<div dir="ltr">Please find attached output file<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 13, 2021 at 4:32 PM Anish Das <<a href="mailto:anishdas39@gmail.com">anishdas39@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"> Dear Pooja Vyas,<div><br></div><div>You should have provided the first part of the output and last few steps of iterations, so experts around here can check what kind of error/problem you are facing.<br><div><br></div><div>1) Considering your atomic positions are fine (though i didn't check), you decrease the mixing factor of scf, As of my experience, scf of oxides will be very unstable with high mixing factor.</div></div><div><br></div><div>2) Sometimes highest occupied state and lowest occupied states keep exchanging place, so you could mention some empty states (Generally happens for metallic system, should not be in your case, but you can try though)</div><div><br></div><div>3) If you have sufficient memory (RAM) you can increase the number of iterations used in mixing scheme than the default.</div><div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 13 Apr 2021 at 15:30, <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. phonon dispersion of alumina (Jakob Kraus)<br>
2. Binary version of Qunatum Espresso 6.7 with mGGA library<br>
(SCAN) for WIndows 10 ? (Husak Michal)<br>
3. Error (#29) in NEB calculation (sara bagheri)<br>
4. vc-cp (Mohammad Moaddeli)<br>
5. Ris: vc-cp (<a href="mailto:rbertoss@sissa.it" target="_blank">rbertoss@sissa.it</a>)<br>
6. Re: phonon dispersion of alumina (Paolo Giannozzi)<br>
7. Convergence not achieved after 100 iterations (Pooja Vyas)<br>
8. Re: Error (#29) in NEB calculation (Paolo Giannozzi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 12 Apr 2021 13:32:46 +0200<br>
From: Jakob Kraus <<a href="mailto:jakob.kraus@physik.tu-freiberg.de" target="_blank">jakob.kraus@physik.tu-freiberg.de</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] phonon dispersion of alumina<br>
Message-ID:<br>
<<a href="mailto:25317d50-bae5-bfe4-3ab9-45a6c186883c@physik.tu-freiberg.de" target="_blank">25317d50-bae5-bfe4-3ab9-45a6c186883c@physik.tu-freiberg.de</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Dear QE users,<br>
<br>
<br>
I've tried calculating the phonon dispersion of alumina using the <br>
following input<br>
<br>
1. SCF input<br>
<br>
&CONTROL<br>
?? calculation????? = 'scf'<br>
?? title??????????? = 'alumina_vib'<br>
?? tstress????????? = .true.<br>
?? tprnfor????????? = .true.<br>
?? outdir?????????? = './'<br>
?? prefix?????????? = 'alumina'<br>
?? pseudo_dir?????? = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC'<br>
/<br>
&SYSTEM<br>
?? ibrav??????????? = 4<br>
?? ecutwfc????????? = 190<br>
?? occupations????? = 'fixed'<br>
?? nspin??????????? = 1<br>
?? ntyp???????????? = 2<br>
?? nat????????????? = 30<br>
?? celldm(1)??????? = 8.933132276630042<br>
?? celldm(3)??????? = 2.72579386149547<br>
/<br>
&ELECTRONS<br>
?? electron_maxstep = 300<br>
?? conv_thr???????? = 1e-08<br>
?? mixing_beta????? = 0.7<br>
/<br>
<br>
<br>
ATOMIC_SPECIES<br>
Al 26.9815385 Al.pz-n-nc.UPF<br>
O 15.999 O.pz-nc.UPF<br>
<br>
K_POINTS automatic<br>
3 3 3? 0 0 0<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Al 0.0000000000 0.0000000000 4.5343722600<br>
Al 0.0000000000 0.0000000000 8.3510277400<br>
Al 0.0000000000 0.0000000000 1.9083277400<br>
Al 0.0000000000 0.0000000000 10.9770722600<br>
