I am a sort-of-beginner in Quantum Espresso. I do understand certain terminology in the INPUT file but I am faced with a dilemma. I have been trying to optimize $\ce{Fe}(110)$ system of 100 atoms using the relax
keyword. I would like to know if my input file has any mistakes, as I am not able to achieve convergence even after a 1000 iterations.
Below, I have added the INPUT and OUTPUT files.
I realize that the Total Energy is very different at every iteration, but is it supposed to be like that after 1000 iterations. Any help or advice would be much appreciated.
INPUT
&CONTROL
calculation = "relax"
forc_conv_thr = 1.00000e-03
max_seconds = 1.72800e+05
nstep = 201
pseudo_dir = "C:\Users\ECR2017-001147-SYS-2\.burai\.pseudopot"
/
&SYSTEM
a = 2.02685e+01
angle1(1) = 0.00000e+00
angle2(1) = 0.00000e+00
b = 1.43320e+01
c = 3.02685e+01
degauss = 2.00000e-02
ecutrho = 3.00000e+02
ecutwfc = 3.00000e+01
ibrav = 9
nat = 100
nspin = 1
ntyp = 1
occupations = "smearing"
smearing = "marzari-vanderbilt"
starting_magnetization(1) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 1000
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
/
K_POINTS {gamma}
ATOMIC_SPECIES
Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Fe 0.000000 0.000000 22.161105
Fe 0.000000 0.000000 26.214807 0 0 0
Fe -2.026851 1.433200 22.161105
Fe -2.026851 1.433200 26.214807 0 0 0
Fe -4.053702 2.866400 22.161105
Fe -4.053702 2.866400 26.214807 0 0 0
Fe -6.080553 4.299600 22.161105
Fe -6.080553 4.299600 26.214807 0 0 0
Fe -8.107403 5.732800 22.161105
Fe -8.107403 5.732800 26.214807 0 0 0
Fe 2.026851 1.433200 22.161105
Fe 2.026851 1.433200 26.214807 0 0 0
Fe 0.000000 2.866400 22.161105
Fe 0.000000 2.866400 26.214807 0 0 0
Fe -2.026851 4.299600 22.161105
Fe -2.026851 4.299600 26.214807 0 0 0
Fe -4.053702 5.732800 22.161105
Fe -4.053702 5.732800 26.214807 0 0 0
Fe -6.080553 7.166000 22.161105
Fe -6.080553 7.166000 26.214807 0 0 0
Fe 4.053702 2.866400 22.161105
Fe 4.053702 2.866400 26.214807 0 0 0
Fe 2.026851 4.299600 22.161105
Fe 2.026851 4.299600 26.214807 0 0 0
Fe 0.000000 5.732800 22.161105
Fe 0.000000 5.732800 26.214807 0 0 0
Fe -2.026851 7.166000 22.161105
Fe -2.026851 7.166000 26.214807 0 0 0
Fe -4.053702 8.599200 22.161105
Fe -4.053702 8.599200 26.214807 0 0 0
Fe 6.080553 4.299600 22.161105
Fe 6.080553 4.299600 26.214807 0 0 0
Fe 4.053702 5.732800 22.161105
Fe 4.053702 5.732800 26.214807 0 0 0
Fe 2.026851 7.166000 22.161105
Fe 2.026851 7.166000 26.214807 0 0 0
Fe 0.000000 8.599200 22.161105
Fe 0.000000 8.599200 26.214807 0 0 0
Fe -2.026851 10.032400 22.161105
Fe -2.026851 10.032400 26.214807 0 0 0
Fe 8.107403 5.732800 22.161105
Fe 8.107403 5.732800 26.214807 0 0 0
Fe 6.080553 7.166000 22.161105
Fe 6.080553 7.166000 26.214807 0 0 0
Fe 4.053702 8.599200 22.161105
Fe 4.053702 8.599200 26.214807 0 0 0
Fe 2.026851 10.032400 22.161105
Fe 2.026851 10.032400 26.214807 0 0 0
Fe 0.000000 11.465600 22.161105
Fe 0.000000 11.465600 26.214807 0 0 0
Fe 0.000000 1.433200 24.187956
Fe 0.000000 1.433200 28.241658 0 0 0
Fe -2.026851 2.866400 24.187956
Fe -2.026851 2.866400 28.241658 0 0 0
Fe -4.053702 4.299600 24.187956
Fe -4.053702 4.299600 28.241658 0 0 0
Fe -6.080553 5.732800 24.187956
Fe -6.080553 5.732800 28.241658 0 0 0
Fe -8.107403 7.166000 24.187956
Fe -8.107403 7.166000 28.241658 0 0 0
Fe 2.026851 2.866400 24.187956
Fe 2.026851 2.866400 28.241658 0 0 0
Fe 0.000000 4.299600 24.187956
Fe 0.000000 4.299600 28.241658 0 0 0
Fe -2.026851 5.732800 24.187956
Fe -2.026851 5.732800 28.241658 0 0 0
Fe -4.053702 7.166000 24.187956
Fe -4.053702 7.166000 28.241658 0 0 0
Fe -6.080553 8.599200 24.187956
Fe -6.080553 8.599200 28.241658 0 0 0
Fe 4.053702 4.299600 24.187956
Fe 4.053702 4.299600 28.241658 0 0 0
