[QE-users] 答复: error in cp.x
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Jan 15 12:51:17 CET 2019
Yes, but it is BOMD rather than CPMD, thus it can be slower even if
you use a longer time step
Best
Giuseppe
LEUNG Clarence <liangxy123 at hotmail.com> ha scritto:
> 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>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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>
More information about the users
mailing list