<DIV>Axel:</DIV>
<DIV> </DIV>
<DIV>well, I've changed my input as you've suggested and it run, but now I'm experiencing the following error:</DIV>
<DIV> </DIV>
<DIV>Program PWSCF v.2.0.4 starts ...<BR> Today is 4Jan2005 at 9:43:48</DIV>
<DIV> Ultrasoft (Vanderbilt) Pseudopotentials</DIV>
<DIV> Current dimensions of program pwscf are:<BR> ntypx =10 npk =40000 lmax = 3<BR> nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8</DIV>
<DIV> Starting configuration read from file SiC_tubo_10x0_</DIV>
<DIV> Reading file SiC_tubo_10x0_</DIV>
<DIV> Title:<BR> SiC nanotubo (10,0)</DIV>
<DIV><BR> bravais-lattice index = 8<BR> lattice parameter (a_0) = 30.2356 a.u.<BR> unit-cell volume = 9332.7785 (a.u.)^3<BR> number of atoms/cell = 40<BR> number of atomic types = 2<BR> kinetic-energy cutoff = 50.0000 Ry<BR> charge density cutoff = 200.0000 Ry<BR> convergence
threshold = 1.0E-06<BR> beta = 0.7000<BR> number of iterations used = 8 plain mixing<BR> Exchange-correlation = SLA PW PBE PBE (1434)<BR> iswitch = 1 nstep = 50</DIV>
<DIV> celldm(1)= 30.235630 celldm(2)= 1.000000 celldm(3)= 0.337640<BR> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</DIV>
<DIV> crystal axes: (cart. coord. in units of a_0)<BR> a(1) = ( 1.000000 0.000000 0.000000 )<BR> a(2) = ( 0.000000 1.000000 0.000000 )<BR> a(3) = ( 0.000000 0.000000 0.337640 )</DIV>
<DIV> reciprocal axes: (cart. coord. in units 2 pi/a_0)<BR> b(1) = ( 1.000000 0.000000 0.000000 )<BR> b(2) = ( 0.000000 1.000000 0.000000 )<BR> b(3) = ( 0.000000 0.000000 2.961734 )</DIV>
<DIV><BR> PSEUDO 1 is C (US) zval = 4.0 lmax= 1 lloc= 0<BR> Version 0 0 0 of US pseudo code<BR> Using log mesh of 721 points<BR> The pseudopotential has 4 beta functions with:<BR> l(1) = 0<BR> l(2) = 0<BR> l(3) = 1<BR> l(4) = 1<BR> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800</DIV>
<DIV><BR> PSEUDO 2 is Si (US) zval = 4.0 lmax= 2 lloc= 0<BR> Version 0 0 0 of US pseudo code<BR> Using log mesh of 899 points<BR> The pseudopotential has 6 beta functions with:<BR> l(1) = 0<BR> l(2) = 0<BR> l(3) = 1<BR> l(4) = 1<BR> l(5) =
2<BR> l(6) = 2<BR> Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900<BR> 0.900 0.900</DIV>
<DIV> atomic species valence mass pseudopotential<BR> C 4.00 12.01070 C ( 1.00)<BR> Si 4.00 28.08550 Si( 1.00)</DIV>
<DIV> 4 Sym.Ops. (no inversion)</DIV>
<DIV><BR> Cartesian axes</DIV>
<DIV> site n. atom positions (a_0 units)<BR> 1 Si tau( 1) = ( -0.2619217 -0.1902973 0.6976699 )<BR> 2 C tau( 2) = ( -0.1747331 -0.2404995 0.7538033 )<BR> 3 Si tau( 3) = ( -0.1000452 -0.3079076 0.6976699 )<BR> 4 C tau( 4) = ( 0.0000001 -0.2972740 0.7538033
)<BR> 5 Si tau( 5) = ( 0.1000453 -0.3079076 0.6976699 )<BR> 6 C tau( 6) = ( 0.1747332 -0.2404996 0.7538033 )<BR> 7 Si tau( 7) = ( 0.2619218 -0.1902973 0.6976699 )<BR> 8 C tau( 8) = ( 0.2827242 -0.0918626 0.7538033 )<BR> 9 Si tau( 9) = ( 0.3237532 0.0000000 0.6976699
