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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Title: Signature text

Dear Emmanuel,

thank you for the response. Please find here some more precisions.

a) The system I simulating is a beta sheet structure of polyalanine (polymer chain not an isolated molecule) therefore there are periodic boundary conditions. The 0.5 0.5 0.5 k-points gives excellent result compared to Gamma.
b) The same input but with FHI potentials (Norm concerving not PAW ones) works.
c) The parallelization I want to use is only on bands.
d) The same input (with PAW) one one core runs and easily on one core (the parallel one doesn't run)
e)  I am using ABINIT 5.8.3

Thank you for your kind support.

Xenophon

Xenophon Krokidis, PhD
Scienomics
T: + 33 (0)1 40 07 56 60
F: + 33 (0)1 71 19 75 83
M: + 33 (0)6 76 68 06 47

Emmanuel Arras wrote:

4A69752F.8020602@cea.fr" type="cite"> Hi,
First there is a tab after nband, and abinit doesn't like that.

Then I'm guessing the computation is to heavy to be performed on only one core, and that is why nothing happens. Indeed, you are talking about parallel calculation, and since you don't have any k-points I guess you are talking band / fft parallelisation. In that case you must put paral_kgb 1 to activate band parallelisation (since abinit 5.6 I'd say, but I'm not sure). You must then specify npband, npfft, npkpt (see http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varpar.html#paral_kgb)


Two pther things :
- I guess you are computing a molecule, and I guess you want to compute only the gamma point, so you should had shiftk 0 0 0 because default is 0.5 0.5 0.5
- if you want to perform the computation for the isolated molecule, i'd say your box is to small, and you don't need optcell, but that may not be your aim.


Emmanuel ARRAS



xenophon.krokidis@scienomics.com a écrit :

sympa.1248391873.25447.351@abinit.org" type="cite">

Dear All,

I am trying to perform a PAW calculation with the setup given below. However,
there is no any SCF step printed out and the calculation seems to run (several
wfoptalg values were tried such as 1, 11). Any ideas ?

Thank you in advance for the kind help. Xenophon

 nbdblock 6
 wfoptalg=1
 strprecon 0.1
 acell 5.0557 6.9684 6.1975 Angstr
 angdeg 90.1725 89.9883 55.884
 chkprim 0
 ecut 15 Hartree
 ecutsm 0.5 Hartree
 pawecutdg 45 Hartree
 ionmov 2
 ntime 200
 tolmxf 0.00005
 nkpt 0
 kptopt 1
 ngkpt 1 1 1
 nstep 50
 ixc 11
 nband	30
 nsppol 1
 natom 20
 nsym 1
 symrel 1 0 0  0 1 0  0 0 1
 ntypat 4
 occopt 1
 strtarget 0 0 0 0 0 0
 dilatmx 1.1
 optcell 2
 prtden 1
 toldff 0.000001
 typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4
 xred 0.514506 0.517578 0.337544
 0.354529 0.65856 0.149121
 0.543363 0.523401 0.948735
 0.429453 0.418779 0.837167
 0.589942 0.278259 0.647364
 0.401054 0.412616 0.448164
 0.321035 0.887354 0.165817
 0.625195 0.0490203 0.661742
 0.792921 0.505765 0.898215
 0.152579 0.428644 0.397331
 0.722061 0.497055 0.381453
 0.220395 0.441001 0.880055
 0.819528 0.25585 0.644386
 0.554285 0.85897 0.171695
 0.192376 0.999226 0.0304452
 0.191765 0.978743 0.310754
 0.753587 0.958288 0.80614
 0.392761 0.076104 0.666813
 0.756119 0.937023 0.526133
 0.124522 0.681636 0.145734
 znucl 7 6 8 1

  

-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
  

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