmain and recompile code.

I am found three modomain files

1.exciting/src/modmain.f90
2.exciting/src/eos/modmain.f90
3.exciting/src/spacegroup/modmain.f90

Which of these should be edited? and how? according to my error
I am looking forward to listen from you
best regards
Mohamed

error in super cell of graphene by Mohamed (guest), 14 Jan 2019 13:14
Robin (guest) 09 Jan 2019 15:55
in discussion Forum / Controversy » error in compling exciting.lithium

I also have the same problem:
cp ../../src/Lbfgsb.3.0/liblbfgs.a ./
xsltproc ../../xml/schematofortran.xsl ../../xml/excitinginput.xsd > ../../src/src_inputparser/inputmodules.f90
/bin/sh: 1: xsltproc: not found
../Make.common:152: die Regel für Ziel „../../src/src_inputparser/inputmodules.f90“ scheiterte
make[2]: * [../../src/src_inputparser/inputmodules.f90] Fehler 127
make[2]: Verzeichnis „/home/robin/Dokumente/exciting/build/serial“ wird verlassen
Makefile:3: die Regel für Ziel „all“ scheiterte
make[1]: *
[all] Fehler 2
make[1]: Verzeichnis „/home/robin/Dokumente/exciting/build/serial“ wird verlassen
Makefile:23: die Regel für Ziel „serial“ scheiterte
make: *** [serial] Fehler 2

by Robin (guest), 09 Jan 2019 15:55

Could you tell me how to install exciting with mpiifort? I have excitingmpi in the bin file folder. But when I submit jobs. It always has library missing errors.

Hi,
I am a new user. In the compilation process, we chose 9 and no. Why we do not want to include k-point parallelization? Could someone explain to me? Thank you very much!

g0w0error
Roozbeh MRoozbeh M 23 Dec 2018 07:38
in discussion Forum / Controversy » g0w0error

Hi Dear All
I am trying to run exciying code for ag chsin on graphene, in the calculation of g0wo i immediately getting this warning :
Waining.out :
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top -0.9500000000E-01
Warning(linengy):
Linearisation energy not found
for species 2 and atom 1
APW angular momentum 1
order 1
and s.c. loop 1
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top -0.9500000000E-01
Warning(linengy):
Linearisation energy not found
for species 2 and atom 1
APW angular momentum 1
order 1
and s.c. loop 0

I don't know what is wrong.What is a suggestion to solve this problem؟
input.xml:.
<crystal scale="4.639055">
<basevect> 1.000000 0.000000 0.000000 </basevect>
<basevect> 0.000000 5.196152 0.000000</basevect>
<basevect> 0.000000 0.000000 6.000000 </basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.20">
<atom coord="0.0000000 0.0000000 0.0000000"/>
<atom coord="0.5000000 0.0555556 0.0000000"/>
<atom coord="0.5000000 0.1666667 0.0000000"/>
<atom coord="0.0000000 0.2222222 0.0000000"/>
<atom coord="0.0000000 0.3333333 0.0000000"/>
<atom coord="0.5000000 0.3888889 0.0000000"/>
<atom coord="0.5000000 0.5000000 0.0000000"/>
<atom coord="0.0000000 0.5555556 0.0000000"/>
<atom coord="0.0000000 0.6666667 0.0000000"/>
<atom coord="0.5000000 0.7222222 0.0000000"/>
<atom coord="0.5000000 0.8333333 0.0000000"/>
<atom coord="0.0000000 0.8888889 0.0000000"/>
</species>
<species speciesfile="Ag.xml" rmt="1.20">
<atom coord="0.0000000 0.4444444 0.2500000"/>
</species>

</structure>

<groundstate
do="skip"
xctype="LDA_PZ"
ngridk="15 3 1"
rgkmax="4"
swidth="0.01">
</groundstate>
<gw
taskname="g0w0"
ngridq="15 3 1"
nempty="35"
ibgw="1"
nbgw="35"

