[Pw_forum] 6 symmetry operators not found in MgCl2

Reza Behjatmanesh-Ardakani reza_b_m_a at yahoo.com
Mon Dec 23 07:42:13 CET 2013


Dear David

I ran your input. Your input is not complete. May be due to the graphical program you used for 

generating initial configuration. The MgCl2 has 2 Cl in primitive cell, but you used only one. I 

recalculated your corrected input with QE 5.0.2 and the program found 12 symmetry operations,

correctly. The QE needs all atoms introduced in unit cell, and contrary to other codes

 (such as wien2k or castep in MS) don't generate mirror images of particles. 

I had similar problem some times ago. Be Ware that your energy is half of the mine.


With the Best Regards

   Reza Behjatmanesh-Ardakani
   Associate Professor of Physical Chemistry
   Address:
   Department of Chemistry,
   School of Science,
   Payame Noor University (PNU),
   Ardakan,
   Yazd,
   Iran.
   E-mails: 
          1- reza_b_m_a at yahoo.com (preferred),
          2- behjatmanesh at pnu.ac.ir, 
          3- reza.b.m.a at gmail.com.

--------------------------------------------
On Sun, 12/22/13, david Foster <davidfoster751 at yahoo.com> wrote:

 Subject: [Pw_forum] 6 symmetry operators not found in MgCl2
 To: pw_forum at pwscf.org
 Date: Sunday, December 22, 2013, 8:40 AM
 
 
 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
 _______________________________________________
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
 




More information about the users mailing list