[Pw_forum] esm and phonons
Angelo Peronio
peronio at tasc.infm.it
Wed Jun 22 16:40:26 CEST 2011
Dear QE users,
is it possible to perform a phonon calculation after a SCF one which
employed the Effective Screening Medium by Otani and Sugino
(assume_isolated = 'esm')?
I tried (NO molecule between two electrodes) and did not succeed: ph.x
outputs
[...]
Representation # 1 mode # 1
Self-consistent Calculation
kpoint 1 ibnd 8 solve_linter: root not converged NaNQ
Pert. # 1: Fermi energy shift (Ry) = NaNQ NaNQ
iter # 1 total cpu time : 22.5 secs av.it.: 200.0
thresh= 0.100E-01 alpha_mix = 0.300 |ddv_scf|^2 = NaNQ
[...]
and so on, up to a crash: "from broyden : error # 1 factorization".
Attached you can find pw.x and ph.x inputs and outputs, the run was done
with the QE 4.3.1 pre-built on CINECA's SP6 machine.
This was only a preliminary test: what I am trying to do is to study the
effect of an electric field on the vibrational modes of molecule adsorbed
on a metal surface. I already did it with the "tefield" implementation of
electric field and since the effect is tiny I would like to have a
consistency check.
Thanks in advance for any help, comment or suggestion.
Angelo
--
_____________________
Angelo Peronio
IOM CNR laboratorio TASC
AREA Science Park, edificio MM
strada statale 14, km 163.5
34149 Basovizza (TS)
Italy
laboratory: +39 040 3756452
office: +39 040 3756458
fax: +39 040 226767
e-mail: peronio at tasc.infm.it
-------------- next part --------------
&CONTROL
calculation = 'relax',
prefix = 'no-gas-ph-esm-02',
pseudo_dir = '/gpfs/scratch/userexternal/aperonio/pseudo',
outdir = '/gpfs/scratch/userexternal/aperonio/outdirs/no-gas-ph-esm-02',
disk_io = 'low',
wf_collect = .false.,
! max_seconds = 120,
! restart_mode = 'restart',
/
&SYSTEM
ibrav = 1,
celldm(1) = 20,
nat = 2,
ntyp = 2,
ecutwfc = 30,
ecutrho = 240,
occupations = 'smearing',
smearing = 'marzari-vanderbilt',
degauss = 0.02,
nspin = 2,
starting_magnetization(1)=0.7,
starting_magnetization(2)=0.3,
assume_isolated = 'esm',
esm_bc = 'pbc',
! esm_w =
esm_efield = 0.0d0,
! esm_nfit =
/
&ELECTRONS
conv_thr = 1.0d-10,
/
&IONS
/
ATOMIC_SPECIES
N 14.0067 N.pbe-van_bm.UPF
O 15.9994 O.pbe-van_bm.UPF
ATOMIC_POSITIONS {bohr}
N 0.0 0.0 -1.1013d0 0 0 0
O 0.0 0.0 1.1013d0
K_POINTS {automatic}
1 1 1 0 0 0
-------------- next part --------------
Program PWSCF v.4.3.1 starts on 22Jun2011 at 15:42:26
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 16 processors
K-points division: npool = 2
R & G space division: proc/pool = 8
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...
