[Pw_forum] Error ortho went bananas
dkartik
dkartik at iitk.ac.in
Thu Jun 15 13:51:52 CEST 2017
Hello everyone
I am getting an error ortho went bananas while running the following
code. As it was discussed in various pw forums we can get rid of this
problem by reducing dt or increasing ortho_max. But none of them helped.
Any small hint or help is welcomed.
Thanks
Kartikeya Dixit
Ph.D Scholar
IIT Kanpur, India
&control
calculation='cp',
restart_mode='from_scratch',
nstep=10, iprint=20, isave=20,
dt=2,
ndr=90, ndw=91,
pseudo_dir='/home/bmrl/qe-6.0/pseudo/',
outdir='/home/bmrl/qe-6.0/tempdir/',
/
&system
ibrav=2, celldm(1)=14, celldm(2)=14, celldm(3)=14,
nat=96, ntyp=2, nbnd=256, nspin=1,
ecutwfc=20.0, ecutrho=80.0,
nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,
/
&electrons
electron_dynamics='damp', electron_damping=0.0002,
startingwfc='random', ampre=0.01,
emass=700., emass_cutoff=3.,
orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20
/
&ions
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
ATOMIC_SPECIES
O 16.00 O.pbe-hgh.UPF
Si 28.00 Si.pbe-hgh.UPF
ATOMIC_POSITIONS angstrom
Si 9.97400 6.18200 10.09600
O 10.73300 7.57300 9.81000
O 9.21500 4.79100 10.38200
Si 1.58400 4.73800 1.98600
O 2.69700 3.91500 2.80700
O 0.47000 5.56200 1.16400
Si 8.91900 7.87100 14.01700
O 10.26400 8.75600 14.02000
O 7.57400 6.98600 14.01400
Si 14.02300 5.59500 12.09600
O 13.94600 6.40800 13.48400
O 14.10000 4.78300 10.70700
Si 0.28400 1.63200 13.19600
O 0.16300 3.02000 14.00300
O 0.40500 0.24400 12.38800
Si 8.04100 13.89100 4.94300
O 9.64300 13.73600 4.88500
O 6.43900 14.04500 5.00000
Si 9.73700 7.14700 5.54700
O 9.33100 5.60800 5.78500
O 10.14400 8.68800 5.30900
Si 11.01100 14.02700 9.05600
O 9.51100 14.01600 9.64300
O 12.51100 14.03700 8.46900
Si 12.27100 0.49400 4.99400
O 11.35400 0.99800 3.77000
O 13.18800 -0.00900 6.21900
Si 3.33100 6.05100 13.38200
O 2.64900 7.36400 14.01800
O 4.01200 4.73700 12.74600
Si 13.93200 12.22900 12.33800
O 13.83300 10.64200 12.08500
O 14.03100 13.81700 12.59100
Si 2.91700 13.62900 2.13900
O 1.69600 14.02100 3.11200
O 4.13900 13.23700 1.16500
Si 7.59600 0.62100 0.30500
O 6.02600 0.78500 0.61900
O 9.16800 0.45700 -0.01000
Si 3.33900 0.25800 5.24900
O 1.81800 0.51400 5.71000
O 4.86100 0.00100 4.78900
Si 14.02000 10.49300 6.34600
O 14.02100 9.51000 7.62100
O 14.01900 11.47600 5.07000
Si 6.18400 0.91400 12.58900
O 5.02200 -0.02300 11.98700
O 7.34700 1.85300 13.19100
Si 6.34900 9.75100 9.83900
O 5.28500 9.24600 10.93600
O 7.41500 10.25600 8.74100
Si 13.06000 5.56100 -0.00200
O 12.77900 7.14600 -0.03800
O 13.34100 3.97600 0.03500
Si 12.87400 0.93700 12.45700
O 11.74500 1.91000 13.06600
O 14.00300 -0.03600 11.84700
Si 4.04900 14.00800 11.77600
O 2.87100 14.02300 12.87400
O 5.22700 13.99200 10.67800
Si 11.31800 13.24000 0.74600
O 9.92000 14.00000 0.50200
O 12.71700 12.47900 0.99000
Si 8.54500 12.84000 14.01100
O 7.22000 11.92600 14.00200
O 9.87100 13.75500 14.02000
Si 2.13000 9.49300 -0.02700
O 0.81400 10.42000 -0.01200
O 3.44700 8.56600 -0.04200
Si 14.00400 5.49500 5.24400
O 14.00700 6.68000 4.15400
O 14.00200 4.30900 6.33500
Si 8.62100 5.94100 0.74100
O 8.19700 7.28700 -0.03400
O 9.04500 4.59400 1.51700
Si 8.90000 0.81000 8.34400
O 8.38300 1.48600 6.97800
O 9.41800 0.13300 9.71200
Si 2.95300 12.25800 7.00200
O 3.65700 10.88400 6.54300
O 2.24900 13.63200 7.46100
Si 6.06100 8.81700 3.48800
O 6.74400 10.16900 2.94200
O 5.37800 7.46500 4.03600
Si 5.05800 4.28800 8.36900
O 4.52600 2.79300 8.64300
O 5.59100 5.78300 8.09600
Si -0.01500 8.64000 4.81700
O -0.05300 10.16100 4.29200
O 0.02400 7.11700 5.34200
Si -0.01200 10.62300 11.37400
O -0.00700 10.54000 9.76600
O -0.01700 10.70600 12.98200
Si 0.67400 4.90100 9.33300
O 0.01000 3.44100 9.19400
O 1.33900 6.36200 9.47200
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