<div dir="ltr"><div dir="ltr">On Tue, Jan 15, 2019 at 10:35 AM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Remember  also that, AFAIK, cppp.x is currently not usable for QE 6.3.</blockquote><div><br></div><div>IIRC it is usable only if cp.x is compiled for the old xml format (DFLAGS=-D__OLDXML ... )</div><div><br></div><div>Paolo<br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> You  should write your own tool to analyze trajectories, as the prefix.pos  <br>
output is written in a.u., too.<br>
HTH<br>
Giuseppe<br>
<br>
LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>> ha scritto:<br>
<br>
> Dear QE Users,<br>
><br>
> When I use the cp.x to perform the thermal stability with dt = 1 fs,  <br>
> an error occur:<br>
><br>
>   <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>      Error in routine  ortho (1):<br>
>       ortho went bananas<br>
>   <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
>      stopping ...<br>
><br>
> And I have try to use short dt, it can works.<br>
><br>
> The input file is followed:<br>
><br>
> &CONTROL<br>
>   etot_conv_thr = 3.5D-6 ,<br>
>   forc_conv_thr = 4.0D-4 ,<br>
>   ekin_conv_thr = 1d-4 ,<br>
>   nstep = 20000 ,<br>
>   tstress = .false. ,<br>
>   tprnfor = .false. ,<br>
>   dt=20.67,<br>
>   isave = 100,<br>
>   iprint = 10,<br>
>   ndr = 51,<br>
>   ndw = 51,<br>
>   restart_mode = 'from_scratch',<br>
>   verbosity = 'low' ,<br>
> /<br>
><br>
> &SYSTEM<br>
>   ibrav=14,<br>
>   celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0,  <br>
> celldm(3)=1.3079965678d0,<br>
>   celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0,  <br>
> celldm(6)=0.0000000000d0,<br>
>   nat=63,<br>
>   ntyp=2,<br>
>   ecutwfc=50,<br>
>   ecutrho=400,<br>
>   input_dft='PBE',<br>
>   vdw_corr = 'DFT-D3' ,<br>
>   nr1b = 16 ,<br>
>   nr2b = 16 ,<br>
>   nr3b = 16 ,<br>
>   nosym = .true. ,<br>
> /<br>
> &ELECTRONS<br>
>   emass = 400<br>
>   emass_cutoff = 2.50,<br>
>   electron_dynamics='damp',<br>
>   electron_damping=0.2,<br>
> /<br>
> &IONS<br>
>   ion_dynamics='none',<br>
>   ion_radius(1)=1.0, ion_radius(2)=1.0,<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
>   C 12.010700d0 C_pbe_v1.2.uspp.F.UPF<br>
>   P  30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> P        0.207062953   0.994563394   0.532135751<br>
> P        0.042823633   0.994796583   0.465770116<br>
> C        0.157559602   0.119473623   0.509211511<br>
> C        0.092142096   0.120398444   0.486938482<br>
> P        0.453113260   0.016237452   0.533698293<br>
> P        0.289980002   0.986689982   0.464529400<br>
> C        0.399646081   0.133053286   0.505994952<br>
> C        0.335858066   0.117232823   0.482213070<br>
> P        0.704320783   0.007706925   0.532982064<br>
> P        0.538824580   0.008408401   0.468045855<br>
> C        0.654037234   0.132822314   0.511474768<br>
> C        0.587848371   0.135094109   0.489114957<br>
> P        0.956731588  -0.000006745   0.532145072<br>
> P        0.791554157   0.002228032   0.466394516<br>
> C        0.907495292   0.125510515   0.509696521<br>
> C        0.841931621   0.126642797   0.487430517<br>
> P        0.208266817   0.243782922   0.529541853<br>
> P        0.043965854   0.246589308   0.464392818<br>
> C        0.158728245   0.369838186   0.509463992<br>
> C        0.093217169   0.370873210   0.486709312<br>
> P        0.424177849   0.286343852   0.516852430<br>
> P        0.290089532   0.244400471   0.459582516<br>
> C        0.349540011   0.348792825   0.487513040<br>
> P        0.705574516   0.255089554   0.532107492<br>
> P        0.542012221   0.260506971   0.464249905<br>
> C        0.656129286   0.380833823   0.512136142<br>
> C        0.590214180   0.381152001   0.490082742<br>
> P        0.957108151   0.250073183   0.531244245<br>
> P        0.792998637   0.251922321   0.464998669<br>
> C        0.907321789   0.375462368   0.510050868<br>
> C        0.841746979   0.376334296   0.487596817<br>
> P        0.208402877   0.492352243   0.532960869<br>
> P        0.043963546   0.496372026   0.465432581<br>
> C        0.160144417   0.618157610   0.509696507<br>
> C        0.094342113   0.619600026   0.487659242<br>
> P        0.471073678   0.513328655   0.548894023<br>
> P        0.309129724   0.486227608   0.474070256<br>
> C        0.414925399   0.629235003   0.523346545<br>
> C        0.350961159   0.616373438   0.499640968<br>
> P        0.705395802   0.505478539   0.534378721<br>
> P        0.537192856   0.506995560   0.474222102<br>
> C        0.656825419   0.631333460   0.511436510<br>
> C        0.590845794   0.632466501   0.490389008<br>
> P        0.956482750   0.499986748   0.532254831<br>
> P        0.791270143   0.501641183   0.466922839<br>
> C        0.906923580   0.625196225   0.510129362<br>
> C        0.841214140   0.626345388   0.488309739<br>
> P        0.207667541   0.743674910   0.533472131<br>
> P        0.043998636   0.744658734   0.465730512<br>
> C        0.158052412   0.868776604   0.510578825<br>
> C        0.092761413   0.869723388   0.488195850<br>
> P        0.461194613   0.761061943   0.539728957<br>
> P        0.299530254   0.737206731   0.471960596<br>
> C        0.407654987   0.881987587   0.515312903<br>
> C        0.343486860   0.870097791   0.492007540<br>
> P        0.706175574   0.757137135   0.532107627<br>
> P        0.539960743   0.756974729   0.469099032<br>
> C        0.655720285   0.882343139   0.510585276<br>
> C        0.589586421   0.883272199   0.489712695<br>
> P        0.956945276   0.749651294   0.531828394<br>
> P        0.791991567   0.752132650   0.465926241<br>
> C        0.907222485   0.875386768   0.509910655<br>
> C        0.841486983   0.876756958   0.488249976<br>
><br>
> K_POINTS {gamma}<br>
><br>
> Thanks.<br>
><br>
> LIANG Xiongyi<br>
> City University of Hong Kong<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>