)<BR> 10 C tau( 10) = ( 0.2827244 0.0918627 0.7538033 )<BR> 11 Si tau( 11) = ( 0.2619219 0.1902974 0.6976699 )<BR> 12 C tau( 12) = ( 0.1747332 0.2404996 0.7538033 )<BR> 13 Si tau( 13) = ( 0.1000452 0.3079076 0.6976699 )<BR> 14 C tau( 14) = ( 0.0000000 0.2972739 0.7538033 )<BR>
15 Si tau( 15) = ( -0.1000452 0.3079076 0.6976699 )<BR> 16 C tau( 16) = ( -0.1747332 0.2404995 0.7538033 )<BR> 17 Si tau( 17) = ( -0.2619218 0.1902973 0.6976699 )<BR> 18 C tau( 18) = ( -0.2827242 0.0918626 0.7538033 )<BR> 19 Si tau( 19) = ( -0.3237532 0.0000000 0.6976699 )<BR> 20 C
tau( 20) = ( -0.2827243 -0.0918627 0.7538033 )<BR> 21 Si tau( 21) = ( -0.0000002 -0.3235966 0.8665808 )<BR> 22 C tau( 22) = ( 0.0918444 -0.2826679 0.9228376 )<BR> 23 Si tau( 23) = ( 0.1902055 -0.2617949 0.8665808 )<BR> 24 C tau( 24) = ( 0.2404469 -0.1746948 0.9228377 )<BR> 25 Si tau( 25) = ( 0.3077584 -0.0999970 0.8665808
)<BR> 26 C tau( 26) = ( 0.2972145 0.0000001 0.9228376 )<BR> 27 Si tau( 27) = ( 0.3077586 0.0999971 0.8665808 )<BR> 28 C tau( 28) = ( 0.2404471 0.1746950 0.9228376 )<BR> 29 Si tau( 29) = ( 0.1902054 0.2617949 0.8665808 )<BR> 30 C tau( 30) = ( 0.0918443 0.2826676 0.9228376 )<BR>
31 Si tau( 31) = ( -0.0000002 0.3235965 0.8665808 )<BR> 32 C tau( 32) = ( -0.0918426 0.2826625 0.9228376 )<BR> 33 Si tau( 33) = ( -0.1902050 0.2617951 0.8665808 )<BR> 34 C tau( 34) = ( -0.2404514 0.1746981 0.9228376 )<BR> 35 Si tau( 35) = ( -0.3077586 0.0999966 0.8665808 )<BR> 36 C
tau( 36) = ( -0.2972090 -0.0000001 0.9228376 )<BR> 37 Si tau( 37) = ( -0.3077586 -0.0999967 0.8665808 )<BR> 38 C tau( 38) = ( -0.2404514 -0.1746982 0.9228376 )<BR> 39 Si tau( 39) = ( -0.1902049 -0.2617951 0.8665808 )<BR> 40 C tau( 40) = ( -0.0918425 -0.2826624 0.9228376 )</DIV>
<DIV> number of k points= 16<BR> cart. coord. in units 2pi/a_0<BR> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0833333<BR> k( 2) = ( 0.0000000 0.0000000 0.4936224), wk = 0.1666667<BR> k( 3) = ( 0.0000000 0.0000000 0.9872448), wk = 0.1666667<BR> k( 4) = ( 0.0000000 0.0000000 -1.4808672), wk = 0.0833333<BR> k( 5) = ( 0.0000000 -0.5000000
0.0000000), wk = 0.0833333<BR> k( 6) = ( 0.0000000 -0.5000000 0.4936224), wk = 0.1666667<BR> k( 7) = ( 0.0000000 -0.5000000 0.9872448), wk = 0.1666667<BR> k( 8) = ( 0.0000000 -0.5000000 -1.4808672), wk = 0.0833333<BR> k( 9) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0833333<BR> k( 10) = ( -0.5000000 -0.5000000 0.4936224), wk = 0.1666667<BR> k( 11) = ( -0.5000000 -0.5000000 0.9872448), wk =
0.1666667<BR> k( 12) = ( -0.5000000 -0.5000000 -1.4808672), wk = 0.0833333<BR> k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0833333<BR> k( 14) = ( -0.5000000 0.0000000 -0.4936224), wk = 0.1666667<BR> k( 15) = ( -0.5000000 0.0000000 -0.9872448), wk = 0.1666667<BR> k( 16) = ( -0.5000000 0.0000000 1.4808672), wk = 0.0833333</DIV>
<DIV> G cutoff = 4631.3575 ( 445365 G-vectors) FFT grid: (144,144, 48)</DIV>
<DIV> nbndx = 80 nbnd = 80 natomwfc = 160 npwx = 55788<BR> nelec = 160.00 nkb = 520 ngl = 21720</DIV>
<DIV> The initial density is read from file SiC_tubo_10x0_<BR> Starting wfc from file</DIV>
<DIV> total cpu time spent up to now is 144.00 secs</DIV>