Reading PseudoPotential from
/gpfs/scratch/userexternal/aperonio/pseudo/N.pbe-van_bm.UPF
Reading PseudoPotential from
/gpfs/scratch/userexternal/aperonio/pseudo/O.pbe-van_bm.UPF
Subspace diagonalization in iterative solution of the eigenvalue problem:
parallel, distributed-memory algorithm (size of sub-group: 2* 2 procs)
Stick Mesh
----------
nst = 7645, nstw = 949, nsts = 3809
n.st n.stw n.sts n.g n.gw n.gs
min 955 118 476 62807 2762 22180
max 956 119 477 62812 2767 22202
7645 949 3809 502479 22119 177509
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
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
nstep = 50
Effective Screening Medium Method
=================================
field strength (Ry/a.u.) = 0.00
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Ordinary Periodic Boundary Conditions
celldm(1)= 20.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for N read from file N.pbe-van_bm.UPF
MD5 check sum: 90d10febe142ad51ac9d5be1deb811c4
Pseudo is Ultrasoft, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 729 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PseudoPot. # 2 for O read from file O.pbe-van_bm.UPF
MD5 check sum: ca2828d9fb1f294809e918903b7648d1
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
N 5.00 14.00670 N ( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
N 0.700
O 0.300
8 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0000000 0.0000000 -0.0550650 )
2 O tau( 2) = ( 0.0000000 0.0000000 0.0550650 )
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 2431.7084 ( 502479 G-vectors) FFT grid: (110,110,110)
G cutoff = 1215.8542 ( 177509 G-vectors) smooth grid: ( 70, 70, 70)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.42 Mb ( 2767, 10)
NL pseudopotentials 0.68 Mb ( 2767, 16)
Each V/rho on FFT grid 5.17 Mb ( 169400, 2)
Each G-vector array 0.48 Mb ( 62812)
G-vector shells 0.02 Mb ( 2016)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.69 Mb ( 2767, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 10)
Arrays for rho mixing 20.68 Mb ( 169400, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.002084
Check: negative starting charge=(component2): -0.001185
starting charge 10.99999, renormalised to 11.00000
negative rho (up, down): 0.208E-02 0.118E-02
Starting wfc are 8 atomic + 2 random wfc
total cpu time spent up to now is 2.39 secs
per-process dynamical memory: 197.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.252E-02 0.199E-02
total cpu time spent up to now is 4.03 secs
total energy = -51.65926069 Ry
Harris-Foulkes estimate = -51.44041938 Ry
estimated scf accuracy < 0.21844163 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.14 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-03, avg # of iterations = 2.0
negative rho (up, down): 0.305E-02 0.251E-02
total cpu time spent up to now is 5.53 secs
total energy = -51.65146146 Ry
Harris-Foulkes estimate = -51.73300180 Ry
estimated scf accuracy < 0.21580913 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.05 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.96E-03, avg # of iterations = 2.0
negative rho (up, down): 0.276E-02 0.253E-02
total cpu time spent up to now is 7.02 secs
total energy = -51.71705264 Ry
Harris-Foulkes estimate = -51.72770453 Ry
estimated scf accuracy < 0.07169371 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.05 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.52E-04, avg # of iterations = 1.5
negative rho (up, down): 0.274E-02 0.265E-02
total cpu time spent up to now is 8.51 secs
total energy = -51.72855187 Ry
Harris-Foulkes estimate = -51.72799460 Ry
estimated scf accuracy < 0.00069238 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.29E-06, avg # of iterations = 16.5
negative rho (up, down): 0.270E-02 0.269E-02
total cpu time spent up to now is 10.26 secs
total energy = -51.72905395 Ry
Harris-Foulkes estimate = -51.72895663 Ry
