[QE-users] Can phonon DOS of an isolated molecule be calculated?
Greeting, QE users!
I meet problems when I want to calculate IR spectrum and free energy of
isolated CO molecule using fqha.x code.
At first I run opt with high precision:
calculation = 'relax'
forc_conv_thr = 3.8e-5
outdir = './CO/'
prefix = 'scf'
pseudo_dir = './'
restart_mode = 'restart'
tefield = .FALSE.
verbosity = 'high'
wf_collect = .TRUE.
/
degauss = 0.002
ecutrho = 300
ecutwfc = 50
ibrav = 0
nat = 2
noncolin = .FALSE.
nspin = 1
ntyp = 2
vdw_corr = 'grimme-d3'
/
conv_thr = 1e-10
electron_maxstep = 100
mixing_beta = 0.1
mixing_mode = 'plain'
scf_must_converge = .TRUE.
startingwfc = 'file'
/
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
K_POINTS {automatic}
1 1 1 0 0 0
CELL_PARAMETERS {angstrom}
20.0 0.0 0.0
0.0 20.0 0.0
0.0 0.0 20.0
ATOMIC_POSITIONS {angstrom}
C 10.5000 10. 10.
O 9.5000 10. 10.
then I run ph.x to get dynamic matrix:
outdir='./CO/'
prefix='scf'
tr2_ph=1.0d-12
ldisp=.TRUE.
nq1=1
nq2=1
nq3=1
epsil=.TRUE.
trans=.TRUE.
asr=.TRUE.
/
I want to get IR spectrum by dynmat.x:
fildyn='./matdyn1'
asr='zero-dim'
/
,and q2r.x, matdyn.x to obtain phonon DOS:
input of q2r.x:
fildyn='./matdyn'
zasr='zero-dim'
flfrc='default.fc'
/
input of matdyn.x:
asr='zero-dim'
flfrc='default.fc'
dos=.TRUE.
nk1=1
nk2=1
nk3=1
amass(1) = 12.0107
amass(2) = 15.9994
/
However,
1. I obtained no IR information in ouptut of dynmat.x, The output file ends
with:"
...Force constants read
...epsilon and Z* read
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =1.057617E+00
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=8.730790E-01
", and I have no idea about it. :(
2. The DOS value, second column of DOS file (obtained from matdyn.x) is full of
0.00E+00, although I've got correct vibration frequencies in the output of
ph.x. After consideration, I doubt whether it is meaningful to obtain "regular"
DOS pattern of isolated molecule, cuz according to my understanding, DOS of
isolated molecule is discrete and may contain several delta functions, rather
than a continuum function of frequencies of bulk material. Is this the reason
why I get full-of-zero phonon DOS? If so, should I smooth DOS manually?
There's also a relevant question: I've calculated another system in which CO is
absorbed. Vibration information of CO is obtained as usual, however, DOS value
of frequencies near CO stretching mode frequency are zero, which is similar
with what I get in my isolated CO case. DO these two problems have the same
reason? Or I made the same mistake when I calculate these two systems?
Answers will be appreciated. :)
Best regards!
Yike Huang, PhD candidate.
Dalian Institute of Chemical Physics.
___
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Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN
On 24/03/2020 23:54, Baer, Bradly wrote: Nicola, The image is in the outputs folder as "gan.phonons.bands.ps" That is the native output from the plotbands.x code as far as I know. It is possible that it has been slow to finish uploading from my computer to the google drive though. Thanks - it's there now, but it wasn't before - there were much fewer files. Anyhow, the LO-TO splitting is exactly the issue. Plenty of literature, but start from that listed. nicola I will take a look at the links you provided and I appreciate you taking the time to write your reply. Thanks, Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University *From:* Nicola Marzari *Sent:* Tuesday, March 24, 2020 5:36 PM *To:* Quantum ESPRESSO users Forum ; Baer, Bradly *Subject:* Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN Dear Bradly, without seeing the image (wasn't there in the google folder) the obvious guess is that phonons in polar materials require a special treatment - maybe have a look at https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Fprb%2Fabstract%2F10.1103%2FPhysRevB.43.7231data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856438833sdata=Gj4zzJGY%2F4QRFV6oBN83EmExNE%2F4LNuH3O7RgByRyFA%3Dreserved=0 or https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Frmp%2Fabstract%2F10.1103%2FRevModPhys.73.515data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856438833sdata=neMQPei1nhq7HnGSESWkLMzfvGC6bJ2XZP3l3U9Qtig%3Dreserved=0 A summary by Paolo Giannozzi on using PHonon is here: https://nam04.safelinks.protection.outlook.com/?url=http:%2F%2Fwww.fisica.uniud.it%2F~giannozz%2FQE-Tutorial%2Fdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=BMa2Mv%2Fr2wT9iCutYqRRcMugfMEBkvJTUAj9LKjXOxw%3Dreserved=0 