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<div>Thanks for the tip but in my case the problem occurs only in the non-scf calculation (with relativistic pseudo) starting from scf scalar relativistic charges.<br>
</div>
<div>The scf runs smoothly.</div>
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<div>Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
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<div id="divRpF12493" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [users-bounces@lists.quantum-espresso.org] de la part de Christoph Wolf [wolf.christoph@qns.science]<br>
<b>Envoyé :</b> jeudi 5 juillet 2018 14:13<br>
<b>À :</b> Quantum Espresso users Forum<br>
<b>Objet :</b> Re: [QE-users] problem computing cholesky<br>
</font><br>
</div>
<div></div>
<div>
<div dir="ltr">I found that (for surface calculations) the cholesky problem occurs frequently when the slab is not relaxed. A "quick and dirty" solution is to first relax the slab a bit with very low convergence (something horribly low like 1e-3). Then re-run
with proper 1e-12 or whatever works. Seems as if an unfortunate starting position can cause a lot of problems and 1-2% of change of position already helps.
<div><br>
</div>
<div>- mixing_beta~0.05</div>
<div>- diagonalization='cg'</div>
<div>- mixing_mode='local-TF'</div>
<div><br>
</div>
<div>are the other usual suspects. I think the problem occurs more often with NC pp than US/PAW but I have not systematically investigated that.</div>
<div><br>
</div>
<div>HTH!</div>
<div>Chris <br>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Jul 5, 2018 at 7:00 PM, <span dir="ltr"><<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">users-request@lists.quantum-espresso.org</a>></span> wrote:<br>
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Today's Topics:<br>
<br>
1. Behaviour of total force in vc-relax (Chandler Bennett)<br>
2. Shifting of Fermi level by applying bi-axial strain<br>
(Rajneesh Chaurasiya)<br>
3. problem computing cholesky (BARRETEAU Cyrille)<br>
4. Re: Shifting of Fermi level by applying bi-axial strain<br>
(Paolo Giannozzi)<br>
5. Re: problem computing cholesky (Paolo Giannozzi)<br>
6. wfck2r.x (Zahra Torbatian)<br>
7. Error in routine postproc (17) :reading inputpp namelist<br>
(=?ISO-8859-1?B?amliaWFvbGk=?=<wbr>)<br>
8. Re: Shifting of Fermi level by applying bi-axial strain<br>
(Rajneesh Chaurasiya)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Wed, 4 Jul 2018 13:05:11 -0400<br>
From: Chandler Bennett <<a href="mailto:mcbennet@ncsu.edu" target="_blank" rel="noopener noreferrer">mcbennet@ncsu.edu</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">
users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] Behaviour of total force in vc-relax<br>
Message-ID:<br>
<<a href="mailto:CALqS3J1KRo8y_rmm2qZjke1P5f_7PK%2BLPTNv65YqUQHR3sT4uw@mail.gmail.com" target="_blank" rel="noopener noreferrer">CALqS3J1KRo8y_rmm2qZjke1P5f_<wbr>7PK+LPTNv65YqUQHR3sT4uw@mail.<wbr>gmail.com</a>><br>
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<br>
Hi,<br>
<br>
I am seeing something that seems bizarre in a vc-relax calculation<br>
(celldofree='shape') using pw.x. Notice below where I show the total force<br>
and the pressure at each ionic step of the calculation. Notice that at step<br>
14 or so that things seem nearly converged, then suddenly after this point<br>
the magnitude of the pressure begins to drop significantly and the total<br>
force begins to increase significantly. Furthermore, the value of the<br>
pressure that the calculation converges to at the end is *larger* than a<br>
similar calculation that runs with a *smaller* cell volume (everything else<br>
being equal).<br>
<br>
Also, for my runs, I have set tprnfor = .true. in my inputs. Are there any<br>
ideas for what is going on here?<br>
<br>
Total force = 0.059366 Total SCF correction = 0.005464 P=<br>
-210.32<br>
Total force = 0.048261 Total SCF correction = 0.001504 P=<br>
-199.54<br>
Total force = 0.034713 Total SCF correction = 0.000255 P=<br>
-198.63<br>