<DIV> iteration # 1 ecut= 50.00 ryd beta=0.70<BR> Conjugate-gradient style diagonalization<BR> IOS = 36</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from davcio : error # 10<BR> i/o error in davcio<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> stopping ...<BR>2<BR></DIV>
<DIV>The input:</DIV>
<DIV> </DIV>
<DIV>&CONTROL<BR> title = 'SiC nanotubo (10,0)' ,<BR> calculation = 'relax' ,<BR> restart_mode = 'restart' ,<BR> outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' ,<BR> pseudo_dir = '/home2/rveiga/pwscf/pseudo' ,<BR> prefix = 'SiC_tubo_10x0_'
,<BR> tstress = .true. ,<BR> tprnfor = .true. ,<BR> tefield = .false. ,<BR> /<BR> &SYSTEM<BR> ibrav = 8 ,<BR> a = 16.000000 ,<BR> b = 16.000000
,<BR> c = 5.4022400 ,<BR> nat = 40 ,<BR> ntyp = 2 ,<BR> ecutwfc = 50 ,<BR> ecutrho = 200 ,<BR> /<BR> &ELECTRONS<BR> diagonalization = 'cg' ,<BR> diago_cg_maxiter =
100,<BR> /<BR> &ions<BR> ion_dynamics = 'bfgs' ,<BR> /<BR>ATOMIC_SPECIES<BR> C 12.01070 C.pbe.UPF<BR> Si 28.08550 Si.pbe.UPF<BR>ATOMIC_POSITIONS angstrom<BR> Si -4.190747588 -3.044757516 11.162718476<BR> C -2.795729044 -3.847992579 12.060852994<BR> Si -1.600722647 -4.926521055 11.162717842<BR> C 0.000001268 -4.756383534 12.060853150<BR> Si
1.600725007 -4.926521596 11.162718770<BR> C 2.795731476 -3.847993422 12.060853167<BR> Si 4.190748942 -3.044756226 11.162717803<BR> C 4.523587436 -1.469801550 12.060853190<BR> Si 5.180051253 0.000000694 11.162718733<BR> C 4.523589745 1.469803935 12.060853216<BR> Si 4.190749659 3.044758363
11.162717988<BR> C 2.795730851 3.847993473 12.060853044<BR> Si 1.600723695 4.926520842 11.162718594<BR> C 0.000000041 4.756382431 12.060853090<BR> Si -1.600723820 4.926520895 11.162717958<BR> C -2.795730519 3.847992685 12.060852971<BR> Si -4.190748360 3.044756410 11.162718456<BR> C
-4.523587922 1.469802077 12.060852941<BR> Si -5.180051403 -0.000000600 11.162717996<BR> C -4.523588465 -1.469803510 12.060853026<BR> Si -0.000002654 -5.177544927 13.865293482<BR> C 1.469510317 -4.522685823 14.765401504<BR> Si 3.043287487 -4.188717876 13.865293497<BR> C 3.847150315 -2.795117525 14.765402457<BR>
Si 4.924134839 -1.599951492 13.865293530<BR> C 4.755432380 0.000001215 14.765401635<BR> Si 4.924136880 1.599953559 13.865293554<BR> C 3.847153015 2.795120144 14.765402158<BR> Si 3.043286323 4.188718335 13.865293276<BR> C 1.469508211 4.522682339 14.765401280<BR> Si -0.000003631 5.177544012
13.865293341<BR> C -1.469481642 4.522600037 14.765402001<BR> Si -3.043280413 4.188721722 13.865293159<BR> C -3.847221793 2.795169566 14.765401062<BR> Si -4.924137438 1.599944917 13.865293132<BR> C -4.755344224 -0.000000802 14.765401847<BR> Si -4.924137902 -1.599946427 13.865293269<BR> C -3.847222292
-2.795170930 14.765401286<BR> Si -3.043278787 -4.188721885 13.865293237<BR> C -1.469479562 -4.522598407 14.765402183<BR>K_POINTS automatic<BR> 2 2 6 0 0 0<BR></DIV>
<DIV>What's wrong now? <:-(</DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto</DIV><p>
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