[Pw_forum] Fractional translations in magnetic system

Paolo Giannozzi paolo.giannozzi at uniud.it
Sun Feb 22 17:45:54 CET 2015


On Sun, 2015-02-22 at 13:57 +0300, MKondrin wrote:

> to make QE properly find all (24) symmetry operations 
> I had to set parameters nr1=100,nr2=100,nr3=100.

I cannot reproduce your claim with your input

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 
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&control
    calculation = 'vc-relax',
    restart_mode='from_scratch',
    prefix='FeS2',
    etot_conv_thr=5d-4,
    forc_conv_thr=5d-3,
    tstress = .true.,
    tprnfor = .true.,
    pseudo_dir = './',
    outdir='./tmp',
    verbosity='high'
 /
&system
    ibrav=  1, celldm(1) =10.21, nat=  12, ntyp= 2,
    ecutwfc =70,
    ecutrho=600.0, 
    occupations='smearing',
    !lspinorb=.true.,
    !noncolin=.true.,
    starting_magnetization(1)=0.5
    smearing='methfessel-paxton', degauss=0.02 
    !nr1=100, nr2=100, nr3=100
/
&electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-4
/
&ions
   upscale=50.0
/
&cell
/
ATOMIC_SPECIES
# Fe 55.845  Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
#  S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF
Fe 55.845  Fe.pw-mt_fhi.UPF
 S 32.066   S.pw-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.0
Fe 0.5 0.0 0.5
Fe 0.0 0.5 0.5
S 0.389 0.389 0.389
S 0.889 0.111 0.611
S 0.611 0.889 0.111
S 0.111 0.611 0.889
S 0.611 0.611 0.611
S 0.111 0.889 0.389
S 0.389 0.111 0.889
S 0.889 0.389 0.111
K_POINTS {automatic}
5 5 5 0 0 0
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     Program PWSCF v.5.1.1 (svn rev. 11403) starts on 22Feb2015 at 17:28:33 

     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

     Serial version
     Reading input from boh.in

     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 Fe.pw-mt_fhi.UPF: wavefunction(s)  4f renormalized
               file S.pw-mt_fhi.UPF: wavefunction(s)  4f renormalized
     Message from routine setup:
     no reason to have ecutrho>4*ecutwfc
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        4957    2321    641               263859    84247   12197
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.2100  a.u.
     unit-cell volume          =    1064.3323 (a.u.)^3
     number of atoms/cell      =           12
     number of atomic types    =            2
     number of electrons       =        80.00
     number of Kohn-Sham states=           48
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-04
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA-PW ( 1  4  0  0 0 0)
     nstep                     =           50


     celldm(1)=  10.210000  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

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


     PseudoPot. # 1 for Fe read from file:
     ./Fe.pw-mt_fhi.UPF
     MD5 check sum: 40ee815aaab4acb926847c27009285e2
     Pseudo is Norm-conserving, Zval =  8.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
     Using radial grid of  521 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   2
                l(3) =   3

     PseudoPot. # 2 for  S read from file:
     ./S.pw-mt_fhi.UPF
     MD5 check sum: d54d28406084323b3c894f38c8f5e215
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
     Using radial grid of  501 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Fe             8.00    55.84500     Fe( 1.00)
        S              6.00    32.06600      S( 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) = (    -1          0          0      )    f =(  0.5000000 )
                  (     0         -1          0      )       (  0.0000000 )
                  (     0          0          1      )       ( -0.5000000 )

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


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

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

 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) = (     1          0          0      )    f =( -0.5000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

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


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

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

 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) = (     0          0         -1      )    f =(  0.0000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          1          0      )       (  0.5000000 )

 cart.    s( 6) = (  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 =  7     120 deg rotation - cart. axis [1,1,-1]       

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

 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 =(  0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )
                  (     0         -1          0      )       ( -0.5000000 )

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


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

 cryst.   s( 9) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          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      )       (  0.5000000 )
                  (     1          0          0      )       (  0.0000000 )

 cart.    s(10) = (  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 = 11     120 deg rotation - cart. axis [1,-1,-1]      