Total force = 0.010340 Total SCF correction = 0.003548 P=<br>
-184.73<br>
Total force = 0.009330 Total SCF correction = 0.000324 P=<br>
-184.72<br>
Total force = 0.012479 Total SCF correction = 0.000263 P=<br>
-180.49<br>
Total force = 0.010120 Total SCF correction = 0.000219 P=<br>
-188.10<br>
Total force = 0.006841 Total SCF correction = 0.000685 P=<br>
-180.12<br>
Total force = 0.005409 Total SCF correction = 0.000239 P=<br>
-182.81<br>
Total force = 0.005971 Total SCF correction = 0.000538 P=<br>
-186.34<br>
Total force = 0.006673 Total SCF correction = 0.000362 P=<br>
-184.00<br>
Total force = 0.007914 Total SCF correction = 0.000232 P=<br>
-182.99<br>
Total force = 0.007067 Total SCF correction = 0.000336 P=<br>
-183.27<br>
Total force = 0.006471 Total SCF correction = 0.000278 P=<br>
-184.99<br>
Total force = 0.006406 Total SCF correction = 0.000353 P=<br>
-183.72<br>
Total force = 0.006868 Total SCF correction = 0.000148 P=<br>
-179.99<br>
Total force = 0.009121 Total SCF correction = 0.000065 P=<br>
-181.85<br>
Total force = 0.013930 Total SCF correction = 0.000400 P=<br>
-179.27<br>
Total force = 0.020806 Total SCF correction = 0.000083 P=<br>
-174.72<br>
Total force = 0.031915 Total SCF correction = 0.000436 P=<br>
-168.26<br>
Total force = 0.049062 Total SCF correction = 0.000428 P=<br>
-155.56<br>
Total force = 0.066521 Total SCF correction = 0.001433 P=<br>
-151.59<br>
Total force = 0.081470 Total SCF correction = 0.001180 P=<br>
-134.90<br>
Total force = 0.095677 Total SCF correction = 0.000684 P=<br>
-118.44<br>
Total force = 0.110083 Total SCF correction = 0.000396 P=<br>
-101.84<br>
Total force = 0.122165 Total SCF correction = 0.000185 P=<br>
-81.63<br>
Total force = 0.132184 Total SCF correction = 0.000570 P=<br>
-70.81<br>
Total force = 0.138722 Total SCF correction = 0.002340 P=<br>
-71.37<br>
Total force = 0.143747 Total SCF correction = 0.000204 P=<br>
-34.73<br>
Total force = 0.144336 Total SCF correction = 0.000270 P=<br>
-33.23<br>
Total force = 0.137834 Total SCF correction = 0.003343 P=<br>
-37.95<br>
Total force = 0.126686 Total SCF correction = 0.000727 P=<br>
-27.07<br>
Total force = 0.108605 Total SCF correction = 0.000495 P=<br>
-11.16<br>
<br>
-- <br>
<br>
Chandler Bennett<br>
NCSU Department of Physics<br>
Partners III Rm 120D<br>
Cell: (919) 291-6597<br>
<a href="mailto:mcbennet@ncsu.edu" target="_blank" rel="noopener noreferrer">mcbennet@ncsu.edu</a><br>
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Message: 2<br>
Date: Thu, 5 Jul 2018 11:47:40 +0530<br>
From: Rajneesh Chaurasiya <<a href="mailto:rajnano2012@gmail.com" target="_blank" rel="noopener noreferrer">rajnano2012@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">
users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] Shifting of Fermi level by applying bi-axial<br>
strain<br>
Message-ID:<br>
<<a href="mailto:CAOsEhO9SyJRGUGfLhG%2BZKrb31dhk4J91MPWN0hQmABSS07A1RA@mail.gmail.com" target="_blank" rel="noopener noreferrer">CAOsEhO9SyJRGUGfLhG+<wbr>ZKrb31dhk4J91MPWN0hQmABSS07A1R<wbr>A@mail.gmail.com</a>><br>
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<br>
Dear All,<br>
<br>
I have computed the electronic band structure under the compression and<br>
tensile strain. Change in the conduction band minima and valance band<br>
maxima are slightly shifted with strain which i have also verified from the<br>
WIEN2K but when i add or subtract the Fermi energy, then i observed in some<br>
cases, Fermi level close to conduction and some cases the Fermi energy<br>
close to valance band. since by applying the strain the types of<br>
semiconductor behavior (n type or p type) does not change. then why the<br>
Fermi level is shifted close to valance band maxima or conduction band<br>
minima. such types of behavior are not observed in the WIEN2k. why the<br>
Fermi level is shifted according to strain?<br>
<br>
-- <br>
Thanks & Regards<br>
Rajneesh Chaurasiya<br>
Research Scholar<br>
IIT Jodhpur, India<br>
Mob. No. +91-9584499697<br>
+91-7610950803<br>
