ERROR: charge density could not be read from file CHGCAR for ICHARG>10

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Joseph Kaore

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Dec 7, 2020, 10:31:34 PM12/7/20
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Hello, I am trying to run a DOS calculation for the surface of Perovskite how ever I'm getting the following error:

LDA part: xc-table for Pade appr. of Perdew
 WARNING: stress and forces are not correct
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: small aliasing (wrap around) errors must be expected
 FFT: planning ...
 WAVECAR not read
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 WARNING: dimensions on CHGCAR file are different
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10
 ERROR: charge density could not be read from file CHGCAR for ICHARG>10

I copied the CHGCAR from the SCF calculation with CONTCAR from the relaxation calculation to a new directory along with the universal KPOINT file and edited the INCAR file with the inclusion of the tags LORBIT = 11, NEDOS =1000 and changed ICHARG = 2 to  ICHARG = 11.

I'm not sure why this error came about, can someone help?

KK M

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Dec 7, 2020, 11:29:58 PM12/7/20
to vasp-...@googlegroups.com
i think (though not sure) the FFT grid is not matching in both cases.
Pickup NGX, NGY, NGZ from SCF calculation and declare them manually in subsequent calculations/run. and see if there is any luck !!!


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