<mixbasis
lmaxmb="3"
epsmb="1.d-4"
gmb="1.0"

<freqgrid
nomeg="32"

</gw>

</input>

thank in advance
Roozbeh

g0w0error by Roozbeh MRoozbeh M, 23 Dec 2018 07:38
g0w0 error
Roozbeh M (guest) 23 Dec 2018 04:07
in discussion Forum / Support Questions » g0w0 error

Hi Dear All
I am trying to run exciying code for ag chsin on graphene, in the calculation of g0wo i immediately getting this warning :
Waining.out :
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top -0.9500000000E-01
Warning(linengy):
Linearisation energy not found
for species 2 and atom 1
APW angular momentum 1
order 1
and s.c. loop 1
Warning(findband):
No energy limits found for l= 1
E-bottom -1000.000000 E-top -0.9500000000E-01
Warning(linengy):
Linearisation energy not found
for species 2 and atom 1
APW angular momentum 1
order 1
and s.c. loop 0

I don't know what is wrong.What is a suggestion to solve this problem؟
input.xml:.
<crystal scale="4.639055">
<basevect> 1.000000 0.000000 0.000000 </basevect>
<basevect> 0.000000 5.196152 0.000000</basevect>
<basevect> 0.000000 0.000000 6.000000 </basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.20">
<atom coord="0.0000000 0.0000000 0.0000000"/>
<atom coord="0.5000000 0.0555556 0.0000000"/>
<atom coord="0.5000000 0.1666667 0.0000000"/>
<atom coord="0.0000000 0.2222222 0.0000000"/>
<atom coord="0.0000000 0.3333333 0.0000000"/>
<atom coord="0.5000000 0.3888889 0.0000000"/>
<atom coord="0.5000000 0.5000000 0.0000000"/>
<atom coord="0.0000000 0.5555556 0.0000000"/>
<atom coord="0.0000000 0.6666667 0.0000000"/>
<atom coord="0.5000000 0.7222222 0.0000000"/>
<atom coord="0.5000000 0.8333333 0.0000000"/>
<atom coord="0.0000000 0.8888889 0.0000000"/>
</species>
<species speciesfile="Ag.xml" rmt="1.20">
<atom coord="0.0000000 0.4444444 0.2500000"/>
</species>

</structure>

<groundstate
do="skip"
xctype="LDA_PZ"
ngridk="15 3 1"
rgkmax="4"
swidth="0.01">
</groundstate>
<gw
taskname="g0w0"
ngridq="15 3 1"
nempty="35"
ibgw="1"
nbgw="35"
>
<mixbasis
lmaxmb="3"
epsmb="1.d-4"
gmb="1.0"
></mixbasis>
<freqgrid
nomeg="32"
></freqgrid>
</gw>

</input>

thank in advance
Roozbeh

g0w0 error by Roozbeh M (guest), 23 Dec 2018 04:07
Band gw error
Roozbeh m (guest) 17 Dec 2018 18:57
in discussion Forum / Support Questions » Band gw error

Hi all dears
I am trying to run gw band in exciting code but when I run band for gw after the run without any error dont give me BANDQP. out
How can fix it?

Thank you
Roozbeh M

Band gw error by Roozbeh m (guest), 17 Dec 2018 18:57
Sergej (guest) 13 Dec 2018 14:39
in discussion Forum / Support Questions » Amorphous carbon core energies and XAS spectra

Thanks for the tips. I have tried linear mixing, which seem to be able to achieve convergence.
However, I will also try out LDA.

The core leakage for this rmt is about 0.2. What is considered to be a small core leakage, 1E-3?
As I understand it, the small rmt leads to a larger part of core orbitals outside the muffin-tin. These core
orbitals are hard to model with plane waves. Thus, my convergence might be not achievable. So either
I have to increase the number of plane waves or the muffin tin size. Is this correct? Beside of this, a
too small rmt can not change the physical properties?

