[CPMD-list] wavefunction optimize and property

[Axel Kohlmeyer]

>>> "ES" == Eduard Schreiner <eduard.schreiner at theochem.ruhr-uni-bochum.de> writes:


ES> A.Alaka wrote:
[...]

>> ** 
>> &PROP                                                                    **
>> ** 
>> STATES                                                                   **
>> ** 
>> 55                                                                       **
>> ** 

[...]
 
>> 
>> 
>> ================================================================
>> =               UNKNOWN KEYWORDS IN SECTION &PROP              =
>> = STATES
>> = 55
>> ================================================================
>> 
>> 
>> ****************************************************************
>> *                    PROPERTY CALCULATIONS                     *
>> ****************************************************************
>> 
>> RV30| WARNING! NO WAVEFUNCTION VELOCITIES
>> RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION
>> 
>> 
>> Does anyone know whats going on? I tried the same wavefunction 
>> optimization using the  FREE ENERGY FUNCTIONAL and got the error message:
>> 
>> ADJMU! THE NUMBER OF STATES [  44] IS TOO SMALL
>> 
>> 
>> PROGRAM STOPS IN SUBROUTINE ADJMU| BISECTION COULD NOT CONVERGE [PROC=   0]
>> Fatal error, aborting.
>> 

[...]


ES> Hey
ES> I do not exactly know if that is the reason, but check the manual for 
ES> the keyword STATES:
ES> "This keyword has to preceed the keyword OCCUPATION."

hi guys,
more importantly it needs to be given in the &SYSTEM section.
please see the warning in the output.

also, if you have unoccupied states, you probably need to run a
diagonalization first (e.g. by doing a KOHN-SHAM ENERGIES run).
please see the properties example in the cpmd-test distribution.

ES> Also it seems yo me that You are using not relevant keywords in the
ES> CPMD-section. I do not know if they have an effect.

this is very true. it is good practice to use only those keywords
that you need. some may have weird or unwanted side effects. nobody
yet had the time to check out all combinations of all keywords. 

any volunteers?

also it would be helpful, if people would post some more experiences
along the lines of: if you want to do X you first need to do Y and then
Z, but not A or B.

regards,
        axel.

ES> Regards
ES> Eddi
ES> -- 

ES> --

ES> =======================================================================
ES> Eduard Schreiner                        e-mail: eduard.schreiner at rub.de
ES> Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
ES> Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
ES> D-44780 Bochum                               http://www.theochem.rub.de
ES> =======================================================================

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--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.