Re: [SIESTA-L] Severe Error

2009-06-02 Thread Eric Perim
Just realized the problem, for some reason the program was not calculating
my primitive cell correctly, but now I used the LatticeVectors block and it
was fixed.

Thanks for the help

2009/5/31 Edan Scriven e...@physics.uq.edu.au

 I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies
 block. Try removing the last two things in each line, i.e.

 instead of

   58.594000   47.2540000.793000   3 N  1


 use

   58.594000   47.2540000.793000   3




 Edan.

 On 30/05/2009, at 7:45 AM, Eric Perim wrote:
 snipped




-- 
==
Eric Perim Martins
Universidade Estadual de Campinas - UNICAMP
Instituto de Física Gleb Wataghin - IFGW
Grupo de Sólidos Orgânicos e Novos Materiais - GSONM
Departamento de Física Aplicada (DFA) - Sala 19
Campinas - São Paulo - Brasil
CEP 13083-970
Telefone: (19)3521-0289 - Ramal 10289
MSN: pe...@nextwave.com.br
==


Re: [SIESTA-L] Severe Error

2009-05-31 Thread Edan Scriven
I'm guessing the problem lies in your  
AtomicCoordinatesAndAtomicSpecies block. Try removing the last two  
things in each line, i.e.


instead of

   58.594000   47.2540000.793000   3 N  1


use

   58.594000   47.2540000.793000   3




Edan.

On 30/05/2009, at 7:45 AM, Eric Perim wrote:
snipped


Re: [SIESTA-L] Severe Error

2009-05-29 Thread Marcos Verissimo Alves
Only with a more detailed description of the whole thing. Please send the
input file so we can have a better look.

Cheers,

Marcos


Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Eric Perim
 Hi all,

 I am trying to carry geometry optimization simulations on Siesta, but
 whenever I start the calculations are aborted and I get the following
 message:

 redata: Electronic Temperature   = 0.0019  Ry
 redata: Fix the spin of the system   = F
 forrtl: severe (64): input conversion error, unit -5, file Internal
 Formatted Read
 Image  PCRoutineLine
 Source

 Anyone can help me get over this problem?

 Thanks in advance

 --
 ==
 Eric Perim Martins
 Universidade Estadual de Campinas - UNICAMP
 Instituto de Física Gleb Wataghin - IFGW
 Grupo de Sólidos Orgânicos e Novos Materiais - GSONM
 Departamento de Física Aplicada (DFA) - Sala 19
 Campinas - São Paulo - Brasil
 CEP 13083-970
 Telefone: (19)3521-0289 - Ramal 10289
 MSN: pe...@nextwave.com.br
 ==



-- 
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
Université Catholique de Louvain
1 Place Croix du Sud, B-1348
Louvain-la-Neuve
Belgique

--

Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.

Free translation:

Gort, Google is your friend. Google is your friend. Google is your friend.


Re: [SIESTA-L] Severe Error

2009-05-29 Thread Eric Perim
I just changed the maximum number o CG steps and the error stopped, but now
I am getting a Segmentation Error message as soon as it try to start the
geometry optimization. I get it whether  I try to use the mkl-serial or the
mkl-openmp version.

My input is as follows:


systemnameNeutral ZigZag Scroll
systemlabel   zigscrollneutral
NumberOfSpecies   3
NumberOfAtoms 106

%block ChemicalSpeciesLabel
 1  1  H
 2  5  B  # Species index, atomic number, species label
 3  7  N
%endblock ChemicalSpeciesLabel

%block Ps.lmax
 H   2
 B   2
 N   2
%endblock Ps.lmax

XC.functional LDA
XC.authors PZ

PAO.EnergyShift 0.02 Ry #default 0.02 Ry
PAO.SplitNorm   0.15# default 0.15 and range 0.05 to 0.5

# SCF options
SolutionMethod Diagon# OrderN or Diagon

MaxSCFIterations 300 # Maximum number of SCF iter
DM.NumberPulay 3 # Pulay convergence accelarator
DM.MixingWeight 0.01 # Default 0.25
DM.Tolerance 0.0001  # Tolerance of Density Matrix Default 1E-4
MeshCutoff 100 Ry# Default 100 Ry