Best regards,
Sergej

by Sergej (guest), 13 Dec 2018 14:39

Dear Sergej,

the value of the muffin tin radius reported in your input is very small. Likely it will lead to a huge core leakage. Also, have you tried using LDA? Maybe it helps the convergence.

Best regards,
Caterina Cocchi
(exciting team)

by Caterina CocchiCaterina Cocchi, 13 Dec 2018 13:10
Sergej (guest) 12 Dec 2018 09:24
in discussion Forum / Support Questions » Amorphous carbon core energies and XAS spectra

Thanks again!

I have another question regarding my ground state calculations. I mentioned that I want to calculate the XAS spectrum of amorphous carbon.
This works fine. However, I also want to analyze the XAS spectrum of liquid carbon. In that case the ground state calculations do not converge
because the total energies change drastically in each scf iteration. Below I attached the input file for one tested ground state calculation. The total energies of the first few scf
iterations are in that case:
1 Total energy : -2449.26988946
2 Total energy : -2480.81222527
3 Total energy : -2463.97001687
4 Total energy : -2480.81222527
5 Total energy : -2484.90844886
6 Total energy : -2692.18267037
7 Total energy : -2448.32829618
8 Total energy : -2853.54608865
9 Total energy : -2949.75717679
10 Total energy : -2471.14943428

I tried different rgkmax, lmaxvr, lmaxapw, lmaxmat, rmt (in the species) and also another mixer. Often the total energies
reach values with more than -6000. How I can achieve convergence for a heavily distorted system?