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Message: 3<br>
Date: Thu, 5 Jul 2018 07:00:01 +0000<br>
From: BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" target="_blank" rel="noopener noreferrer">cyrille.barreteau@cea.fr</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">users@lists.quantum-espresso.<wbr>org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: [QE-users] problem computing cholesky<br>
Message-ID:<br>
<<a href="mailto:6E80B49CBC3D9F4694B510228B88EE3C294B1339@E-EXDAGE-A1.extra.cea.fr" target="_blank" rel="noopener noreferrer">6E80B49CBC3D9F4694B510228B88E<wbr>E3C294B1339@E-EXDAGE-A1.extra.<wbr>cea.fr</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear QE users & developers<br>
<br>
I am facing a a problem when trying to perform magneto-crrystalline anisotropy calculation using the Force-Theorem implementation of QE (as explained in the Force Theorem example).<br>
I first perform the scf calculation (scalar relativistic pseudo) that runs smoothly. The problem arises in the nscf calculation (relativistic pseudo) starting from the previous scf scalar relativistic charge-density.dat.<br>
<br>
The calculation very often fails due to problem in computing cholesky.<br>
This occurs in a rather erratic way depending on tiny changes in the input parameters or even on the number of nodes on the which the calculation is performed. I have tried changing the diagonalization technique (cg or david), increasing the diago_thr_init,
other relativistic pseudo etc...But I could not find a reliable solution that systematically solves the problem.<br>
<br>
I have another question related to the restarting nscf from previous scf scalar relativistic.<br>
In the new version of qe (6.2.1) I got a warning message: "some spin components not found".<br>
Should I worry about this message?<br>
<br>
Thanks<br>
Cyrille<br>
<br>
<br>
<br>
========================<br>
Cyrille Barreteau<br>
CEA Saclay, IRAMIS, SPEC Bat. 771<br>
91191 Gif sur Yvette Cedex, FRANCE<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)<br>
email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank" rel="noopener noreferrer">cyrille.barreteau@cea.fr</a><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" rel="noreferrer" target="_blank">http://iramis.cea.fr/Pisp/<wbr>cyrille.barreteau/</a><br>
========================<br>
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Message: 4<br>
Date: Thu, 5 Jul 2018 09:28:04 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noopener noreferrer">p.giannozzi@gmail.com</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial<br>
strain<br>
Message-ID:<br>
<<a href="mailto:CAPMgbCvZAreRhqgx%2Bf9uA4xVZR81vt_ett57T%2Bt7umXTym0oSw@mail.gmail.com" target="_blank" rel="noopener noreferrer">CAPMgbCvZAreRhqgx+<wbr>f9uA4xVZR81vt_ett57T+<wbr>t7umXTym0oSw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I am not sure I understand your problem and don't know whether the<br>
following is relevant:<br>
in a semiconductor, the Fermi energy may be anywhere between the top of the<br>
valence band (plus a few time the broadening) and the bottom of the<br>
conduction band (minus a few times the broadening). The algorithm that<br>
locates the Fermi energy knows nothing about the middle of the gap.<br>
<br>
Paolo<br>
<br>
On Thu, Jul 5, 2018 at 8:17 AM, Rajneesh Chaurasiya <<a href="mailto:rajnano2012@gmail.com" target="_blank" rel="noopener noreferrer">rajnano2012@gmail.com</a>><br>
wrote:<br>
<br>
> Dear All,<br>
><br>
> I have computed the electronic band structure under the compression and<br>
> tensile strain. Change in the conduction band minima and valance band<br>
> maxima are slightly shifted with strain which i have also verified from the<br>
> WIEN2K but when i add or subtract the Fermi energy, then i observed in some<br>
> cases, Fermi level close to conduction and some cases the Fermi energy<br>
> close to valance band. since by applying the strain the types of<br>
> semiconductor behavior (n type or p type) does not change. then why the<br>
