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Re: [abinit-forum] about the PAW+U


Chronological Thread 
  • From: "hyello25 Qgrui" <hyello25@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] about the PAW+U
  • Date: Sat, 29 Nov 2008 00:05:52 +0800
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Hi,Bernard Amadon

Thanks for your kind reply and answers.

(1) After your advices, I performed the PAW+U calculation again. The input file is cited below:
-------------------------------------------------------
  ndtset  1
  jdtset  1  

  ecut   40                # I have not done detail ecut & pawecutdg convergency calculation,         
                               # just give large enough ecut and  pawecutdg  myself
 pawecutdg   60

#----- spin  -------#
nsppol  2
nspden  2
nspinor 1
spinat 
        0  0 -3
        0  0 -3
 
        0  0  2
        0  0  2

        0  0  0
        0  0  0
        0  0  0
        0  0  0
        0  0  0
        0  0  0
          
#-------- LDA+U
usepawu     1
lpawu   2  2  -1
upawu   0.30   0.30   0.00
jpawu   0.035  0.035  0.000

dmatpuopt   1       # choose _expression_ of the density matrix
usedmatpu   60
dmatpawu            # The initial density matrix
     # Mn atom 1 (spin-up )
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
#-----------------------------------------------------------------------#
     # Mn atom 1 (spin-down )
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
#-----------------------------------------------------------------------#
     # Mn atom 2 (spin-up )
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
#-----------------------------------------------------------------------#
     # Mn atom 2 (spin-down )
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
#-----------------------------------------------------------------------#
     # Ni atom 1 (spin-up )
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    1.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    1.00000
#-----------------------------------------------------------------------#
     # Ni atom 1 (spin-down )
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
#-----------------------------------------------------------------------#
     # Ni atom 2 (spin-up )
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    1.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    1.00000
#-----------------------------------------------------------------------#
     # Ni atom 2 (spin-down )
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
#-----------------------------------------------------------------------#
#nband 65
#Starting approximation for the unit cell
  acell   3*9.99
  rprim   0.511293 -0.295195  0.807118 
          0.000000  0.590390  0.807118 
         -0.511293 -0.295195  0.807118
chkprim   0
#Definition of the atom types and atoms
 ntypat   3
  znucl   25  28  8
  natom   10
  typat   1 1   2 2  6*3  #  2xMn  2xNi  6xO

#Starting approximation for atomic positions in REDUCED coordinates
   xred 
           0.25    0.25    0.25  #  Mn
           0.75    0.75    0.75  #  Mn
           0.50    0.50    0.50  #  Ni
           0.00    0.00    0.00  #  Ni
           0.50    0.00    0.00  #  O
           0.00    0.50    0.00  #  O
           0.00    0.00    0.50  #  O
           0.50    0.50    0.00  #  O
           0.50    0.00    0.50  #  O
           0.00    0.50    0.50  #  O
#---------------------------------------
#Definition of the k-point grid
kptopt 1
kptrlatt 6 0 0
           0 6 0
           0 0 6
nsym 0
optforces  2
#-----------------------#
prtdos     2
#-----------------------#
prtdos2    3
natsph2    10
ratsph2    2*1.92 2*1.92 6*1.0
iatsph2    1 2 3 4 5 6 7 8 9 10
prtdos2    3

#pawprtdos2  3
#-----------------------#

#Definition of the self-consistency procedure
  diemix 0.9
  occopt 7
  tsmear 5.0d-3

 npulayit 5
   nline  15
   ixc    11
   iscf   17             
  nstep   500            
 tolvrs   1.0d-10
---------------------------------------------------------------
And I am supposed to set the Ni(+2) a High-spin (t2g)6(eg2) and Mn(+4) a High-spin (t2g)3 state, am I right? But it is still very hard to get a convergency even more than 400scf steps.

(2) I met another _huge_ problem when printing pDOS in PAW+U calculation. As showed in the input file, I tried two different ways to get pDOS in NiMnO3 systems, but both ways failed. After the scf have done (of course not got convergency in NiMnO3) the program seems to start calculating the pDOS. While at the same time the memory used increases incredible(more than 2Gb per CPU abinip process). Then the connection between nodes failed, as a error info mentioned. The same situation (memory increased, while not much memory used) in simple NiO system as well, but I succeeded to get the pDOS both ways. I donot know why.

The system info :  ABINT v5.6.3, x86_64_linux, intel ifort 9.1, openmpi2, CentOS update4.

Hope to give me some advices, thanks a lot.

Bests,
Qian


-------------------------------------
Qian Guangrui
Graduated students
Physics Department
Nanjing University
Nanjing 210093 China
E-mail: hyello25@gmail.com

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