Al 2.3636286361 1.3646143367 8.8294626420<br>
Al 2.3636286361 1.3646143367 12.6461181220<br>
Al 2.3636286361 1.3646143367 6.2034181220<br>
Al 2.3636286361 1.3646143367 2.3867626420<br>
Al -0.0000236360 2.7292696123 0.2392818780<br>
Al -0.0000236360 2.7292696123 4.0559373580<br>
Al -0.0000236360 2.7292696123 10.4986373580<br>
Al -0.0000236360 2.7292696123 6.6819818780<br>
O 1.4458644506 0.0000000000 3.2213500000<br>
O 3.2813455494 0.0000000000 9.6640500000<br>
O -0.7229322253 1.2521553446 3.2213500000<br>
O -1.6406727747 2.8417286044 9.6640500000<br>
O 1.6406727747 2.8417286044 3.2213500000<br>
O 0.7229322253 1.2521553446 9.6640500000<br>
O 3.8094930867 1.3646143367 7.5164403820<br>
O 0.9177169134 1.3646143367 1.0737403820<br>
O 1.6406727747 2.6168106202 7.5164403820<br>
O 3.0865608614 0.1124589921 1.0737403820<br>
O 1.6406491387 0.1124589921 7.5164403820<br>
O 3.0865372253 2.6168106202 1.0737403820<br>
O 1.4458880867 2.7292696123 11.8116596180<br>
O -1.4458880866 2.7292696123 5.3689596180<br>
O -0.7229558613 3.9814249569 11.8116596180<br>
O 0.7229322253 1.4770733288 5.3689596180<br>
O -0.7229322253 1.4770733288 11.8116596180<br>
O 0.7229558614 3.9814249569 5.3689596180<br>
<br>
<br>
2. phonon input<br>
<br>
&INPUTPH<br>
??? tr2_ph????? =?? 1.D-14<br>
??? prefix????? =?? 'alumina'<br>
??? outdir????? =?? './'<br>
??? fildyn????? =?? 'matdyn'<br>
??? ldisp?????? =?? .true.<br>
??? nq1???????? =?? 3<br>
??? nq2???????? =?? 3<br>
??? nq3???????? =?? 3<br>
/<br>
<br>
<br>
While the SCF calculation went smoothly, I received the following error <br>
for the phonon calculation:<br>
<br>
<br>
???? Alpha used in Ewald sum =?? 2.8000<br>
???? PHONON?????? :???? 20.92s CPU???? 39.41s WALL<br>
<br>
<br>
???? Electric Fields Calculation<br>
<br>
?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
???? Error in routine davcio (30):<br>
???? error writing file "./_ph0/alumina.ebar1"<br>
<br>
<br>
I'm very grateful for any help you can offer.<br>
<br>
<br>
Best regards,<br>
<br>
<br>
Jakob Kraus<br>
<br>
<br>
Institute of Theoretical Physics, TU Bergakademie Freiberg<br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 12 Apr 2021 12:43:47 +0000<br>
From: Husak Michal <<a href="mailto:Michal.Husak@vscht.cz" target="_blank">Michal.Husak@vscht.cz</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Binary version of Qunatum Espresso 6.7 with mGGA<br>
library (SCAN) for WIndows 10 ?<br>
Message-ID: <<a href="mailto:198d88205c4f447fbffd236c5b888fcf@vscht.cz" target="_blank">198d88205c4f447fbffd236c5b888fcf@vscht.cz</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi<br>
<br>
<br>
Can anybody give me access to Quantum Espresso 6.7 wit mGGA library linked<br>
<br>
(I need SCAN functional) ?<br>
<br>
I need binary compiled with Microsoft MPI working under Windows 10 ...<br>
<br>
<br>
I had failed to recompiled the code by cygwin64 environment myself ...<br>
<br>
I had found only 6.4.1 Quantum Espresso pre-compiled on internet ...<br>
<br>
<br>
Pleas, can anybody with more experiences with QE compilation under Win help ?<br>
<br>
<br>
Michal Husak<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 12 Apr 2021 18:22:02 +0430<br>
From: sara bagheri <<a href="mailto:sarabagheri.qe@gmail.com" target="_blank">sarabagheri.qe@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Error (#29) in NEB calculation<br>
Message-ID:<br>
