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.gianno...@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 <mhe...@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 <jdaekw...@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 <mhe...@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@pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum@pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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