[Pw_forum] ph.x on BG/P: does not seem to be functional
Latévi Max LAWSON DAKU
Max.Lawson at unige.ch
Tue Apr 10 18:03:58 CEST 2012
Please find attached the outputs of the SCF and
(aborted) phonon calculations (Ni case). These
are 4.3.1 results; using 4.3.2, similar results are
obtained.
Max
On 10. 04. 12 16:26, Latévi Max LAWSON DAKU wrote:
> Dear QE developers and users,
>
> I would like to run some phonons calculations on a BG/P,
> with QE-4.3.2.
>
> I have therefore compiled the code using a make.sys file which
> is adapted from $TOPDIR/INSTALL/Make.BGP (please see the
> attached make.sys file): tThe compilation went fine (excepts
> warning about the sizes of the symbols _pow, _acos, _asin and
> _log, which are not the same in libmass.a and in libxlfmath.a).
>
> I have then tried to run testcases taken from examples
> 15 (alas.{sch,ph}.in) and 24 (ni.{scf,phG}.in). In both cases,
> the preliminaries SCF calculation completed successfully
> (inferred from the comparison with the reference data),
> while the phonon calculations systematically fail with
>
> [...] BE_MPI (ERROR): "killed with signal 11" [...]
>
>
> The calculation was submitted using a command line like
>
> $ mpirun -partition R00-M0-03 -np 128 -mode VN -cwd $PWD \
> -exe $PH_EXE -args "-npool 4 -in ni.phG.in" > ni.phG.out
>
>
> I have tried also with QE-4.3.1: same behavior.
>
> Did someone succeed in running a BG/P-mpixlf90-compiled ph.x
> executable? If so can she/he share his compilation setup with me?
>
> Except recompiling with debugging turned on (which supposes being
> confident about the compilation setup), I am somehow at loss on
> how to deal with this issue. I thank you in advance for your advices
> and suggestions are warmly welcome.
>
> Best regards,
> Max
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Latevi Max LAWSON DAKU
Universite de Geneve - Sciences II
Quai Ernest-Ansermet 30 Tel: (41) 22/379 6548
CH-1211 Geneve 4 Fax: (41) 22/379 6103
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Program PHONON v.4.3.1 starts on 10Apr2012 at 14:16:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 128 processors
K-points division: npool = 4
R & G space division: proc/pool = 32
Ultrasoft (Vanderbilt) Pseudopotentials
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Stick Mesh
----------
nst = 451, nstw = 61, nsts = 163
n.st n.stw n.sts n.g n.gw n.gs
min 14 1 5 199 8 39
max 15 2 6 202 11 46
451 61 163 6423 331 1411
Check: negative/imaginary core charge= -0.000020 0.000000
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
<Apr 10 16:16:52.450087> BE_MPI (ERROR): The error message in the job record is as follows:
<Apr 10 16:16:52.450180> BE_MPI (ERROR): "killed with signal 11"
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Program PWSCF v.4.3.1 starts on 10Apr2012 at 13:36:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 128 processors
K-points division: npool = 4
R & G space division: proc/pool = 32
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Fixed quantization axis for GGA: 0.000000 1.000000 0.000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
parallel, distributed-memory algorithm (size of sub-group: 4* 4 procs)
Info: using nr1, nr2, nr3 values from input
Stick Mesh
----------
nst = 451, nstw = 61, nsts = 163
n.st n.stw n.sts n.g n.gw n.gs
min 14 1 5 199 8 39
max 15 2 6 202 11 46
451 61 163 6423 331 1411
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
Message from routine sym_rho_init:
likely internal error: no G-vectors found
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
Noncollinear calculation without spin-orbit
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
k( 11) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500
k( 12) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500
k( 13) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500
k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000
k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000
k( 20) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 28, 28, 28)
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 16, 16, 16)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 12, 18)
NL pseudopotentials 0.00 Mb ( 6, 18)
Each V/rho on FFT grid 0.01 Mb ( 784)