With kind regards
Sergej

<input>
<title>amorphous Carbon</title>
<structure speciespath="/home/sk36jene/bin/exciting/species">
<crystal>
<basevect>16.27016 0.0 0.0</basevect>
<basevect>0.0 16.27016 0.0</basevect>
<basevect>0.0 0.0 16.27016</basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.0">
<atom coord= " -0.212729297 -0.034623755 -0.033044885" />
<atom coord= " -0.061186951 -0.164042733 0.406325455" />
<atom coord= " 0.418885199 0.030076149 0.556375643" />
<atom coord= " 0.224821246 0.241693319 0.624849425" />
<atom coord= " -0.380858458 0.380406379 0.295128664" />
<atom coord= " 0.014274022 0.245885309 0.236522078" />
<atom coord= " -0.119210910 0.267512615 0.411268669" />
<atom coord= " -0.199254901 -0.079056475 0.697599400" />
<atom coord= " -0.260808348 0.448991620 0.048192060" />
<atom coord= " -0.088557989 0.486804783 0.088409663" />
<atom coord= " -0.081827346 0.172169778 0.613820358" />
<atom coord= " -0.553834826 0.462712190 0.837555547" />
<atom coord= " -0.277656939 0.156405354 0.471503003" />
<atom coord= " -0.281748420 0.633664034 0.234398884" />
<atom coord= " 0.136198545 0.962326401 0.580709921" />
<atom coord= " 0.140030099 0.749907768 0.996408544" />
<atom coord= " 0.235306998 0.075683619 -0.207384762" />
<atom coord= " 0.089867047 -0.431839389 0.059316687" />
<atom coord= " 0.449994457 0.270020327 0.498262513" />
<atom coord= " 0.155628482 0.324864867 0.919783206" />
<atom coord= " 0.480849075 0.532259193 0.145648763" />
<atom coord= " 0.444357409 0.383221120 0.202043257" />
<atom coord= " 0.255630820 0.177464981 0.403678518" />
<atom coord= " 0.064599990 0.163856227 0.919719660" />
<atom coord= " -0.076602951 0.504841238 0.371747718" />
<atom coord= " 0.255156831 0.457971269 0.416181202" />
<atom coord= " 0.330999639 -0.188499680 0.329413634" />
<atom coord= " 0.506031026 0.797690789 0.682937367" />
<atom coord= " 0.551931260 0.883229707 -0.107277539" />
<atom coord= " 0.119894632 0.786217334 0.147112764" />
<atom coord= " 0.411734450 0.769172057 0.498264833" />
<atom coord= " -0.084674113 0.719373681 0.764684171" />
<atom coord= " 0.127072754 0.435853679 -0.376119899" />
<atom coord= " 0.198892825 -0.001787923 0.015087173" />
<atom coord= " 0.840968072 -0.471030520 0.840077146" />
<atom coord= " 0.522967390 0.497841982 0.442151719" />
<atom coord= " 0.442605653 0.328751678 -0.080481301" />
<atom coord= " 0.307120171 0.108710284 0.163757234" />
<atom coord= " 0.537509951 0.030953464 0.425599697" />
<atom coord= " 0.745110476 0.144135955 0.144854753" />
<atom coord= " 0.569253381 0.635631805 -0.683761082" />
<atom coord= " 0.282176701 0.520484177 0.764309651" />
<atom coord= " 1.335087032 0.894834805 0.979165154" />
<atom coord= " 0.483639680 0.779810876 0.103288663" />
<atom coord= " 0.601488770 0.683658482 -0.472570280" />
<atom coord= " 0.730318024 0.975202006 0.506556791" />
<atom coord= " 0.887874727 0.639912150 0.497109231" />
<atom coord= " 1.071199598 0.876574495 0.845510158" />
<atom coord= " 0.538923116 -0.042381032 0.143440426" />
<atom coord= " 0.967392839 -0.111246585 0.180761937" />
<atom coord= " 0.946776676 -0.031458848 0.668611203" />
<atom coord= " 0.628300349 0.256346949 0.645945333" />
<atom coord= " 0.651641812 0.339301814 -0.126032888" />
<atom coord= " 0.902229941 0.238042381 0.049200368" />
<atom coord= " 0.620706772 0.069859894 0.693466853" />
<atom coord= " 0.562219512 0.096870646 0.894731836" />
<atom coord= " 0.781248177 0.796862047 0.076466052" />
<atom coord= " 0.819427194 0.207566421 0.873760044" />
<atom coord= " 0.811820948 0.393499689 0.610085103" />
<atom coord= " 1.142136384 0.313108157 1.134305906" />
<atom coord= " 0.366724850 0.968634522 0.134535852" />
<atom coord= " 0.651974173 0.951920012 0.249316530" />
<atom coord= " 1.024564385 1.085989587 0.426031482" />
<atom coord= " 0.746993703 0.772057996 0.742514358" />
</species>
</structure>

<groundstate
rgkmax="6"
lmaxvr="12"
lmaxapw="12"
lmaxmat="12"
mixer="pulay"
outputlevel="low"
gmaxvr="20"
ngridk="1 1 1"
nempty="400"
xctype="GGA_PBE"
stype="Fermi Dirac"
swidth="0.001">
</groundstate>

</input>

by Sergej (guest), 12 Dec 2018 09:24

Dear Sergej,

the answer to both your questions is yes.

Best regards,
Caterina Cocchi
(exciting team)

by Caterina CocchiCaterina Cocchi, 10 Dec 2018 10:37
Sergej (guest) 10 Dec 2018 08:53
in discussion Forum / Support Questions » Amorphous carbon core energies and XAS spectra

Thank you very much.

I have two further questions.
1. Which parameter changes the electronic temperature with which the electronic states are occupied? Is it swidth and stype "Fermi-Dirac"?
2. As I understand RPA is inferior to singlet and triplet calculations of the dielectric function because effects are missing. Is this correct?

Best Regards,
Sergej

by Sergej (guest), 10 Dec 2018 08:53

Dear Sergej,

DFT is not able to reproduce core energies accurately. Large discrepancies with experimental values, typically of the order of 10%, cannot be avoided, even with extremely high computational parameters. For this reason, we usually align the computed X-ray absorption spectra with available experimental references.