nicola On 24/03/2020 23:27, Baer, Bradly wrote: Hello everyone, I am attempting to generate the phonon dispersion plot for ZincBlende GaN. The highest frequency optical band of the dispersion is producing the wrong result at the gamma point. The rest of the dispersion looks correct for the most part. Below is a link to a google drive folder with a copy of my current input and output files. It also has an image of the dispersion as plotted by plotbands.x. I also tried the same calculation in SiC and saw the same issue at the gamma point (both are FCC). Am I doing something incorrectly that would cause an issue at the gamma point only? I appreciate any advice on the matter. https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Fopen%3Fid%3D13WDzUBL3DNwasxsDR1gz47MIDh8LtMLZdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=%2BhHaIluljELkLOzsNDmP%2F2YfhboZrcCUGdBv7XhrCPc%3Dreserved=0 Thanks, Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ___ Quantum ESPRESSO is supported by MaX (https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espressodata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=PIcqGP0L1fFwxh%2B3WF01FMf%2FT8ONYii8sRCK0q0AWHk%3Dreserved=0) users mailing list users@lists.quantum-espresso.org https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusersdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=QDznYjOouebGygZQLDUakx5Q1%2FxPMb9ixXjHbAEKnxQ%3Dreserved=0 -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftheossrv1.epfl.ch%2FMain%2FContactdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=ZaLgwwXbWsRrttalzyKTgkUWYo6fdJ9lFxAMnZKDPHk%3Dreserved=0
[QE-users] Using opt-BK86 type of vdW-DF Functional
Hi, I am using a vdW's based 2D monochalcogenide system for which I want to use vdW-DF2 of opt-BK86 type. I have used this before. But, have forgotten how to set up the input for the same. I also remember having used a table for the same. How to find the table of from where can it be generated? Regards, Eesha ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN
Nicola, The image is in the outputs folder as "gan.phonons.bands.ps" That is the native output from the plotbands.x code as far as I know. It is possible that it has been slow to finish uploading from my computer to the google drive though. I will take a look at the links you provided and I appreciate you taking the time to write your reply. Thanks, Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University From: Nicola Marzari Sent: Tuesday, March 24, 2020 5:36 PM To: Quantum ESPRESSO users Forum ; Baer, Bradly Subject: Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN Dear Bradly, without seeing the image (wasn't there in the google folder) the obvious guess is that phonons in polar materials require a special treatment - maybe have a look at https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Fprb%2Fabstract%2F10.1103%2FPhysRevB.43.7231data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856438833sdata=Gj4zzJGY%2F4QRFV6oBN83EmExNE%2F4LNuH3O7RgByRyFA%3Dreserved=0 or https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Frmp%2Fabstract%2F10.1103%2FRevModPhys.73.515data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856438833sdata=neMQPei1nhq7HnGSESWkLMzfvGC6bJ2XZP3l3U9Qtig%3Dreserved=0 A summary by Paolo Giannozzi on using PHonon is here: https://nam04.safelinks.protection.outlook.com/?url=http:%2F%2Fwww.fisica.uniud.it%2F~giannozz%2FQE-Tutorial%2Fdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=BMa2Mv%2Fr2wT9iCutYqRRcMugfMEBkvJTUAj9LKjXOxw%3Dreserved=0 nicola On 24/03/2020 23:27, Baer, Bradly wrote: > Hello everyone, > > I am attempting to generate the phonon dispersion plot for ZincBlende > GaN. The highest frequency optical band of the dispersion is producing > the wrong result at the gamma point. The rest of the dispersion looks > correct for the most part. Below is a link to a google drive folder > with a copy of my current input and output files. It also has an image > of the dispersion as plotted by plotbands.x. I also tried the same > calculation in SiC and saw the same issue at the gamma point (both are > FCC). Am I doing something incorrectly that would cause an issue at the > gamma point only? I appreciate any advice on the matter. > > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Fopen%3Fid%3D13WDzUBL3DNwasxsDR1gz47MIDh8LtMLZdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=%2BhHaIluljELkLOzsNDmP%2F2YfhboZrcCUGdBv7XhrCPc%3Dreserved=0 > > Thanks, > Brad > > > Bradly Baer > Graduate Research