<CAD2v=GdbfrP2jqEwZNm=<a href="mailto:DaAP7whmohCG0tiNWAk4Mcj_k3qVqw@mail.gmail.com" target="_blank">DaAP7whmohCG0tiNWAk4Mcj_k3qVqw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
I have a problem in NEB.x calculation. My input file is as follows:<br>
<br>
BEGIN<br>
BEGIN_PATH_INPUT<br>
&PATH<br>
restart_mode = 'from_scratch'<br>
string_method = 'neb',<br>
nstep_path = 20,<br>
ds = 2.D0,<br>
opt_scheme = "broyden",<br>
num_of_images = 4,<br>
k_max = 1.5D0<br>
k_min = 0.5D0<br>
CI_scheme = "auto",<br>
path_thr = 0.1D0,<br>
first_last_opt = .true.,<br>
minimum_image = .true.,<br>
/<br>
END_PATH_INPUT<br>
BEGIN_ENGINE_INPUT<br>
&CONTROL<br>
prefix = 'neb',<br>
outdir = 'tmp',<br>
pseudo_dir = '/pseudo',<br>
/<br>
&SYSTEM<br>
ibrav = 4,<br>
celldm(1) = 12.260751782,<br>
celldm(3) = 3.0825615905,<br>
nat = 9,<br>
ntyp = 3,<br>
ecutwfc = 50.0,<br>
ecutrho = 225,<br>
occupations ='smearing',<br>
smearing ='gaussian',<br>
degauss =0.01,<br>
/<br>
&ELECTRONS<br>
mixing_beta=0.7<br>
conv_thr=1.0d-8<br>
electron_maxstep=100<br>
/<br>
&IONS<br>
/<br>
ATOMIC_SPECIES<br>
X 1 X.pbe-n-kjpaw_psl.1.0.0.UPF<br>
Y 2 Y.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Z 3 Z.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
<br>
BEGIN_POSITIONS<br>
FIRST_IMAGE<br>
ATOMIC_POSITIONS { angstrom }<br>
X -0.0000000000 1.8866545407 7.7523092888<br>
X -1.6101631625 4.6755389462 7.7523092888<br>
X 1.6101631625 4.6755389462 7.7523092888<br>
X 3.2440539230 1.8729554050 7.7406259341<br>
Y 0.0000000000 3.7459108110 9.4066138286<br>
Y 1.6044473778 0.9263281243 9.4077664654<br>
Y 3.2440539230 3.7662099664 9.4077664654<br>
Y 4.8836604682 0.9263281243 9.4077664654<br>
Z 3.2440539230 1.8729554050 10.7787668709<br>
INTERMEDIATE_IMAGE<br>
ATOMIC_POSITIONS { angstrom }<br>
X 0.0000000000 1.8501505760 7.7123609984<br>
X -1.6417765232 4.6937909285 7.7123609984<br>
X 1.6417765232 4.6937909285 7.7123609984<br>
X 3.2440539230 1.8729554050 7.7268056148<br>
Y 0.0000000000 3.7459108110 9.3180627961<br>
Y 1.6213362026 0.9360788919 9.3827750051<br>
Y 3.2440539230 3.7467084312 9.3827750051<br>
Y 4.8667716434 0.9360788919 9.3827750051<br>
Z 0.0000000000 3.7459108110 11.4861373284<br>
LAST_IMAGE<br>
ATOMIC_POSITIONS { angstrom }<br>
X 0.0125417317 1.8717262287 7.7502476656<br>
X -1.6272333300 4.7118999482 7.7502476656<br>
X 1.6272333300 4.6974180038 7.7381289221<br>
X 3.2419249273 1.8717262287 7.7502476656<br>
Y -0.0174767989 3.7478441683 9.4024638512<br>
Y 1.6272333300 0.9394836000 9.4015449134<br>
Y 3.2719434579 3.7478441683 9.4024638512<br>
Y 4.8816999880 0.9596640691 9.4024638512<br>
Z 1.6272333300 4.6974180038 10.7679378388<br>
END_POSITIONS<br>
K_POINTS { automatic }<br>
8 8 1 0 0 0<br>
END_ENGINE_INPUT<br>
END<br>
<br>
and I got the following error:<br>
<br>
------------------------------ iteration 2 ------------------------------<br>
<br>
tcpu = 7104.3 self-consistency for image 1<br>
tcpu = 7785.2 self-consistency for image 2<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine read_wfc (29):<br>
cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
When I checked the address mentioned in the error, 13 files were created<br>
(wfc1-wfc13) but wfc14 was not created.<br>
<br>
Can anyone tell me what the problem is?<br>
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<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Tue, 13 Apr 2021 09:25:37 +0430<br>
From: Mohammad Moaddeli <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] vc-cp<br>
