<div dir="ltr"><div><div><div><div>Dear Paolo<br><br></div>I have changed different parameters of my structure such as mixing_beta, conv_thr, smearing and stomic positions but the error is remaining. How can I fix this problem?<br>
<br></div>My previous relax and scf calculation for this structure with one Au atom has been running without any problem:<br><br>output of scf calculation: <br>...<br>per-process dynamical memory: 2007.7 Mb<br><br> Self-consistent Calculation<br>
<br> iteration # 1 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 3.0<br><br> negative rho (up, down): 0.157E-01 0.000E+00<br>
<br> total cpu time spent up to now is 652.7 secs<br><br> total energy = -1786.38118249 Ry<br> Harris-Foulkes estimate = -1787.48750351 Ry<br> estimated scf accuracy < 2.70355383 Ry<br>
<br> iteration # 2 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.86E-03, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.171E-01 0.000E+00<br>
<br> total cpu time spent up to now is 993.9 secs<br><br> total energy = -1786.66826465 Ry<br> Harris-Foulkes estimate = -1786.75496667 Ry<br> estimated scf accuracy < 0.27745984 Ry<br>
<br> iteration # 3 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.96E-04, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.184E-01 0.000E+00<br>
<br> total cpu time spent up to now is 1388.1 secs<br><br> total energy = -1786.72032008 Ry<br> Harris-Foulkes estimate = -1786.74148602 Ry<br> estimated scf accuracy < 0.08010300 Ry<br>
<br> iteration # 4 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.14E-04, avg # of iterations = 2.0<br><br> negative rho (up, down): 0.263E-01 0.000E+00<br>
<br> total cpu time spent up to now is 1690.2 secs<br><br> total energy = -1786.71629776 Ry<br> Harris-Foulkes estimate = -1786.72463860 Ry<br> estimated scf accuracy < 0.02604843 Ry<br>
<br> iteration # 5 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.72E-05, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.224E-01 0.000E+00<br>
<br> total cpu time spent up to now is 2091.1 secs<br><br> total energy = -1786.72098734 Ry<br> Harris-Foulkes estimate = -1786.72352603 Ry<br> estimated scf accuracy < 0.01045830 Ry<br>
<br> iteration # 6 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.49E-05, avg # of iterations = 1.0<br><br> negative rho (up, down): 0.219E-01 0.000E+00<br>
<br> total cpu time spent up to now is 2386.8 secs<br><br> total energy = -1786.71779806 Ry<br> Harris-Foulkes estimate = -1786.72132531 Ry<br> estimated scf accuracy < 0.00564214 Ry<br>
<br> iteration # 7 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.06E-06, avg # of iterations = 4.3<br><br> negative rho (up, down): 0.207E-01 0.000E+00<br>
<br> total cpu time spent up to now is 2869.6 secs<br><br> total energy = -1786.72046520 Ry<br> Harris-Foulkes estimate = -1786.72275387 Ry<br> estimated scf accuracy < 0.00817545 Ry<br>
<br> iteration # 8 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.06E-06, avg # of iterations = 3.7<br><br> negative rho (up, down): 0.203E-01 0.000E+00<br>
<br> total cpu time spent up to now is 3179.3 secs<br><br> total energy = -1786.72038146 Ry<br> Harris-Foulkes estimate = -1786.72087526 Ry<br> estimated scf accuracy < 0.00212848 Ry<br>
<br> iteration # 9 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.04E-06, avg # of iterations = 5.0<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 3543.6 secs<br><br> total energy = -1786.72074751 Ry<br> Harris-Foulkes estimate = -1786.72087409 Ry<br> estimated scf accuracy < 0.00032883 Ry<br>
<br> iteration # 10 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.70E-07, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 4011.7 secs<br><br> total energy = -1786.72084310 Ry<br> Harris-Foulkes estimate = -1786.72098314 Ry<br> estimated scf accuracy < 0.00042273 Ry<br>
<br> iteration # 11 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.70E-07, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.200E-01 0.000E+00<br>
<br> total cpu time spent up to now is 4330.6 secs<br><br> total energy = -1786.72086302 Ry<br> Harris-Foulkes estimate = -1786.72087845 Ry<br> estimated scf accuracy < 0.00006304 Ry<br>
<br> iteration # 12 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 9.01E-08, avg # of iterations = 4.2<br><br> negative rho (up, down): 0.200E-01 0.000E+00<br>
<br> total cpu time spent up to now is 4754.5 secs<br><br> total energy = -1786.72088659 Ry<br> Harris-Foulkes estimate = -1786.72088682 Ry<br> estimated scf accuracy < 0.00000319 Ry<br>
<br> iteration # 13 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.56E-09, avg # of iterations = 4.3<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 5102.4 secs<br><br> total energy = -1786.72088665 Ry<br> Harris-Foulkes estimate = -1786.72088723 Ry<br> estimated scf accuracy < 0.00000174 Ry<br>
