<table cellspacing='0' cellpadding='0' border='0' ><tr><td style="font: inherit;"><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div id="yiv194981939"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;"><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div id="yiv1764374067"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;">hi,<br>whenever i run structure optimization code i.e &control have card calculation = relax ; my program stops giving segmentation
fault. this occurs even with example 03. It could not give force components. Is this problem related to RAM? if yes then how much RAM is necessary? I do have 512MB RAM in IBM eserver xseries 206. <br><br>the output file of example 03 : al001.rx.in is: <br><br><br> Program PWSCF v.3.2.3 starts
...<br> Today is 22Feb2008 at 12:40:12 <br><br> Ultrasoft (Vanderbilt) Pseudopotentials<br><br> Current dimensions of program pwscf are:<br><br> ntypx = 10 npk = 40000 lmax = 3<br> nchix = 6 ndmx = 2000 nbrx = 14 nqfx =
8<br><br><br> bravais-lattice index = 6<br> lattice parameter (a_0) = 5.3033 a.u.<br> unit-cell volume = 1193.2421 (a.u.)^3<br> number of atoms/cell = 7<br> number of atomic types = 1<br> kinetic-energy cutoff = 12.0000 Ry<br> charge density cutoff = 48.0000
Ry<br> convergence threshold = 1.0E-06<br> beta = 0.3000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PZ NOGX NOGC (1100)<br> nstep = 50<br><br> celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)=
8.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> 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 8.000000 ) <br><br> 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 0.125000 ) <br><br><br> PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0<br> (in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)<br><br> atomic species valence mass pseudopotential<br> Al 3.00 1.00000 Al( 1.00)<br><br> 16 Sym.Ops. (with
inversion)<br><br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 )<br> 2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 )<br> 3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 )<br>
4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )<br> 5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 )<br> 6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 )<br> 7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 )<br><br> number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss =
1<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000<br> k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000<br> k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000<br><br> G cutoff = 34.1959 ( 6689 G-vectors) FFT grid: ( 12, 12, 96)<br><br> nbndx = 60 nbnd = 15 natomwfc
= 63 npwx = 860<br> nelec = 21.00 nkb = 28 ngl = 351<br><br> Initial potential from superposition of free atoms<br> Check: negative starting charge= -0.000275<br><br> starting charge 20.98560, renormalised to 21.00000<br><br> negative rho (up, down): 0.276E-03 0.000E+00<br> Starting wfc are atomic<br><br> total cpu time spent up to now is 0.99 secs<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 12.00 Ry
beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 2.0<br><br> negative rho (up, down): 0.186E-03 0.000E+00<br><br> total cpu time spent up to now is 1.53 secs<br><br> total energy = -28.81800044 Ry<br> Harris-Foulkes estimate = -29.29242665 Ry<br> estimated scf accuracy < 0.99707290 Ry<br><br> iteration # 2 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr =
4.75E-03, avg # of iterations = 4.3<br><br> total cpu time spent up to now is 2.38 secs<br><br> total energy = -27.55975725 Ry<br> Harris-Foulkes estimate = -30.64244044 Ry<br> estimated scf accuracy < 42.47180210 Ry<br><br> iteration # 3 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.75E-03, avg # of iterations = 3.7<br><br> total cpu time spent up to now is 3.18 secs<br><br> total
energy = -29.21236680 Ry<br> Harris-Foulkes estimate = -29.23827251 Ry<br> estimated scf accuracy < 0.25038981 Ry<br><br> iteration # 4 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.19E-03, avg # of iterations = 2.3<br><br> total cpu time spent up to now is 3.70 secs<br><br> total energy = -29.21649581 Ry<br> Harris-Foulkes estimate =
-29.22410750 Ry<br> estimated scf accuracy < 0.04585932 Ry<br><br> iteration # 5 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.18E-04, avg # of iterations = 2.7<br><br> total cpu time spent up to now is 4.23 secs<br><br> total energy = -29.21973500 Ry<br> Harris-Foulkes estimate = -29.22006263 Ry<br> estimated scf accuracy < 0.00336979 Ry<br><br> iteration # 6
ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.60E-05, avg # of iterations = 4.7<br><br> total cpu time spent up to now is 4.88 secs<br><br> total energy = -29.21993710 Ry<br> Harris-Foulkes estimate = -29.21994846 Ry<br> estimated scf accuracy < 0.00071042 Ry<br><br> iteration # 7 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.38E-06, avg # of
iterations = 3.0<br><br> total cpu time spent up to now is 5.41 secs<br><br> total energy = -29.21995305 Ry<br> Harris-Foulkes estimate = -29.21996870 Ry<br> estimated scf accuracy < 0.00004258 Ry<br><br> iteration # 8 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.03E-07, avg # of iterations = 2.7<br><br> total cpu time spent up to now is 6.01 secs<br><br> total
energy = -29.21995565 Ry<br> Harris-Foulkes estimate = -29.21996337 Ry<br> estimated scf accuracy < 0.00004475 Ry<br><br> iteration # 9 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.03E-07, avg # of iterations = 2.3<br><br> total cpu time spent up to now is 6.52 secs<br><br> total energy = -29.21995946 Ry<br> Harris-Foulkes estimate =
-29.21996144 Ry<br> estimated scf accuracy < 0.00000791 Ry<br><br> iteration # 10 ecut= 12.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.77E-08, avg # of iterations = 1.7<br><br> total cpu time spent up to now is 7.01 secs<br><br> End of self-consistent calculation<br><br> k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):<br><br> -7.0790 -6.5548 -5.7171 -4.5664 -3.1473 -1.4539 0.5128 1.7883<br> 4.3696 5.5244 5.9957
6.2180 6.7549 7.2249 7.4957<br><br> k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):<br><br> -4.7555 -4.2388 -3.4158 -2.2857 -0.8948 -0.2551 0.2241 0.8003<br> 1.0426 2.1352 2.7199 3.5255 3.8932 5.1676 6.5171<br><br> k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):<br><br> -2.4879 -1.9828 -1.1748 -0.0657 1.2960 1.3317 1.7996 2.5507<br> 2.7201 2.8085 3.4483 3.5987 4.1264 4.9118 4.9355<br><br> the Fermi
energy is 3.4731 ev<br><br>! total energy = -29.21996018 Ry<br> Harris-Foulkes estimate = -29.21996051 Ry<br> estimated scf accuracy < 0.00000043 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -182.00588641 Ry<br> hartree contribution = 97.74163219 Ry<br> xc contribution = -11.20672435 Ry<br> ewald contribution = 66.25386160 Ry<br>
smearing contrib. (-TS) = -0.00284321 Ry<br><br> convergence has been achieved<br><br> Forces acting on atoms (Ry/au):<br><br> atom 1 type 1 force = 0.00000000 0.00000000 0.01010485<br> atom 2 type 1 force = 0.00000000 0.00000000 -0.00112292<br> atom 3 type 1<br><br><br><br>thus it doesn't show error message in outputfile.<br>but shows segmentation fault at command line.<br>thanx.<br><br>sagar ambavale<br>ph.d. student<br>the m.s.uni. of baroda<br>india<br><br></td></tr></tbody></table><br>
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