Fe 2.026851 5.732800 24.187956
Fe 2.026851 5.732800 28.241658 0 0 0
Fe 0.000000 7.166000 24.187956
Fe 0.000000 7.166000 28.241658 0 0 0
Fe -2.026851 8.599200 24.187956
Fe -2.026851 8.599200 28.241658 0 0 0
Fe -4.053702 10.032400 24.187956
Fe -4.053702 10.032400 28.241658 0 0 0
Fe 6.080553 5.732800 24.187956
Fe 6.080553 5.732800 28.241658 0 0 0
Fe 4.053702 7.166000 24.187956
Fe 4.053702 7.166000 28.241658 0 0 0
Fe 2.026851 8.599200 24.187956
Fe 2.026851 8.599200 28.241658 0 0 0
Fe 0.000000 10.032400 24.187956
Fe 0.000000 10.032400 28.241658 0 0 0
Fe -2.026851 11.465600 24.187956
Fe -2.026851 11.465600 28.241658 0 0 0
Fe 8.107403 7.166000 24.187956
Fe 8.107403 7.166000 28.241658 0 0 0
Fe 6.080553 8.599200 24.187956
Fe 6.080553 8.599200 28.241658 0 0 0
Fe 4.053702 10.032400 24.187956
Fe 4.053702 10.032400 28.241658 0 0 0
Fe 2.026851 11.465600 24.187956
Fe 2.026851 11.465600 28.241658 0 0 0
Fe 0.000000 12.898800 24.187956
Fe 0.000000 12.898800 28.241658 0 0 0
OUTPUT
iteration #997 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 12.0
negative rho (up, down): 1.395E-02 0.000E+00
total cpu time spent up to now is 22170.2 secs
total energy = -5973.86651878 Ry
estimated scf accuracy < 5458.14010799 Ry
iteration #998 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 10.0
negative rho (up, down): 1.534E-02 0.000E+00
total cpu time spent up to now is 22192.6 secs
total energy = -5974.20572642 Ry
estimated scf accuracy < 5314.30707048 Ry
iteration #999 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 11.0
negative rho (up, down): 1.396E-02 0.000E+00
total cpu time spent up to now is 22216.5 secs
total energy = -5975.49792049 Ry
estimated scf accuracy < 5150.12853865 Ry
iteration #*** ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 10.0
negative rho (up, down): 1.289E-02 0.000E+00
total cpu time spent up to now is 22239.0 secs
total energy = -5926.34136165 Ry
estimated scf accuracy < 6965.42552475 Ry
End of self-consistent calculation
convergence NOT achieved after *** iterations: stopping
Writing config to output data dir ./pwscf.save/
Message from routine punch:
wavefunctions written to file
init_run : 6.72s CPU 7.14s WALL ( 1 calls)
electrons : 21312.84s CPU 22231.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.38s CPU 3.61s WALL ( 1 calls)
potinit : 1.01s CPU 1.05s WALL ( 1 calls)
hinit0 : 1.33s CPU 1.37s WALL ( 1 calls)
Called by electrons:
c_bands : 19475.35s CPU 20150.60s WALL ( 1000 calls)
sum_band : 1204.55s CPU 1345.18s WALL ( 1000 calls)
v_of_rho : 219.62s CPU 234.73s WALL ( 1001 calls)
newd : 342.84s CPU 427.16s WALL ( 1001 calls)
mix_rho : 44.44s CPU 46.55s WALL ( 1000 calls)
Called by c_bands:
init_us_2 : 65.20s CPU 65.53s WALL ( 2001 calls)
init_us_2:cp : 65.18s CPU 65.52s WALL ( 2001 calls)
regterg : 19356.44s CPU 20031.09s WALL ( 1000 calls)
Called by *egterg:
rdiaghg : 4324.36s CPU 4337.94s WALL ( 11588 calls)
h_psi : 9622.94s CPU 10165.80s WALL ( 11589 calls)
s_psi : 1153.42s CPU 1157.94s WALL ( 11589 calls)
g_psi : 37.50s CPU 37.78s WALL ( 10588 calls)
Called by h_psi:
h_psi:calbec : 1276.51s CPU 1321.47s WALL ( 11589 calls)
vloc_psi : 7109.30s CPU 7597.77s WALL ( 11589 calls)
add_vuspsi : 1148.67s CPU 1157.60s WALL ( 11589 calls)
General routines
calbec : 1422.99s CPU 1473.42s WALL ( 12589 calls)
fft : 133.28s CPU 146.87s WALL ( 11011 calls)
ffts : 4.20s CPU 4.74s WALL ( 2001 calls)
fftw : 4916.73s CPU 5316.44s WALL ( 4112726 calls)
interpolate : 15.78s CPU 17.07s WALL ( 1001 calls)
davcio : 0.01s CPU 0.22s WALL ( 19 calls)
Parallel routines
PWSCF : 5h55m CPU 6h10m WALL
This run was terminated on: 22:47:47 11May2022
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JOB DONE.
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