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<body class='hmmessage'><FONT size=3>Dear all:<BR> I was troubled by using cp.x need your help.(It is real one this time :-) )<BR> Firstly, I failed to minize the the electronic system, the Ekinc converged slowly. Though I tested different Emass, dt parameters and 'sd' 'damp' strategies, the Ekinc couldn't approach the ground state after hundreds nstep. In this calculation, the initio geometry was optimized by pw.x precesily and using one processor!<BR> Secondly, The above work crashed when I using two processor, with the error </FONT><BR>
<FONT size=3>" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from gfftindex : error # 1<BR> wrong index: ism<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT><BR>
<FONT size=3> stopping ...</FONT><BR>
<FONT size=3> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from gfftindex : error # 1<BR> wrong index: ism<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT><BR>
<FONT size=3> stopping ...<BR>" <BR>. It must be something wrong with my input file, because the example18 completed well with mpirun 2 processor. I tracked the error in cpmd_fpmd.f90, but I didn't understand it clearly! </FONT><BR><FONT size=3>
<BR> And suggestion are appreciated!<BR> Thanks in advance!<BR> Best wishes! <BR>
<BR> shangyi<BR> Graduate shool of China academcy of Science</FONT><BR>
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<FONT size=3></FONT> <BR>
<FONT size=3>The flowlling is my input file:<BR>++++++++++++++++++++++++++++++++++++++++++++++<BR> &CONTROL<BR> calculation = 'cp'<BR> restart_mode = 'from_scratch'<BR> dt = 5<BR> pseudo_dir = '$PSEUDO_DIR/'<BR> outdir = '$TMP_DIR/'<BR> prefix = 'B_s-Si_td'<BR> tprnfor = .true.<BR> tstress = .true.<BR> etot_conv_thr = 1.0D-6<BR> forc_conv_thr = 1.0D-4<BR> nstep = 300<BR> iprint = 10 <BR> isave = 10<BR> ndr = 50<BR> ndw = 51<BR> /<BR>&SYSTEM<BR> ibrav = 1 <BR> celldm(1) = 20.70<BR> nat = 65<BR> ntyp = 2<BR> ecutwfc = 18<BR> nr1b=10, nr2b=10, nr3b=10<BR>/<BR>&ELECTRONS<BR> electron_dynamics='sd' <BR> startingwfc='random'<BR> ampre=0.01<BR> emass=600<BR> emass_cutoff=3.0<BR>/<BR>&IONS<BR> ion_dynamics = 'none'<BR>/<BR>ATOMIC_SPECIES<BR> B 10.81 B.pbe-n-van.UPF<BR> Si 28.0855 Si.pbe-rrkj.UPF<BR>ATOMIC_POSITIONS (crystal)<BR>B 0.372493954 0.372493954 0.622473845<BR>Si 0.000331891 0.000331891 0.000946865<BR>Si 0.002913283 0.002913284 0.500839406<BR>Si 0.000919037 0.500401244 -0.000381662<BR>Si 0.000173022 0.500341220 0.499240295<BR>Si 0.500401246 0.000919038 -0.000381660<BR>Si 0.500341221 0.000173023 0.499240296<BR>Si 0.499975918 0.499975919 0.002224618<BR>Si 0.489333946 0.489333946 0.499848759<BR>Si 0.002910338 0.250843813 0.252910663<BR>Si 0.000173550 0.249235559 0.750344627<BR>Si 0.000333283 0.750949140 0.250333167<BR>Si 0.000917203 0.749622296 0.750399197<BR>Si 0.500340453 0.249236195 0.250175949<BR>Si 0.489330885 0.249854369 0.739330048<BR>Si 0.500402256 0.749625754 0.250913139<BR>Si 0.499973752 0.752221367 0.749979717<BR>Si 0.250843814 0.002910337 0.252910662<BR>Si 0.249235561 0.000173551 0.750344627<BR>Si 0.249236196 0.500340453 0.250175948<BR>Si 0.249854368 0.489330884 0.739330049<BR>Si 0.750949140 0.000333283 0.250333167<BR>Si 0.749622295 0.000917202 0.750399197<BR>Si 0.749625754 0.500402256 0.250913138<BR>Si 0.752221368 0.499973751 0.749979716<BR>Si 0.250363127 0.250363127 0.001841796<BR>Si 0.262077433 0.262077433 0.512080768<BR>Si 0.246966242 0.752641749 0.002646383<BR>Si 0.250364014 0.751839999 0.500362867<BR>Si 0.752641749 0.246966242 0.002646384<BR>Si 0.751840001 0.250364014 0.500362867<BR>Si 0.750628968 0.750628969 0.000627019<BR>Si 0.752641348 0.752641349 0.496970004<BR>Si 0.375392624 0.129570822 0.379575878<BR>Si 0.373038049 0.125910178 0.875062322<BR>Si 0.373040969 0.625067600 0.375903522<BR>Si 0.371891094 0.625058543 0.875063368<BR>Si 0.876228492 0.125387574 0.375385685<BR>Si 0.875772547 0.124270774 0.875164451<BR>Si 0.875775796 0.625163899 0.374271807<BR>Si 0.875585609 0.625607971 0.875605748<BR>Si 0.125384885 0.125384884 0.126230457<BR>Si 0.129571510 0.129571510 0.625394353<BR>Si 0.124270382 0.625161615 0.125778192<BR>Si 0.125908857 0.625063579 0.623037908<BR>Si 0.625161615 0.124270382 0.125778195<BR>Si 0.625063581 0.125908857 0.623037909<BR>Si 0.625608658 0.625608659 0.125585610<BR>Si 0.625058363 0.625058363 0.621896724<BR>Si 0.129570823 0.375392624 0.379575877<BR>Si 0.125910178 0.373038048 0.875062322<BR>Si 0.125387574 0.876228492 0.375385687<BR>Si 0.124270774 0.875772548 0.875164451<BR>Si 0.625067599 0.373040969 0.375903522<BR>Si 0.625058543 0.371891095 0.875063369<BR>Si 0.625163898 0.875775798 0.374271805<BR>Si 0.625607971 0.875585610 0.875605748<BR>Si 0.375145402 0.375145402 0.126663266<BR>Si 0.375283840 0.876599210 0.126595465<BR>Si 0.375144062 0.876660413 0.625147125<BR>Si 0.876599211 0.375283840 0.126595465<BR>Si 0.876660413 0.375144062 0.625147125<BR>Si 0.875334356 0.875334356 0.125335899<BR>Si 0.876598990 0.876598990 0.625278802<BR>Si 0.480066718 0.480066718 0.730070074<BR>K_POINTS (automatic)<BR>2 2 2 0 0 0<BR>++++++++++++++++++++++++++++++++++++++++++++++++++</FONT><BR>
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