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

[Giovanni Cantele]

Maybe someone more expert about pw.x structure might be more helpful and say if my guess is right. My, possibly wrong, guess is that while in the second run the number of electrons is calculated from the self-consistent charge density generated by the first, scf, run, the total charge is calculated from the pseudos. Moreover, when you set “calculation=‘bands’” the atomic positions are no longer read from the input file, but from the output of the previous run as well. However, because in the second input file, in the ATOMIC_SPECIES card, you exchanged the Cs and I lines, it MIGHT be (but, I repeat, i could be wrong) that the “Cs” positions read from the previous output are attributed to the I pseudo and viceversa for “I” positions. If this is the case, the total charge will be definitely wrong and different from the number of electrons.

Try first to give the two lines the same order as in the scf run, if it doesn’t work, other hints will be needed!

Giovanni


> On 07 Jun 2016, at 05:39, efi dwi indari <efidwiindari at gmail.com> wrote:
> 
> 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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