Hello qe users,
I am performing the calculation of the relaxed structure of a supercell of
Fe(CO)5 (Z=4, C2/c).
After the first scf cycle (CG style diagonalization) the new energy of the
system is calculated.
In the next cycle the scf does not converge after 1000 steps.
I believe this comes from incorrect input.
Were could the error in the input be?
The coordinates of the supercell I have extracted from the supplementary
material of the article https://doi.org/10.1038/srep15139.
Here are some parts of the output:
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 1803.9 secs
......
iteration # 32 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.04E-09, avg # of iterations = 3.1
total cpu time spent up to now is 43842.1 secs
total energy = -1850.88412269 Ry
Harris-Foulkes estimate = -1850.88412271 Ry
estimated scf accuracy < 0.00000137 Ry
iteration # 33 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
ethr = 5.19E-10, avg # of iterations = 3.1
total cpu time spent up to now is 45086.7 secs
End of self-consistent calculation
...
Total force = 27.930798 Total SCF correction = 0.002498
Computing stress (Cartesian axis) and pressure
Message from routine stres:
noncollinear stress + GGA not implemented
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -1850.8841224519 Ry
new trust radius = 0.5000000000 bohr
new conv_thr = 0.0000010000 Ry
...
Writing output data file pwscf.save/
Message from routine punch:
wavefunctions written to file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 45155.5 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 27.7
...
iteration #999 ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 1.04E-08, avg # of iterations = 8.9
total cpu time spent up to now is 2033318.7 secs
total energy = -1859.84580191 Ry
Harris-Foulkes estimate = -1859.84718501 Ry
estimated scf accuracy < 0.25486994 Ry
iteration #*** ecut= 80.00 Ry beta= 0.70
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 1.04E-08, avg # of iterations = 9.4
total cpu time spent up to now is 2036333.6 secs
total energy = -1859.85310299 Ry
Harris-Foulkes estimate = -1859.84865768 Ry
estimated scf accuracy < 0.25711820 Ry
End of self-consistent calculation
convergence NOT achieved after *** iterations: stopping
I also attach the input.
Thanks
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