<br> iteration # 14 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.49E-09, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 5479.3 secs<br><br> total energy = -1786.72088706 Ry<br> Harris-Foulkes estimate = -1786.72088709 Ry<br> estimated scf accuracy < 0.00000028 Ry<br>
<br> iteration # 15 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 3.93E-10, avg # of iterations = 3.7<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 5810.9 secs<br><br> total energy = -1786.72088711 Ry<br> Harris-Foulkes estimate = -1786.72088710 Ry<br> estimated scf accuracy < 0.00000008 Ry<br>
<br> iteration # 16 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.13E-10, avg # of iterations = 4.2<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 6286.8 secs<br><br> total energy = -1786.72088715 Ry<br> Harris-Foulkes estimate = -1786.72088716 Ry<br> estimated scf accuracy < 0.00000006 Ry<br>
<br> iteration # 17 ecut= 35.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 8.50E-11, avg # of iterations = 4.0<br><br> negative rho (up, down): 0.201E-01 0.000E+00<br>
<br> total cpu time spent up to now is 6632.8 secs<br><br> End of self-consistent calculation<br><br> k = 0.0417 0.0417-0.0833 (163208 PWs) bands (ev):<br><br> -25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632<br>
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0275 -10.5399<br> -10.0765 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981<br> -7.2535 -7.1611 -6.9385 -6.9347 -6.4752 -6.4366 -6.3739 -6.2616<br>
-5.7882 -5.3281 -5.2847<br><br> k =-0.0417 0.0417 0.0833 (163208 PWs) bands (ev):<br><br> -25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632<br> -15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0276 -10.5399<br>
-10.0764 -9.7946 -8.9756 -8.2472 -7.9622 -7.7000 -7.4408 -7.3981<br> -7.2535 -7.1611 -6.9385 -6.9346 -6.4752 -6.4366 -6.3739 -6.2616<br> -5.7882 -5.3281 -5.2847<br><br> k =-0.0833-0.0417 0.0417 (163208 PWs) bands (ev):<br>
<br> -25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632<br> -15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0275 -10.5399<br> -10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981<br>
-7.2535 -7.1611 -6.9385 -6.9346 -6.4752 -6.4366 -6.3739 -6.2616<br> -5.7882 -5.3281 -5.2847<br><br> k = 0.0833-0.0417-0.0417 (163208 PWs) bands (ev):<br><br> -25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632<br>
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5117 -11.0275 -10.5399<br> -10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981<br> -7.2535 -7.1611 -6.9385 -6.9347 -6.4752 -6.4366 -6.3739 -6.2616<br>
-5.7882 -5.3281 -5.2847<br><br> k =-0.0417-0.0833 0.0417 (163208 PWs) bands (ev):<br><br> -25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632<br> -15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5117 -11.0275 -10.5399<br>
-10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981<br> -7.2535 -7.1611 -6.9385 -6.9346 -6.4752 -6.4366 -6.3739 -6.2616<br> -5.7882 -5.3281 -5.2847<br><br> k =-0.0417 0.0833-0.0417 (163208 PWs) bands (ev):<br>
<br> -25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632<br> -15.3933 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0275 -10.5399<br> -10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981<br>
-7.2535 -7.1611 -6.9385 -6.9347 -6.4752 -6.4366 -6.3739 -6.2616<br> -5.7882 -5.3281 -5.2847<br><br>! total energy = -1786.72088716 Ry<br> Harris-Foulkes estimate = -1786.72088716 Ry<br>
estimated scf accuracy < 4.0E-09 Ry<br><br> total all-electron energy = -76979.727583 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -1261.78127232 Ry<br>
hartree contribution = 651.02382823 Ry<br> xc contribution = -113.81370337 Ry<br> ewald contribution = 397.63296231 Ry<br> one-center paw contrib. = -1459.78270202 Ry<br>
<br> convergence has been achieved in 17 iterations.<br><br></div>Any help would be greatly appreciative.</div>Raha<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jan 27, 2014 at 3:53 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On Mon, 2014-01-27 at 15:01 +0330, raha khalili wrote:<br>
<br>
> I am getting an error after running it. could you help me please?<br>
<br>
</div>"killed (signal 9)" is in the same category of "segmentation fault":<br>
<a href="http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2" target="_blank">http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2</a><br>
Likely, too much memory required<br>
<div class="im HOEnZb"><br>
> per-process dynamical memory: 627.4 Mb<br>
<br>
</div><span class="HOEnZb"><font color="#888888">P.<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div>Khadije Khalili</div><div>Ph.D Student of Solid-State Physics</div><div>Department of Physics</div><div>University of Mazandaran</div><div>
Babolsar, Iran</div><div><a href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a></div><div> </div></div>
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