[Pw_forum] Wrong Symmetry

Manu Hegde mhegde at uwaterloo.ca
Tue May 31 20:23:33 CEST 2016


HI Paolo,
Thanks. Here is my input after changing crystal_sg and space_group.

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/user/espresso-5.3.0/ino/' ,
                  pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
                      prefix = 'inouc' ,
                   verbosity = 'high' ,
 /
 &SYSTEM

                       A = 10.117,
                       space_group = 206
                         nat = 3,
                        ntyp = 3,
                     ecutwfc = 30,
 /
 &ELECTRONS
                    conv_thr = 1.D-8,
 /

ATOMIC_SPECIES
   In1  114.81800  In.pbe-d-rrkjus.UPF
   In2  114.81800  In.pbe-d-rrkjus.UPF
    O1   15.99900  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal_sg
   In1      0.250   0.250    0.250
   In2      0.467   0.000    0.255
    O1      0.391   0.154    0.382
K_POINTS automatic
  2 2 2   0 0 0


My output is giving symmetry which is not making any sense to me. I have
just pasted here initial outpu also it is giving 52 atom unit cell actually
it is 92 atom unitcell.


     Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31May2016 at 14:12:37

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         615     615    173                19399    19399    2884
     Max         616     616    174                19402    19402    2885
     Sum        2463    2463    693                77605    77605   11537



     bravais-lattice index     =            3
     lattice parameter (alat)  =      19.1184  a.u.
     unit-cell volume          =    3493.9916 (a.u.)^3
     number of atoms/cell      =           52
     number of atomic types    =            3
     number of electrons       =       508.00
     number of Kohn-Sham states=          254
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=  19.118359  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.500000   0.500000   0.500000 )
               a(2) = (  -0.500000   0.500000   0.500000 )
               a(3) = (  -0.500000  -0.500000   0.500000 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  1.000000 )
               b(2) = ( -1.000000  1.000000  0.000000 )
               b(3) = (  0.000000 -1.000000  1.000000 )


     PseudoPot. # 1 for In read from file:
     /home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF
     MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28
     Pseudo is Ultrasoft + core correction, Zval = 13.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1241 points,  4 beta functions with:
                l(1) =   2
                l(2) =   2
                l(3) =   0
                l(4) =   0
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 2 for In read from file:
     /home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF
     MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28
     Pseudo is Ultrasoft + core correction, Zval = 13.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1241 points,  4 beta functions with:
                l(1) =   2
                l(2) =   2
                l(3) =   0
                l(4) =   0
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 3 for O  read from file:
     /home/user/espresso-5.3.0/pseudo/O.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients


     atomic species   valence    mass     pseudopotential
        In1           13.00   114.81800     In( 1.00)
        In2           13.00   114.81800     In( 1.00)
        O1             6.00    15.99900     O ( 1.00)

     24 Sym. Ops., with inversion, found (18 have fractional translation)


                                    s                        frac. trans.

      isym =  1     identity

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]

 cryst.   s( 2) = (     0          0          1      )    f =(  0.0000000 )
                  (     1         -1          1      )       (  0.5000000 )
                  (     1          0          0      )       ( -0.5000000 )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5000000 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]

 cryst.   s( 3) = (    -1          1         -1      )    f =(  0.5000000 )
                  (     0          0         -1      )       (  0.5000000 )
                  (     0         -1          0      )       (  0.0000000 )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )       (  0.5000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.5000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]

 cryst.   s( 4) = (     0         -1          0      )    f =(  0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )
                  (    -1          1         -1      )       (  0.5000000 )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.5000000 )


      isym =  5     120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s( 5) = (     1          0          0      )
                  (     0          0         -1      )
                  (    -1          1         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym =  6     120 deg rotation - cart. axis [-1,1,1]

 cryst.   s( 6) = (    -1          1         -1      )    f =(  0.5000000 )
                  (     0          1          0      )       ( -0.5000000 )
                  (     1          0          0      )       (  0.0000000 )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.5000000 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.0000000 )


      isym =  7     120 deg rotation - cart. axis [1,1,-1]

