[Wien] O2 in triplet state?

Fri Apr 27 07:15:48 CEST 2018

 Dear Peter Sir,

I followed your advice and tried to run O_atom in the orthorhombic large box (27, 28, 29 Bohr) with the same rmt 1.1  that I used for O2_mol with GGA and TETRA.

In addition to the queries mentioned at the end of this email, I am mentioning main concern about what I did following your advice:

As the Oxygen atom by default has rmt 1.8. So for rmt 1.75 and 1.8 (rmt of Oxygen in the bulk material), I do not have any problem but with rmt 1.1 for O_atom  have the issue in 4th scf cycle.

structure, in1 and error message is mentioned below:

 'SELECT' - no energy limits found for atom   1  L= 0                          
 'SELECT' - E-bottom -200.00000   E-top   -0.33130

Then I put Ef in *.in1 -0.5 or what I get in *.scf1up but the error still persists.

My struct file is:
Title                                                                          
F   LATTICE,NONEQUIV.ATOMS:  1                                                 
MODE OF CALC=RELA unit=bohr                                                    
 27.000000 28.00000 29.000000 90.000000 90.000000 90.000000                    
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT= 1.10000     Z:  8.000                 
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS

=====*.in1 is==============

WFFIL  EF=.03617602353333299878   (WFFIL, WFPRI, ENFIL, SUPWF) 
  5.50     10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -1.45     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       1.5    17   emin / de (emax=Ef+de) / nband

I tried to run scf with changing Ef in case.in as suggested in FAQ, from *.scf1up but it was also not helpful.

Below files may help you to diagonise the issue:

=======*.scfiup=======================

:LMAX-WF:   10   Non-Spherical LMAX:   4

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O         
:e__0001: OVERALL ENERGY PARAMETER IS   -0.1638
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)=    0.2362
             APW+lo

================*scf2up======================

:GAP (global)   :    0.0    Ry =     0.0   eV (metal)
:GAP (this spin):    0.0    Ry =     0.0   eV (metal)
         Bandranges (emin - emax) and occupancy:
:BAN00001:   1   -0.185903   -0.185903  1.00000000
:BAN00002:   2   -0.078358   -0.078358  1.00000000
:BAN00003:   3    0.032829    0.032829  1.00000000
:BAN00004:   4    0.033166    0.033166  0.00000000
:BAN00005:   5    0.033256    0.033256  0.00000000
:BAN00006:   6    0.051651    0.051651  0.00000000
:BAN00007:   7    0.054297    0.054297  0.00000000
:BAN00008:   8    0.054327    0.054327  0.00000000
        Energy to separate low and high  energystates : -999.00000

:NOE  : NUMBER OF ELECTRONS          =   6.000

 : FER   : F E R M I - ENERGY(TETRAH.M.)=   0.0328305353
: GMA   : POTENTIAL AND CHARGE CUT-OFF  20.00 Ry**.5

:POS001: ATOM   -1 X,Y,Z = 0.00000 0.00000 0.00000  MULT= 1  ZZ=  8.000  O         

       LMMAX 10
       LM=   0 0  2 0  2 2  4 0  4 2  4 4  6 0  6 2  6 4  6 6

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =   0.2364    (RMT=  1.1000 )
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL001: 0.2349 0.0014 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH001:  0.2349 -0.1646    0.0014  0.0328    0.0000 10.0000    0.0000 10.0000

                      VXX         VYY         VZZ       UP TO R
:VZZ001:            -0.02002     0.04574    -0.02571       1.100

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =       3.000000

:SUM  : SUM OF EIGENVALUES =          -0.231432841

Sir, as you suggested that take rmt of O_atom and O2_mol same and then also keep this rmt in bulk system also.

Sir, how it would be possible with O rmt 1.1 in case of the bulk and its binary constituents?

If my system is ABO3 which is composed of AO+BO2.

In case of pristine bulk system A ,B and O has rmt of 2.5, 1.98 and 1.75 (as reported in the literature).

 In these binary cases, AO the rmt of both elements is 2.5. So how it is possible to keep rmt of O 1.1. yes, we can reduce rmt of A but how much? As suggested. the difference between rmt of largest and smallest sphere should not be more than 30%. So If we add 30% of 1.1. in 1.1 to set rmt of A then it comes 1.43. If I set rmt of A 1.43 in bulk system (ABO3) then it does not work because rmt of B will make the issue. and for bulk A and B we need to keep the same rmt as we fix in bulk system having rmt of O 1.1.

Again rmt of B and O in BO2 is 2.07  and 1.78. It again seems problematic if I set rmt of O at 1.1.

 So the question arises: How to keep consistency in rmt of ABO3, AB, BO2, O2, O, A, B?

If I take rmt of O_atom as ~1.75 then I can set consistent rmt in all case except in O2_mol.

Could you please make any comment, please?

With kind regards

Chin S.

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