NetCharge 0.0
SpinPolarized false

PAO.BasisSize DZP

LatticeConstant 1.0 Ang
LatticeParameters   100. 100. 4.33 90. 90. 90.
#AtomicCoordinatesOrigin   0.000 0.000 0.000

%block kgrid_Monkhorst_Pack
  1  0  0 0.0
  0  1  0 0.0
  0  0 12 0.0
%endblock kgrid_Monkhorst_Pack

%block LocalDensityOfStates
-10.00 10.00 eV
%endblock LocalDensityOfStates


AtomicCoordinatesFormat Ang
AtomCoorFormatOut   Ang

%block AtomicCoordinatesAndAtomicSpecies
   58.594000   47.2540000.793000   3 N  1
   58.567000   46.0270001.537000   2 B  2
   58.595000   46.0310002.941000   3 N  3
   58.60   47.2590003.681000   2 B  4
   58.449000   49.750.795000   3 N  5
   58.565000   48.5070001.515000   2 B  6
   58.566000   48.5090002.961000   3 N  7
   58.448000   49.7510003.681000   2 B  8
   57.861000   52.1730000.796000   3 N  9
   58.22   50.9770001.517000   2 B 10
   58.221000   50.9780002.96   3 N 11
   57.86   52.1720003.681000   2 B 12
   56.665000   54.3560000.796000   3 N 13
   57.347000   53.311.516000   2 B 14
   57.348000   53.3110002.96   3 N 15
   56.664000   54.3560003.68   2 B 16
   54.801000   56.0050000.796000   3 N 17
   55.808000   55.2660001.516000   2 B 18
   55.809000   55.2670002.96   3 N 19
   54.80   56.0040003.68   2 B 20
   52.463000   56.860.797000   3 N 21
   53.672000   56.5420001.516000   2 B 22
   53.672000   56.5430002.961000   3 N 23
   52.463000   56.8590003.681000   2 B 24
   49.975000   56.8020000.797000   3 N 25
   51.216000   56.9460001.517000   2 B 26
   51.216000   56.9470002.961000   3 N 27
   49.975000   56.8010003.681000   2 B 28
   47.671000   55.8570000.798000   3 N 29
   48.781000   56.4320001.517000   2 B 30
   48.78   56.4330002.962000   3 N 31
   47.672000   55.8560003.682000   2 B 32
   45.834000   54.1750000.798000   3 N 33
   46.681000   55.0940001.518000   2 B 34
   46.68   55.0950002.962000   3 N 35
   45.834000   54.1750003.682000   2 B 36
   44.647000   51.9840000.799000   3 N 37
   45.152000   53.1280001.518000   2 B 38
   45.152000   53.1280002.962000   3 N 39
   44.648000   51.9840003.683000   2 B 40
   44.195000   49.5340000.799000   3 N 41
   44.329000   50.7760001.519000   2 B 42
   44.328000   50.7760002.963000   3 N 43
   44.196000   49.5340003.683000   2 B 44
   44.475000   47.0560000.799000   3 N 45
   44.247000   48.2850001.52   2 B 46
   44.247000   48.2850002.963000   3 N 47
   44.476000   47.0570003.684000   2 B 48
   45.426000   44.7510000.80   3 N 49
   44.873000   45.8720001.52   2 B 50
   44.872000   45.8710002.964000   3 N 51
   45.426000   44.7510003.684000   2 B 52
   46.947000   42.7750000.80   3 N 53
   46.123000   43.7140001.521000   2 B 54
   46.122000   43.7140002.964000   3 N 55
   46.948000   42.7760003.685000   2 B 56
   48.921000   41.250.801000   3 N 57
   47.886000   41.9510001.521000   2 B 58
   47.886000   41.952.964000   3 N 59
   48.921000   41.2510003.685000   2 B 60
   51.213000   40.2670000.801000   3 N 61
   50.036000   40.6870001.521000   2 B 62
   50.036000   40.6860002.965000   3 N 63
   51.213000   40.2670003.686000   2 B 64
   53.678000   39.890.801000   3 N 65
   52.434000   40.001.522000   2 B 66
   52.434000   40.002.965000   3 N 67
   53.678000   39.8910003.686000   2 B 68
   56.157000   40.160.802000   3 N 69
   54.927000   39.9430001.522000   2 B 70
   54.927000