estimated scf accuracy < 0.00010165 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.24E-07, avg # of iterations = 13.5
negative rho (up, down): 0.268E-02 0.271E-02
total cpu time spent up to now is 11.98 secs
total energy = -51.72910574 Ry
Harris-Foulkes estimate = -51.72909107 Ry
estimated scf accuracy < 0.00001217 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.5
negative rho (up, down): 0.268E-02 0.271E-02
total cpu time spent up to now is 13.56 secs
total energy = -51.72911799 Ry
Harris-Foulkes estimate = -51.72911738 Ry
estimated scf accuracy < 0.00000073 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.60E-09, avg # of iterations = 2.5
negative rho (up, down): 0.268E-02 0.271E-02
total cpu time spent up to now is 15.11 secs
total energy = -51.72911884 Ry
Harris-Foulkes estimate = -51.72911878 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-10, avg # of iterations = 2.5
negative rho (up, down): 0.268E-02 0.271E-02
total cpu time spent up to now is 16.68 secs
total energy = -51.72911887 Ry
Harris-Foulkes estimate = -51.72911887 Ry
estimated scf accuracy < 6.6E-10 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.97E-12, avg # of iterations = 2.0
negative rho (up, down): 0.268E-02 0.271E-02
total cpu time spent up to now is 18.03 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev):
-31.2947 -16.8855 -12.6879 -12.6879 -11.5761 -4.4472 -4.4472 -0.4962
0.7319 0.7723
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev):
-30.8017 -16.0562 -11.7974 -11.7974 -10.9813 -3.0901 -3.0901 -0.4338
0.7944 0.8554
the Fermi energy is -4.4093 ev
! total energy = -51.72911887 Ry
Harris-Foulkes estimate = -51.72911887 Ry
estimated scf accuracy < 3.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -103.00652293 Ry
hartree contribution = 52.78098676 Ry
xc contribution = -11.64948453 Ry
ewald contribution = 10.15246548 Ry
smearing contrib. (-TS) = -0.00656366 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
ESM Charge and Potential
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
==========================================================================
-5.196 -0.00002 -13.9264976 14.2712723 0.3447748
-5.099 0.00002 -13.8974847 14.2433913 0.3459066
-5.003 -0.00002 -13.8391001 14.1861335 0.3470333
-4.907 0.00002 -13.7513427 14.0995026 0.3481599
-4.811 0.00000 -13.6342133 13.9835046 0.3492912
-4.714 0.00001 -13.4877116 13.8381248 0.3504132
-4.618 0.00001 -13.3118376 13.6633852 0.3515476
-4.522 0.00000 -13.1065917 13.4592583 0.3526666
-4.426 0.00003 -12.8719735 13.2257750 0.3538015
-4.330 -0.00001 -12.6079840 12.9629033 0.3549193
-4.233 0.00004 -12.3146223 12.6706738 0.3560516
-4.137 0.00001 -11.9918898 12.3490595 0.3571696
-4.041 0.00006 -11.6397859 11.9980820 0.3582961
-3.945 0.00004 -11.2583121 11.6177264 0.3594143
-3.849 0.00008 -10.8474683 11.2080000 0.3605316
-3.752 0.00010 -10.4072561 10.7689034 0.3616473
-3.656 0.00013 -9.9376768 10.3004282 0.3627514
-3.560 0.00020 -9.4387319 9.8025901 0.3638582
-3.464 0.00023 -8.9104248 9.2753669 0.3649421
-3.367 0.00038 -8.3527585 8.7187860 0.3660276
-3.271 0.00046 -7.7657393 8.1328164 0.3670771
-3.175 0.00071 -7.1493735 7.5174909 0.3681175
-3.079 0.00093 -6.5036727 6.8727765 0.3691038
-2.983 0.00135 -5.8286503 6.1987049 0.3700546
-2.886 0.00188 -5.1243279 5.4952473 0.3709193
-2.790 0.00266 -4.3907346 4.7624278 0.3716932
-2.694 0.00377 -3.6279124 4.0002286 0.3723161
-2.598 0.00529 -2.8359209 3.2086597 0.3727388
-2.502 0.00756 -2.0148430 2.3877204 0.3728774
-2.405 0.01067 -1.1647998 1.5374006 0.3726009
-2.309 0.01530 -0.2859609 0.6577228 0.3717620
-2.213 0.02172 0.6214258 -0.2513497 0.3700761
-2.117 0.03105 1.5570118 -1.1897644 0.3672474
-2.020 0.04421 2.5202955 -2.1575914 0.3627041
-1.924 0.06331 3.5105641 -3.1547418 0.3558223
-1.828 0.09084 4.5267870 -4.1813248 0.3454622
-1.732 0.13041 5.5674778 -5.2372107 0.3302672
-1.636 0.18694 6.6305011 -6.3225495 0.3079516
-1.539 0.26664 7.7128117 -7.4371723 0.2756394
