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["D. R. Hamann" <drh@bell-labs.com>]

Dear Alexey & all,

As speculated in my last posting in this string, setting optnlxccc = 2 does resolve the problem.  The attached summary shows that this reduces the discrepancy between the Murnaghan-fit acell and the value obtained with built-in optimization to 0.04%. The discrepancy is 1.6% with the default value optnlxccc = 1.  The 3rd-derivative core-charge continuity apparently present in Alexey's FHI pseudopotential is clearly adequate to take advantage of this option.  The option became available in 4.4.*.

Don Hamann


Alexey Dick wrote:

Dear all,

In case someone needs more details to resolve the problem i send the complete input environment (input files/pseudopotentials), output and result files. Please find them attached as "cell_optimization.tar.gz" file. I hope this can help to fix the problem. Thank you for support,

With best wishes,
Alexey

=============================================
Alexey Dick
Abteilung Computer-Gestütztes Material-Design
Max-Planck-Institut für Eisenvorschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf, Germany
Tel: +49(211)6792-283
=============================================

-- 
D. R. Hamann				Phone: 908-582-4454
Director, Theoretical Materials    	Fax:   908-582-4702
  Physics Research (retired)		email: drh@physics.bell-labs.com
Bell Laboratories 
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA

MnN, rocksalt
ixc = 7 (PW91 GGA)

optnlxccc = 2 (use psp6cc_drh.F90)


psps:
        mn:eq:lda:tm:23t-24t-1.0e-23t:p1.02:ls.cpi
        n:ca:lda:tm:145t-145t-145t:p0.0:ld.cpi

        acell = 7.6434464 (Murnaghan fit)
        acell = 7.6402644454E+00 (optimization)
        difference 0.04%

acell              etot               sigma(1 1)

6.5000000000E+00  -3.1976459790E+01  -1.76906625E-02
6.6000000000E+00  -3.2028087066E+01  -1.46052592E-02
6.7000000000E+00  -3.2071605940E+01  -1.18571128E-02
6.8000000000E+00  -3.2107966450E+01  -9.46987577E-03
6.9000000000E+00  -3.2137988223E+01  -7.56389480E-03
7.0000000000E+00  -3.2162395863E+01  -5.94879955E-03
7.1000000000E+00  -3.2181843873E+01  -4.56229360E-03
7.2000000000E+00  -3.2196996663E+01  -3.36746845E-03
7.3000000000E+00  -3.2208334247E+01  -2.36068313E-03
7.4000000000E+00  -3.2216168870E+01  -1.54097791E-03
7.5000000000E+00  -3.2221004087E+01  -8.36154679E-04
7.6000000000E+00  -3.2223141290E+01  -2.09558797E-04
7.7000000000E+00  -3.2222988072E+01   2.71152384E-04
7.8000000000E+00  -3.2220817964E+01   6.79576464E-04
7.9000000000E+00  -3.2216848042E+01   1.02923621E-03
8.0000000000E+00  -3.2211306186E+01   1.29520999E-03
8.1000000000E+00  -3.2204499383E+01   1.51416680E-03
8.2000000000E+00  -3.2196602542E+01   1.67181993E-03
8.3000000000E+00  -3.2187802941E+01   1.78214652E-03
8.4000000000E+00  -3.2178251547E+01   1.85145722E-03
8.5000000000E+00  -3.2168129952E+01   1.89991769E-03