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

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


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

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

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


      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) = (     1          0          0      )    f =( -0.5000000 )
                  (     0          1          0      )       (  0.0000000 )
                  (     0          0         -1      )       (  0.5000000 )

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


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

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

 cart.    s(15) = (  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 = 16     inv. 180 deg rotation - cart. axis [1,0,0]   

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

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


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

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

 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) = (     0          0          1      )    f =(  0.0000000 )
                  (     1          0          0      )       (  0.5000000 )
                  (     0         -1          0      )       ( -0.5000000 )

 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          0          1      )    f =(  0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          1          0      )       (  0.0000000 )

 cart.    s(19) = (  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 = 20     inv. 120 deg rotation - cart. axis [1,-1,1]  

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

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


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

 cryst.   s(21) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          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      )       ( -0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )

 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          1          0      )    f =( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )
                  (     1          0          0      )       (  0.5000000 )

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


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

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

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


     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
                                                                 
     3C2      2    3    4
                                                                 
     4C3      9   12   10   11
                                                                 
     4C3'     5    7    8    6
                                                                 
     i       13
                                                                 
     3s_h    14   15   16
                                                                 
     4S6^5   21   24   22   23
                                                                 
     4S6     17   19   20   18
                                                                 

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Fe  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
         3           Fe  tau(   3) = (   0.5000000   0.0000000   0.5000000  )
         4           Fe  tau(   4) = (   0.0000000   0.5000000   0.5000000  )
         5           S   tau(   5) = (   0.3890000   0.3890000   0.3890000  )
         6           S   tau(   6) = (   0.8890000   0.1110000   0.6110000  )
         7           S   tau(   7) = (   0.6110000   0.8890000   0.1110000  )
         8           S   tau(   8) = (   0.1110000   0.6110000   0.8890000  )
         9           S   tau(   9) = (   0.6110000   0.6110000   0.6110000  )
        10           S   tau(  10) = (   0.1110000   0.8890000   0.3890000  )
        11           S   tau(  11) = (   0.3890000   0.1110000   0.8890000  )
        12           S   tau(  12) = (   0.8890000   0.3890000   0.1110000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Fe  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Fe  tau(   2) = (  0.5000000  0.5000000  0.0000000  )
         3           Fe  tau(   3) = (  0.5000000  0.0000000  0.5000000  )
         4           Fe  tau(   4) = (  0.0000000  0.5000000  0.5000000  )
         5           S   tau(   5) = (  0.3890000  0.3890000  0.3890000  )
         6           S   tau(   6) = (  0.8890000  0.1110000  0.6110000  )
         7           S   tau(   7) = (  0.6110000  0.8890000  0.1110000  )
         8           S   tau(   8) = (  0.1110000  0.6110000  0.8890000  )
         9           S   tau(   9) = (  0.6110000  0.6110000  0.6110000  )
        10           S   tau(  10) = (  0.1110000  0.8890000  0.3890000  )
        11           S   tau(  11) = (  0.3890000  0.1110000  0.8890000  )
        12           S   tau(  12) = (  0.8890000  0.3890000  0.1110000  )

     number of k points=    11  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0160000
        k(    2) = (   0.0000000   0.0000000   0.2000000), wk =   0.0960000
        k(    3) = (   0.0000000   0.0000000   0.4000000), wk =   0.0960000
        k(    4) = (   0.0000000   0.2000000   0.2000000), wk =   0.1920000
        k(    5) = (   0.0000000   0.2000000   0.4000000), wk =   0.1920000
        k(    6) = (   0.0000000   0.4000000   0.4000000), wk =   0.1920000
        k(    7) = (   0.2000000   0.2000000   0.2000000), wk =   0.1280000
        k(    8) = (   0.2000000   0.2000000   0.4000000), wk =   0.3840000
        k(    9) = (   0.2000000   0.4000000   0.4000000), wk =   0.3840000
        k(   10) = (   0.4000000   0.4000000   0.4000000), wk =   0.1280000
        k(   11) = (   0.0000000   0.4000000   0.2000000), wk =   0.1920000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0160000
        k(    2) = (   0.0000000   0.0000000   0.2000000), wk =   0.0960000
        k(    3) = (   0.0000000   0.0000000   0.4000000), wk =   0.0960000
        k(    4) = (   0.0000000   0.2000000   0.2000000), wk =   0.1920000
        k(    5) = (   0.0000000   0.2000000   0.4000000), wk =   0.1920000
        k(    6) = (   0.0000000   0.4000000   0.4000000), wk =   0.1920000
        k(    7) = (   0.2000000   0.2000000   0.2000000), wk =   0.1280000
        k(    8) = (   0.2000000   0.2000000   0.4000000), wk =   0.3840000
        k(    9) = (   0.2000000   0.4000000   0.4000000), wk =   0.3840000
        k(   10) = (   0.4000000   0.4000000   0.4000000), wk =   0.1280000
        k(   11) = (   0.0000000   0.4000000   0.2000000), wk =   0.1920000

