[Pw_forum] cp trouble! real one :-)

Fri Oct 26 12:13:52 CEST 2007

Dear all:   I was troubled by using cp.x need your help.(It is real one this time :-) )   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!   Secondly, The above work crashed when I using two processor, with the error 
" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     from  gfftindex  : error #         1      wrong index: ism %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     from  gfftindex  : error #         1      wrong index: ism %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ..." . 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! 
  And suggestion are appreciated!  Thanks in advance!  Best  wishes! 
   shangyi  Graduate shool of China academcy of Science
 
 
The flowlling is my input file:++++++++++++++++++++++++++++++++++++++++++++++  &CONTROL    calculation  = 'cp'    restart_mode = 'from_scratch'    dt           = 5    pseudo_dir   = '$PSEUDO_DIR/'    outdir = '$TMP_DIR/'    prefix = 'B_s-Si_td'    tprnfor = .true.    tstress = .true.    etot_conv_thr = 1.0D-6    forc_conv_thr = 1.0D-4    nstep  = 300    iprint = 10     isave  = 10    ndr    = 50    ndw    = 51 /&SYSTEM    ibrav =  1     celldm(1) = 20.70    nat  = 65    ntyp = 2    ecutwfc = 18    nr1b=10, nr2b=10, nr3b=10/&ELECTRONS  electron_dynamics='sd'   startingwfc='random'  ampre=0.01  emass=600  emass_cutoff=3.0/&IONS  ion_dynamics      = 'none'/ATOMIC_SPECIES B 10.81    B.pbe-n-van.UPF Si 28.0855 Si.pbe-rrkj.UPFATOMIC_POSITIONS (crystal)B        0.372493954   0.372493954   0.622473845Si       0.000331891   0.000331891   0.000946865Si       0.002913283   0.002913284   0.500839406Si       0.000919037   0.500401244  -0.000381662Si       0.000173022   0.500341220   0.499240295Si       0.500401246   0.000919038  -0.000381660Si       0.500341221   0.000173023   0.499240296Si       0.499975918   0.499975919   0.002224618Si       0.489333946   0.489333946   0.499848759Si       0.002910338   0.250843813   0.252910663Si       0.000173550   0.249235559   0.750344627Si       0.000333283   0.750949140   0.250333167Si       0.000917203   0.749622296   0.750399197Si       0.500340453   0.249236195   0.250175949Si       0.489330885   0.249854369   0.739330048Si       0.500402256   0.749625754   0.250913139Si       0.499973752   0.752221367   0.749979717Si       0.250843814   0.002910337   0.252910662Si       0.249235561   0.000173551   0.750344627Si       0.249236196   0.500340453   0.250175948Si       0.249854368   0.489330884   0.739330049Si       0.750949140   0.000333283   0.250333167Si       0.749622295   0.000917202   0.750399197Si       0.749625754   0.500402256   0.250913138Si       0.752221368   0.499973751   0.749979716Si       0.250363127   0.250363127   0.001841796Si       0.262077433   0.262077433   0.512080768Si       0.246966242   0.752641749   0.002646383Si       0.250364014   0.751839999   0.500362867Si       0.752641749   0.246966242   0.002646384Si       0.751840001   0.250364014   0.500362867Si       0.750628968   0.750628969   0.000627019Si       0.752641348   0.752641349   0.496970004Si       0.375392624   0.129570822   0.379575878Si       0.373038049   0.125910178   0.875062322Si       0.373040969   0.625067600   0.375903522Si       0.371891094   0.625058543   0.875063368Si       0.876228492   0.125387574   0.375385685Si       0.875772547   0.124270774   0.875164451Si       0.875775796   0.625163899   0.374271807Si       0.875585609   0.625607971   0.875605748Si       0.125384885   0.125384884   0.126230457Si       0.129571510   0.129571510   0.625394353Si       0.124270382   0.625161615   0.125778192Si       0.125908857   0.625063579   0.623037908Si       0.625161615   0.124270382   0.125778195Si       0.625063581   0.125908857   0.623037909Si       0.625608658   0.625608659   0.125585610Si       0.625058363   0.625058363   0.621896724Si       0.129570823   0.375392624   0.379575877Si       0.125910178   0.373038048   0.875062322Si       0.125387574   0.876228492   0.375385687Si       0.124270774   0.875772548   0.875164451Si       0.625067599   0.373040969   0.375903522Si       0.625058543   0.371891095   0.875063369Si       0.625163898   0.875775798   0.374271805Si       0.625607971   0.875585610   0.875605748Si       0.375145402   0.375145402   0.126663266Si       0.375283840   0.876599210   0.126595465Si       0.375144062   0.876660413   0.625147125Si       0.876599211   0.375283840   0.126595465Si       0.876660413   0.375144062   0.625147125Si       0.875334356   0.875334356   0.125335899Si       0.876598990   0.876598990   0.625278802Si       0.480066718   0.480066718   0.730070074K_POINTS (automatic)2 2 2 0 0 0++++++++++++++++++++++++++++++++++++++++++++++++++
   
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