[CPMD-list] difficulties with EPR calculations

[Reinout Declerck]

Hi Silviu,

The 'HYP' keyword invokes the calculation of EPR hyperfine parameters 
(EPR_HYP.F). This experimental piece of code is functional, but needs some 
extra input, otherwise it will crash in the way you encountered.

As stated in the manual, you should check the header of EPR_HYP.F how to get 
it working:

C     == Computes hyperfine parameters (VERY rough method!!!)         ==
C     == with the method of C.G. Van de Walle and P.E. Blochl         ==
C     ==                    Phys. Rev. B 47, 4244 (1993)              ==
C     == how to use this routine                                      ==
C     == 1) use TM PSP's                                              ==
C     == 2) force CPMD to read in the atomic pseudo wavefunctions     ==
C     ==    by putting the following in your input file:              ==
C     ==         &BASIS                                               ==
C     ==             PSEUDO AO [NUM]                                  ==
C     ==             0 1 2 ... [NUM-1]                                ==
C     ==             ... ! and this for all elements                  ==
C     ==         &END                                                 ==
C     == 3) for every element, place a [elementsname].ae in the       ==
C     ==    same directory where your input file is located           ==
C     ==    These .ae files must be in the same format as the         ==
C     ==    USPP pseudopotential generation program of D. Vanderbilt  ==
C     == 4) run the EPR routine with the option HYP                   ==
C     ==--------------------------------------------------------------==


Please note that the hyperfine routine in its current state will return 
valid results only for first and second row chemical elements.

Also, please read PRB 73, 115113 (2006) for more details about the accuracy 
one can expect for g tensor calculations.

Regards,

Reinout

----- Original Message ----- 
From: "Silviu Zilberman" <silviu at Princeton.EDU>
To: <cpmd-list at cpmd.org>
Sent: Thursday, May 11, 2006 9:28 AM
Subject: [CPMD-list] difficulties with EPR calculations


> Dear All,
>
> I am trying to use the new EPR functionality of CPMD (v. 3.11.1). I 
> prepared a structure for which I optimized the wavefunction (the geometry 
> is fine). Then, every time I run an EPR calculation the code crashes with 
> an error message:
>
> PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK|  CORRUPTED MEMORY [PROC=  14]
> p14_15615:  p4_error: : 999
>
> (every processor is spitting a similar message, but some also list the 
> corrupted variables, like
>
> ...
> EIGR      183012405264        OK183017608472        OK      650400
> psi       183017611280        OK183024425576        OK      851786
> rhoe      183024427024        OK183027834176        OK      425893
> v[n0]     183027834896        OK183031242048 CORRUPTED      425893
> eirop     183031242768 CORRUPTED183032630296 CORRUPTED      173440
> eivps     183032631312 CORRUPTED183034018840        OK      173440
> C1t       183034019856        OK183045813784        OK     1474240
> diffv0a   183045816336        OK183054465248        OK     1081113
> ...
>
> Some processors also complain that the first address of C1t is corrupted.
> It doesn't seem to be a memory limit problem:
>
> ------------------------------------------------------------------
> [PEAK NUMBER  115]       PEAK MEMORY      49632012 =  397.1 MBytes
> [ALL. NUMBER  108]      TOTAL MEMORY      43091907 =  344.7 MBytes
> ==================================================================
>
> and our (dual Opteron) nodes have 2GB of memory each. In addition, the 
> fact that the same variables are corrupted on all nodes indicates (I 
> think) that it's a code related issue rather than hardware.
>
> Below is the input file. I would greatly appreciate your comments.
>
> Thanks, Silviu.
>
> ---------------------------------------------------------------------------------------------
>
> INPUT FILE:
>
>
> &CPMD
> LINEAR RESPONSE
> RESTART COORDINATES WAVEFUNCTION LATEST
> CONJUGATE GRADIENT ELECTRONS
> CONVERGENCE ORBITALS
>  1.0d-5
>  MAXSTEP
>   50000
>  REAL SPACE WF KEEP
>  TRAJECTORY XYZ
>  FILEPATH
>  /pvfs/silviu/EPR_PDT_active
> &END
>
> &SYSTEM
>  ANGSTROM
>  SYMMETRY
>  1
>  CELL
>  13.229425  1.0  1.0  0  0  0
>  CUTOFF
>  120.
>  CHARGE
>  -2
> &END
>
> &RESP
>  EPR
>  OVERLAP
>  0.1
>  HYP
> &END
>
> &ATOMS
>
> *Fe-q16
>    LMAX=D
>    2
>        4.59378 6.01722 6.64393
>        7.25407 5.60785 6.76516
> *S-q6
>   LMAX=P
>   3
>        6.02759 6.9518 8.24564
>        6.1248 6.84295 5.07668
>        9.17715 7.06325 6.72235
> *O-q6
>   LMAX=P
>   4
>        8.4227 4.13464 8.97638
>        2.99429 4.85191 8.78731
>        3.14056 4.55461 4.58191
>        5.64473 3.18001 6.76378
> *N-q5
>   LMAX=P
>   2
>        8.58601 3.92803 4.56286
>        2.46491 8.27062 6.4422
> *C-q4
>   LMAX=P
>   10
>        5.85625 9.29547 6.58413
>        6.44051 8.63744 5.3385
>        6.3696 8.7282 7.90236
>        8.0854 4.58616 5.40449
>        7.98264 4.74203 8.07122
>        3.66034 5.30188 7.93443
>        3.31794 7.46029 6.51862
>        10.6484 5.98372 6.66049
>        5.92112 4.34117 6.73045
>        3.75089 5.14112 5.39089
>
> *H-q1
>   LMAX=S
>   9
>        7.4678 8.82514 7.97528
>        5.9162 9.27653 8.74375
>        6.12808 10.3697 6.55365
>        7.54167 8.73005 5.32463
>        6.0404 9.1328 4.43948
>        11.5255 6.6054 6.42739
>        10.8232 5.48561 7.62698
>        10.5277 5.22004 5.87937
>        4.76028 9.23949 6.55651
> &END
>
> &DFT
>  NEWCODE
>  FUNCTIONAL PBE
> &END
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