Skip to Content.
Sympa Menu

forum - Re: [abinit-forum] nband and pseudopotential

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] nband and pseudopotential


Chronological Thread 
  • From: Hana Milani <hana.milani@yahoo.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] nband and pseudopotential
  • Date: Mon, 22 Dec 2008 06:10:17 -0800 (PST)
  • Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=X-YMail-OSG:Received:X-Mailer:References:Date:From:Subject:To:MIME-Version:Content-Type:Message-ID; b=tOGmj32MeQeSdfOoTAKt/LNoYQ1AfBdpIc8E+4s12A3I39hhgSD/ts82YHk8qtCD3Im0Qq/TrponBiDHxgft0+YsoPhfcnXRmtw9QRjq/6bo9Vt8vRJ/ib93KyOiVK536RH1+SgOCNtiTOSXm4eRPdIo3fZFiIjkoXscJ+xipLU=;

I have used tolwfr, still it is playing around 10^-9

here's a part of the log:

ETOT 661 -127.51069897233 0.000E+00 8.189E-09 0.000E+00

scfcv3: in loop continue -P-0000

leave_test : synchronization done...

vtorho3: loop on k-points and spins done in parallel

vtorho3 : MPI_ALLREDUCE, buffer of size 1609976 bytes


and here's the input:


 ndtset   3

# Set 1 : Initial self-consistent run

 iscf1   7
 kptopt1   1
 tolvrs1   1.0d-18 


# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
#         Born effective charges in dataset 3

 getwfk2  -1
 iscf2  -3      
 kptopt2   2       
 nqpt2   1       
qpt2   0 0 0   
rfelfd2   2      
 rfdir2   1 1 1   
 tolwfr2   1.0d-22 

# Set 3 : response-function calculations for all needed perturbations

  getddk3  -1
  getwfk3  -2
    iscf3   5
  kptopt3   2       
    nqpt3   1
     qpt3   0 0 0
  rfphon3   1       
 rfatpol3   1 4     
rfstrs3   3       
   rfdir3   1 1 1   
  tolvrs3   1.0d-8 

#Common input data

# acell  COPY RELAXED RESULT FROM PREVIOUS CALCULATION

  acell   6.0445485226E+00  6.0445485226E+00  9.7636050422E+00 Bohr
  rprim   sqrt(0.75)  0.5  0.0  
         -sqrt(0.75)  0.5  0.0  
          0.0         0.0  1.0 

#Definition of the atom types and atoms

 ntypat   2
  znucl   30 8
  natom   4
  typat   1 1 2 2

#Starting approximation for atomic positions in REDUCED coordinates
#based on ideal tetrahedral bond angles

# xred  COPY RELAXED RESULT FROM PREVIOUS CALCULATION
# Here is a set of default values, for automatic testing : suppress it and fill the previous line
  xred     3.3333333333E-01  6.6666666667E-01  0.0000000000E+00
              6.6666666667E-01  3.3333333333E-01  5.0000000000E-01
              3.3333333333E-01  6.6666666667E-01  3.7862954147E-01
              6.6666666667E-01  3.3333333333E-01  8.7862954147E-01


#Gives the number of bands, explicitely (do not take the default)
  nband   22             

#Definition of the plane wave basis set
   ecut   60          
 ecutsm   0.5          

#Definition of the k-point grid
 kptopt   1            
kptrlatt  6  0  0
          0  6  0  
          0  0  3        
nshiftk   1            
 shiftk   0.0 0.0 0.5






Archive powered by MHonArc 2.6.15.

Top of Page