<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 href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote">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>