[QE-users] Calculations with van der Waals correction stopped with an error

Jibiao Li Thu, 08 Apr 2021 01:37:40 -0700

Hi, All


My NEB calculations with the the parameters below go smoothly

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; vdw_corr 
= 'grimme-d2' ,

but when I tried to perform NEB calculations with the following parameters

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; vdw_corr 
= 'grimme-d3' ,
but the program stopped and gave the error below. The input file is listed. How 
should I resolve this problem?





&nbsp;&nbsp; &nbsp; Program NEB v.6.7MaX starts on&nbsp; 8Apr2021 at 16:15:41 

&nbsp;&nbsp; &nbsp; This program is part of the open-source Quantum ESPRESSO 
suite
&nbsp;&nbsp; &nbsp; for quantum simulation of materials; please cite
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 21 395502 (2009);
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 29 465901 (2017);
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; URL 
http://www.quantum-espresso.org";, 
&nbsp;&nbsp; &nbsp; in publications or presentations arising from this work. 
More details at
&nbsp;&nbsp; &nbsp; http://www.quantum-espresso.org/quote

&nbsp;&nbsp; &nbsp; Parallel version (MPI), running on&nbsp; &nbsp; 24 
processors

&nbsp;&nbsp; &nbsp; MPI processes distributed on&nbsp;&nbsp; &nbsp; 1 nodes
&nbsp;&nbsp; &nbsp; R &amp; G space division:&nbsp; proc/nbgrp/npool/nimage 
=&nbsp;&nbsp;&nbsp; &nbsp; 24

&nbsp;&nbsp; &nbsp; parsing_file_name: hdw.neb.inp
&nbsp;&nbsp; &nbsp; Reading input from pw_1.in
&nbsp;&nbsp; &nbsp; file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)&nbsp; 2P 
renormalized
&nbsp;&nbsp; &nbsp; file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s)&nbsp; 1S 
renormalized
&nbsp;&nbsp; &nbsp; file Pd.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)&nbsp; 5S 
4D renormalized

&nbsp;&nbsp; &nbsp; IMPORTANT: XC functional enforced from input :
&nbsp;&nbsp; &nbsp; Exchange-correlation= SLA+PW+OBK8+P86
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ( &nbsp; 1 &nbsp; 4&nbsp; 23 &nbsp; 1 &nbsp; 0 &nbsp; 0 &nbsp; 0)
&nbsp;&nbsp; &nbsp; Any further DFT definition will be discarded
&nbsp;&nbsp; &nbsp; Please, verify this is what you really want


&nbsp;&nbsp; &nbsp; --------------------------------------------
&nbsp;&nbsp; &nbsp; Parameters for DFT-D3 Dispersion Correction:
&nbsp;&nbsp; &nbsp; --------------------------------------------
&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; Reference C6 values for interpolation: 

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; atom &nbsp; Coordination number 
&nbsp; C6
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.912&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.05
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 15.18
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 31.01
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.993&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 25.63
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.989&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 20.74
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 1217.01
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.863&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 573.90
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.710&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 531.75

&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; Values used:

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; atom &nbsp; Coordination 
number&nbsp; R0_AB[au]&nbsp; C6&nbsp;&nbsp;&nbsp; &nbsp; C8
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown
&nbsp;program stopped due to: functional name unknown




BEGIN
BEGIN_PATH_INPUT
&amp;PATH
&nbsp; restart_mode&nbsp;&nbsp;&nbsp; &nbsp; = 'from_scratch',
&nbsp; string_method&nbsp;&nbsp; &nbsp; = 'neb',
&nbsp; nstep_path&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; = 198,
&nbsp; 
ds&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; = 'broyden',
&nbsp; first_last_opt&nbsp; &nbsp; = .TRUE.,
&nbsp; num_of_images&nbsp;&nbsp; &nbsp; = 11,
&nbsp; k_max&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; 
= 0.6D0,
&nbsp; CI_scheme&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; = 'hdw',
&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; = './',
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; pseudo_dir = '/GFPS8p/shn003/pseudo' ,
/
&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; ibrav = 4,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; celldm(1) = 15.929830662,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; celldm(3) = 3.30768592,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; nat = 39,
&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; ecutwfc = 49 ,
&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; occupations = 'smearing' ,
&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; smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; input_dft = 'sla+pw+obk8+p86',
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; vdw_corr = 'grimme-d3' ,
/
&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
electron_maxstep = 299,
&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; 
diagonalization = 'david' ,
/
ATOMIC_SPECIES
&nbsp; &nbsp; O &nbsp; 15.999&nbsp; O.pbe-n-kjpaw_psl.0.1.UPF 
&nbsp; &nbsp; H &nbsp; 1.0079&nbsp; H.pbe-kjpaw_psl.0.1.UPF 
&nbsp;&nbsp; Pd &nbsp; 106.40&nbsp; Pd.pbe-n-kjpaw_psl.1.0.0.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom &nbsp;
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.7732521867&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6371760314&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 9.3289503919
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.7722698171&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0982334506&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 9.3278512343
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.1715563890&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8680942596&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 9.3464327196
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-0.0175303681&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0015594779&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8768483733
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-2.8551417192&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8682296408&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8675496435
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6035594783&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0006419052&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8717368298
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.7834297962&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8677192832&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8728695609
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4291971180&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4166870853&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8690467718
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.1976043804&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4331824206&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8747983066
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.3886481901&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4344928528&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8708652939
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.7837857999&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0188620972&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8682659097
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-0.0551097945&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8683868875&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8741603609
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8668911700&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6198018540&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8668911700&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.6222970570&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
6.4891882270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.2445941130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6198018540&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.2445941130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4334455850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4334455850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0557426420&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.8111485280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6780396980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
7.0247523180&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.8111485280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6780396980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4334455850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0557426420&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0557426420&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.8111485280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6780396980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8668911700&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.6222970570&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
6.4891882270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6198018540&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.6222970570&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
6.4891882270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.2445941130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
LAST_IMAGE
ATOMIC_POSITIONS angstrom 
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.4499239762&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6377348817&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 9.3260575484
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.4408583460&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0977051737&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 9.3250953653
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8668984993&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8680459378&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 9.3454755033
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0256278270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0192486174&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8685945671
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-2.7640583908&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8681895736&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8679430776
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6360027054&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000461678&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8719390616
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8668984993&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8685434926&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8743573252
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.3880054506&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4331683556&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8752198973
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2389485839&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4161707141&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8693749593
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4208524299&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4351327258&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8711300023
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8272497162&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0014869205&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8772505637
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0271545824&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8675853735&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 6.8731795722
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8668911700&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6198018540&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8668911700&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.6222970570&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
6.4891882270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.2445941130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6198018540&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.2445941130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4334455850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4334455850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0557426420&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.8111485280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6780396980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
7.0247523180&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.8111485280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6780396980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.4334455850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0557426420&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.0557426420&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.2148513910&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.8111485280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.4049504640&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6780396980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
4.8668911700&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.6222970570&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
-2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
6.4891882270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
5.6198018540&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
1.6222970570&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
6.4891882270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.2942745000&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
Pd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
2.8099009270&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
3.2445941130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 4.5885489990&nbsp; &nbsp; 0 
&nbsp; 0 &nbsp; 0
END_POSITIONS
K_POINTS automatic 
&nbsp; 4 4 1 &nbsp; 0 0 0 
END_ENGINE_INPUT
END

_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Calculations with van der Waals correction stopped with an error

Reply via email to