[CPMD-list] difficulties with EPR calculations
Silviu Zilberman
silviu at Princeton.EDU
Thu May 11 11:11:53 CEST 2006
Hi Reinout,
Thank you for your reply. I did try to remove all keywords from the
&RESP part, leaving only the EPR keyword. Unfortunately I still
experience exactly the same problem. Is there anything else wrong with
my input?
Thanks, Silviu.
Reinout Declerck wrote:
> 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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>> http://cpmd.org/mailman/listinfo/cpmd-list
>>
>
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