[QE-users] 答复: error in cp.x
LEUNG Clarence
liangxy123 at hotmail.com
Tue Jan 15 11:38:07 CET 2019
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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