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Dear all,<br>
<br>
I am trying to run a CP simulation (cp.x) of a molecule in contact
with a small metallic cluster of atoms.<br>
<br>
<br>
First here is the input file of my test job:<br>
<br>
<font color="#3366ff">&CONTROL<br>
title = 'MD',<br>
calculation = 'cp',<br>
dt = 20.d0,<br>
isave = 5,<br>
nstep = 10,<br>
etot_conv_thr = 5.d-7,<br>
prefix = 'test',<br>
pseudo_dir = '/opt/espresso-4.3.1/pseudo',<br>
restart_mode = 'from_scratch',<br>
verbosity = 'high',<br>
iprint = 1<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 34.015084,<br>
nat = 4,<br>
ntyp = 2,<br>
ecutwfc = 25.,<br>
ecutrho = 200.,<br>
occupations = 'ensemble',<br>
smearing = 'fd',<br>
degauss = 0.02,<br>
input_dft = 'PBE',<br>
nbnd = 30,<br>
assume_isolated = 'makov-payne'<br>
/<br>
&ELECTRONS<br>
conv_thr = 5.d-7,<br>
mixing_beta = 0.4d0,<br>
startingwfc = 'random',<br>
tcg = .TRUE.,<br>
electron_velocities = 'zero',<br>
electron_temperature = 'nose',<br>
fnosee = 300.,<br>
ekincw = 0.001,<br>
orthogonalization = 'Gram-Schmidt'<br>
/<br>
&IONS<br>
ion_dynamics = 'verlet',<br>
ion_temperature = 'nose',<br>
ion_velocities = 'random',<br>
remove_rigid_rot = .TRUE.,<br>
tempw = 623.d0,<br>
ndega = -6,<br>
nhpcl = 1,<br>
fnosep = 24.,<br>
/<br>
ATOMIC_SPECIES<br>
Ag 107.8682 Ag.pbe-d-rrkjus.UPF<br>
N 14.0067 N.pbe-rrkjus.UPF<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Ag 6.467294548 12.585619859 10.268802850<br>
Ag 6.293658753 10.453834050 12.214668134<br>
N 4.165456080 10.433924294 8.842653616<br>
N 3.807795851 10.451920023 9.956290174<br>
<br>
CELL_PARAMETERS {cubic}<br>
1. 0. 0.<br>
0. 1. 0.<br>
0. 0. 1.<br>
</font><br>
<br>
<br>
If I run the above input file, I get the following error message:<br>
<br>
<font color="#3366ff">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from ions_print_info : error # 1<br>
tcap and tnosep both true<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</font><br>
What is the meaning of the variables tcap and tnosep? <br>
<br>
It seems they are not adjustable variables through the input file
since they are not referenced in the manual. Indeed, if I set
tcap=.false. in the input file I get the following:<br>
<br>
<br>
<font color="#3366ff">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_namelists : error # 19<br>
reading namelist ions <br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</font><br>
So, is there any contradiction in my input file?<br>
<br>
<br>
Thank you for your help<br>
<br>
Best regards<br>
Pascal<br>
<br>
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