> Fermi level is shifted close to valance band maxima or conduction band<br>
> minima. such types of behavior are not observed in the WIEN2k. why the<br>
> Fermi level is shifted according to strain?<br>
><br>
> --<br>
> Thanks & Regards<br>
> Rajneesh Chaurasiya<br>
> Research Scholar<br>
> IIT Jodhpur, India<br>
> Mob. No. +91-9584499697<br>
> +91-7610950803<br>
><br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">
users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">
https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
><br>
<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Message: 5<br>
Date: Thu, 5 Jul 2018 09:31:54 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noopener noreferrer">p.giannozzi@gmail.com</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] problem computing cholesky<br>
Message-ID:<br>
<CAPMgbCvU=<a href="mailto:hpQdKNx49gwEDvY6J8jXJxUCHCdn7j6Rx73gkoXJQ@mail.gmail.com" target="_blank" rel="noopener noreferrer">hpQdKNx49gwEDvY6J8j<wbr>XJxUCHCdn7j6Rx73gkoXJQ@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Thu, Jul 5, 2018 at 9:00 AM, BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" target="_blank" rel="noopener noreferrer">cyrille.barreteau@cea.fr</a>><br>
wrote:<br>
<br>
><br>
> I have another question related to the restarting nscf from previous scf<br>
> scalar relativistic.<br>
> In the new version of qe (6.2.1) I got a warning message: "some spin<br>
> components not found".<br>
> Should I worry about this message?<br>
><br>
<br>
no, it is the expected behavior: a warning is issued because you are<br>
reading LSDA data in a noncolinear calculation.<br>
<br>
The Cholesky problem is old and well known. Practical solutions are<br>
unfortunately less well known...<br>
<br>
Paolo<br>
<br>
<br>
Thanks<br>
Cyrille<br>
<br>
<br>
<br>
========================<br>
*Cyrille Barreteau*<br>
CEA Saclay, IRAMIS, SPEC Bat. 771<br>
91191 Gif sur Yvette Cedex, FRANCE<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)<br>
email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank" rel="noopener noreferrer">cyrille.barreteau@cea.fr</a><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" rel="noreferrer" target="_blank">http://iramis.cea.fr/Pisp/<wbr>cyrille.barreteau/</a><br>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Message: 6<br>
Date: Thu, 5 Jul 2018 12:13:35 +0430<br>
From: Zahra Torbatian <<a href="mailto:z.torbatian@gmail.com" target="_blank" rel="noopener noreferrer">z.torbatian@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">
users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] wfck2r.x<br>
Message-ID:<br>
<CACCS8wC-V3=<a href="mailto:OzvMK%2BGz6mQwv67Q0bOJcpX_DL2vcSy7gFHy5Zw@mail.gmail.com" target="_blank" rel="noopener noreferrer">OzvMK+<wbr>Gz6mQwv67Q0bOJcpX_<wbr>DL2vcSy7gFHy5Zw@mail.gmail.com</a><wbr>><br>
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<br>
Dear all,<br>
<br>
How can I use wfck2r.x? Does it need any input file<br>
I have not found any sample input for wfck2r.x.<br>
<br>
Thanks in advance<br>
<br>
Zahra<br>
IPM, Tehran, Iran<br>
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Message: 7<br>
Date: Thu, 5 Jul 2018 17:09:28 +0800<br>
From: "=?ISO-8859-1?B?amliaWFvbGk=?=<wbr>" <<a href="mailto:jibiaoli@foxmail.com" target="_blank" rel="noopener noreferrer">jibiaoli@foxmail.com</a>><br>
To: "=?ISO-8859-1?B?dXNlcnM=?=" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: [QE-users] Error in routine postproc (17) :reading inputpp<br>
namelist<br>
Message-ID: <<a href="mailto:tencent_DC8864B1156DF63A14FACB86794FF9BFCE05@qq.com" target="_blank" rel="noopener noreferrer">tencent_<wbr>DC8864B1156DF63A14FACB86794FF9<wbr>BFCE05@qq.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi, All<br>
<br>
<br>
I encountered the error below when performing calcualtions using pp.x. Any idea to resolve this issue?<br>
<br>
<br>
Program POST-PROC v.5.1rc1 starts on 5Jul2018 at 15:54:39 <br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">
http://www.quantum-espresso.<wbr>org</a>", <br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
