[QE-users] Davcio error - tried everything
Vishnu Chaudhari
vishnu.chaudhari at mail.mcgill.ca
Tue Mar 5 18:53:52 CET 2019
Hello,
I am unable to resolve the davcio error for my calculations. I am trying to perform a CI-NEB calculation and the code can be seen below. I have checked all the possibilities here, which are the disk is not full, the outdir is writable, the number of processors are same as for pw.x calculation and lastly the files are not corrupt. The code is as follows along with the output:
INPUT CODE:
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch' ,
string_method = 'neb' ,
nstep_path = 800 ,
ds = 1.D0 ,
opt_scheme = 'broyden' ,
num_of_images = 7 ,
CI_scheme = 'auto' ,
path_thr = 0.1D0 ,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = '2CH2_C2H4.1'
wf_Collect=.true.
pseudo_dir = "/home/vishnu20/projects/def-jkopysci/vishnu20/pseudopot"
outdir = "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/"
/
&SYSTEM
a = 1.24524e+01
b = 9.24891e+00
c = 2.21799e+01
cosac = -2.36567e-01
degauss = 2.00000e-02
ecutrho = 3.60000e+02
ecutwfc = 4.00000e+01
ibrav = -12
nat = 66
nspin = 1
ntyp = 4
occupations = "smearing"
smearing = "methfessel-paxton"
/
&ELECTRONS
conv_thr = 1.00000e-05
diagonalization = "david"
electron_maxstep = 400
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
Ga 69.72300 Ga.pbe-n-van.UPF
C 12.01070 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
O 6.894569 0.000000 14.465264 0 0 0
O 0.668345 1.541484 14.465264 0 0 0
O 6.882359 3.067763 14.447903 0 0 0
O 0.810470 4.642762 14.657022
O 6.894569 6.165937 14.465264 0 0 0
O 0.809260 7.692772 14.656420
Ga -2.268821 0.000000 13.915531 0 0 0
Ga 3.957402 1.541484 13.915531 0 0 0
Ga -2.268821 3.082969 13.915531 0 0 0
Ga 3.957402 4.624453 13.915531 0 0 0
Ga -2.268821 6.165937 13.915531 0 0 0
Ga 3.957402 7.707422 13.915531 0 0 0
O 2.960537 0.000000 13.622915 0 0 0
O -3.265686 1.541484 13.622915 0 0 0
O 2.960537 3.082969 13.622915 0 0 0
O -3.265686 4.624453 13.622915 0 0 0
O 2.960537 6.165937 13.622915 0 0 0
O -3.265686 7.707422 13.622915 0 0 0
Ga 1.016908 0.000000 13.294106 0 0 0
Ga 7.243131 1.541484 13.294106 0 0 0
Ga 1.016908 3.082969 13.294106 0 0 0
Ga 7.243131 4.624453 13.294106 0 0 0
Ga 1.016908 6.165937 13.294106 0 0 0
Ga 7.243131 7.707422 13.294106 0 0 0
O -0.905938 0.000000 12.599710 0 0 0
O 5.320285 1.541484 12.599710 0 0 0
O -0.905938 3.082969 12.599710 0 0 0
O 5.320285 4.624453 12.599710 0 0 0
O -0.905938 6.165937 12.599710 0 0 0
O 5.320285 7.707422 12.599710 0 0 0
O 7.401814 0.000000 11.865554 0 0 0
O 1.175591 1.541484 11.865554 0 0 0
O 7.401814 3.082969 11.865554 0 0 0
O 1.175591 4.624453 11.865554 0 0 0
O 7.401814 6.165937 11.865554 0 0 0
O 1.175591 7.707422 11.865554 0 0 0
Ga 5.478968 0.000000 11.171157 0 0 0
Ga -0.747256 1.541484 11.171157 0 0 0
Ga 5.478968 3.082969 11.171157 0 0 0
Ga -0.747256 4.624453 11.171157 0 0 0
Ga 5.478968 6.165937 11.171157 0 0 0
Ga -0.747256 7.707422 11.171157 0 0 0
O 3.535338 0.000000 10.842349 0 0 0
O 9.761561 1.541484 10.842349 0 0 0
O 3.535338 3.082969 10.842349 0 0 0
O 9.761561 4.624453 10.842349 0 0 0
O 3.535338 6.165937 10.842349 0 0 0
O 9.761561 7.707422 10.842349 0 0 0
Ga 8.764696 0.000000 10.549732 0 0 0
Ga 2.538473 1.541484 10.549732 0 0 0
Ga 8.764696 3.082969 10.549732 0 0 0
Ga 2.538473 4.624453 10.549732 0 0 0
Ga 8.764696 6.165937 10.549732 0 0 0
Ga 2.538473 7.707422 10.549732 0 0 0
O -0.398693 0.000000 10.000000 0 0 0
O 5.827530 1.541484 10.000000 0 0 0
O -0.398693 3.082969 10.000000 0 0 0
O 5.827530 4.624453 10.000000 0 0 0
O -0.398693 6.165937 10.000000 0 0 0
O 5.827530 7.707422 10.000000 0 0 0
C 1.612187 4.443305 15.711231
H 1.728069 3.410340 16.040701
H 1.796822 5.269563 16.392636
C 1.613613 7.898226 15.707480
H 1.793466 7.078531 16.397732
H 1.737723 8.934432 16.022825
LAST_IMAGE
ATOMIC_POSITIONS angstrom
O 6.894569 0.000000 14.465264 0 0 0
O 0.668345 1.541484 14.465264 0 0 0
O 6.882359 3.067763 14.447903 0 0 0
O 0.635533 4.625618 14.345673
O 6.894569 6.165937 14.465264 0 0 0
O 0.634487 7.706302 14.344744
Ga -2.268821 0.000000 13.915531 0 0 0
Ga 3.957402 1.541484 13.915531 0 0 0
Ga -2.268821 3.082969 13.915531 0 0 0
Ga 3.957402 4.624453 13.915531 0 0 0
Ga -2.268821 6.165937 13.915531 0 0 0
Ga 3.957402 7.707422 13.915531 0 0 0
O 2.960537 0.000000 13.622915 0 0 0
O -3.265686 1.541484 13.622915 0 0 0
O 2.960537 3.082969 13.622915 0 0 0
O -3.265686 4.624453 13.622915 0 0 0
O 2.960537 6.165937 13.622915 0 0 0
O -3.265686 7.707422 13.622915 0 0 0
