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<div class="moz-cite-prefix">It means that variable cell relaxation
(requiring the calculation of stress) and exact exchange (implied
by hybrids such as B3LYP), two options that you are requiring,
have not been tested together. Hence the code stops.<br>
<br>
One could comment out the error and spend some time to verify by
numerical derivatives whether the stress is computed accurately
with hybrids. If so the error can actually be safely removed for
good. If not one needs to work to understand why the stress is not
implemented correctly.<br>
<br>
stefano<br>
<br>
<br>
On 01/08/2016 19:56, Muhammad Adnan Saqlain wrote:<br>
</div>
<blockquote
cite="mid:CAHULeACvxwkGYC1NfOcE--Zcq5UvcAY68m1DrA6LBNDX4nw7sQ@mail.gmail.com"
type="cite">
<p dir="ltr">If it means that I haven't tested exx, then how can I
do this? Your help will be beneficial for me </p>
<div class="gmail_quote">On Aug 1, 2016 8:48 PM, "stefano de
gironcoli" <<a moz-do-not-send="true"
href="mailto:degironc@sissa.it">degironc@sissa.it</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>in your opinion what does the following message means ?<br>
<br>
Variable cell and EXX not tested!<br>
<br>
stefano<br>
<br>
On 01/08/2016 19:43, Muhammad Adnan Saqlain wrote:<br>
</div>
<blockquote type="cite">
<p dir="ltr">Dear Users<br>
I am trying to do calculation with B3LYP functional. But
the calculation fails with the following message. Can
anyone guide me what is the problem with my input file?
I am using Q-E version 5.1</p>
<p dir="ltr">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine setup (1):<br>
Variable cell and EXX not tested!<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p dir="ltr">The input and output files are copied below.</p>
<p dir="ltr">Yours<br>
Adnan<br>
UFJF. Brazil<br>
</p>
<p dir="ltr"> Program PWSCF v.5.1 starts on 1Aug2016
at 19:43:38 </p>
<p dir="ltr"> 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 moz-do-not-send="true"
href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this
work. More details at<br>
<a moz-do-not-send="true"
href="http://www.quantum-espresso.org/quote"
target="_blank">http://www.quantum-espresso.org/quote</a></p>
<p dir="ltr"> Parallel version (MPI), running on 1
processors<br>
Waiting for input...<br>
Reading input from standard input</p>
<p dir="ltr"> Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) =
3</p>
<p dir="ltr"> IMPORTANT: XC functional enforced from
input :<br>
Exchange-correlation = B3LYP ( 7 2 9 7 0)<br>
EXX-fraction = 0.20<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
</p>
<p dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine setup (1):<br>
Variable cell and EXX not tested!<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p dir="ltr"> stopping ...<br>
<br>
</p>
<p dir="ltr"> &CONTROL<br>
title = 'MaPbI' ,<br>
calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = '/home/saqlain/tempo' ,<br>
wfcdir = '/home/saqlain/tempo' ,<br>
pseudo_dir = '/home/saqlain/psp' ,<br>
prefix = 'b3lyp' ,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 1.8897265,<br>
nat = 12,<br>
ntyp = 5,<br>
ecutwfc = 30 ,<br>
input_dft = 'b3lyp' ,<br>
ecutfock = 30 ,<br>
exxdiv_treatment = 'none' ,<br>
x_gamma_extrapolation = .false. ,<br>
nqx1 = 2 ,<br>
nqx2 = 2 ,<br>
nqx3 = 2 ,<br>
/<br>
&ELECTRONS<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
CELL_PARAMETERS alat= <br>
6.391100000 0.000000000 0.000000000 <br>
0.000000000 6.391000000 0.000000000<br>
0.000000000 0.000000000 6.391000000 <br>
ATOMIC_SPECIES<br>
C 12.00000 C.pbe-hgh.UPF <br>
H 1.00000 H.pbe-hgh.UPF <br>
N 15.00000 N.pbe-hgh.UPF <br>
I 126.90000 I.pbe-hgh.UPF <br>
Pb 207.20000 Pb.pbe-hgh.UPF <br>
ATOMIC_POSITIONS crystal <br>
C 0.896053903 1.000124744 0.934082115 <br>
N 0.119804636 0.999863288 0.058181116 <br>
H 0.937345620 0.999695829 0.748370409 <br>
H 0.799554798 0.156849645 -0.016203199 <br>
H 0.798883994 0.843945375 -0.015707472 <br>
H 0.219605556 0.147727227 1.019355377 <br>
H 0.219120381 0.851635765 1.019612084 <br>
H 0.092961080 0.000086678 0.236019109 <br>
Pb 0.477515986 0.499755922 0.509811694 <br>
I 0.472000642 0.499929924 1.007352400 <br>
I 0.468589951 -0.000214927 0.518553720 <br>
I 0.976543471 0.499902535 0.476360639 <br>
K_POINTS automatic <br>
2 2 2 1 1 1 <br>
</p>
<p dir="ltr">-- <br>
Best Regards<br>
Muhammad Adnan Saqlain</p>
<br>
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