Parallel version (MPI), running on 1 processors<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
Error in routine postproc (17):<br>
reading inputpp namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
stopping ...<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>
with errorcode 1.<br>
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>
You may or may not see output from other processes, depending on<br>
exactly when Open MPI kills them.<br>
<br>
<br>
Best<br>
<br>
<br>
Jibiao Li<br>
Yangtze Normal University, China<br>
<br>
<br>
&inputpp<br>
prefix = 'ads' ,<br>
outdir = './' ,<br>
filplot = 'deep_sy_vert' ,<br>
plot_num = 7,<br>
kpoint(1) = 14,<br>
kband(1) = 4,<br>
lsign = .true. ,<br>
/<br>
&PLOT<br>
nfile = 1 ,<br>
filepp(1) = 'deep_sy_vert',<br>
weight(1) = 1.0,<br>
fileout = 'deep_sy_vert.xsf' ,<br>
iflag = 2 ,<br>
output_format = 3 ,<br>
e1(1) = 1.732,<br>
e1(2) = 0,<br>
e1(3) = 0,<br>
e2(1) = 0,<br>
e2(2) = 0,<br>
e2(3) = 1.732,<br>
x0(1) = 0,<br>
x0(2) = 0,<br>
x0(3) = 0.95,<br>
nx = 90 ,<br>
ny = 90 ,<br>
/<br>
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Message: 8<br>
Date: Thu, 5 Jul 2018 15:22:58 +0530<br>
From: Rajneesh Chaurasiya <<a href="mailto:rajnano2012@gmail.com" target="_blank" rel="noopener noreferrer">rajnano2012@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noopener noreferrer">
users@lists.quantum-espresso.<wbr>org</a><br>
Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial<br>
strain<br>
Message-ID:<br>
<<a href="mailto:CAOsEhO_Nvtp1eEHwKFhoC_qR1Y--nE3DcvyqK624tCb58wAO9w@mail.gmail.com" target="_blank" rel="noopener noreferrer">CAOsEhO_Nvtp1eEHwKFhoC_qR1Y--<wbr>nE3DcvyqK624tCb58wAO9w@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Paolo,<br>
My question is simple, why the Fermi level is shifted close to valance band<br>
or conduction band by shifting the Fermi energy in strained monolayers.<br>
In basic semiconductor, if the Fermi level is close to conduction band then<br>
its called n types semiconductor while if the Fermi level is close to the<br>
valance band is called p type semiconductor.<br>
In most the software like Wien2k Fermi level is located close to the<br>
valance band means all states are filled upto that level and also remain<br>
same by applying the strain. but in espresso, its switch to valance band<br>
maxima and conduction band minima by according to applied strain. i think,<br>
its not acceptable. please correct if i am wrong.<br>
<br>
<br>
On Thu, Jul 5, 2018 at 11:47 AM, Rajneesh Chaurasiya <<a href="mailto:rajnano2012@gmail.com" target="_blank" rel="noopener noreferrer">rajnano2012@gmail.com</a>><br>
wrote:<br>
<br>
> Dear All,<br>
><br>
> I have computed the electronic band structure under the compression and<br>
> tensile strain. Change in the conduction band minima and valance band<br>
> maxima are slightly shifted with strain which i have also verified from the<br>
> WIEN2K but when i add or subtract the Fermi energy, then i observed in some<br>
> cases, Fermi level close to conduction and some cases the Fermi energy<br>
> close to valance band. since by applying the strain the types of<br>
> semiconductor behavior (n type or p type) does not change. then why the<br>
> Fermi level is shifted close to valance band maxima or conduction band<br>
> minima. such types of behavior are not observed in the WIEN2k. why the<br>
> Fermi level is shifted according to strain?<br>
><br>
> --<br>
> Thanks & Regards<br>
> Rajneesh Chaurasiya<br>
> Research Scholar<br>
> IIT Jodhpur, India<br>
> Mob. No. +91-9584499697<br>
> +91-7610950803<br>
><br>
<br>
<br>
<br>
-- <br>
Thanks & Regards<br>
Rajneesh Chaurasiya<br>
Research Scholar<br>
IIT Jodhpur, India<br>
Mob. No. +91-9584499697<br>
+91-7610950803<br>
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-- <br>
<div class="gmail_signature">
<div dir="ltr">Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic Science<br>
Ewha Womans University, Seoul, South Korea
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