 cryst.   s( 7) = (     0         -1          0      )    f =(  0.5000000 )
                  (     1         -1          1      )       (  0.0000000 )
                  (     0          0          1      )       ( -0.5000000 )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.5000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.5000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.0000000 )


      isym =  8     120 deg rotation - cart. axis [1,-1,1]

 cryst.   s( 8) = (     0          0          1      )    f =(  0.0000000 )
                  (    -1          0          0      )       (  0.5000000 )
                  (     0         -1          0      )       ( -0.5000000 )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.5000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.0000000 )


      isym =  9     120 deg rotation - cart. axis [1,1,1]

 cryst.   s( 9) = (     1          0          0      )
                  (     1         -1          1      )
                  (     0         -1          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 10     120 deg rotation - cart. axis [-1,1,-1]

 cryst.   s(10) = (     0         -1          0      )    f =(  0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )
                  (     1          0          0      )       (  0.5000000 )

 cart.    s(10) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5000000 )


      isym = 11     120 deg rotation - cart. axis [1,-1,-1]

 cryst.   s(11) = (     0          0          1      )    f =(  0.0000000 )
                  (     0          1          0      )       ( -0.5000000 )
                  (    -1          1         -1      )       (  0.5000000 )

 cart.    s(11) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.5000000 )
                  (  0.0000000  1.0000000  0.0000000 )       (  0.0000000 )


      isym = 12     120 deg rotation - cart. axis [-1,-1,1]

 cryst.   s(12) = (    -1          1         -1      )    f =(  0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          0          1      )       (  0.0000000 )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.5000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.0000000 )


      isym = 13     inversion

 cryst.   s(13) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 14     inv. 180 deg rotation - cart. axis [0,0,1]

 cryst.   s(14) = (     0          0         -1      )    f =(  0.0000000 )
                  (    -1          1         -1      )       ( -0.5000000 )
                  (    -1          0          0      )       (  0.5000000 )

 cart.    s(14) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.5000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )


      isym = 15     inv. 180 deg rotation - cart. axis [0,1,0]

 cryst.   s(15) = (     1         -1          1      )    f =(  0.5000000 )
                  (     0          0          1      )       ( -0.5000000 )
                  (     0          1          0      )       (  0.0000000 )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.5000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


      isym = 16     inv. 180 deg rotation - cart. axis [1,0,0]

 cryst.   s(16) = (     0          1          0      )    f =( -0.5000000 )
                  (     1          0          0      )       (  0.0000000 )
                  (     1         -1          1      )       ( -0.5000000 )

 cart.    s(16) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.5000000 )


      isym = 17     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(17) = (    -1          0          0      )
                  (     0          0          1      )
                  (     1         -1          1      )

 cart.    s(17) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 18     inv. 120 deg rotation - cart. axis [-1,1,1]

 cryst.   s(18) = (     1         -1          1      )    f =(  0.5000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )

 cart.    s(18) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.5000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.5000000 )


      isym = 19     inv. 120 deg rotation - cart. axis [1,1,-1]

 cryst.   s(19) = (     0          1          0      )    f =(  0.5000000 )
                  (    -1          1         -1      )       (  0.0000000 )
                  (     0          0         -1      )       (  0.5000000 )

 cart.    s(19) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.5000000 )


      isym = 20     inv. 120 deg rotation - cart. axis [1,-1,1]

 cryst.   s(20) = (     0          0         -1      )    f =(  0.0000000 )
                  (     1          0          0      )       ( -0.5000000 )
                  (     0          1          0      )       (  0.5000000 )

 cart.    s(20) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.5000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.0000000 )


      isym = 21     inv. 120 deg rotation - cart. axis [1,1,1]

 cryst.   s(21) = (    -1          0          0      )
                  (    -1          1         -1      )
                  (     0          1          0      )

 cart.    s(21) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 22     inv. 120 deg rotation - cart. axis [-1,1,-1]

 cryst.   s(22) = (     0          1          0      )    f =(  0.5000000 )
                  (     0          0          1      )       (  0.0000000 )
                  (    -1          0          0      )       ( -0.5000000 )