Each G-vector array 0.00 Mb ( 201)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 12, 72)
Each subspace H/S matrix 0.08 Mb ( 72, 72)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 2, 18)
Arrays for rho mixing 0.10 Mb ( 784, 8)
Check: negative/imaginary core charge= -0.000020 0.000000
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.915455
magnetization : 0.000000 4.457727 0.000000
magnetization/charge: 0.000000 0.500000 0.000000
polar coord.: r, theta, phi [deg] : 4.457727 90.000000 90.000000
==============================================================================
Starting wfc are 12 atomic + 6 random wfc
total cpu time spent up to now is 4.04 secs
per-process dynamical memory: 2.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.7
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.527281
magnetization : 0.000000 2.473206 0.000000
magnetization/charge: 0.000000 0.290035 0.000000
polar coord.: r, theta, phi [deg] : 2.473206 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 6.18 secs
total energy = -85.61972888 Ry
Harris-Foulkes estimate = -85.78377605 Ry
estimated scf accuracy < 0.59971619 Ry
total magnetization = 0.00 1.62 0.00 Bohr mag/cell
absolute magnetization = 1.64 Bohr mag/cell
iteration # 2 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-03, avg # of iterations = 2.0
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.729440
magnetization : 0.000000 1.915161 0.000000
magnetization/charge: 0.000000 0.219391 0.000000
polar coord.: r, theta, phi [deg] : 1.915161 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 7.35 secs
total energy = -85.74820616 Ry
Harris-Foulkes estimate = -86.04363635 Ry
estimated scf accuracy < 0.80814526 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-03, avg # of iterations = 1.1
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.735738
magnetization : 0.000000 0.685818 0.000000
magnetization/charge: 0.000000 0.078507 0.000000
polar coord.: r, theta, phi [deg] : 0.685818 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 8.27 secs
total energy = -85.88840936 Ry
Harris-Foulkes estimate = -85.86948298 Ry
estimated scf accuracy < 0.02469543 Ry
total magnetization = 0.00 0.86 0.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.47E-04, avg # of iterations = 1.6
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.736741
magnetization : 0.000000 0.727951 0.000000
magnetization/charge: 0.000000 0.083321 0.000000
polar coord.: r, theta, phi [deg] : 0.727951 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 9.32 secs
total energy = -85.89653436 Ry
Harris-Foulkes estimate = -85.89641137 Ry
estimated scf accuracy < 0.00055014 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.82 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 2.8
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740437
magnetization : 0.000000 0.733680 0.000000
magnetization/charge: 0.000000 0.083941 0.000000
polar coord.: r, theta, phi [deg] : 0.733680 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 10.68 secs
total energy = -85.89675013 Ry
Harris-Foulkes estimate = -85.89669724 Ry
estimated scf accuracy < 0.00002031 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.4
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740156
magnetization : 0.000000 0.729250 0.000000
magnetization/charge: 0.000000 0.083437 0.000000
polar coord.: r, theta, phi [deg] : 0.729250 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 12.08 secs
total energy = -85.89677066 Ry
Harris-Foulkes estimate = -85.89676730 Ry
estimated scf accuracy < 0.00000483 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.83E-08, avg # of iterations = 1.9
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.739967
magnetization : 0.000000 0.733793 0.000000
magnetization/charge: 0.000000 0.083958 0.000000
polar coord.: r, theta, phi [deg] : 0.733793 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 13.14 secs
total energy = -85.89677271 Ry
Harris-Foulkes estimate = -85.89677201 Ry
estimated scf accuracy < 0.00000117 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-08, avg # of iterations = 2.0
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740181
magnetization : 0.000000 0.730161 0.000000
