Dear Giuseppe, Thanks for your suggestion. Can MD in pw.x perform the simulation with dt = 1 fs ?
LIANG Xiongyi ________________________________ 发件人: users <[email protected]> 代表 Giuseppe Mattioli <[email protected]> 发送时间: 2019年1月15日 17:35 收件人: [email protected] 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 <[email protected]> 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: <[email protected]> _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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