 cart.    s(22) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.5000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.5000000 )
                  (  0.0000000  1.0000000  0.0000000 )       (  0.0000000 )


      isym = 23     inv. 120 deg rotation - cart. axis [1,-1,-1]

 cryst.   s(23) = (     0          0         -1      )    f =(  0.0000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (     1         -1          1      )       ( -0.5000000 )

 cart.    s(23) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )       (  0.5000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.0000000 )


      isym = 24     inv. 120 deg rotation - cart. axis [-1,-1,1]

 cryst.   s(24) = (     1         -1          1      )    f =( -0.5000000 )
                  (     1          0          0      )       (  0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

 cart.    s(24) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.5000000 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )       (  0.0000000 )


     point group T_h (m-3)
     there are  8 classes
     the character table:

       E     3C2   4C3   4C3'  i     3s_h  4S6^5 4S6
A_g    1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
E_g    1.00  1.00 -0.50 -0.50  1.00  1.00 -0.50 -0.50
E_g*   1.00  1.00 -0.50 -0.50  1.00  1.00 -0.50 -0.50
T_g    3.00 -1.00  0.00  0.00  3.00 -1.00  0.00  0.00
A_u    1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00
E_u    1.00  1.00 -0.50 -0.50 -1.00 -1.00  0.50  0.50
E_u*   1.00  1.00 -0.50 -0.50 -1.00 -1.00  0.50  0.50
T_u    3.00 -1.00  0.00  0.00 -3.00  1.00  0.00  0.00
     imaginary part
A_g    0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
E_g    0.00  0.00  0.87 -0.87  0.00  0.00  0.87 -0.87
E_g*   0.00  0.00 -0.87  0.87  0.00  0.00 -0.87  0.87
T_g    0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
A_u    0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
E_u    0.00  0.00  0.87 -0.87  0.00  0.00 -0.87  0.87
E_u*   0.00  0.00 -0.87  0.87  0.00  0.00  0.87 -0.87
T_u    0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00

     the symmetry operations in each class and the name of the first
element:

     E        1
          identity
     3C2      2    3    4
          180 deg rotation - cart. axis [0,0,1]
     4C3      9   12   10   11
          120 deg rotation - cart. axis [1,1,1]
     4C3'     5    7    8    6
          120 deg rotation - cart. axis [-1,-1,-1]
     i       13
          inversion
     3s_h    14   15   16
          inv. 180 deg rotation - cart. axis [0,0,1]
     4S6^5   21   24   22   23
          inv. 120 deg rotation - cart. axis [1,1,1]
     4S6     17   19   20   18
          inv. 120 deg rotation - cart. axis [-1,-1,-1]

