<br>
<br>
  Respected Sir,<br>
<br>
  Thank you for your kind reply.<br>
<br>
  But  I'm unable to find out what should I change to get a good convergence. I have <br>
  used the pseudopotential given in pwscf website only.<br>
  Here is my input file:<br>
<br>
 &control<br>
    calculation='scf'<br>
    restart_mode='from_scratch',<br>
    prefix='LaMnO3',<br>
    pseudo_dir = '/home/srijan/pseudo/',<br>
    outdir='/home/srijan/srijan/lamno3/tmp/'<br>
    tstress = .true.<br>
    tprnfor = .true.<br>
 /<br>
 &system<br>
    ibrav=  1,  celldm(1) =14.8,<br>
    nat= 5, ntyp= 3,<br>
    ecutwfc =30.0,<br>
    ecutrho=150.0,<br>
    occupations='smearing',<br>
    smearing='methfessel-paxton',<br>
    degauss=0.03<br>
    nbnd=55,<br>
/<br>
&electrons<br>
conv_thr=1.0d-6,<br>
mixing_beta=0.4,<br>
<br>
 /<br>
ATOMIC_SPECIES<br>
 La  138.91  La.pbe-nsp-van.UPF<br>
 Mn   54.93  Mn.pbe-sp-van.UPF<br>
 O    16.00  O.pbe-van_bm.UPF<br>
ATOMIC_POSITIONS<br>
 Mn       0.000     0.000    0.000<br>
 La       0.500     0.500    0.500<br>
 O        0.000     0.500    0.500<br>
 O        0.500     0.500    0.000<br>
 O        0.500     0.000    0.500<br>
K_POINTS {automatic}<br>
 4 4 4  0 0 0<br>
<br>
<br>
<br>
<span class="gmail_quote"></span>  I want to know why my program
is converging> for < 4.1 angstrom but
not>    for > 4.1 angstrom (even after 100
iterations)?????????  Why 4.1> angstrom is so sensitive???<br>
<br>
The problem is only with the new verson 3.1.1 but the program is converging at verson 2.0.<br>
<br>
<br>
<br>
The another problem I'm facing with the el ph calculation.<br>
<br>
 running the scf calculation with dense k-point grid...2<br>
  done<br>
  running the scf calculation...2<br>
  done<br>
  running the el-ph calculation...2<br>
  done<br>
  running q2r...forrtl: severe (24): end-of-file during read, unit 5, file stdin<br>
Image             
PC       
Routine           
Line        Source<br>
q2r.x             
083220B2 
Unknown              
Unknown  Unknown<br>
q2r.x             
08320605 
Unknown              
Unknown  Unknown<br>
q2r.x             
08300D3D 
Unknown              
Unknown  Unknown<br>
q2r.x             
082CAA2E 
Unknown              
Unknown  Unknown<br>
q2r.x             
082CA75E 
Unknown              
Unknown  Unknown<br>
q2r.x             
082DEFC8 
Unknown              
Unknown  Unknown<br>
q2r.x             
0804D811 
Unknown              
Unknown  Unknown<br>
q2r.x             
0804D3D5 
Unknown              
Unknown  Unknown<br>
libc.so.6         
00BB0E23 
Unknown              
Unknown  Unknown<br>
q2r.x             
0804D311 
Unknown              
Unknown  Unknown<br>
  done<br>
  running matdyn for frequency calculation...forrtl: No such file or directory<br>
forrtl: severe (29): file not found,<br>
<br>
Looking forward to your soonest reply.<br>
 <br>
With best regards,<br>
Srijan <br>
<br>
<br>
<br>
<br>