Message-ID:<br>
<<a href="mailto:CANfJyHQEXT0OdYj4BMf0PK1fuMubStx7kagE5EUcOgSdwMGhqQ@mail.gmail.com" target="_blank">CANfJyHQEXT0OdYj4BMf0PK1fuMubStx7kagE5EUcOgSdwMGhqQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I am trying to relax a large structure (about 100 atoms) containing organic<br>
molecules. Since vc-relax using the BFGS algorithm takes a long time to<br>
converge, I want to relax the structure using the Car-Parrinello method<br>
(QE_6.7). I am wondering if the following procedure is correct:<br>
<br>
*1) electron relaxation:*<br>
&control<br>
calculation = 'cp'<br>
restart_mode = 'from_scratch'<br>
nstep=10000, iprint=10, isave=100,<br>
etot_conv_thr=1.d-7,<br>
ekin_conv_thr=1.d-7,<br>
dt=1.0,<br>
ndr=50, ndw=50,<br>
/<br>
&system<br>
ecutwfc = 40, ecutrho = 300,<br>
nr1b=20, nr2b=20, nr3b=20,<br>
/<br>
&electrons<br>
electron_dynamics='damp', electron_damping=0.05,<br>
emass=300,<br>
orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200,<br>
conv_thr = 1.0D-6,<br>
/<br>
&ions<br>
ion_dynamics = 'none'<br>
/<br>
&cell<br>
cell_dynamics = 'none'<br>
/<br>
......................................................<br>
<br>
*2) random displacement:*<br>
&control<br>
calculation = 'cp'<br>
restart_mode = 'restart'<br>
nstep=10000, iprint=10, isave=100,<br>
etot_conv_thr=1.d-7,<br>
ekin_conv_thr=1.d-7,<br>
dt=1.0,<br>
ndr=50, ndw=51,<br>
/<br>
&system<br>
ecutwfc = 40, ecutrho = 300,<br>
nr1b=20, nr2b=20, nr3b=20,<br>
/<br>
&electrons<br>
electron_dynamics='damp', electron_damping=0.05,<br>
emass=300,<br>
orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200,<br>
conv_thr = 1.0D-6,<br>
/<br>
&ions<br>
ion_dynamics = 'none'<br>
tranp = .true.<br>
amprp = 0.03,<br>
/<br>
&cell<br>
cell_dynamics = 'none'<br>
/<br>
......................................................<br>
<br>
*3) running vc-cp including ion_dinamics and cell_dynamics:*<br>
&control<br>
calculation = 'vc-cp'<br>
restart_mode = 'reset_counters'<br>
nstep=500000, iprint=10, isave=100,<br>
etot_conv_thr=1.d-7,<br>
ekin_conv_thr=1.d-7,<br>
dt=5.0,<br>
ndr=51, ndw=52,<br>
/<br>
&system<br>
ecutwfc = 30, ecutrho = 200,<br>
nr1b=20, nr2b=20, nr3b=20,<br>
/<br>
&electrons<br>
electron_dynamics = 'verlet'<br>
emass=700,<br>
orthogonalization='ortho',<br>
conv_thr = 1.0D-6,<br>
/<br>
&ions<br>
ion_dynamics = 'verlet'<br>
ion_velocities = 'zero'<br>
/<br>
&cell<br>
cell_dynamics = 'damp-pr'<br>
cell_dofree = 'xyz'<br>
/<br>
<br>
I ran three inputs based on the above steps, but the kinetic energy is<br>
rising. I ran an scf using pw.x with the positions/cell_parameters at 0th,<br>
1000th, 2000th and ... NFIs, but total_energy and total_force is rising.<br>
<br>
Any help will be greatly appreciated.<br>
<br>
Best regards,<br>
<br>
Mohammad Moaddeli<br>
ShirazU<br>
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<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Tue, 13 Apr 2021 08:14:18 +0200<br>
From: "<a href="mailto:rbertoss@sissa.it" target="_blank">rbertoss@sissa.it</a>" <<a href="mailto:rbertoss@sissa.it" target="_blank">rbertoss@sissa.it</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Ris: vc-cp<br>
Message-ID: <<a href="mailto:20210413061420.2DC60155E@smtp.sissa.it" target="_blank">20210413061420.2DC60155E@smtp.sissa.it</a>><br>