     Dense  grid:   263859 G-vectors     FFT dimensions: (  80,  80,  80)

     Smooth grid:    84247 G-vectors     FFT dimensions: (  60,  60,  60)
-------------- next part --------------

     Program PWSCF v.5.1.1 (svn rev. 11403) starts on 22Feb2015 at 17:21:21 

     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

     Serial version
     Reading input from boh.in

     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 Fe.pw-mt_fhi.UPF: wavefunction(s)  4f renormalized
               file S.pw-mt_fhi.UPF: wavefunction(s)  4f renormalized
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2321    2321    641                84247    84247   12197
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.2100  a.u.
     unit-cell volume          =    1064.3323 (a.u.)^3
     number of atoms/cell      =           12
     number of atomic types    =            2
     number of electrons       =        80.00
     number of Kohn-Sham states=           48
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     280.0000  Ry
     convergence threshold     =      1.0E-04
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA-PW ( 1  4  0  0 0 0)
     nstep                     =           50


     celldm(1)=  10.210000  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

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


     PseudoPot. # 1 for Fe read from file:
     ./Fe.pw-mt_fhi.UPF
     MD5 check sum: 40ee815aaab4acb926847c27009285e2
     Pseudo is Norm-conserving, Zval =  8.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
     Using radial grid of  521 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   2
                l(3) =   3

     PseudoPot. # 2 for  S read from file:
     ./S.pw-mt_fhi.UPF
     MD5 check sum: d54d28406084323b3c894f38c8f5e215
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
     Using radial grid of  501 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Fe             8.00    55.84500     Fe( 1.00)
        S              6.00    32.06600      S( 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) = (    -1          0          0      )    f =(  0.5000000 )
                  (     0         -1          0      )       (  0.0000000 )
                  (     0          0          1      )       ( -0.5000000 )

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


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

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

 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) = (     1          0          0      )    f =( -0.5000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

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


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

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

 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) = (     0          0         -1      )    f =(  0.0000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          1          0      )       (  0.5000000 )

 cart.    s( 6) = (  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 =  7     120 deg rotation - cart. axis [1,1,-1]       

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

 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 =(  0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )
                  (     0         -1          0      )       ( -0.5000000 )

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


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

 cryst.   s( 9) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          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      )       (  0.5000000 )
                  (     1          0          0      )       (  0.0000000 )

 cart.    s(10) = (  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 = 11     120 deg rotation - cart. axis [1,-1,-1]      

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

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


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

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

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


      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) = (     1          0          0      )    f =( -0.5000000 )
                  (     0          1          0      )       (  0.0000000 )
                  (     0          0         -1      )       (  0.5000000 )

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


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

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

 cart.    s(15) = (  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 = 16     inv. 180 deg rotation - cart. axis [1,0,0]   

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

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


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

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

 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) = (     0          0          1      )    f =(  0.0000000 )
                  (     1          0          0      )       (  0.5000000 )
                  (     0         -1          0      )       ( -0.5000000 )

 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          0          1      )    f =(  0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          1          0      )       (  0.0000000 )

 cart.    s(19) = (  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 = 20     inv. 120 deg rotation - cart. axis [1,-1,1]  

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

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


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

 cryst.   s(21) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          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      )       ( -0.5000000 )
                  (    -1          0          0      )       (  0.0000000 )

 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          1          0      )    f =( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )
                  (     1          0          0      )       (  0.5000000 )

