[CPMD-list] error while calculating the dipole moment

[Alexandr Isayev]

Dear Weijie,
Could you please try this keyword instead. I never had a problem like that.

DIPOLE DYNAMICS WANNIER SAMPLE
 20

Your keyword combination seems to be incorrect.

Sincerely,
Alexandr


 


Thursday, October 19, 2006, 10:21:51 PM, you wrote:

h> Dear CPMDers£¬

h> I'm now doing a CP MD for a system of 31 H2O and 1 HCl molecules at 300K.
h> It runs quite well for a few picoseconds. When I remember to calculate the
h> dipole moment, so I add the following keywords in the input file and then restart.
h>   DIPOLE DYNAMICS WANNIER
h>   DIPOLE DYNAMICS SAMPLE
h>     20 

h>    But the  TOTAL INTEGRATED ELECTRONIC DENSITY in the output file becomes zero,
h> and the EKINEC also becomes zero, 
h> ---------------------------------------------------------------------------------------
h>   TOTAL INTEGRATED ELECTRONIC DENSITY
h>     IN G-SPACE =                                         0.000000
h>     IN R-SPACE =                                         0.000000

h>  (K+E1+L+N+X)           TOTAL ENERGY =         -243.35707846 A.U.
h>  (K)                  KINETIC ENERGY =            0.00000000 A.U.
h>  (E1=A-S+R)     ELECTROSTATIC ENERGY =         -243.35707846 A.U.
h>  (S)                           ESELF =          408.25093361 A.U.
h>  (R)                             ESR =            8.15805762 A.U.
h>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
h>  (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
h>  (X)     EXCHANGE-CORRELATION ENERGY =            0.00000000 A.U.
h>          GRADIENT CORRECTION ENERGY =             0.00000000 A.U.
h>  
h>        NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
h>      82001  0.00000   472.9    -243.35708    -242.51657    -242.51657   0.345E+02   14.87
h>      82002  0.00000  2124.3    -244.10715    -242.51947    -242.51947   0.345E+02    9.70
h>      82003  0.00000  5305.3    -245.56679    -242.52490    -242.52490   0.346E+02    9.65
h>      82004  0.00000  9665.9    -247.63808    -242.53218    -242.53218   0.346E+02    9.63
h>      82005  0.00000 14567.1    -250.17680    -242.54056    -242.54056   0.347E+02    9.69
h>      82006  0.00000 19123.5    -253.00362    -242.54942    -242.54942   0.348E+02    9.67
h> ------------------------------------------------------------------------------------------
h> finally the program stops with

h>   "PROGRAM STOPS IN SUBROUTINE DETERM| ILLEGAL RESULTS [PROC=   1]"

h>    Would you please help me to fix it ? The input and output files are also attached.
h> And the version of CPMD used is 3.11.1. I run it on the IBM eServer platform,
h> with  Intel(R) Fortran Compiler for Intel(R) EM64T-based applications
h> (Version 9.1  ,Build 20060707 ,Package ID: l_fc_c_9.1.036).

h>    Dr. Axel Kohlmeyer once suggested that ddipo.F is one of the files that get
h> easily miscompiled by some compilers, so ddipo.F and wrener.F are preprocessored
h> with cpp and then compiled with -O0 option.

h> Thanks in advance.                              

h> Sincerely yours,

h> Weijie Hua
h> Institute of Theoretical and Computational Chemistry,
h> Key Laboratory of Mesoscopic Chemistry,
h> School of Chemistry and Chemical Engineering,
h> Nanjing University,Nanjing 210093,
h> P.R.China
h> Email:huawj at itcc.nju.edu.cn
h> 2006-10-20



-------------------------------------------------------
Alexandr Isayev,
Graduate Research Assistant, and System Administrator
@ Computational Center for Molecular Structure
and Interactions (CCMSI),
Jackson State University,
Jackson, MS USA
   Tel:  +(601) 979-1134
e-mail:  alex(at)ccmsi.us
   Web:  http://www.ccmsi.us
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