-1.443 0.37971 8.8101061 -8.5812648 0.2288413
-1.347 0.53804 9.9162954 -9.7546247 0.1616708
-1.251 0.75679 11.0228510 -10.9574670 0.0653841
-1.155 1.03962 12.1180768 -12.1894531 -0.0713763
-1.058 1.38402 13.1868805 -13.4524122 -0.2655317
-0.962 1.77275 14.2109278 -14.7561650 -0.5452372
-0.866 2.12333 15.1698382 -16.0731229 -0.9032847
-0.770 2.33264 16.0453749 -17.3176295 -1.2722546
-0.673 2.37679 16.8264704 -18.3889554 -1.5624850
-0.577 2.32638 17.5104278 -19.2037165 -1.6932887
-0.481 2.25285 18.0995999 -19.7309585 -1.6313585
-0.385 2.15719 18.5979300 -20.0092095 -1.4112795
-0.289 2.03191 19.0105744 -20.1254095 -1.1148351
-0.192 1.91772 19.3440342 -20.1806255 -0.8365912
-0.096 1.87358 19.6041279 -20.2555020 -0.6513741
0.000 -287.51570 19.7931416 -20.3708587 -0.5777171
0.096 -286.04631 19.9088070 -20.5172867 -0.6084797
0.192 -282.40604 19.9441223 -20.7063017 -0.7621794
0.289 -276.81219 19.8861134 -20.9127531 -1.0266398
0.385 -269.61565 19.7166175 -21.0431534 -1.3265359
0.481 -261.15867 19.4166405 -20.9730835 -1.5564430
0.577 -251.64729 18.9712676 -20.5956396 -1.6243720
0.673 -241.16305 18.3727057 -19.8673076 -1.4946019
0.770 -229.75048 17.6226661 -18.8227858 -1.2001197
0.866 -217.37361 16.7353553 -17.5637779 -0.8284226
0.962 -203.86939 15.7371031 -16.2150613 -0.4779582
1.058 -189.03428 14.6601590 -14.8763509 -0.2161920
1.155 -175.48462 13.5344885 -13.5804525 -0.0459640
1.251 -635.36735 12.3835347 -12.3161422 0.0673925
1.347 0.45944 11.2246977 -11.0808868 0.1438109
1.443 0.30658 10.0703485 -9.8752192 0.1951293
1.539 0.20477 8.9287758 -8.6987326 0.2300432
1.636 0.13743 7.8054861 -7.5518013 0.2536848
1.732 0.09166 6.7041357 -6.4340751 0.2700607
1.828 0.06126 5.6271936 -5.3458742 0.2813194
1.924 0.04093 4.5763084 -4.2869143 0.2893941
2.020 0.02758 3.5525788 -3.2574376 0.2951411
2.117 0.01872 2.5567291 -2.2572474 0.2994816
2.213 0.01265 1.5892399 -1.2864924 0.3027474
2.309 0.00865 0.6504379 -0.3450711 0.3053668
2.405 0.00577 -0.2594581 0.5669603 0.3075022
2.502 0.00402 -1.1402955 1.4496171 0.3093216
2.598 0.00267 -1.9919762 2.3029196 0.3109434
2.694 0.00192 -2.8144302 3.1268188 0.3123886
2.790 0.00127 -3.6076143 3.9213848 0.3137705
2.886 0.00091 -4.3714954 4.6865343 0.3150390
2.983 0.00062 -5.1060528 5.4223560 0.3163032
3.079 0.00042 -5.8112711 6.1287631 0.3174919
3.175 0.00032 -6.4871400 6.8058341 0.3186941
3.271 0.00019 -7.1336534 7.4535039 0.3198504
3.367 0.00018 -7.7508052 8.0718206 0.3210154
3.464 0.00007 -8.3385935 8.6607551 0.3221616
3.560 0.00011 -8.8970144 9.2203171 0.3233027
3.656 0.00003 -9.4260677 9.7505154 0.3244478
3.752 0.00006 -9.9257508 10.2513250 0.3255742
3.849 0.00002 -10.3960640 10.7227839 0.3267198
3.945 0.00002 -10.8370061 11.1648450 0.3278389
4.041 0.00002 -11.2485770 11.5775601 0.3289831
4.137 0.00000 -11.6307764 11.9608773 0.3301009
4.233 0.00003 -11.9836035 12.3148445 0.3312410
4.330 -0.00002 -12.3070592 12.6394213 0.3323621
4.426 0.00003 -12.6011421 12.9346378 0.3334957
4.522 -0.00002 -12.8658534 13.2004760 0.3346226
4.618 0.00002 -13.1011919 13.4369412 0.3357493
4.714 -0.00001 -13.3071586 13.6440407 0.3368821
4.811 0.00001 -13.4837526 13.8217561 0.3380035
4.907 0.00000 -13.6309744 13.9701151 0.3391407
5.003 -0.00001 -13.7488238 14.0890832 0.3402594
5.099 0.00001 -13.8373007 14.1786982 0.3413975
5.196 -0.00002 -13.8964055 14.2389220 0.3425165
5.292 0.00002 -13.9261374 14.2697901 0.3436527
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00086155
atom 2 type 2 force = 0.00000000 0.00000000 0.00086155
Total force = 0.000862 Total SCF correction = 0.000012
BFGS Geometry Optimization
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02)
End of BFGS Geometry Optimization
Final energy = -51.7291188729 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
N 0.000000000 0.000000000 -1.101300000 0 0 0
O 0.000000000 0.000000000 1.101300000
End final coordinates
Writing output data file no-gas-ph-esm-02.save
init_run : 0.98s CPU 2.00s WALL ( 1 calls)