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


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

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

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


     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
                                                                 
     3C2      2    3    4
                                                                 
     4C3      9   12   10   11
                                                                 
     4C3'     5    7    8    6
                                                                 
     i       13
                                                                 
     3s_h    14   15   16
                                                                 
     4S6^5   21   24   22   23
                                                                 
     4S6     17   19   20   18
                                                                 

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Fe  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
         3           Fe  tau(   3) = (   0.5000000   0.0000000   0.5000000  )
         4           Fe  tau(   4) = (   0.0000000   0.5000000   0.5000000  )
         5           S   tau(   5) = (   0.3890000   0.3890000   0.3890000  )
         6           S   tau(   6) = (   0.8890000   0.1110000   0.6110000  )
         7           S   tau(   7) = (   0.6110000   0.8890000   0.1110000  )
         8           S   tau(   8) = (   0.1110000   0.6110000   0.8890000  )
         9           S   tau(   9) = (   0.6110000   0.6110000   0.6110000  )
        10           S   tau(  10) = (   0.1110000   0.8890000   0.3890000  )
        11           S   tau(  11) = (   0.3890000   0.1110000   0.8890000  )
        12           S   tau(  12) = (   0.8890000   0.3890000   0.1110000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Fe  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Fe  tau(   2) = (  0.5000000  0.5000000  0.0000000  )
         3           Fe  tau(   3) = (  0.5000000  0.0000000  0.5000000  )
         4           Fe  tau(   4) = (  0.0000000  0.5000000  0.5000000  )
         5           S   tau(   5) = (  0.3890000  0.3890000  0.3890000  )
         6           S   tau(   6) = (  0.8890000  0.1110000  0.6110000  )
         7           S   tau(   7) = (  0.6110000  0.8890000  0.1110000  )
         8           S   tau(   8) = (  0.1110000  0.6110000  0.8890000  )
         9           S   tau(   9) = (  0.6110000  0.6110000  0.6110000  )
        10           S   tau(  10) = (  0.1110000  0.8890000  0.3890000  )
        11           S   tau(  11) = (  0.3890000  0.1110000  0.8890000  )
        12           S   tau(  12) = (  0.8890000  0.3890000  0.1110000  )

     number of k points=    11  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0160000
        k(    2) = (   0.0000000   0.0000000   0.2000000), wk =   0.0960000
        k(    3) = (   0.0000000   0.0000000   0.4000000), wk =   0.0960000
        k(    4) = (   0.0000000   0.2000000   0.2000000), wk =   0.1920000
        k(    5) = (   0.0000000   0.2000000   0.4000000), wk =   0.1920000
        k(    6) = (   0.0000000   0.4000000   0.4000000), wk =   0.1920000
        k(    7) = (   0.2000000   0.2000000   0.2000000), wk =   0.1280000
        k(    8) = (   0.2000000   0.2000000   0.4000000), wk =   0.3840000
        k(    9) = (   0.2000000   0.4000000   0.4000000), wk =   0.3840000
        k(   10) = (   0.4000000   0.4000000   0.4000000), wk =   0.1280000
        k(   11) = (   0.0000000   0.4000000   0.2000000), wk =   0.1920000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0160000
        k(    2) = (   0.0000000   0.0000000   0.2000000), wk =   0.0960000
        k(    3) = (   0.0000000   0.0000000   0.4000000), wk =   0.0960000
        k(    4) = (   0.0000000   0.2000000   0.2000000), wk =   0.1920000
        k(    5) = (   0.0000000   0.2000000   0.4000000), wk =   0.1920000
        k(    6) = (   0.0000000   0.4000000   0.4000000), wk =   0.1920000
        k(    7) = (   0.2000000   0.2000000   0.2000000), wk =   0.1280000
        k(    8) = (   0.2000000   0.2000000   0.4000000), wk =   0.3840000
        k(    9) = (   0.2000000   0.4000000   0.4000000), wk =   0.3840000
        k(   10) = (   0.4000000   0.4000000   0.4000000), wk =   0.1280000
        k(   11) = (   0.0000000   0.4000000   0.2000000), wk =   0.1920000

     Dense  grid:    84247 G-vectors     FFT dimensions: (  60,  60,  60)


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