[Pw_forum] Hello, I have some problemof QE.

Wed May 4 11:20:38 CEST 2011

Dear YHHo,

nelup and neldw are number of spin-up and spin-down electrons, respectively. The sum must yield nelec that must also be specified explicitly in this case.

I also have a look at your molecule with XCrysden, are you sure it is a molecule?

The new release, v.4.3, of the Quantum ESPRESSO distribution is available for download. I suggest you to use the newest version.

Next time please specify your question explicitly in the subject of the mail.

Best wishes,
Changru

On 4 May, 2011, at 09:33, 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
>  
>  
>  
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---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
---

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