[Pw_forum] Relaxation says max steps reached despite changing nsteps

[Alejandro Suarez]

Hello,

In my relaxation calculation, my job always finishes with the following 
lines:
------------
  The maximum number of steps has been reached.

      End of BFGS Geometry Optimization
Begin final coordinates
...
--------------
To remedy this, I changed nstep to and electron_maxstep to 999 in my 
input file, however the failure continues.
This happens both in a restarted calculation or when the calculation is 
redone from scratch (and the save files are deleted).

Here is a copy of my input file:
------------------
&control
     calculation='relax',
     restart_mode='from_scratch',
     prefix='4-BN-Gr',
     pseudo_dir = '../pseudos',
     outdir='../save',
     etot_conv_thr = 1.0D-5
     forc_conv_thr = 1.0D-4
     tefield=.true.
     dipfield=.true.
     nstep = 999,
  /
  &system
     ibrav=  4,
     A=2.44624, C=33.0,
     nat=  10, ntyp= 3,
     ecutwfc = 45.0,
     ecutrho = 300.0,
     occupations='smearing',
     degauss = 0.005


     edir=3,
     emaxpos=0.696
     eopreg=0.045
     eamp=0
  /
  &electrons
   conv_thr = 1.0D-8,
   electron_maxstep = 999
  /
  &ions
  /
ATOMIC_SPECIES
  B 10.81   B.pz-n-kjpaw_psl.0.1.UPF
  C 12.01   C.pz-n-kjpaw_psl.0.1.UPF
  N 14.007  N.pz-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS crystal
  B  0.666666667       0.333333333       0.000000000 0 0 0
  N  0.333333333       0.666666667       0.000000000 0 0 0
  N  0.666666667       0.333333333       0.098182000
  B  0.333333333       0.666666667       0.098182000
  B  0.666666667       0.333333333       0.196364000
  N  0.333333333       0.666666667       0.196364000
  N  0.666666667       0.333333333       0.294545000
  B  0.333333333       0.666666667       0.294545000
  C  0.333333333       0.666666667       0.391818000
  C  0.666666667       0.333333333       0.391818000
K_POINTS {automatic}
10 10 1 0 0 0
--------------------

Any help would be greatly appreciated.

Thank you,

-- 

Alejandro Suarez
NRC Research Associate
Naval Research Laboratory, Code 6877
4555 Overlook Ave., SW
Washington, DC 20375
Phone: (202) 404-4635