Dear Alexander and Andrea sir, Thank you very much to both of you. i changed respective variables but it still stops at same point. so now it is problem with my pc only which have just 512 MB RAM. still one more doubt is there. that is running example 03 of espresso 3.2.3 doesnt give complete output with all force calculations. it stops there also in a midway. giannozi sir told it is not the problem related to less memory as that example 03 requires very less memory. i m sending output of example 03--- al001.rx.out one more time.
======================================================================================================= Program PWSCF v.3.2.3 starts ... Today is 1Mar2008 at 10:35:46 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 10 npk = 40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 bravais-lattice index = 6 lattice parameter (a_0) = 5.3033 a.u. unit-cell volume = 1193.2421 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 1 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) nstep = 50 celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 8.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.125000 ) PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0 (in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000) atomic species valence mass pseudopotential Al 3.00 1.00000 Al( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 ) 2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 ) 3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 ) 4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 ) 6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 ) 7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 ) number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000 k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000 G cutoff = 34.1959 ( 6689 G-vectors) FFT grid: ( 12, 12, 96) nbndx = 60 nbnd = 15 natomwfc = 63 npwx = 860 nelec = 21.00 nkb = 28 ngl = 351 Initial potential from superposition of free atoms Check: negative starting charge= -0.000275 starting charge 20.98560, renormalised to 21.00000 negative rho (up, down): 0.276E-03 0.000E+00 Starting wfc are atomic total cpu time spent up to now is 0.93 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.186E-03 0.000E+00 total cpu time spent up to now is 1.42 secs total energy = -28.81800044 Ry Harris-Foulkes estimate = -29.29242665 Ry estimated scf accuracy < 0.99707290 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 4.3 total cpu time spent up to now is 2.22 secs total energy = -27.55975725 Ry Harris-Foulkes estimate = -30.64244044 Ry estimated scf accuracy < 42.47180210 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 3.7 total cpu time spent up to now is 2.95 secs total energy = -29.21236680 Ry Harris-Foulkes estimate = -29.23827251 Ry estimated scf accuracy < 0.25038981 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.3 total cpu time spent up to now is 3.44 secs total energy = -29.21649581 Ry Harris-Foulkes estimate = -29.22410750 Ry estimated scf accuracy < 0.04585932 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 2.7 total cpu time spent up to now is 3.91 secs total energy = -29.21973500 Ry Harris-Foulkes estimate = -29.22006263 Ry estimated scf accuracy < 0.00336979 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.7 total cpu time spent up to now is 4.53 secs total energy = -29.21993710 Ry Harris-Foulkes estimate = -29.21994846 Ry estimated scf accuracy < 0.00071042 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5.01 secs total energy = -29.21995305 Ry Harris-Foulkes estimate = -29.21996870 Ry estimated scf accuracy < 0.00004258 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.7 total cpu time spent up to now is 5.56 secs total energy = -29.21995565 Ry Harris-Foulkes estimate = -29.21996337 Ry estimated scf accuracy < 0.00004475 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.3 total cpu time spent up to now is 6.03 secs total energy = -29.21995946 Ry Harris-Foulkes estimate = -29.21996144 Ry estimated scf accuracy < 0.00000791 Ry iteration # 10 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 1.7 total cpu time spent up to now is 6.48 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.0790 -6.5548 -5.7171 -4.5664 -3.1473 -1.4539 0.5128 1.7883 4.3696 5.5244 5.9957 6.2180 6.7549 7.2249 7.4957 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7555 -4.2388 -3.4158 -2.2857 -0.8948 -0.2551 0.2241 0.8003 1.0426 2.1352 2.7199 3.5255 3.8932 5.1676 6.5171 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.4879 -1.9828 -1.1748 -0.0657 1.2960 1.3317 1.7996 2.5507 2.7201 2.8085 3.4483 3.5987 4.1264 4.9118 4.9355 the Fermi energy is 3.4731 ev ! total energy = -29.21996018 Ry Harris-Foulkes estimate = -29.21996051 Ry estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: one-electron contribution = -182.00588641 Ry hartree contribution = 97.74163219 Ry xc contribution = -11.20672435 Ry ewald contribution = 66.25386160 Ry smearing contrib. (-TS) = -0.00284321 Ry convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.01010485 atom 2 type 1 force = 0.00000000 0.00000000 -0.00112292 atom 3 type 1 ====================================================================================================== thus it does not calculate all components. i am us 5, 50, 500, 5000 - Store N number of mails in your inbox. Go to http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080307/497e1700/attachment-0001.htm