[QE-users] 答复: error in cp.x

Paolo Giannozzi p.giannozzi at gmail.com
Tue Jan 15 11:47:15 CET 2019


It depends upon your system. In a dynamics on the electronic ground state
("Born-Oppenheimer" MD) your time step dt should be smaller than a fraction
(let us say 1/10) of the inverse of the highest phonon frequency.

On Tue, Jan 15, 2019 at 11:38 AM LEUNG Clarence <liangxy123 at hotmail.com>
wrote:

> Dear Giuseppe,
>
> Thanks for your suggestion.
> Can MD in pw.x perform the simulation with dt = 1 fs ?
>
> LIANG Xiongyi
> ------------------------------
> *发件人:* users <users-bounces at lists.quantum-espresso.org> 代表 Giuseppe
> Mattioli <giuseppe.mattioli at ism.cnr.it>
> *发送时间:* 2019年1月15日 17:35
> *收件人:* users at lists.quantum-espresso.org
> *主题:* Re: [QE-users] error in cp.x
>
>
> Dear Liang Xiongyi
>
> There are a few things that should be changed in your input: for
> example dft-d3 is not implemented in cp.x., and nr(i)b=16 is a bit on
> the strict side (I generally use 20, but you should be sure that your
> value is insensitive to further change). However, dt=1 fs is a huge
> jump for CPMD and this is possibly the source of your
> orthonormalization error. You may try to use dt=1 a.u. for electronic
> minimization, and dt=3-6 a.u. for finite temperature runs. If you want
> to speed-up electronic minimization, then use pw.x and read the
> instructions for cp.x-pw.x interoperability to start a finite
> temperature CPMD from a ground state obtained by using pw.x. Remember
> also that, AFAIK, cppp.x is currently not usable for QE 6.3. You
> should write your own tool to analyze trajectories, as the prefix.pos
> output is written in a.u., too.
> HTH
> Giuseppe
>
> LEUNG Clarence <liangxy123 at hotmail.com> ha scritto:
>
> > Dear QE Users,
> >
> > When I use the cp.x to perform the thermal stability with dt = 1 fs,
> > an error occur:
> >
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      Error in routine  ortho (1):
> >       ortho went bananas
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> > And I have try to use short dt, it can works.
> >
> > The input file is followed:
> >
> > &CONTROL
> >   etot_conv_thr = 3.5D-6 ,
> >   forc_conv_thr = 4.0D-4 ,
> >   ekin_conv_thr = 1d-4 ,
> >   nstep = 20000 ,
> >   tstress = .false. ,
> >   tprnfor = .false. ,
> >   dt=20.67,
> >   isave = 100,
> >   iprint = 10,
> >   ndr = 51,
> >   ndw = 51,
> >   restart_mode = 'from_scratch',
> >   verbosity = 'low' ,
> > /
> >
> > &SYSTEM
> >   ibrav=14,
> >   celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0,
> > celldm(3)=1.3079965678d0,
> >   celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0,
> > celldm(6)=0.0000000000d0,
> >   nat=63,
> >   ntyp=2,
> >   ecutwfc=50,
> >   ecutrho=400,
> >   input_dft='PBE',
> >   vdw_corr = 'DFT-D3' ,
> >   nr1b = 16 ,
> >   nr2b = 16 ,
> >   nr3b = 16 ,
> >   nosym = .true. ,
> > /
> > &ELECTRONS
> >   emass = 400
> >   emass_cutoff = 2.50,
> >   electron_dynamics='damp',
> >   electron_damping=0.2,
> > /
> > &IONS
> >   ion_dynamics='none',
> >   ion_radius(1)=1.0, ion_radius(2)=1.0,
> > /
> >
> > ATOMIC_SPECIES
> >   C 12.010700d0 C_pbe_v1.2.uspp.F.UPF
> >   P  30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF
> >
> > ATOMIC_POSITIONS {crystal}
> > P        0.207062953   0.994563394   0.532135751
> > P        0.042823633   0.994796583   0.465770116
> > C        0.157559602   0.119473623   0.509211511
> > C        0.092142096   0.120398444   0.486938482
> > P        0.453113260   0.016237452   0.533698293
> > P        0.289980002   0.986689982   0.464529400
> > C        0.399646081   0.133053286   0.505994952
> > C        0.335858066   0.117232823   0.482213070
> > P        0.704320783   0.007706925   0.532982064
> > P        0.538824580   0.008408401   0.468045855
> > C        0.654037234   0.132822314   0.511474768
> > C        0.587848371   0.135094109   0.489114957
> > P        0.956731588  -0.000006745   0.532145072
> > P        0.791554157   0.002228032   0.466394516
> > C        0.907495292   0.125510515   0.509696521
> > C        0.841931621   0.126642797   0.487430517
> > P        0.208266817   0.243782922   0.529541853
> > P        0.043965854   0.246589308   0.464392818
> > C        0.158728245   0.369838186   0.509463992
> > C        0.093217169   0.370873210   0.486709312
> > P        0.424177849   0.286343852   0.516852430
> > P        0.290089532   0.244400471   0.459582516
> > C        0.349540011   0.348792825   0.487513040
> > P        0.705574516   0.255089554   0.532107492
> > P        0.542012221   0.260506971   0.464249905
> > C        0.656129286   0.380833823   0.512136142
> > C        0.590214180   0.381152001   0.490082742
> > P        0.957108151   0.250073183   0.531244245
> > P        0.792998637   0.251922321   0.464998669
> > C        0.907321789   0.375462368   0.510050868
> > C        0.841746979   0.376334296   0.487596817
> > P        0.208402877   0.492352243   0.532960869
> > P        0.043963546   0.496372026   0.465432581
> > C        0.160144417   0.618157610   0.509696507
> > C        0.094342113   0.619600026   0.487659242
> > P        0.471073678   0.513328655   0.548894023
> > P        0.309129724   0.486227608   0.474070256
> > C        0.414925399   0.629235003   0.523346545
> > C        0.350961159   0.616373438   0.499640968
> > P        0.705395802   0.505478539   0.534378721
> > P        0.537192856   0.506995560   0.474222102
> > C        0.656825419   0.631333460   0.511436510
> > C        0.590845794   0.632466501   0.490389008
> > P        0.956482750   0.499986748   0.532254831
> > P        0.791270143   0.501641183   0.466922839
> > C        0.906923580   0.625196225   0.510129362
> > C        0.841214140   0.626345388   0.488309739
> > P        0.207667541   0.743674910   0.533472131
> > P        0.043998636   0.744658734   0.465730512
> > C        0.158052412   0.868776604   0.510578825
> > C        0.092761413   0.869723388   0.488195850
> > P        0.461194613   0.761061943   0.539728957
> > P        0.299530254   0.737206731   0.471960596
> > C        0.407654987   0.881987587   0.515312903
> > C        0.343486860   0.870097791   0.492007540
> > P        0.706175574   0.757137135   0.532107627
> > P        0.539960743   0.756974729   0.469099032
> > C        0.655720285   0.882343139   0.510585276
> > C        0.589586421   0.883272199   0.489712695
> > P        0.956945276   0.749651294   0.531828394
> > P        0.791991567   0.752132650   0.465926241
> > C        0.907222485   0.875386768   0.509910655
> > C        0.841486983   0.876756958   0.488249976
> >
> > K_POINTS {gamma}
> >
> > Thanks.
> >
> > LIANG Xiongyi
> > City University of Hong Kong
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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