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<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Tue, 13 Apr 2021 08:55:35 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] phonon dispersion of alumina<br>
Message-ID:<br>
<<a href="mailto:CAPMgbCuOR0gx_Ftk1jNxRjNBeVFA_pVu1%2BiosJs4rfM6g26L4A@mail.gmail.com" target="_blank">CAPMgbCuOR0gx_Ftk1jNxRjNBeVFA_pVu1+iosJs4rfM6g26L4A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Mon, Apr 12, 2021 at 1:33 PM Jakob Kraus <<br>
<a href="mailto:jakob.kraus@physik.tu-freiberg.de" target="_blank">jakob.kraus@physik.tu-freiberg.de</a>> wrote:<br>
<br>
Error in routine davcio (30):<br>
> error writing file "./_ph0/alumina.ebar1"<br>
><br>
<br>
can't reproduce your problem. Verify that you have writing permissions and<br>
enough disk space.<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Message: 7<br>
Date: Tue, 13 Apr 2021 12:26:49 +0530<br>
From: Pooja Vyas <<a href="mailto:poojavyas595@gmail.com" target="_blank">poojavyas595@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Convergence not achieved after 100 iterations<br>
Message-ID:<br>
<<a href="mailto:CA%2BEPednKv-XKrrFJyzedJQKZM4nAeBZza6NfW5n354f3dcm-ig@mail.gmail.com" target="_blank">CA+EPednKv-XKrrFJyzedJQKZM4nAeBZza6NfW5n354f3dcm-ig@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear users,<br>
I'm trying to do scf calculation of teragonal I4/mcm CaSiO3. Following is<br>
my input. The parameters A and C as well as atomic positions are taken from<br>
materials project <a href="https://materialsproject.org/materials/mp-3387/" rel="noreferrer" target="_blank">https://materialsproject.org/materials/mp-3387/</a> .<br>
However, energy doesn't converge after 100 iterations.<br>
<br>
&control<br>
calculation = 'scf',<br>
prefix = '5.115_5.115_2_40'<br>
tprnfor=.true.<br>
tstress=.true.<br>
outdir = '/home/nkb/QE/qe6.5/PW/examples/example01/CaSiO3_tetragonal/'<br>
pseudo_dir = '/home/nkb/QE/qe6.5/pseudo/'<br>
/<br>
&system<br>
ibrav = 7,<br>
A=5.115<br>
C=5.115<br>
nat = 10,<br>
ntyp = 3,<br>
ecutwfc = 40,<br>
/<br>
&electrons<br>
diagonalization='david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-12<br>
/<br>
<br>
ATOMIC_SPECIES<br>
<br>
Ca 40.078 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF<br>
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Ca 0.250 0.750 0.500<br>
Ca 0.750 0.250 0.500<br>
Si 0.000 0.000 0.000<br>
Si 0.500 0.500 0.000<br>
O 0.222 0.722 0.9441<br>
O 0.250 0.250 0.000<br>
O 0.278 0.222 0.500<br>
O 0.722 0.778 0.500<br>
O 0.750 0.750 0.000<br>
O 0.778 0.278 0.0559<br>
<br>
K_POINTS (automatic)<br>
2 2 2 1 1 1<br>
<br>
Can anyone let me know what's wrong with my input. Any kind of help is<br>
appreciated.<br>
Thanks.<br>
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Message: 8<br>
Date: Tue, 13 Apr 2021 08:59:46 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error (#29) in NEB calculation<br>
Message-ID:<br>
<CAPMgbCvW8fhvd2ZQb7EcGzJ9=<a href="mailto:Vr0zX2Pfygk-9sUzqqC1n-9YQ@mail.gmail.com" target="_blank">Vr0zX2Pfygk-9sUzqqC1n-9YQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Mon, Apr 12, 2021 at 3:52 PM sara bagheri <<a href="mailto:sarabagheri.qe@gmail.com" target="_blank">sarabagheri.qe@gmail.com</a>><br>
wrote<br>
<br>
Can anyone tell me what the problem is?<br>
><br>
<br>
no, nobody can tell anything without trying first to reproduce the error<br>
(provided it is reproducible)<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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