Hi Everydody, I am working on MgCl2-beta catalyst. I prepared input file for QE. I used 5.0.2 version. All things are
OK except that of symmetry operators. The structure has 12 symmetry operators. I checked it with usual graphical-based program (to do this, I used standard cif of the compound in the literature). However, QE only shows 6 symmetry operators. Anybody can help? Input: ======================================= &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/root/espresso/' , wfcdir = '/root/espresso/tmp/' , pseudo_dir = '/root/espresso/pseudo/' , prefix = 'fe3_relax' , lkpoint_dir = .false. , disk_io = 'low' , verbosity = 'default' , etot_conv_thr = 0.000001 , forc_conv_thr = 0.0001 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 4, A=3.641001, B=3.641001, C=5.927, cosAB=-0.5, cosAC=0.0, cosBC=0.0, nat = 2, ntyp = 2, ecutwfc = 70 , ecutrho = 700 , nbnd = 20, tot_charge = 0.000000, occupations = 'smearing' , one_atom_occupations = .false. , starting_spin_angle = .false. , degauss = 0.01 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 0.6, exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS electron_maxstep = 100, conv_thr = 1.0D-6 , startingpot = 'atomic' , startingwfc = 'atomic+random' , mixing_mode = 'plain' , mixing_beta = 0.7D0 , mixing_ndim = 8, diagonalization = 'david' , diago_thr_init = 1.0D-2 , diago_full_acc = .false. , diago_david_ndim = 8, / &IONS / ATOMIC_SPECIES Mg 24.305 Mg.blyp-hgh.UPF Cl 35.453 Cl.blyp-hgh.UPF ATOMIC_POSITIONS angstrom Mg 0.000000 0.000000 0.000000 Cl 0.000000 2.102133 1.363210 K_POINTS automatic 1 1 1 0 0 0 ======================================= output: ================= Program PWSCF v.5.0.2 (svn rev. 9392) starts on 21Dec2013 at 11:26:26 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.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 Reading input from /root/espresso/PW/mgcl2.in Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: no reason to have ecutrho>4*ecutwfc Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 568 228 55 35864 9090 1137 Max 569 229 56 35867 9099 1142 Sum 2275 913 223 143465 36371 4559 bravais-lattice index = 4 lattice parameter (alat) = 6.8805 a.u. unit-cell volume = 459.2020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 9.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = BLYP ( 1 3 1 3 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 6.880495 celldm(2)= 1.000000 celldm(3)= 1.627849 celldm(4)= -0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.627849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.614308 ) PseudoPot. # 1 for Mg read from file: /root/espresso/pseudo/Mg.blyp-hgh.UPF MD5 check sum: f9b0d2a2ce0df356dee042fe705dc47a Pseudo is Norm-conserving, Zval = 2.0 Generated in analytical, separable form Using radial grid of 1129 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 PseudoPot. # 2 for Cl read from file: /root/espresso/pseudo/Cl.blyp-hgh.UPF MD5 check sum: fc684ed45ae2e85c043e5dae3a331798 Pseudo is Norm-conserving, Zval = 7.0 Generated in analytical, separable form Using radial grid of 1157 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) Cl 7.00 35.45300 Cl( 1.00) Starting magnetic structure atomic species magnetization Mg 0.600 Cl 0.000 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cl tau( 2) = ( 0.0000000 0.5773503 0.3744053 ) number of k points= 2 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 143465 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 36371 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 1140, 20) NL pseudopotentials 0.17 Mb ( 1140, 10) Each V/rho on FFT grid 2.64 Mb ( 86400, 2) Each G-vector array 0.27 Mb ( 35864) G-vector shells 0.04 Mb ( 5772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 1140, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 20) Arrays for rho mixing 10.55 Mb ( 86400, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms starting charge 7.99895, renormalised to 9.00000 Starting wfc are 13 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 1.8 secs total energy = -31.57680974 Ry Harris-Foulkes estimate = -31.61072051 Ry estimated scf accuracy < 0.09996167 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell . . . . . . . . . . . . total cpu time spent up to now is 25.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 4559 PWs) bands (ev): -14.0592 -3.3597 -1.0157 -1.0157 -0.0288 5.8756 7.6987 9.5551 9.5551 11.3779 11.4320 11.4320 13.5253 13.5253 13.8602 15.6371 15.6371 16.2908 16.6038 18.0392 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 4559 PWs) bands (ev): -13.8573 -3.0325 -0.9321 -0.9321 1.3361 6.1915 8.1366 9.7393 9.7393 11.7506 11.7506 12.2132 14.2509 14.8821 14.8821 16.4864 16.4864 16.6399 18.1808 18.9699 the Fermi energy is 0.6193 ev ! total energy = -31.60806546 Ry Harris-Foulkes estimate = -31.60806545 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.58258178 Ry hartree contribution = 11.73884602 Ry xc contribution = -6.72020799 Ry ewald contribution = -19.04412171 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.03 Bohr mag/cell convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00001948 atom 2 type 2 force = -0.00000000 0.00000000 0.00001948 Total force = 0.000028 Total SCF correction = 0.000039 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 59.87 0.00063777 0.00000000 0.00000000 93.82 0.00 0.00 0.00000000 0.00063777 -0.00000000 0.00 93.82 -0.00 0.00000000 -0.00000000 -0.00005455 0.00 -0.00 -8.02 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 0.10E-05, force < 0.10E-03) End of BFGS Geometry Optimization Final energy = -31.6080654560 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) Mg 0.000000000 -0.000000000 -0.088986292 Cl 0.000000000 2.102133000 1.452196292 End final coordinates . . . . . =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Regards David Foster Ph.D. Student of Chemistry