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           In1 tau(   1) = (   0.2500000   0.2500000   0.2500000
)
         2           In1 tau(   2) = (  -0.2500000  -0.2500000   0.2500000
)
         3           In1 tau(   3) = (  -0.2500000   0.2500000   0.7500000
)
         4           In1 tau(   4) = (  -0.2500000   0.2500000   0.2500000
)
         5           In2 tau(   5) = (  -0.0330000   0.5000000   0.7550000
)
         6           In2 tau(   6) = (  -0.4670000   0.5000000   1.2550000
)
         7           In2 tau(   7) = (  -0.4670000   0.5000000   1.2450000
)
         8           In2 tau(   8) = (  -0.0330000   0.5000000   0.7450000
)
         9           In2 tau(   9) = (  -0.2450000  -0.0330000   0.5000000
)
        10           In2 tau(  10) = (  -0.2450000   0.0330000   1.0000000
)
        11           In2 tau(  11) = (  -0.2550000   0.0330000   1.0000000
)
        12           In2 tau(  12) = (  -0.2550000  -0.0330000   0.5000000
)
        13           In2 tau(  13) = (   0.0000000   0.2550000   0.4670000
)
        14           In2 tau(  14) = (  -0.5000000   0.2550000   0.5330000
)
        15           In2 tau(  15) = (  -0.5000000   0.2450000   0.5330000
)
        16           In2 tau(  16) = (   0.0000000   0.2450000   0.4670000
)
        17           In2 tau(  17) = (  -0.4670000   0.0000000   0.7450000
)
        18           In2 tau(  18) = (  -0.0330000   0.0000000   0.2450000
)
        19           In2 tau(  19) = (  -0.0330000  -0.0000000   0.2550000
)
        20           In2 tau(  20) = (  -0.4670000   0.0000000   0.7550000
)
        21           In2 tau(  21) = (  -0.2550000   0.5330000   1.0000000
)
        22           In2 tau(  22) = (  -0.2550000   0.4670000   0.5000000
)
        23           In2 tau(  23) = (  -0.2450000   0.4670000   0.5000000
)
        24           In2 tau(  24) = (  -0.2450000   0.5330000   1.0000000
)
        25           In2 tau(  25) = (  -0.5000000   0.2450000   1.0330000
)
        26           In2 tau(  26) = (   0.0000000   0.2450000   0.9670000
)
        27           In2 tau(  27) = (   0.0000000   0.2550000   0.9670000
)
        28           In2 tau(  28) = (  -0.5000000   0.2550000   1.0330000
)
        29           O1  tau(  29) = (  -0.1090000   0.6540000   0.8820000
)
        30           O1  tau(  30) = (   0.1090000   0.8460000   0.8820000
)
        31           O1  tau(  31) = (   0.1090000   0.1540000   0.6180000
)
        32           O1  tau(  32) = (  -0.1090000   0.3460000   0.6180000
)
        33           O1  tau(  33) = (  -0.1180000  -0.1090000   0.6540000
)
        34           O1  tau(  34) = (  -0.1180000   0.1090000   0.8460000
)
        35           O1  tau(  35) = (   0.1180000   0.6090000   0.6540000
)
        36           O1  tau(  36) = (   0.1180000   0.3910000   0.8460000
)
        37           O1  tau(  37) = (   0.1540000   0.3820000   0.3910000
)
        38           O1  tau(  38) = (   0.3460000   0.3820000   0.6090000
)
        39           O1  tau(  39) = (  -0.3460000   0.1180000   0.6090000
)
        40           O1  tau(  40) = (  -0.1540000   0.1180000   0.3910000
)
        41           O1  tau(  41) = (  -0.3910000  -0.1540000   0.6180000
)
        42           O1  tau(  42) = (  -0.6090000  -0.3460000   0.6180000
)
        43           O1  tau(  43) = (  -0.6090000   0.3460000   0.8820000
)
        44           O1  tau(  44) = (  -0.3910000   0.1540000   0.8820000
)
        45           O1  tau(  45) = (  -0.3820000   0.6090000   0.8460000
)
        46           O1  tau(  46) = (  -0.3820000   0.3910000   0.6540000
)
        47           O1  tau(  47) = (  -0.6180000  -0.1090000   0.8460000
)
        48           O1  tau(  48) = (  -0.6180000   0.1090000   0.6540000
)
        49           O1  tau(  49) = (  -0.6540000   0.1180000   1.1090000
)
        50           O1  tau(  50) = (  -0.8460000   0.1180000   0.8910000
)
        51           O1  tau(  51) = (  -0.1540000   0.3820000   0.8910000
)
        52           O1  tau(  52) = (  -0.3460000   0.3820000   1.1090000
)