magnetization/charge: 0.000000 0.083541 0.000000
polar coord.: r, theta, phi [deg] : 0.730161 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 14.19 secs
total energy = -85.89677287 Ry
Harris-Foulkes estimate = -85.89677299 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.93E-10, avg # of iterations = 2.0
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740016
magnetization : 0.000000 0.732993 0.000000
magnetization/charge: 0.000000 0.083866 0.000000
polar coord.: r, theta, phi [deg] : 0.732993 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 15.30 secs
total energy = -85.89677303 Ry
Harris-Foulkes estimate = -85.89677291 Ry
estimated scf accuracy < 0.00000024 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 10 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.93E-10, avg # of iterations = 2.0
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740036
magnetization : 0.000000 0.732665 0.000000
magnetization/charge: 0.000000 0.083829 0.000000
polar coord.: r, theta, phi [deg] : 0.732665 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 16.44 secs
total energy = -85.89677305 Ry
Harris-Foulkes estimate = -85.89677305 Ry
estimated scf accuracy < 4.4E-09 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 11 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.35E-11, avg # of iterations = 1.0
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740037
magnetization : 0.000000 0.732648 0.000000
magnetization/charge: 0.000000 0.083827 0.000000
polar coord.: r, theta, phi [deg] : 0.732648 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 17.35 secs
total energy = -85.89677306 Ry
Harris-Foulkes estimate = -85.89677306 Ry
estimated scf accuracy < 2.7E-12 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 12 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-14, avg # of iterations = 3.5
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740036
magnetization : 0.000000 0.732674 0.000000
magnetization/charge: 0.000000 0.083830 0.000000
polar coord.: r, theta, phi [deg] : 0.732674 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 18.95 secs
total energy = -85.89677306 Ry
Harris-Foulkes estimate = -85.89677306 Ry
estimated scf accuracy < 3.0E-11 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 13 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-14, avg # of iterations = 3.0
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.740036
magnetization : 0.000000 0.732673 0.000000
magnetization/charge: 0.000000 0.083830 0.000000
polar coord.: r, theta, phi [deg] : 0.732673 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 20.47 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
5.8247 5.8691 11.5861 11.8446 11.8446 12.4414 12.7266 12.7266
12.8768 12.8768 13.5944 13.5944 35.2155 35.2398 38.9860 39.1151
41.0572 41.0572
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
8.5760 8.6215 11.2604 11.8473 11.9889 12.1423 12.5911 12.7666
12.9254 13.5913 13.6869 14.4942 27.1067 27.2784 32.6469 32.7148
39.6091 39.6746
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
9.6700 10.1807 11.5294 11.9963 12.1362 12.2060 12.7457 12.7903
13.5685 14.4653 15.4906 15.8885 20.5038 20.9015 33.7472 33.7530
36.0292 36.0976
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
7.3339 7.3628 11.1872 11.9948 12.0405 12.1507 12.7076 12.8315
13.0158 13.1524 13.4830 13.9136 31.2714 31.3759 36.2548 36.3335
36.7661 36.8254
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
9.3898 9.5394 10.5911 11.3396 12.0588 12.7031 12.7242 13.4952
13.5715 13.7975 14.3252 14.5127 28.1586 28.2787 31.5090 31.5784
32.3304 32.3844
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
10.3964 10.6512 10.8788 11.3192 11.6342 12.3414 12.9297 13.5295
13.6406 14.5087 19.0431 19.3203 22.3296 22.5345 26.0133 26.1701
28.3127 28.4085
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
10.0200 10.3484 11.0651 11.4389 11.6737 12.1542 12.5046 13.2468
13.2530 14.1294 15.3184 15.9156 24.0962 24.3090 29.7578 29.8493
32.8996 32.9696
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
9.7869 10.1747 10.2063 10.8927 12.8809 13.3188 13.6374 13.6497
14.1047 14.5799 16.7913 17.0377 24.9832 25.1827 26.3769 26.4724
30.0889 30.1027
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
