[Pw_forum] Error in routine potinit (1): starting and expected charges differ

[efi dwi indari]

Dear all,

I am now calculating nscf of my system : CsPbI3 with Quantum Espresso 5.0.2
in Ubuntu 14.04. Normally I never had an error while running nscf
calculation but recently I got this notifications:

Error in routine potinit (1): starting and expected charges differ

FYI, the system has no total charge and I do not aim to change the charge
too. There was a discussion found out on google that it may be due to the
old version of compiler but this error only appeared in this CsPbI3 system
while calculations of other systems were going well. Hence, I was thinking
it is not a problem of compiler version. Besides, as I aim to compare the
difference of smearing type, I also had run this calculation with 'mv'
smearing but they both gave the same error message.

Could any body please comment and/or give a suggestion for this case?

Thank you very much in advance.

Best Regards,

Efi Dwi Indari
Research Assistant at Institut Teknologi Bandung, Indonesia

PS: Please kindly find below both the scf and nscf input files.

scf input file :

&control
 pseudo_dir='/share/apps/espresso-5.0.2/pseudo/',
 outdir='/home/efidwiindari/CsPI/',
 prefix='CsPIgs'
 wf_collect=.TRUE.
 verbosity='high'
/
&system
 ibrav=8,
 a=10.458100043501,
 b=4.80100001834430401,
 c=17.776100068719696168,
 nat=5,
 ntyp=3,
 ecutwfc= 40.0,
 ecutrho= 320.0,
 occupations='smearing',
 smearing='mp',
 degauss=0.01,
 tot_charge=0.0,
/
&electrons
 mixing_beta=0.4,
/
ATOMIC_SPECIES
 Pb 207.20 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
 Cs 132.91 Cs.pbe-mt_bw.UPF
 I 126.90 I.pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS crystal
 Pb      0.000000000   0.000000000   0.000000000
 Cs      0.500000000   0.500000000   0.500000000
 I        0.500000000   0.000000000   0.000000000
 I        0.000000000   0.500000000   0.000000000
 I        0.000000000   0.000000000   0.500000000
K_POINTS automatic
 6 12 3 0 0 0

nscf input file:

&control
 calculation='bands'
 pseudo_dir='/share/apps/espresso-5.0.2/pseudo/',
 outdir='/home/efidwiindari/CsPI/',
 prefix='CsPIgs'
 verbosity='high'
 wf_collect=.TRUE.
/
&system
 ibrav=8,
 a=10.458100043501,
 b=4.80100001834430401,
 c=17.776100068719696168,
 nat=5,
 ntyp=3,
 ecutwfc= 40.0,
 ecutrho= 320.0,
 occupations='smearing',
 smearing='mp',
 degauss=0.01,
 nbnd=22,
 tot_charge=0.0,
/
&electrons
 mixing_beta=0.4,
/
&bands
/
ATOMIC_SPECIES
 Pb 207.20 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
 I 126.90 I.pbe-n-rrkjus_psl.0.2.UPF
 Cs 132.91 Cs.pbe-mt_bw.UPF
ATOMIC_POSITIONS crystal
 Pb     0.000000000   0.000000000   0.000000000
 Cs     0.500000000   0.500000000   0.500000000
 I        0.500000000   0.000000000   0.000000000
 I        0.000000000   0.500000000   0.000000000
 I        0.000000000   0.000000000   0.500000000
K_POINTS
 13
 0.0 0.0 0.0 1  !G
 0.5 0.0 0.0 2  !X
 0.5 0.5 0.0 3  !S
 0.0 0.5 0.0 4  !Y
 0.0 0.0 0.0 5  !G
 0.0 0.0 0.5 6  !Z
 0.5 0.0 0.5 7  !U
 0.5 0.5 0.5 8  !R
 0.0 0.5 0.5 9  !T
 0.0 0.0 0.5 10 !Z
 0.0 0.5 0.5 11 !T
 0.5 0.0 0.0 12 !X
 0.5 0.5 0.5 13 !R
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