[Pw_forum] Hello, I have some problemof QE.

[Giovanni Cantele]

On May 4, 2011, at 9:33 AM, yhho wrote:

> Hello,
> Because I want to calculate my molecule by cp.x, I  build the input file as espresso-4.0.3/example/example29.
> But I got many error massages like this:
>  
>  from  system_checkin      : error #         1
>       nelup out of range
> I think that's coused by my wrong setting of nelup in input file.
> But although I tried to change the value of nelup, there's still the same error when I run cp.x
>  
> The version I used QE is 4.0.3.
>  
> Here's my input file.
> Please give me some suggestions about nelup setting. Thank you very much.
>  
> &CONTROL
>   calculation = 'cp',
>   restart_mode = 'from_scratch',
>   nstep  = 5,
>   iprint = 10,
>   isave  = 10,
>   tstress = .TRUE.,
>   tprnfor = .TRUE.,
>   dt    = 10.0d0,
>   prefix = 'Glu43',
>   pseudo_dir = '$PSEUDO_DIR/',
>   outdir='$TMP_DIR/'
>  
> /
>  
> &SYSTEM
>   ibrav =0,
>   celldm(1) = 1.0D0,
>   nat =41,
>   ntyp =6,
>   ecutwfc = 30,
>   ecutrho = 300.0,
>   occupations ='smearing',
>   smearing='fd',
>   degauss =0.02,
>   nr1b=20,nr2b=20,nr3b=20
>   nspin=2,
>   nelup=6,
>   neldw=1,
> /
> &ELECTRONS
>   emass = 1000.d0,
>   emass_cutoff = 4.d0,
>   orthogonalization = 'Gram-Schmidt',
>   startingwfc = 'random',
>   ampre = 0.02,
>   n_inner = 8,
>   tcg = .true.,
>   passop=0.3,
>   maxiter = 250,
>   conv_thr=1.d-6
> /
>   ion_dynamics = 'damp',
>   ion_damping = 0.,
>   ion_positions = 'from_input',
>   greasp=1.0,
>   ion_radius(1) = 0.8d0,
>   ion_temperature = 'not_controlled',
> /
>  
> ATOMIC_SPECIES
> C  12.01  C.pbe-van_ak.UPF
> N  14.01  N.pbe-van_ak.UPF
> Fe 55.85  Fe.pbe-sp-van_ak.UPF
> Cl 35.45  Cl.pbe-n-van.UPF
> O  16.00  O.pbe-van_ak.UPF
> H  1.008  H.pbe-van_ak.UPF
> ATOMIC_POSITIONS (crystal)
> Fe   4.1641719 -0.5471554 -0.5471554
> Cl   4.5964120 -0.9816182 -1.5908458
> C   0.0000000 0.0000000 0.0000000
> C   1.2973805 0.0000000 -0.3758962
> C   1.2525726 -0.0289989 1.8170181
> C   2.1350316 -4.1256236 2.1865112
> C   2.9221888 -3.0442425 2.4078019
> C   2.8226321 -3.3447077 0.2413133
> C   6.2923254 -0.8182676 2.5823989
> C   5.2510634 -0.2023719 3.4131521
> C   5.5088329 0.0750602 4.8865937
> C   4.3333907 0.8379462 5.5071409
> C   4.5779602 1.2229945 6.9527704
> N   0.0000000 0.0000000 1.3847892
> N   2.0542695 0.0002705 0.7687871
> N   2.1102671 -4.3058679 0.8117062
> N   3.3274628 -2.5693481 1.1859156
> O   7.3914426 -1.1172282 3.0850061
> O   6.0627468 -0.9981431 1.3551644
> O   4.1575035  0.0273619 2.9063284
> O   3.6274812 1.7187097 7.6151903
> O   5.6844234 0.9906742 7.4543204
> O   6.3046402 -3.3176420 -0.4637370
> O   4.8477761 1.5314745 0.3194472
> H   -0.8142000 0.0187705 1.9653079
> H   1.6667575  0.0001924 -1.3801718
> H   1.5611887 -0.0697114 2.8404880
> H   1.6328039  -5.0405899 0.3297794
> H   3.1807154 -2.6355708 3.3623162
> H   2.9657556 -3.2174549 -0.8109516
> H   5.5447595 -0.8771014 5.3743575
> H   6.3541964 0.7303920 4.9296487
> H   3.5103975 0.1546553 5.5181216
> H   4.2582631 1.7576717 4.9649696
> H   5.4053363 -3.2956001 -0.7980536
> H   6.3150255 -3.0172862 0.4481679
> H   3.9484722 1.5535164 -0.0148694
> H   4.8581614 1.8318303 1.2313521
> H   -0.8951512 0.0338588 -0.5859376
> H   1.6443833 -4.7879056 2.8685623
> H   2.8399482 1.1827425 7.4958090
>  
> CELL_PARAMETERS {cubic}
> 20.000 0.0000 0.0000
> 0.0000 20.000 0.0000
> 0.0000 0.0000 20.000
>  
>  
> Best regards,
> YHHo, IAMS in Taiwan
>  
>  

I never used this variable, but from expresso-4.0.5/INPUT_PW.txt I read:
   Variables:      nelup, neldw

   Type:           REAL
   Description:    number of spin-up and spin-down electrons, respectively
                   Note that this fixes the final value of the magnetization.
                   The sum must yield nelec that must also be specified
                   explicitly in this case. Not valid for spin-unpolarized
                   or noncollinear calculations, only for LSDA. Obsolescent:
                   use multiplicity or tot_magnetization instead.

Now, according to the above statement:
i) you must specify nelec as well
ii) nelup+neldw=nelec
iii) this variables are obsolescent

Because nat=41, it is quite unlikely that you want to make a run in which
nelup+neldw=6+1=7 electrons!!!


Giovanni





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Giovanni Cantele, PhD
CNR-SPIN and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
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Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
                     http://www.nanomat.unina.it

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