9.0496 9.3302 11.8388 11.8388 12.3406 12.5971 12.5971 12.6755
13.3546 13.3546 14.2217 14.2217 23.0056 23.2884 36.9019 37.0641
39.2803 39.2804
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
10.3743 10.9676 11.0277 11.5078 11.5680 12.2770 12.5162 13.2422
13.2830 14.2140 17.7604 18.1049 21.2406 21.5392 27.2400 27.3702
34.3340 34.3961
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
8.5760 8.6215 11.2604 11.8473 11.9889 12.1423 12.5911 12.7666
12.9254 13.5913 13.6869 14.4942 27.1067 27.2784 32.6469 32.7148
39.6091 39.6746
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
9.6700 10.1807 11.5294 11.9963 12.1362 12.2060 12.7457 12.7903
13.5685 14.4653 15.4906 15.8885 20.5038 20.9015 33.7472 33.7530
36.0292 36.0976
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
7.3339 7.3628 11.1872 11.9948 12.0405 12.1507 12.7076 12.8315
13.0158 13.1524 13.4830 13.9136 31.2714 31.3759 36.2548 36.3335
36.7661 36.8254
k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev):
9.3898 9.5394 10.5911 11.3396 12.0588 12.7031 12.7242 13.4952
13.5715 13.7975 14.3252 14.5127 28.1586 28.2787 31.5090 31.5784
32.3303 32.3844
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
10.3964 10.6512 10.8788 11.3192 11.6342 12.3414 12.9297 13.5295
13.6406 14.5087 19.0431 19.3203 22.3296 22.5345 26.0133 26.1701
28.3127 28.4085
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
10.3964 10.6512 10.8788 11.3192 11.6342 12.3414 12.9297 13.5295
13.6406 14.5087 19.0431 19.3203 22.3296 22.5345 26.0133 26.1701
28.3127 28.4085
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
10.0200 10.3484 11.0651 11.4389 11.6737 12.1542 12.5046 13.2468
13.2530 14.1294 15.3184 15.9156 24.0962 24.3090 29.7578 29.8493
32.8996 32.9696
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
10.0200 10.3484 11.0651 11.4389 11.6737 12.1542 12.5046 13.2468
13.2530 14.1294 15.3184 15.9156 24.0962 24.3090 29.7578 29.8493
32.8996 32.9696
k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev):
9.7869 10.1747 10.2063 10.8927 12.8809 13.3188 13.6374 13.6497
14.1047 14.5799 16.7913 17.0377 24.9832 25.1827 26.3769 26.4724
30.0889 30.1027
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
10.3743 10.9676 11.0277 11.5078 11.5680 12.2770 12.5162 13.2422
13.2830 14.2140 17.7604 18.1049 21.2406 21.5392 27.2400 27.3702
34.3340 34.3961
the Fermi energy is 14.2797 ev
! total energy = -85.89677306 Ry
Harris-Foulkes estimate = -85.89677306 Ry
estimated scf accuracy < 1.6E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.06721471 Ry
hartree contribution = 15.23682292 Ry
xc contribution = -30.12085021 Ry
ewald contribution = -68.94529435 Ry
smearing contrib. (-TS) = -0.00023671 Ry
total magnetization = 0.00 0.69 0.00 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
convergence has been achieved in 13 iterations
Forces acting on atoms (Ry/au):
GGA quantization axis: ( 0.0000, 1.0000, 0.0000 )
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file ni.save
init_run : 1.52s CPU 1.52s WALL ( 1 calls)
electrons : 17.10s CPU 17.10s WALL ( 1 calls)
forces : 0.20s CPU 0.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.25s CPU 0.25s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 12.31s CPU 12.31s WALL ( 13 calls)
sum_band : 1.42s CPU 1.42s WALL ( 13 calls)
v_of_rho : 0.34s CPU 0.34s WALL ( 14 calls)
newd : 0.17s CPU 0.17s WALL ( 14 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 140 calls)
cegterg : 10.51s CPU 10.51s WALL ( 65 calls)
Called by *egterg:
h_psi : 2.56s CPU 2.56s WALL ( 227 calls)
s_psi : 0.07s CPU 0.07s WALL ( 227 calls)
g_psi : 0.01s CPU 0.01s WALL ( 157 calls)
cdiaghg : 7.16s CPU 7.16s WALL ( 222 calls)
Called by h_psi:
add_vuspsi : 0.09s CPU 0.09s WALL ( 227 calls)
General routines
calbec : 0.16s CPU 0.16s WALL ( 297 calls)
fft : 0.33s CPU 0.33s WALL ( 687 calls)
ffts : 0.02s CPU 0.02s WALL ( 108 calls)
fftw : 2.61s CPU 2.61s WALL ( 13968 calls)
interpolate : 0.07s CPU 0.07s WALL ( 108 calls)
davcio : 1.07s CPU 1.07s WALL ( 205 calls)
Parallel routines
fft_scatter : 1.85s CPU 1.90s WALL ( 14763 calls)
PWSCF : 22.74s CPU 22.74s WALL
This run was terminated on: 13:36:45 10Apr2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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