You can find the XAS of graphene calculated by us in this paper: https://arxiv.org/pdf/1709.02288.pdf.
I hope this helps.

Best regards,
Caterina Cocchi
(exciting team)

Dear all,

I want to calculate the XAS K-edge spectra of amorphous carbon. So I looked first at the core energies of the 1s state. There I noticed
that the core energy is about -9.6 Ha, which is about 1 Ha smaller than the experimentally reported one. So I tested this also on graphite for which I have found
the input.xml (see below) file in the tutorials. For that system I also obtain the 1 s core level, which is considerably smaller than the
experimentally reported one. I tried several different parameters, i.e., rgkmax, gmaxvr, CoreRelativity, frozencore, ngrid, xctype and so on.
Although I could see small changes of the core levels, no parameter seemed to really change the core level energy. Did I miss some important
parameter? Any suggestions?

Since the amorphous carbon calculations are considerably slower I want to first solve the core level problem before doing the XAS spectrum.
However, I would also be grateful if someone could provide me with the XAS spectrum calculations for graphite or graphene, since the used parameters
therein should, to some extend, be comparable to the ones I will need for amorphous carbon.

Thank you in advance!
Sergej

<input>

<title>Graphite</title>

<structure
speciespath="/home/sergej/exciting/species"
autormt="true">
<crystal scale="1.88973" stretch="2.46 2.46 6.60">
<basevect>0.5 0.8660254038 0.0</basevect>
<basevect>1.0 0.0000000000 0.0</basevect>
<basevect>0.0 0.0000000000 1.0</basevect>
</crystal>
<species speciesfile="C.xml">
<atom coord="0.00000000 0.00000000 0.0"></atom>
<atom coord="0.00000000 0.00000000 0.5"></atom>
<atom coord="0.66666667 0.66666667 0.0"></atom>
<atom coord="0.33333333 0.33333333 0.5"></atom>
</species>
</structure>

<groundstate
rgkmax="6.0"
ngridk="2 2 2"
gmaxvr="14"
xctype="LDA_PW"
nempty="1000"
vdWcorrection="DFTD2">
</groundstate>

</input>

Amorphous carbon core energies and XAS spectra by Sergej (guest), 06 Dec 2018 16:18

Dear Caterina
I am used the previous mentioned input file and faced the following warning in the WARNING.OUT file.

Warning(gndstate): Reached self-consistent loops maximum

I am tried to calculate Dos by using the following instructions ( mentioned on exciting website)
* modify the value of the attribute do to "skip"
*add the element properties after the groundstate element;
*insert the subelement dos into the element properties;
*add the attribute nsmdos = "3" to the element dos.
dos.xml file created but appears as follow
<?xml version="1.0" encoding="UTF-8"?>
<dos>
<title>Graphene</title>
<axis label="Energy" unit="Hartree"/>
<axis label="DOS" unit="states/Hartree/unit cell"/>
<totaldos>

I am refer to the following papers
Q. Fu, D. Nabok, and C. Draxl, Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory, J. Phys. Chem. C 120, 11671 (2016.
W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Akli Belkhir, and C. Draxl Enhanced Light–Matter Interaction in Graphene/h-BN van der Waals Heterostructures, J. Phys. Chem. Lett 8, 1464 (2017)

I am very grateful for all
thanks in advanced
Mohamed Ahmed

Re: graphene unit cell by AbdelateAbdelate, 05 Dec 2018 19:57
Caterina CocchiCaterina Cocchi 05 Dec 2018 13:56
in discussion Forum / Support Questions » graphene unit cell

Dear Mohamed,

at a first glance your input file looks fine so it is hard for us to spot the source of your problem based on the information you provided. If the code gave you specific error messages, please, share them with us. If you refer to published papers, please include the reference.

Best regards,
Caterina Cocchi
(exciting team)

by Caterina CocchiCaterina Cocchi, 05 Dec 2018 13:56
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