Assistant, Walker Lab > Interdisciplinary Materials Science > Vanderbilt University > > > > ___ > Quantum ESPRESSO is supported by MaX > (https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espressodata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=PIcqGP0L1fFwxh%2B3WF01FMf%2FT8ONYii8sRCK0q0AWHk%3Dreserved=0) > users mailing list users@lists.quantum-espresso.org > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusersdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=QDznYjOouebGygZQLDUakx5Q1%2FxPMb9ixXjHbAEKnxQ%3Dreserved=0 > -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftheossrv1.epfl.ch%2FMain%2FContactdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=ZaLgwwXbWsRrttalzyKTgkUWYo6fdJ9lFxAMnZKDPHk%3Dreserved=0 https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fnccr-marvel.ch%2Fen%2Fprojectdata=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828sdata=Nvlh0tzDA8iAHWdaVIc5pHFcLjdgHjSUp10rvZ6XfyY%3Dreserved=0 ___ Quantum ESPRESSO is supported by MaX
Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN
Dear Bradly, without seeing the image (wasn't there in the google folder) the obvious guess is that phonons in polar materials require a special treatment - maybe have a look at https://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.7231 or https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.73.515 A summary by Paolo Giannozzi on using PHonon is here: http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ nicola On 24/03/2020 23:27, Baer, Bradly wrote: Hello everyone, I am attempting to generate the phonon dispersion plot for ZincBlende GaN. The highest frequency optical band of the dispersion is producing the wrong result at the gamma point. The rest of the dispersion looks correct for the most part. Below is a link to a google drive folder with a copy of my current input and output files. It also has an image of the dispersion as plotted by plotbands.x. I also tried the same calculation in SiC and saw the same issue at the gamma point (both are FCC). Am I doing something incorrectly that would cause an issue at the gamma point only? I appreciate any advice on the matter. https://drive.google.com/open?id=13WDzUBL3DNwasxsDR1gz47MIDh8LtMLZ Thanks, Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Issue with highest frequency optical band phonons at gamma point in GaN
Hello everyone, I am attempting to generate the phonon dispersion plot for ZincBlende GaN. The highest frequency optical band of the dispersion is producing the wrong result at the gamma point. The rest of the dispersion looks correct for the most part. Below is a link to a google drive folder with a copy of my current input and output files. It also has an image of the dispersion as plotted by plotbands.x. I also tried the same calculation in SiC and saw the same issue at the gamma point (both are FCC). Am I doing something incorrectly that would cause an issue at the gamma point only? I appreciate any advice on the matter. https://drive.google.com/open?id=13WDzUBL3DNwasxsDR1gz47MIDh8LtMLZ Thanks, Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Full core hole vs Ground state energies
Dear Pamela
Let me paste again here a recent little guide I've posted a few weeks
ago in the forum:
Calculation of XPS lines are tricky. First of all you are not
simulating a real ionization process, but the reaction of the ground
state valence electrons of your system to the change of
pseudopotential. The related Delta_scf energy can be used to estimate
the XPS chemical shift, often with an impressive accuracy in my
experience with molecules (please, see J. Phys. Chem. A 2009, 113,
13593; RSC Adv. 2014, 4, 5272; Phys. Chem. Chem. Phys. 2018, 20,
6657), but in itself it has no meaning. It must be referenced to the
known value of something. I generally include a small molecule in the
same supercell, not interacting with the system; this is possible only
if you are computing isolated systems or surfaces. Best results for
molecules are obtained by using the B3LYP functional. For example, in
the case of a single uracil molecule, after the standard "relax"
calculation you have to:
1) "ionize" the reference with the core-hole pseudopotential
calculation = 'scf'
/
ibrav=1, celldm(1)=40.,
nat=16, ntyp=5, tot_charge=+1.0, <--- please NOTE THIS!
ecutwfc=90.0,
ecutfock=90.0,
nspin=1,
input_dft='b3lyp'
vdw_corr='grimme-d3',
/
diagonalization='david',
mixing_mode='plain',
mixing_beta=0.1,
conv_thr=1.0d-7,
electron_maxstep=100
scf_must_converge=.false.,
adaptive_thr=.true.
