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.
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.
stefano
On 01/08/2016 19:56, Muhammad Adnan Saqlain wrote:
If it means that I haven't tested exx, then how can I do this? Your
help will be beneficial for me
On Aug 1, 2016 8:48 PM, "stefano de gironcoli" <[email protected]
<mailto:[email protected]>> wrote:
in your opinion what does the following message means ?
Variable cell and EXX not tested!
stefano
On 01/08/2016 19:43, Muhammad Adnan Saqlain wrote:
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
_______________________________________________
Pw_forum mailing list
[email protected] <mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected] <mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
