[Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run
Bramha Pandey
pandey.bramha at gmail.com
Sun Oct 28 17:35:53 CET 2012
Dear All,
I was running a 'vc-cp' calculation and got the following error:::
>>> ** On entry to DGEMM parameter number 13 had an illegal value <<<<
for your kind attention, i am giving my input for 'vc-cp' run.
&control
calculation='vc-cp',
restart_mode='reset_counters',
nstep=100, iprint=50, isave=100,
dt=8.0,
ndr=92, ndw=93, >>>>>>>>>>>>>>>>>>>>>>>> ndr=92 is the previous
relax temp output by cp code sucessfully.
tprnfor=.true.,tabps=.true.,
pseudo_dir='./pseudo/',
outdir='./temp/',
/
&system
ibrav= 0, nat= 8, ntyp= 3,
ecutwfc = 60,
lda_plus_u = .true., Hubbard_U(2) = 0.92616, Hubbard_U(3) = 3.020318,
nr1b=16, nr2b=16, nr3b=16,
/
&electrons
electron_dynamics='verlet', ortho_max=30,
emass=700., emass_cutoff=3.,
/
&ions
ion_dynamics='verlet', ion_temperature='nose',
tempw=300, fnosep=6.6666,
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
&cell
CELL_PARAMETERS='from_input' ,
cell_dynamics='pr', cell_temperature='nose',
temph=300., fnoseh=8.6071, press=1.0,
/
&PRESS_AI
pvar=.true., P_in=0, P_fin=200,
/
ATOMIC_SPECIES
In 114.82 In.pz-bhs.UPF
Ga 69.723 Ga.pz-bhs.UPF
As 74.922 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
Ga 0.00 0.00 0.00
Ga 0.5 0 0.5
Ga 0 0.5 0.5
Ga 0.5 0.5 0
As 0.25 0.25 0.25
As 0.75 0.25 0.75
As 0.25 0.75 0.75
As 0.75 0.75 0.25
CELL_PARAMETERS {bohr}
10.48 0.0000000 0.00000000
0.0000000 10.48 0.00000000
0.0000000 0.0000000 10.48
Any comments are appreciable .
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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