[Pw_forum] tranmission calculation
raha khalili
khadije.khalili at gmail.com
Mon Jan 27 15:13:51 CET 2014
Dear Paolo
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?
My previous relax and scf calculation for this structure with one Au atom
has been running without any problem:
output of scf calculation:
...
per-process dynamical memory: 2007.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 0.157E-01 0.000E+00
total cpu time spent up to now is 652.7 secs
total energy = -1786.38118249 Ry
Harris-Foulkes estimate = -1787.48750351 Ry
estimated scf accuracy < 2.70355383 Ry
iteration # 2 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.86E-03, avg # of iterations = 4.0
negative rho (up, down): 0.171E-01 0.000E+00
total cpu time spent up to now is 993.9 secs
total energy = -1786.66826465 Ry
Harris-Foulkes estimate = -1786.75496667 Ry
estimated scf accuracy < 0.27745984 Ry
iteration # 3 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.96E-04, avg # of iterations = 4.0
negative rho (up, down): 0.184E-01 0.000E+00
total cpu time spent up to now is 1388.1 secs
total energy = -1786.72032008 Ry
Harris-Foulkes estimate = -1786.74148602 Ry
estimated scf accuracy < 0.08010300 Ry
iteration # 4 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.14E-04, avg # of iterations = 2.0
negative rho (up, down): 0.263E-01 0.000E+00
total cpu time spent up to now is 1690.2 secs
total energy = -1786.71629776 Ry
Harris-Foulkes estimate = -1786.72463860 Ry
estimated scf accuracy < 0.02604843 Ry
iteration # 5 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.72E-05, avg # of iterations = 4.0
negative rho (up, down): 0.224E-01 0.000E+00
total cpu time spent up to now is 2091.1 secs
total energy = -1786.72098734 Ry
Harris-Foulkes estimate = -1786.72352603 Ry
estimated scf accuracy < 0.01045830 Ry
iteration # 6 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-05, avg # of iterations = 1.0
negative rho (up, down): 0.219E-01 0.000E+00
total cpu time spent up to now is 2386.8 secs
total energy = -1786.71779806 Ry
Harris-Foulkes estimate = -1786.72132531 Ry
estimated scf accuracy < 0.00564214 Ry
iteration # 7 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.06E-06, avg # of iterations = 4.3
negative rho (up, down): 0.207E-01 0.000E+00
total cpu time spent up to now is 2869.6 secs
total energy = -1786.72046520 Ry
Harris-Foulkes estimate = -1786.72275387 Ry
estimated scf accuracy < 0.00817545 Ry
iteration # 8 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.06E-06, avg # of iterations = 3.7
negative rho (up, down): 0.203E-01 0.000E+00
total cpu time spent up to now is 3179.3 secs
total energy = -1786.72038146 Ry
Harris-Foulkes estimate = -1786.72087526 Ry
estimated scf accuracy < 0.00212848 Ry
iteration # 9 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.04E-06, avg # of iterations = 5.0
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 3543.6 secs
total energy = -1786.72074751 Ry
Harris-Foulkes estimate = -1786.72087409 Ry
estimated scf accuracy < 0.00032883 Ry
iteration # 10 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.70E-07, avg # of iterations = 4.0
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 4011.7 secs
total energy = -1786.72084310 Ry
Harris-Foulkes estimate = -1786.72098314 Ry
estimated scf accuracy < 0.00042273 Ry
iteration # 11 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.70E-07, avg # of iterations = 4.0
negative rho (up, down): 0.200E-01 0.000E+00
total cpu time spent up to now is 4330.6 secs
total energy = -1786.72086302 Ry
Harris-Foulkes estimate = -1786.72087845 Ry
estimated scf accuracy < 0.00006304 Ry
iteration # 12 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.01E-08, avg # of iterations = 4.2
negative rho (up, down): 0.200E-01 0.000E+00
total cpu time spent up to now is 4754.5 secs
total energy = -1786.72088659 Ry
Harris-Foulkes estimate = -1786.72088682 Ry
estimated scf accuracy < 0.00000319 Ry
iteration # 13 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.56E-09, avg # of iterations = 4.3
