[Pw_forum] Variable cell and EXX not tested
Muhammad Adnan Saqlain
adnansaqlain at gmail.com
Mon Aug 1 16:49:49 CEST 2016
Dear Users
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine setup (1):
Variable cell and EXX not tested!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input and output files are copied below.
Yours
Adnan
UFJF. Brazil
Program PWSCF v.5.1 starts on 1Aug2016 at 19:43:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = B3LYP ( 7 2 9 7 0)
EXX-fraction = 0.20
Any further DFT definition will be discarded
Please, verify this is what you really want
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine setup (1):
Variable cell and EXX not tested!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
&CONTROL
title = 'MaPbI' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/saqlain/tempo' ,
wfcdir = '/home/saqlain/tempo' ,
pseudo_dir = '/home/saqlain/psp' ,
prefix = 'b3lyp' ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897265,
nat = 12,
ntyp = 5,
ecutwfc = 30 ,
input_dft = 'b3lyp' ,
ecutfock = 30 ,
exxdiv_treatment = 'none' ,
x_gamma_extrapolation = .false. ,
nqx1 = 2 ,
nqx2 = 2 ,
nqx3 = 2 ,
/
&ELECTRONS
/
&IONS
/
&CELL
/
CELL_PARAMETERS alat=
6.391100000 0.000000000 0.000000000
0.000000000 6.391000000 0.000000000
0.000000000 0.000000000 6.391000000
ATOMIC_SPECIES
C 12.00000 C.pbe-hgh.UPF
H 1.00000 H.pbe-hgh.UPF
N 15.00000 N.pbe-hgh.UPF
I 126.90000 I.pbe-hgh.UPF
Pb 207.20000 Pb.pbe-hgh.UPF
ATOMIC_POSITIONS crystal
C 0.896053903 1.000124744 0.934082115
N 0.119804636 0.999863288 0.058181116
H 0.937345620 0.999695829 0.748370409
H 0.799554798 0.156849645 -0.016203199
H 0.798883994 0.843945375 -0.015707472
H 0.219605556 0.147727227 1.019355377
H 0.219120381 0.851635765 1.019612084
H 0.092961080 0.000086678 0.236019109
Pb 0.477515986 0.499755922 0.509811694
I 0.472000642 0.499929924 1.007352400
I 0.468589951 -0.000214927 0.518553720
I 0.976543471 0.499902535 0.476360639
K_POINTS automatic
2 2 2 1 1 1
--
Best Regards
Muhammad Adnan Saqlain
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