[CPMD-list] difficulties with EPR calculations
Reinout Declerck
reinout.declerck at UGent.be
Thu May 11 10:52:11 CEST 2006
Hi Silviu,
I studied your input, and it looks like the LSD and MULTIPLICITY keywords
are missing?
The EPR routine needs a spin-unrestricted DFT run.
Regards,
Reinout
----- Original Message -----
From: "Silviu Zilberman" <silviu at Princeton.EDU>
To: "Reinout Declerck" <reinout.declerck at ugent.be>
Cc: <cpmd-list at cpmd.org>
Sent: Thursday, May 11, 2006 11:11 AM
Subject: Re: [CPMD-list] difficulties with EPR calculations
> 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
>>> _______________________________________________
>>> CPMD-list mailing list
>>> CPMD-list at cpmd.org
>>> http://cpmd.org/mailman/listinfo/cpmd-list
>>>
>>
>
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