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Dear QE Users,</div>
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<br>
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When I use the cp.x to perform the thermal stability with dt = 1 fs, an error occur: </div>
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<span> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</span>
<div> Error in routine ortho (1):<br>
</div>
<div> ortho went bananas<br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div><br>
</div>
<span> stopping ...</span><br>
</div>
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<span><br>
</span></div>
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<span>And I have try to use short dt, it can works.</span></div>
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<span><br>
</span></div>
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The input file is followed:</div>
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<span><br>
</span>
<div>&CONTROL</div>
<div> etot_conv_thr = 3.5D-6 ,<br>
</div>
<div> forc_conv_thr = 4.0D-4 ,<br>
</div>
<div> ekin_conv_thr = 1d-4 ,</div>
<div> nstep = 20000 ,<br>
</div>
<div> tstress = .false. ,<br>
</div>
<div> tprnfor = .false. ,<br>
</div>
<div> dt=20.67,<br>
</div>
<div> isave = 100,<br>
</div>
<div> iprint = 10,<br>
</div>
<div> ndr = 51,<br>
</div>
<div> ndw = 51,<br>
</div>
<div> restart_mode = 'from_scratch',<br>
</div>
<div> verbosity = 'low' ,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav=14,<br>
</div>
<div> celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, celldm(3)=1.3079965678d0,<br>
</div>
<div> celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,<br>
</div>
<div> nat=63,<br>
</div>
<div> ntyp=2,<br>
</div>
<div> ecutwfc=50,<br>
</div>
<div> ecutrho=400,<br>
</div>
<div> input_dft='PBE',<br>
</div>
<div> vdw_corr = 'DFT-D3' ,<br>
</div>
<div> nr1b = 16 ,<br>
</div>
<div> nr2b = 16 ,<br>
</div>
<div> nr3b = 16 ,<br>
</div>
<div> nosym = .true. ,<br>
</div>
<div>/<br>
</div>
<div>&ELECTRONS<br>
</div>
<div> emass = 400<br>
</div>
<div> emass_cutoff = 2.50,<br>
</div>
<div> electron_dynamics='damp',<br>
</div>
<div> electron_damping=0.2,<br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div> ion_dynamics='none',<br>
</div>
<div> ion_radius(1)=1.0, ion_radius(2)=1.0,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> C 12.010700d0 C_pbe_v1.2.uspp.F.UPF<br>
</div>
<div> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div>P 0.207062953 0.994563394 0.532135751<br>
</div>
<div>P 0.042823633 0.994796583 0.465770116<br>
</div>
<div>C 0.157559602 0.119473623 0.509211511<br>
</div>
<div>C 0.092142096 0.120398444 0.486938482<br>
</div>
<div>P 0.453113260 0.016237452 0.533698293<br>
</div>
<div>P 0.289980002 0.986689982 0.464529400<br>
</div>
<div>C 0.399646081 0.133053286 0.505994952<br>
</div>
<div>C 0.335858066 0.117232823 0.482213070<br>
</div>
<div>P 0.704320783 0.007706925 0.532982064<br>
</div>
<div>P 0.538824580 0.008408401 0.468045855<br>
</div>
<div>C 0.654037234 0.132822314 0.511474768<br>
</div>
<div>C 0.587848371 0.135094109 0.489114957<br>
</div>
<div>P 0.956731588 -0.000006745 0.532145072<br>
</div>
<div>P 0.791554157 0.002228032 0.466394516<br>
</div>
<div>C 0.907495292 0.125510515 0.509696521<br>
</div>
<div>C 0.841931621 0.126642797 0.487430517<br>
</div>
<div>P 0.208266817 0.243782922 0.529541853<br>
</div>
<div>P 0.043965854 0.246589308 0.464392818<br>
</div>
<div>C 0.158728245 0.369838186 0.509463992<br>
</div>
<div>C 0.093217169 0.370873210 0.486709312<br>
</div>
<div>P 0.424177849 0.286343852 0.516852430<br>
</div>
<div>P 0.290089532 0.244400471 0.459582516<br>
</div>
<div>C 0.349540011 0.348792825 0.487513040<br>
</div>
<div>P 0.705574516 0.255089554 0.532107492<br>
</div>
<div>P 0.542012221 0.260506971 0.464249905<br>
</div>
<div>C 0.656129286 0.380833823 0.512136142<br>
</div>
<div>C 0.590214180 0.381152001 0.490082742<br>
</div>
<div>P 0.957108151 0.250073183 0.531244245<br>
</div>
<div>P 0.792998637 0.251922321 0.464998669<br>
</div>
<div>C 0.907321789 0.375462368 0.510050868<br>
</div>
<div>C 0.841746979 0.376334296 0.487596817<br>
</div>
<div>P 0.208402877 0.492352243 0.532960869<br>
</div>
<div>P 0.043963546 0.496372026 0.465432581<br>
</div>
<div>C 0.160144417 0.618157610 0.509696507<br>
</div>
<div>C 0.094342113 0.619600026 0.487659242<br>
</div>
<div>P 0.471073678 0.513328655 0.548894023<br>
</div>
<div>P 0.309129724 0.486227608 0.474070256<br>
</div>
<div>C 0.414925399 0.629235003 0.523346545<br>
</div>
<div>C 0.350961159 0.616373438 0.499640968<br>
</div>
<div>P 0.705395802 0.505478539 0.534378721<br>
</div>
<div>P 0.537192856 0.506995560 0.474222102<br>
</div>
<div>C 0.656825419 0.631333460 0.511436510<br>
</div>
<div>C 0.590845794 0.632466501 0.490389008<br>
</div>
<div>P 0.956482750 0.499986748 0.532254831<br>
</div>
<div>P 0.791270143 0.501641183 0.466922839<br>
</div>
<div>C 0.906923580 0.625196225 0.510129362<br>
</div>
<div>C 0.841214140 0.626345388 0.488309739<br>
</div>
<div>P 0.207667541 0.743674910 0.533472131<br>
</div>
<div>P 0.043998636 0.744658734 0.465730512<br>
</div>
<div>C 0.158052412 0.868776604 0.510578825<br>
</div>
<div>C 0.092761413 0.869723388 0.488195850<br>
</div>
<div>P 0.461194613 0.761061943 0.539728957<br>
</div>
<div>P 0.299530254 0.737206731 0.471960596<br>
</div>
<div>C 0.407654987 0.881987587 0.515312903<br>
</div>
<div>C 0.343486860 0.870097791 0.492007540<br>
</div>
<div>P 0.706175574 0.757137135 0.532107627<br>
</div>
<div>P 0.539960743 0.756974729 0.469099032<br>
</div>
<div>C 0.655720285 0.882343139 0.510585276<br>
</div>
<div>C 0.589586421 0.883272199 0.489712695<br>
</div>
<div>P 0.956945276 0.749651294 0.531828394<br>
</div>
<div>P 0.791991567 0.752132650 0.465926241<br>
</div>
<div>C 0.907222485 0.875386768 0.509910655<br>
</div>
<div>C 0.841486983 0.876756958 0.488249976<br>
</div>
<div><br>
</div>
<div>K_POINTS {gamma}<br>
</div>
<div><br>
</div>
<span></span>Thanks.</div>
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</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
LIANG Xiongyi</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
City University of Hong Kong</div>
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