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<br>
Hello,<br>
 <br>
I try to do calculations for noncentrosymmetric superconductor
CaIrSi3 ( tetragonal BaNiSn3-type crystal<br>
structure, with space group I4mm (no. 107)) using QE 6.3:Â <br>
 <br>
************************************************************************<br>
&SYSTEM<br>
      ibrav = 0<br>
celldm(1)=7.90529<br>
nat=5<br>
ntyp=3<br>
 <br>
/<br>
 <br>
 <br>
 <br>
 CELL_PARAMETERS alat<br>
 1.000000000000000  0.000000000000000  0.000000000000000<br>
 0.000000000000000  1.000000000000000  0.000000000000000<br>
 0.500000000000000  0.500000000000000  1.180025338847321<br>
 <br>
 <br>
 <br>
  <br>
ATOMIC_POSITIONS (crystal)<br>
Ir  0.763090000000000  0.763090000000000  0.473820000000000<br>
Ca  0.409750000000000  0.409750000000000  0.180500000000000<br>
Si  0.650890000000000  0.150890000000000  0.698220000000000<br>
Si  0.150890000000000  0.650890000000000  0.698220000000000<br>
Si  0.000000000000000  0.000000000000000  0.000000000000000<br>
 <br>
******************************************************************************<br>
 <br>
scf goes fine and I get at the beginning of the output:<br>
       <br>
  bravais-lattice index    =           0<br>
    lattice parameter (alat) =      7.9053 a.u.<br>
    unit-cell volume         =    582.9680 (a.u.)^3<br>
    number of atoms/cell     =           5<br>
    number of atomic types   =           3<br>
     <br>
 <br>
    celldm(1)=  7.905290 celldm(2)=  0.000000 celldm(3)= Â
0.000000<br>
    celldm(4)=  0.000000 celldm(5)=  0.000000 celldm(6)= Â
0.000000<br>
 <br>
    crystal axes: (cart. coord. in units of alat)<br>
              a(1) = (  1.000000  0.000000  0.000000 )<br>
              a(2) = (  0.000000  1.000000  0.000000 )<br>
              a(3) = (  0.500000  0.500000  1.180025 )<br>
 <br>
    reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
              b(1) = ( 1.000000 0.000000 -0.423720 )<br>
              b(2) = ( 0.000000 1.000000 -0.423720 )<br>
              b(3) = ( 0.000000 0.000000 0.847439 )<br>
 <br>
 <br>
     <br>
But when I start ph.x calculation (in the same folder using
exactly the same values) I get:<br>
    <br>
    <br>
    bravais-lattice index    =           0<br>
    lattice parameter (alat) =      7.9053 a.u.<br>
    unit-cell volume         =    582.9680 (a.u.)^3<br>
    number of atoms/cell     =           5<br>
    number of atomic types   =           3<br>
     <br>
 <br>
 <br>
    celldm(1)=  15.81058 celldm(2)=  Infinity celldm(3)=  Â
0.68783<br>
    celldm(4)=   0.00000 celldm(5)=   0.36346 celldm(6)=  Â
0.00000<br>
 <br>
    crystal axes: (cart. coord. in units of alat)<br>
              a(1) = ( 1.0000 0.0000 0.0000 )<br>
              a(2) = ( 0.0000 1.0000 0.0000 )<br>
              a(3) = ( 0.5000 0.5000 1.1800 )<br>
 <br>
    reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
              b(1) = ( 1.0000 0.0000 -0.4237 )<br>
              b(2) = ( 0.0000 1.0000 -0.4237 )<br>
              b(3) = ( 0.0000 0.0000 0.8474 )<br>
 <br>
 <br>
Why there are such differences in celldm? <br>
 <br>
--Â <br>
with regards<br>
 <br>
Arena Konta<br>
The Institute of Thermophysics in Novosibirsk Scientific Center<br>
    <br>
<br>
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