[Pw_forum] Neb restart
Alexandra Davila
davila at theo-physik.uni-kiel.de
Mon Jul 3 16:47:28 CEST 2017
Dear QE-users,
I am doing a restart Neb calculation with QE v.5.4.
The input files are the followings:
neb_ad_config.path
neb.dat (with the restart)
the folder with the output files of each images (just three in this case
with the name neb_ad_config_i, i: 1,2,3)
*in files
and I run : $QEDIR/neb.x -nimage 1 --input_images 3
#
On the output file of the run is written:
/Atomic positions and unit cell read from directory: //
// .///neb_ad_config_i/neb_ad_config.save//
for each i Image. And read the file 'neb_ad_config.path'.
The problem is that in the folder of the last image three other folder
are created and the *path are written. Also the PW.out of image 2 it is
written :
/ Cannot read rho : file not found /
It is not clear to me why it creates 3 other output folders? For image 2
reads the correct positions but it doesn't find the charge density.
Probably I am writing something wrong, I hope anyone could help me.
I send the pw_1.in(in the other just the geometry and the respective
folder are changed) neb.dat.
Thanks in advance,
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&PATH
restart_mode = 'restart'
string_method = 'neb',
nstep_path = 300,
opt_scheme = 'broyden',
num_of_images = 3,
k_max = 0.3D0,
k_min = 0.2D0,
path_thr = 0.01D0,
/
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&CONTROL
prefix ='neb_ad_config',
restart_mode ='restart'
outdir ='./neb_ad_config_1/'
pseudo_dir ='/sfs/fs5/home-sh/supas331/pseudo_qe/',
tefield =.true.,
dipfield =.true.,
tprnfor =.true.,
forc_conv_thr= 1.0D-4,
/
&SYSTEM
ibrav = 0,
celldm(1) = 7.853,
nat = 73,
ntyp = 2,
ecutwfc = 30,
smearing ='mp',
degauss = 0.01,
occupations ='smearing',
edir = 3,
emaxpos= 0.70,
eamp = 0,
/
&ELECTRONS
mixing_beta=0.3,
conv_thr=1.0D-5,
startingwfc ='atomic+random',
/
&IONS
/
ATOMIC_SPECIES
Au 1.0 au_pbe_v1.uspp.F.UPF
Cl 1.0 cl_pbe_v1.4.uspp.F.UPF
CELL_PARAMETERS { alat }
2.0 2.0 0.0
2.0 -2.0 0.0
0.0 0.0 5.0
ATOMIC_POSITIONS { alat }
Au 0.000000 0.000000 0.000000 0 0 0
Au 0.500000 0.500000 0.000000 0 0 0
Au 1.000000 1.000000 0.000000 0 0 0
Au 1.500000 1.500000 0.000000 0 0 0
Au -0.500000 0.500000 0.000000 0 0 0
Au 0.000000 1.000000 0.000000 0 0 0
Au 0.500000 1.500000 0.000000 0 0 0
Au 1.000000 2.000000 0.000000 0 0 0
Au -1.000000 1.000000 0.000000 0 0 0
Au -0.500000 1.500000 0.000000 0 0 0
Au 0.000000 2.000000 0.000000 0 0 0
Au 0.500000 2.500000 0.000000 0 0 0
Au -1.500000 1.500000 0.000000 0 0 0
Au -1.000000 2.000000 0.000000 0 0 0
Au -0.500000 2.500000 0.000000 0 0 0
Au 0.000000 3.000000 0.000000 0 0 0
Au 0.000000 0.500000 0.500000 0 0 0
Au 0.500000 1.000000 0.500000 0 0 0
Au 1.000000 1.500000 0.500000 0 0 0
Au 1.500000 2.000000 0.500000 0 0 0
Au -0.500000 1.000000 0.500000 0 0 0
Au 0.000000 1.500000 0.500000 0 0 0
Au 0.500000 2.000000 0.500000 0 0 0
Au 1.000000 2.500000 0.500000 0 0 0
Au -1.000000 1.500000 0.500000 0 0 0
Au -0.500000 2.000000 0.500000 0 0 0
Au 0.000000 2.500000 0.500000 0 0 0
Au 0.500000 3.000000 0.500000 0 0 0
Au -1.500000 2.000000 0.500000 0 0 0
Au -1.000000 2.500000 0.500000 0 0 0
Au -0.500000 3.000000 0.500000 0 0 0
Au 0.000000 3.500000 0.500000 0 0 0
Au -0.002015 -0.002677 1.001449
Au 0.507829 0.499742 1.002336
Au 0.999209 1.000542 1.004718
Au 1.496940 1.504451 1.004191
Au -0.497971 0.502669 1.001441
Au 0.003061 0.995531 1.004189
Au 0.500808 1.499459 1.004716
Au 0.992169 2.000238 1.002331
Au -1.003294 0.998323 1.005014
Au -0.498226 1.491768 0.995927
Au 0.004598 1.993385 0.990745
Au 0.504897 2.506412 0.999931
Au -1.496721 1.501664 1.005025
Au -1.004918 1.993600 0.999929
Au -0.504626 2.506631 0.990750
Au -0.001786 3.008235 0.995936
Au -0.009901 0.509581 1.495298
Au 0.528046 0.973409 1.495806
Au 0.971942 1.526592 1.495817
Au 1.509896 1.990416 1.495287
Au -0.487690 0.983372 1.495802
Au -0.011815 1.515766 1.495225
Au 0.486286 2.013284 1.503700
Au 0.981082 2.508584 1.501740
Au -1.006840 1.518901 1.500953
Au -0.491819 1.993026 1.470079
Au -0.008165 2.506955 1.470090
Au 0.506830 2.981078 1.500962
Au -1.481107 1.991409 1.501745
Au -0.986291 2.486699 1.503698
Au -0.488194 2.984232 1.495227
Au -0.012311 3.516606 1.495809
Au -0.250042 2.250021 2.065890
Cl 0.250606 0.248035 1.967650
Cl 0.247685 1.227656 1.955073
Cl 1.249381 2.251956 1.967647
Cl -0.742686 1.256106 1.964536
Cl -0.791055 2.371802 2.103444
Cl 0.242689 3.243879 1.964541
Cl 0.290983 2.128249 2.103409
Cl 1.252304 1.272360 1.955069
K_POINTS automatic
4 4 1 0 0 0
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