Subject: 1-D Periodic Boundary Conditions in Gaussian 03 or CPMD

From: Douglas Sievers <dsievers.-at-.ucla.edu>
Date: Tue, 14 Sep 2004 14:00:51 -0700

Hi CCLers,

Since I haven't received any response from Gaussian support since asking 
this question over a week ago, I thought I would try the list.

Does anyone know how to output all energies and eigenvalues for all of 
the k-points in a PBC calculation? I am trying to do a 1-dimensional 
calculation on their "test molecule" in the manual with a minimal basis 
set. I tried using IOp(5/98=1), which according to the manual should 
output everything, but it didn't work. I also tried #P for extra output 
and Pop=Full, hoping to recover more data, but without success.

Here is the input file:

%chk=neo5.chk
#P HF/3-21g PBC(NKPoint=5) IOp(5/98=1) Pop=Full

neoprene, [-CH2-CH=C(Cl)-CH2-] optimized geometry

0 1
C,-1.9267226529,0.4060180273,0.0316702826
H,-2.3523143977,0.9206168644,0.9131400756
H,-1.8372739404,1.1548899113,-0.770750797
C,-0.5737182157,-0.1434584477,0.3762843235
H,-0.5015912465,-0.7653394047,1.2791284293
C,0.5790889876,0.0220081655,-0.3005160849
C,1.9237098673,-0.5258773194,0.0966261209
H,1.772234452,-1.2511397907,0.915962512
H,2.3627869487,-1.0792380182,-0.752511583
Cl,0.6209825739,0.9860944599,-1.7876398696
TV,4.8477468928,0.1714181332,0.5112729831

In the output I am geting fields like this, which I believe are maybe 
supposed to be the HOMO and LUMO at each k (each Cycle appears to be a 
single k-point), but there is no reference to k anywhere and I don't 
know what all the extra symbols mean:

Cycle 1 Pass 0 IDiag 1:
E= (Non-Variational)
Sum_Occ: Avg-Min 2.81146D-03 Max-Avg 1.54567D-03 Dif 4.35713D-03 (eV)
Alpha HOCO: -8.752273 LUCO: -4.373880 indirect gap: 4.378393 direct gap: 
4.378393 (eV)

Diagonalized old Fock matrix for initial guess.
Cycle 1 Pass 1 IDiag 1:
...
Sum_Occ: Avg-Min 9.82218D-02 Max-Avg 8.15760D-02 Dif 1.79798D-01 (eV)
Alpha HOCO: -6.665804 LUCO: 6.526957 indirect gap: 13.192761 direct gap: 
13.192761 (eV)
GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.53D-03 MaxDP=9.16D-02 OVMax= 0.00D+00

Cycle 2 Pass 1 IDiag 1:
...
Sum_Occ: Avg-Min 6.94870D-02 Max-Avg 5.54877D-02 Dif 1.24975D-01 (eV)
Alpha HOCO: -8.634730 LUCO: 4.809102 indirect gap: 13.443832 direct gap: 
13.443832 (eV)
RMSDP=1.41D-03 MaxDP=3.63D-02 DE=-9.83D-02 OVMax= 0.00D+00

Has anyone had this same problem?

Also, if anyone knows how to use CPMD instead I would appreciate a rough 
draft of an input file if available.

Thank you,

Doug

>On Mon, 13 Sep 2004, Mark Thompson wrote:
>
>  
>
>>I have accepted a position as Chief Scientist for Biosciences at
>>Fujitsu.
>>    
>>
>
>Great, congratulations for the new job!
>
>  
>
>>You are of course free to continue to use ArgusLab 3.1 and 4.0 and to
>>redistribute it to your friends and colleagues as you see fit.  However,
>>I won't be making bug fixes or adding new features after Sept. 27th.
>>    
>>
>
>What about putting it to opensource (sourceforge.net)? Being a
>UNIX-addicted person I neved had a look on Argus[Lab|Dock] but sounds as
>an interesing project. Some of those people already using it would be
>happy to jump into the code.
>
>Cheers:
>Szilva
>
>
>
>
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