Ga 1.016908 0.000000 13.294106 0 0 0
Ga 7.243131 1.541484 13.294106 0 0 0
Ga 1.016908 3.082969 13.294106 0 0 0
Ga 7.243131 4.624453 13.294106 0 0 0
Ga 1.016908 6.165937 13.294106 0 0 0
Ga 7.243131 7.707422 13.294106 0 0 0
O -0.905938 0.000000 12.599710 0 0 0
O 5.320285 1.541484 12.599710 0 0 0
O -0.905938 3.082969 12.599710 0 0 0
O 5.320285 4.624453 12.599710 0 0 0
O -0.905938 6.165937 12.599710 0 0 0
O 5.320285 7.707422 12.599710 0 0 0
O 7.401814 0.000000 11.865554 0 0 0
O 1.175591 1.541484 11.865554 0 0 0
O 7.401814 3.082969 11.865554 0 0 0
O 1.175591 4.624453 11.865554 0 0 0
O 7.401814 6.165937 11.865554 0 0 0
O 1.175591 7.707422 11.865554 0 0 0
Ga 5.478968 0.000000 11.171157 0 0 0
Ga -0.747256 1.541484 11.171157 0 0 0
Ga 5.478968 3.082969 11.171157 0 0 0
Ga -0.747256 4.624453 11.171157 0 0 0
Ga 5.478968 6.165937 11.171157 0 0 0
Ga -0.747256 7.707422 11.171157 0 0 0
O 3.535338 0.000000 10.842349 0 0 0
O 9.761561 1.541484 10.842349 0 0 0
O 3.535338 3.082969 10.842349 0 0 0
O 9.761561 4.624453 10.842349 0 0 0
O 3.535338 6.165937 10.842349 0 0 0
O 9.761561 7.707422 10.842349 0 0 0
Ga 8.764696 0.000000 10.549732 0 0 0
Ga 2.538473 1.541484 10.549732 0 0 0
Ga 8.764696 3.082969 10.549732 0 0 0
Ga 2.538473 4.624453 10.549732 0 0 0
Ga 8.764696 6.165937 10.549732 0 0 0
Ga 2.538473 7.707422 10.549732 0 0 0
O -0.398693 0.000000 10.000000 0 0 0
O 5.827530 1.541484 10.000000 0 0 0
O -0.398693 3.082969 10.000000 0 0 0
O 5.827530 4.624453 10.000000 0 0 0
O -0.398693 6.165937 10.000000 0 0 0
O 5.827530 7.707422 10.000000 0 0 0
C 1.094911 5.393160 18.932066
H 1.070884 4.812583 18.009234
H 1.120229 4.828557 19.864769
C 1.092165 6.723980 18.918458
H 1.119477 7.303585 19.841858
H 1.062862 7.286842 17.984053
END_POSITIONS
K_POINTS {gamma}
END_ENGINE_INPUT
END
OUTPUT CODE:
Program NEB v.6.1 (svn rev. 13369) starts on 5Mar2019 at 12:22:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 120 processors
R & G space division: proc/nbgrp/npool/nimage = 120
wavefunctions fft division: fft and procs/group = 5 24
parsing_file_name: ga2o3.in
Reading input from pw_1.in
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = 'BFGS' , ignored
Warning: card / ignored
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Reading input from pw_2.in
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = 'BFGS' , ignored
Warning: card / ignored
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
initial path length = 14.8947 bohr
initial inter-image distance = 2.4825 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 800
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.1000 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 1.4 self-consistency for image 1
tcpu = 132.6 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 253.6 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 393.5 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 543.1 self-consistency for image 5
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 722.5 self-consistency for image 6
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 879.9 self-consistency for image 7
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 14.588276 eV
activation energy (<-) = 14.992592 eV
image energy (eV) error (eV/A) frozen
1 -74101.5011634 0.103224 T
2 -74095.6215756 7.379346 F
3 -74088.1979204 15.711689 F
4 -74086.9128876 18.871993 F
5 -74091.6153398 16.823582 F
6 -74098.3388029 12.715556 F
7 -74101.9054798 0.018083 T
climbing image = 4
path length = 14.895 bohr
inter-image distance = 2.482 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 1059.3 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (10):
error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc19"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (10):
error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc20"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (10):
error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc21"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (10):
error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc5"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (10):
error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc10"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Please help me out with this error. I am struggling with it for couple of weeks now. I would sincerely appreciate any help I can get.
Thank you.
Sincerely,
Vishnu Chaudhari
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