/
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
O15.999 O.blyp-mt.UPF
N14.007 N.blyp-mt.UPF
C12.011 C.blyp-mt.UPF
H 1.008 H.blyp-vbc.UPF
F14.007 N.blyp-mt-1sstar-gipaw-gm.UPF <-- F is to avoid that
dft-d3 complains
ATOMIC_POSITIONS {angstrom}
O8.935874112 10.808337666 10.58354
O 11.039204698 6.744187277 10.58354
N9.960179856 8.771477479 10.58354
N8.750099382 6.798630762 10.58354
C7.576844535 7.514397937 10.58354
C7.561763507 8.857734355 10.58354
C8.815185907 9.596007009 10.58354
C 10.009803757 7.390627750 10.58354
H6.641921924 9.414782335 10.58354
H6.675458991 6.922669854 10.58354
H 10.852028379 9.243449902 10.58354
H8.749194951 5.793547675 10.58354
F0.0 0.0 0.0
H0.929248650 -0.004393660 -0.399583280
H -0.481589560 0.814895350 -0.356607030
H -0.484872120 -0.817298880 -0.346525310
K_POINTS {gamma}
2) "ionize" the desired atom(s) with the core-hole pseudopotential
calculation = 'scf'
/
ibrav=1, celldm(1)=40.,
nat=16, ntyp=5, tot_charge=+1.0,
ecutwfc=90.0,
ecutfock=90.0,
nspin=1,
input_dft='b3lyp'
vdw_corr='grimme-d3',
/
diagonalization='david',
mixing_mode='plain',
mixing_beta=0.1,
conv_thr=1.0d-7,
electron_maxstep=100
scf_must_converge=.false.,
adaptive_thr=.true.
/
ATOMIC_SPECIES
O15.999 O.blyp-mt.UPF
N14.007 N.blyp-mt.UPF
C12.011 C.blyp-mt.UPF
H 1.008 H.blyp-vbc.UPF
F14.007 N.blyp-mt-1sstar-gipaw-gm.UPF
ATOMIC_POSITIONS {angstrom}
O8.935874112 10.808337666 10.583541 1 0
O 11.039204698 6.744187277 10.583541 1 0
F9.960179856 8.771477479 10.583541 1 0
N8.750099382 6.798630762 10.583541 1 0
C7.576844535 7.514397937 10.583541 1 0
C7.561763507 8.857734355 10.583541 1 0
C8.815185907 9.596007009 10.583541 1 0
C 10.009803757 7.390627750 10.583541 1 0
H6.641921924 9.414782335 10.583541 1 0
H6.675458991 6.922669854 10.583541 1 0
H 10.852028379 9.243449902 10.583541 1 0
H8.749194951 5.793547675 10.583541 1 0
N0.0 0.0 0.00 0 0
H0.929248650 -0.004393660 -0.399583280
H -0.481589560 0.814895350 -0.356607030
H -0.484872120 -0.817298880 -0.346525310
K_POINTS {gamma}
My results are
1) -188.25465790 Ry (NH3 core hole)
2) -188.18332891 Ry (uracil N1 core hole)
E2-E1= 0.97 eV
NH3 N 1s = 405.60 eV (taken from some measured reference)
uracil N1 N 1s = 406.57 eV
uracil N3 N 1s = 407.00 eV (to obtain this you must change the
position of the "F" atom in example 2))
experimental unresolved N1+N3 line = 406.8 eV
HTH, but write me in private if something is not clear.
Giuseppe
Quoting Pamela Svensson :
I am computing the Binding energies for some C 1s core levels in a
molecule, to be compared to an XPS experiment. My problem is related
to the core level shift and the ordering of the computed energies
(we are not worrying for the absolute values of course but for the
relative values).
According to the experiment we have one C 1s XPS
[QE-users] Full core hole vs Ground state energies
I am computing the Binding energies for some C 1s core levels in a molecule, to be compared to an XPS experiment. My problem is related to the core level shift and the ordering of the computed energies (we are not worrying for the absolute values of course but for the relative values). According to the experiment we have one C 1s XPS peak at 291 eV (Carbon 1) and three very close to each other at about 290 eV (Carbon 2 3 and 4). (in the experiment they express the Binding Energy (BE) as positive, meaning the C1 1s core electron has stronger BE than C2 1s in our case). The total energies computed for our molecule with quantum espresso with a full core hole in the various carbon atoms are: core hole in C1 1s= - 263.84140093 Ry (higher) core hole in C2, 3 and 4 1s ~ -263.89 Ry (lower) and the ground state (GS) energy for the system is -246.5 Ry (even higher) (I would expect the GS energy to be lower than the energy of the system with the core hole since I have extracted one electron, but maybe this is only true for a full electron calculation?) Since we know from the experimental XPS that the binding energy of C1 1s core level is higher than that of C2 1s, why do we get a lower total energy when we perform a core hole in C2 1s than in C1 1s? In addition, the difference between the GS energy and the total energy with the core hole on C1s is lower than for the core hole in C2, 3 and 4, which is the opposite of what happens in the experiment. We wonder how we should interpret these total energies in relation to the experimental XPS, and if these total energies we obtain make sense. Thank you very much! Pamela Svensson Uppsala University När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