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           In1 tau(   1) = (  0.5000000  0.0000000  0.0000000  )
         2           In1 tau(   2) = (  0.0000000  0.0000000  0.5000000  )
         3           In1 tau(   3) = (  0.5000000  0.5000000  0.5000000  )
         4           In1 tau(   4) = (  0.0000000  0.5000000  0.0000000  )
         5           In2 tau(   5) = (  0.7220000  0.5330000  0.2550000  )
         6           In2 tau(   6) = (  0.7880000  0.9670000  0.7550000  )
         7           In2 tau(   7) = (  0.7780000  0.9670000  0.7450000  )
         8           In2 tau(   8) = (  0.7120000  0.5330000  0.2450000  )
         9           In2 tau(   9) = (  0.2550000  0.2120000  0.5330000  )
        10           In2 tau(  10) = (  0.7550000  0.2780000  0.9670000  )
        11           In2 tau(  11) = (  0.7450000  0.2880000  0.9670000  )
        12           In2 tau(  12) = (  0.2450000  0.2220000  0.5330000  )
        13           In2 tau(  13) = (  0.4670000  0.2550000  0.2120000  )
        14           In2 tau(  14) = (  0.0330000  0.7550000  0.2780000  )
        15           In2 tau(  15) = (  0.0330000  0.7450000  0.2880000  )
        16           In2 tau(  16) = (  0.4670000  0.2450000  0.2220000  )
        17           In2 tau(  17) = (  0.2780000  0.4670000  0.7450000  )
        18           In2 tau(  18) = (  0.2120000  0.0330000  0.2450000  )
        19           In2 tau(  19) = (  0.2220000  0.0330000  0.2550000  )
        20           In2 tau(  20) = (  0.2880000  0.4670000  0.7550000  )
        21           In2 tau(  21) = (  0.7450000  0.7880000  0.4670000  )
        22           In2 tau(  22) = (  0.2450000  0.7220000  0.0330000  )
        23           In2 tau(  23) = (  0.2550000  0.7120000  0.0330000  )
        24           In2 tau(  24) = (  0.7550000  0.7780000  0.4670000  )
        25           In2 tau(  25) = (  0.5330000  0.7450000  0.7880000  )
        26           In2 tau(  26) = (  0.9670000  0.2450000  0.7220000  )
        27           In2 tau(  27) = (  0.9670000  0.2550000  0.7120000  )
        28           In2 tau(  28) = (  0.5330000  0.7550000  0.7780000  )
        29           O1  tau(  29) = (  0.7730000  0.7630000  0.2280000  )
        30           O1  tau(  30) = (  0.9910000  0.7370000  0.0360000  )
        31           O1  tau(  31) = (  0.7270000  0.0450000  0.4640000  )
        32           O1  tau(  32) = (  0.5090000  0.4550000  0.2720000  )
        33           O1  tau(  33) = (  0.5360000  0.0090000  0.7630000  )
        34           O1  tau(  34) = (  0.7280000  0.2270000  0.7370000  )
        35           O1  tau(  35) = (  0.7720000  0.4910000  0.0450000  )
        36           O1  tau(  36) = (  0.9640000  0.2730000  0.4550000  )
        37           O1  tau(  37) = (  0.5450000  0.2280000  0.0090000  )
        38           O1  tau(  38) = (  0.9550000  0.0360000  0.2270000  )
        39           O1  tau(  39) = (  0.2630000  0.4640000  0.4910000  )
        40           O1  tau(  40) = (  0.2370000  0.2720000  0.2730000  )
        41           O1  tau(  41) = (  0.2270000  0.2370000  0.7720000  )
        42           O1  tau(  42) = (  0.0090000  0.2630000  0.9640000  )
        43           O1  tau(  43) = (  0.2730000  0.9550000  0.5360000  )
        44           O1  tau(  44) = (  0.4910000  0.5450000  0.7280000  )
        45           O1  tau(  45) = (  0.4640000  0.9910000  0.2370000  )
        46           O1  tau(  46) = (  0.2720000  0.7730000  0.2630000  )
        47           O1  tau(  47) = (  0.2280000  0.5090000  0.9550000  )
        48           O1  tau(  48) = (  0.0360000  0.7270000  0.5450000  )
        49           O1  tau(  49) = (  0.4550000  0.7720000  0.9910000  )
        50           O1  tau(  50) = (  0.0450000  0.9640000  0.7730000  )
        51           O1  tau(  51) = (  0.7370000  0.5360000  0.5090000  )
        52           O1  tau(  52) = (  0.7630000  0.7280000  0.7270000  )

     number of k points=     3
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000   0.5000000  -0.5000000), wk =   1.5000000
        k(    3) = (   0.0000000   0.0000000  -1.0000000), wk =   0.2500000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.5000000
        k(    3) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.2500000

