[Pw_forum] can you help me?

[Eyvaz Isaev]

Hi, 

Did you start your phonon calculation after scf-step?

Bests,
Eyvaz.  

--- Diego Moreno <diegovmorenor at gmail.com> wrote:

> Dear espresso users:
> I compiled espresso v2.1.4 with ifc 8.0 and mkl721
> and all examples is 
> "done", During my phonons calculations for tungsten
> bcc crash with message:
> en bash 
> q=0.00,1.00,0.00...forrtl: severe (24): end-of-file
> during read, unit -5, 
> file Internal List-Directed Read
> Image PC Routine Line Source
> pw.x 08572B88 Unknown Unknown Unknown
> pw.x 085723EC Unknown Unknown Unknown
> pw.x 0853BE4D Unknown Unknown Unknown
> pw.x 08500388 Unknown Unknown Unknown
> pw.x 0850082B Unknown Unknown Unknown
> pw.x 08513F68 Unknown Unknown Unknown
> pw.x 0818AFA3 Unknown Unknown Unknown
> pw.x 0818AE94 Unknown Unknown Unknown
> pw.x 080C7AF2 Unknown Unknown Unknown
> pw.x 080C4CF0 Unknown Unknown Unknown
> pw.x 0804EE46 Unknown Unknown Unknown
> pw.x 0804ECB8 Unknown Unknown Unknown
> libc.so.6 40495974 Unknown Unknown Unknown
> pw.x 0804EB71 Unknown Unknown Unknown
> 
> and my input is :
> 
> &control
> calculation='phonon'
> restart_mode='from_scratch',
> prefix='W',
> pseudo_dir =
> '/home/diego/ESPRESSO/Software/Pseudopotenciales/',
> outdir='/scratch/'
> /
> &system 
> ibrav= 0, celldm(1) =5.4691, nat= 2, ntyp= 2,
> ecutwfc =18.0, occupations='smearing',
> smearing='methfessel-paxton',
> degauss=0.05
> /
> &electrons
> mixing_beta = 0.7,
> conv_thr = 1.0d-8
> /
> &phonon
> xqq(1) = 0.00, xqq(2) = 1.00, xqq(3) = 0.00
> /
> ATOMIC_SPECIES
> W 183.84 W.pz-bhs.UPF
> CELL_PARAMETERS 
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
> ATOMIC_POSITIONS 
> W 0.0 0.0 0.0
> W 0.5 0.5 0.5
> K_POINTS 
> 28
> 0.0 0.0 0.0 1.0
> 0.0 0.0 0.1 1.0
> 0.0 0.0 0.2 1.0
> 0.0 0.0 0.3 1.0
> 0.0 0.0 0.4 1.0
> 0.0 0.0 0.5 1.0
> 0.0 0.0 0.6 1.0
> 0.0 0.0 0.7 1.0
> 0.0 0.0 0.8 1.0
> 0.0 0.0 0.9 1.0
> 0.0 0.0 1.0 1.0
> 0.0 0.0 0.0 1.0
> 0.0 0.1 0.1 1.0
> 0.0 0.2 0.2 1.0
> 0.0 0.3 0.3 1.0
> 0.0 0.4 0.4 1.0
> 0.0 0.5 0.5 1.0
> 0.0 0.6 0.6 1.0
> 0.0 0.7 0.7 1.0
> 0.0 0.8 0.8 1.0
> 0.0 0.9 0.9 1.0
> 0.0 1.0 1.0 1.0
> 0.0 0.0 0.0 1.0
> 0.1 0.1 0.1 1.0
> 0.2 0.2 0.2 1.0
> 0.3 0.3 0.3 1.0
> 0.4 0.4 0.4 1.0
> 0.5 0.5 0.5 1.0
> 
> and for ph.x is 
> fonones para W
> &inputph
> tr2_ph=1.0d-12,
> prefix='W',
> amass(1)=183.84,
> outdir='/scratch',
> fildyn='dyn.0.00,1.00,0.00'
> /
> 
> thanks for help me 
> 
> Diego Moreno
> 


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