Hi,
I am getting the above error for the below given input. I have tried changing
various convergence parameters and tried different PP, as well. I have changed
the diagonalization scheme as well, but nothing works. Is the problem with
memory? is the problem in storage?
pwscf.in file:
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 1.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'GeO'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 5.6000000000d+02
ecutwfc = 7.0000000000d+01
ibrav = 0
nat = 10
nosym = .false.
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
diagonalization = 'cg'
conv_thr = 2.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&ions
/
&cell
cell_dofree='ibrav'
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Ga 0.4471966475 0.0000000011 0.6859179080
Ga 0.4700406687 0.5000000006 0.2052389384
Ga 0.5528033290 0.0000000011 0.3140819491
Ga 0.5299593078 0.5000000006 0.7947609187
O 0.4986323370 0.0000000011 0.2564910047
O 0.4421339927 0.5000000006 0.4357060552
O 0.4454990012 0.5000000006 0.8910470270
O 0.5013676996 0.0000000011 0.7435090276
O 0.5578659903 0.5000000006 0.5642939771
O 0.5545010086 0.5000000006 0.1089530053
K_POINTS automatic
1 11 6 0 0 0
CELL_PARAMETERS angstrom
37.3573379517 0.0000000000 0.0000000000
0.0000000000 3.0829679966 0.0000000000
-1.3900632723 0.0000000000 5.7093698156
The output looks like follows:
iteration # 14 ecut= 70.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
362 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
167615 MiB available memory on the node where the printing process lives
------------------
c_bands: 1 eigenvalues not converged
ethr = 5.11E-07, avg # of iterations = 3.9
negative rho (up, down): 2.218E-04 0.000E+00
total cpu time spent up to now is 2972.6 secs
WARNING: integrated charge= 87.99995884, expected= 88.00000000
total energy = -1362.09202471 Ry
estimated scf accuracy < 0.00383285 Ry
iteration # 15 ecut= 70.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
362 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
167615 MiB available memory on the node where the printing process lives
------------------
ethr = 5.11E-07, avg # of iterations = 3.6
negative rho (up, down): 2.213E-04 0.000E+00
total cpu time spent up to now is 2995.8 secs
WARNING: integrated charge= 87.99994787, expected= 88.00000000
total energy = -1362.09196168 Ry
estimated scf accuracy < 0.00285417 Ry
iteration # 16 ecut= 70.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
362 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
167616 MiB available memory on the node where the printing process lives
------------------
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.11E-07, avg # of iterations = 3.4
Best,
Eesha
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