[QE-users] error in cp.x

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Tue Jan 15 10:35:01 CET 2019


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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