[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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