[QE-users] Error from calculations with NCPP+SCAN

Jibiao Li Sat, 20 Jun 2020 20:48:49 -0700

Dear All,


I am performing NEB calculations with NCPP+SCAN. I have installed libxc v.5.0 
on my computer and specified the library path in the .bashrc file (export 
LD_LIBRARY_PATH=/home/yons/codes/libxc-5.0.0/lib:$LD_LIBRARY_PATH
). However, the neb calculations still complain about libxc with the error 
below:


&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 26
&nbsp;&nbsp;&nbsp;&nbsp; from SCAN meta-GGA : error 
#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 45
&nbsp;&nbsp;&nbsp;&nbsp; from SCAN meta-GGA : error 
#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; need LibXC v.3.0.1 or later
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Please help me resolve this error. Thank you so much!



BEGIN_PATH_INPUT
&amp;PATH
&nbsp; restart_mode&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'from_scratch',
&nbsp; string_method&nbsp;&nbsp;&nbsp;&nbsp; = 'neb',
&nbsp; nstep_path&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 198,
&nbsp; 
ds&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 = 1.D0,
&nbsp; opt_scheme&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'broyden',
&nbsp; first_last_opt&nbsp;&nbsp;&nbsp; = .TRUE.,
&nbsp; num_of_images&nbsp;&nbsp;&nbsp;&nbsp; = 9,
&nbsp; 
k_max&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 
0.6D0,
&nbsp; 
k_min&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 
0.6D0,
&nbsp; CI_scheme&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&amp;CONTROL
&nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'hdw',
&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = './',
&nbsp; pseudo_dir&nbsp;&nbsp;&nbsp;&nbsp; = '/home/yons/pseudo/HGH',
/
&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ibrav = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(1) = 15.596671813,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(2) = 1.154699881261,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(3) = 2.876257,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 nat = 51,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ntyp = 3,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutwfc = 49 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutrho = 411 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 occupations = 'smearing' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 degauss = 0.05D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 vdw_corr = 'DFT-D',
&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;&nbsp; input_dft = 'scan',
/
&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
electron_maxstep = 199,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
diagonalization = 'david' ,
/
ATOMIC_SPECIES
&nbsp;&nbsp;&nbsp; O&nbsp;&nbsp; 15.999&nbsp; O.pbe-hgh.UPF 
&nbsp;&nbsp;&nbsp; H&nbsp;&nbsp; 1.0079&nbsp; H.pbe-hgh.UPF
&nbsp;&nbsp; Pd&nbsp;&nbsp; 106.40&nbsp; Pd.pbe-sp-hgh.UPF 
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom&nbsp; 
...


INTERMEDIATE_IMAGE
ATOMIC_POSITIONS angstrom&nbsp; 
...
LAST_IMAGE
ATOMIC_POSITIONS angstrom 
...

END_POSITIONS
K_POINTS automatic 
&nbsp; 2 2 1&nbsp;&nbsp; 0 0 0 
END_ENGINE_INPUT
END




Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected], [email protected]
Homepage: https://www.researchgate.net/profile/Jibiao_Li

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[QE-users] Error from calculations with NCPP+SCAN

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