     Dense  grid:    77605 G-vectors     FFT dimensions: (  60,  60,  60)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         9.42 Mb     (    2430,  254)
        NL pseudopotentials            19.58 Mb     (    2430,  528)
        Each V/rho on FFT grid          0.82 Mb     (   54000)
        Each G-vector array             0.15 Mb     (   19399)
        G-vector shells                 0.00 Mb     (     512)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        37.67 Mb     (    2430, 1016)
        Each subspace H/S matrix       15.75 Mb     (    1016, 1016)
        Each <psi_i|beta_j> matrix      2.05 Mb     (     528,  254)
        Arrays for rho mixing           6.59 Mb     (   54000,    8)

     Check: negative/imaginary core charge=   -0.000186    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.091075

     starting charge  507.89583, renormalised to  508.00000

     negative rho (up, down):  9.109E-02 0.000E+00
     Starting wfc are  348 randomized atomic wfcs

     total cpu time spent up to now is       59.0 secs

     per-process dynamical memory:   106.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     negative rho (up, down):  1.289E-02 0.000E+00

     total cpu time spent up to now is      309.1 secs

     total energy              =   14712.57058550 Ry
     Harris-Foulkes estimate   =   14016.90053951 Ry
     estimated scf accuracy    <     801.04936092 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap



On Tue, May 31, 2016 at 2:09 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> A positive total energy is a clear signal of an incorrect structure.
> Positive values for Kohn-Sham eigenvalues mean nothing
>
> Paolo
>
> On Tue, May 31, 2016 at 8:00 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> > Hi Dae,
> >
> > Corrected, it works well. Now I have a problem with SCF calculations.
> Now I
> > have a problem with total energy and it is showing positive values!!.
> What
> > is the reason for it?
> >
> > Regards,
> > Manu
> >
> > On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun <jdaekwang at gmail.com>
> wrote:
> >>
> >> Dear Manu Hedge,
> >>
> >> I think that you are using Wyckoff positions. If you are using Wyckoff
> >> positions, I think you should use the space_group and change the crystal
> >> option in ATOMIC_POSITIONS to crystal_sg.
> >>
> >> Sincerely,
> >>
> >> Dae Kwang Jun
> >>
> >>
> >> On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <mhegde at uwaterloo.ca>
> wrote:
> >>>
> >>> Hello QE Users,
> >>>
> >>> I am trying to calculate band structure of bixbite indium oxide., but
> it
> >>> is giving wrong symmetry operation, saying no symmetry found. Could
> anyone
> >>> help me to overcome from this problem?. Here is my input data,
> >>>
> >>>  &CONTROL
> >>>                  calculation = 'scf' ,
> >>>                 restart_mode = 'from_scratch' ,
> >>>                       outdir = '/home/user/espresso-5.3.0/ino/' ,
> >>>                   pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
> >>>                       prefix = 'inouc' ,
> >>>                    verbosity = 'high' ,
> >>>  /
> >>>  &SYSTEM
> >>>                        ibrav = 3,
> >>>                        A = 10.117,
> >>>                          nat = 3,
> >>>                         ntyp = 3,
> >>>                      ecutwfc = 50,
> >>>  /
> >>>  &ELECTRONS
> >>>                     conv_thr = 1.D-6,
> >>>  /
> >>>
> >>> ATOMIC_SPECIES
> >>>    In1  114.81800  In.pbe-d-rrkjus.UPF
> >>>    In2  114.81800  In.pbe-d-rrkjus.UPF
> >>>     O1   15.99900  O.pbe-rrkjus.UPF
> >>> ATOMIC_POSITIONS crystal
> >>>    In1      0.250   0.250    0.250
> >>>    In2      0.467   0.000    0.255
> >>>     O1      0.391   0.154    0.382
> >>> K_POINTS automatic
> >>>   6 6 6   0 0 0
> >>>
> >>> Thanks and Regards,
> >>>
> >>> Manu Hegde
> >>> University of Waterloo
> >>> Canada
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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