<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>Dear Alexander and Andrea sir,<br>Thank you very much to both of you.<br>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.<br>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. <br><br>=======================================================================================================<br> Program PWSCF
v.3.2.3 starts ...<br> Today is 1Mar2008 at 10:35:46
<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 0.93 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 1.42 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 2.22 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 2.95 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 3.44 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 3.91 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 4.53 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 5.01 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 5.56 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 6.03 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 6.48 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>======================================================================================================<br>thus it does not calculate all components.<br> i am us<br><br><br><br></div></div></div><br>
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