[QE-users] Error (#29) in NEB calculation
sara bagheri
sarabagheri.qe at gmail.com
Mon Apr 12 15:52:02 CEST 2021
Hello,
I have a problem in NEB.x calculation. My input file is as follows:
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 20,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 4,
k_max = 1.5D0
k_min = 0.5D0
CI_scheme = "auto",
path_thr = 0.1D0,
first_last_opt = .true.,
minimum_image = .true.,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'neb',
outdir = 'tmp',
pseudo_dir = '/pseudo',
/
&SYSTEM
ibrav = 4,
celldm(1) = 12.260751782,
celldm(3) = 3.0825615905,
nat = 9,
ntyp = 3,
ecutwfc = 50.0,
ecutrho = 225,
occupations ='smearing',
smearing ='gaussian',
degauss =0.01,
/
&ELECTRONS
mixing_beta=0.7
conv_thr=1.0d-8
electron_maxstep=100
/
&IONS
/
ATOMIC_SPECIES
X 1 X.pbe-n-kjpaw_psl.1.0.0.UPF
Y 2 Y.pbe-spn-kjpaw_psl.1.0.0.UPF
Z 3 Z.pbe-spn-kjpaw_psl.1.0.0.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { angstrom }
X -0.0000000000 1.8866545407 7.7523092888
X -1.6101631625 4.6755389462 7.7523092888
X 1.6101631625 4.6755389462 7.7523092888
X 3.2440539230 1.8729554050 7.7406259341
Y 0.0000000000 3.7459108110 9.4066138286
Y 1.6044473778 0.9263281243 9.4077664654
Y 3.2440539230 3.7662099664 9.4077664654
Y 4.8836604682 0.9263281243 9.4077664654
Z 3.2440539230 1.8729554050 10.7787668709
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS { angstrom }
X 0.0000000000 1.8501505760 7.7123609984
X -1.6417765232 4.6937909285 7.7123609984
X 1.6417765232 4.6937909285 7.7123609984
X 3.2440539230 1.8729554050 7.7268056148
Y 0.0000000000 3.7459108110 9.3180627961
Y 1.6213362026 0.9360788919 9.3827750051
Y 3.2440539230 3.7467084312 9.3827750051
Y 4.8667716434 0.9360788919 9.3827750051
Z 0.0000000000 3.7459108110 11.4861373284
LAST_IMAGE
ATOMIC_POSITIONS { angstrom }
X 0.0125417317 1.8717262287 7.7502476656
X -1.6272333300 4.7118999482 7.7502476656
X 1.6272333300 4.6974180038 7.7381289221
X 3.2419249273 1.8717262287 7.7502476656
Y -0.0174767989 3.7478441683 9.4024638512
Y 1.6272333300 0.9394836000 9.4015449134
Y 3.2719434579 3.7478441683 9.4024638512
Y 4.8816999880 0.9596640691 9.4024638512
Z 1.6272333300 4.6974180038 10.7679378388
END_POSITIONS
K_POINTS { automatic }
8 8 1 0 0 0
END_ENGINE_INPUT
END
and I got the following error:
------------------------------ iteration 2 ------------------------------
tcpu = 7104.3 self-consistency for image 1
tcpu = 7785.2 self-consistency for image 2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_wfc (29):
cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
When I checked the address mentioned in the error, 13 files were created
(wfc1-wfc13) but wfc14 was not created.
Can anyone tell me what the problem is?
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