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 5102.4 secs
total energy = -1786.72088665 Ry
Harris-Foulkes estimate = -1786.72088723 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 14 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.49E-09, avg # of iterations = 4.0
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 5479.3 secs
total energy = -1786.72088706 Ry
Harris-Foulkes estimate = -1786.72088709 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 15 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.93E-10, avg # of iterations = 3.7
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 5810.9 secs
total energy = -1786.72088711 Ry
Harris-Foulkes estimate = -1786.72088710 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 16 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.13E-10, avg # of iterations = 4.2
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 6286.8 secs
total energy = -1786.72088715 Ry
Harris-Foulkes estimate = -1786.72088716 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 17 ecut= 35.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.50E-11, avg # of iterations = 4.0
negative rho (up, down): 0.201E-01 0.000E+00
total cpu time spent up to now is 6632.8 secs
End of self-consistent calculation
k = 0.0417 0.0417-0.0833 (163208 PWs) bands (ev):
-25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0275 -10.5399
-10.0765 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981
-7.2535 -7.1611 -6.9385 -6.9347 -6.4752 -6.4366 -6.3739 -6.2616
-5.7882 -5.3281 -5.2847
k =-0.0417 0.0417 0.0833 (163208 PWs) bands (ev):
-25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0276 -10.5399
-10.0764 -9.7946 -8.9756 -8.2472 -7.9622 -7.7000 -7.4408 -7.3981
-7.2535 -7.1611 -6.9385 -6.9346 -6.4752 -6.4366 -6.3739 -6.2616
-5.7882 -5.3281 -5.2847
k =-0.0833-0.0417 0.0417 (163208 PWs) bands (ev):
-25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0275 -10.5399
-10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981
-7.2535 -7.1611 -6.9385 -6.9346 -6.4752 -6.4366 -6.3739 -6.2616
-5.7882 -5.3281 -5.2847
k = 0.0833-0.0417-0.0417 (163208 PWs) bands (ev):
-25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5117 -11.0275 -10.5399
-10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981
-7.2535 -7.1611 -6.9385 -6.9347 -6.4752 -6.4366 -6.3739 -6.2616
-5.7882 -5.3281 -5.2847
k =-0.0417-0.0833 0.0417 (163208 PWs) bands (ev):
-25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632
-15.3934 -14.2557 -13.6240 -12.5048 -12.3402 -11.5117 -11.0275 -10.5399
-10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981
-7.2535 -7.1611 -6.9385 -6.9346 -6.4752 -6.4366 -6.3739 -6.2616
-5.7882 -5.3281 -5.2847
k =-0.0417 0.0833-0.0417 (163208 PWs) bands (ev):
-25.8887 -24.4863 -23.3829 -22.1147 -21.3978 -18.8682 -16.4368 -15.9632
-15.3933 -14.2557 -13.6240 -12.5048 -12.3402 -11.5118 -11.0275 -10.5399
-10.0764 -9.7946 -8.9756 -8.2472 -7.9623 -7.7000 -7.4408 -7.3981
-7.2535 -7.1611 -6.9385 -6.9347 -6.4752 -6.4366 -6.3739 -6.2616
-5.7882 -5.3281 -5.2847
! total energy = -1786.72088716 Ry
Harris-Foulkes estimate = -1786.72088716 Ry
estimated scf accuracy < 4.0E-09 Ry
total all-electron energy = -76979.727583 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1261.78127232 Ry
hartree contribution = 651.02382823 Ry
xc contribution = -113.81370337 Ry
ewald contribution = 397.63296231 Ry
one-center paw contrib. = -1459.78270202 Ry
convergence has been achieved in 17 iterations.
Any help would be greatly appreciative.
Raha
On Mon, Jan 27, 2014 at 3:53 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:
> On Mon, 2014-01-27 at 15:01 +0330, raha khalili wrote:
>
> > I am getting an error after running it. could you help me please?
>
> "killed (signal 9)" is in the same category of "segmentation fault":
> http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2
> Likely, too much memory required
>
> > per-process dynamical memory: 627.4 Mb
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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