[Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run

[Filippo Spiga]

Dear Bramha,

can you tell us how did you run the calculation? Serial or parallel? With or without OpenMP? How many MPI processes? How many OpenMP threads?

Cheers,
Filippo

On Oct 28, 2012, at 5:35 PM, Bramha Pandey <pandey.bramha at gmail.com> wrote:
> 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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--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.me ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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