electrons : 7.53s CPU 15.84s WALL ( 1 calls)
forces : 0.32s CPU 0.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.09s WALL ( 1 calls)
potinit : 0.41s CPU 0.82s WALL ( 1 calls)
Called by electrons:
c_bands : 0.96s CPU 1.99s WALL ( 10 calls)
sum_band : 1.90s CPU 3.84s WALL ( 10 calls)
v_of_rho : 3.07s CPU 6.23s WALL ( 11 calls)
newd : 1.13s CPU 2.29s WALL ( 11 calls)
mix_rho : 0.34s CPU 0.69s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.05s WALL ( 21 calls)
cegterg : 0.90s CPU 1.87s WALL ( 10 calls)
Called by *egterg:
h_psi : 0.73s CPU 1.46s WALL ( 65 calls)
s_psi : 0.02s CPU 0.03s WALL ( 65 calls)
g_psi : 0.00s CPU 0.02s WALL ( 54 calls)
cdiaghg : 0.09s CPU 0.18s WALL ( 64 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.03s WALL ( 65 calls)
General routines
calbec : 0.00s CPU 0.04s WALL ( 76 calls)
fft : 1.99s CPU 3.99s WALL ( 335 calls)
ffts : 0.03s CPU 0.12s WALL ( 42 calls)
fftw : 0.67s CPU 1.30s WALL ( 746 calls)
interpolate : 0.34s CPU 0.71s WALL ( 42 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.96s CPU 1.95s WALL ( 1123 calls)
PWSCF : 8.97s CPU 19.08s WALL
This run was terminated on: 15:42:45 22Jun2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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NO gas phase phonons at Gamma.
&inputph
prefix='no-gas-ph-esm-02',
outdir='/gpfs/scratch/userexternal/aperonio/outdirs/no-gas-ph-esm-02',
fildyn='no-gas-ph-esm-02.dynmat',
alpha_mix(1) = 0.3,
tr2_ph = 1d-14,
/
0.0 0.0 0.0
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Program PHONON v.4.3.1 starts on 22Jun2011 at 15:43:12
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 16 processors
K-points division: npool = 2
R & G space division: proc/pool = 8
Ultrasoft (Vanderbilt) Pseudopotentials
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
Reading PseudoPotential from
/gpfs/scratch/userexternal/aperonio/outdirs/no-gas-ph-esm-02/no-gas-ph-esm-02.save/N.pbe-van_bm.UPF
Reading PseudoPotential from
/gpfs/scratch/userexternal/aperonio/outdirs/no-gas-ph-esm-02/no-gas-ph-esm-02.save/O.pbe-van_bm.UPF
Stick Mesh
----------
nst = 7645, nstw = 949, nsts = 3809
n.st n.stw n.sts n.g n.gw n.gs
min 955 118 476 62807 2762 22180
max 956 119 477 62812 2767 22202
7645 949 3809 502479 22119 177509
negative rho (up, down): 0.268E-02 0.271E-02
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.3000
number of iterations used = 4
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 20.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 1.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.0000 )
b(3) = ( 0.0000 0.0000 1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 N 14.0067 tau( 1) = ( 0.00000 0.00000 -0.05506 )
2 O 15.9994 tau( 2) = ( 0.00000 0.00000 0.05506 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 2431.7084 ( 62812 G-vectors) FFT grid: (110,110,110)
G cutoff = 1215.8542 ( 22190 G-vectors) smooth grid: ( 70, 70, 70)
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
PseudoPot. # 1 for N read from file N.pbe-van_bm.UPF
MD5 check sum: 643e1b9210c5596d3e8220b7f5116234
Pseudo is Ultrasoft, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 729 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PseudoPot. # 2 for O read from file O.pbe-van_bm.UPF
MD5 check sum: 7ee51cec6b4d96081c02596cd828ca05
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
k=gamma and q=gamma tricks are used
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 1 modes - To be done
Representation 4 1 modes - To be done
Representation 5 1 modes - To be done
Representation 6 1 modes - To be done
Alpha used in Ewald sum = 2.5000
PHONON : 6.66s CPU 13.95s WALL
Representation # 1 mode # 1
Self-consistent Calculation
kpoint 1 ibnd 8 solve_linter: root not converged NaNQ
Pert. # 1: Fermi energy shift (Ry) = NaNQ NaNQ
iter # 1 total cpu time : 22.5 secs av.it.: 200.0
thresh= 0.100E-01 alpha_mix = 0.300 |ddv_scf|^2 = NaNQ
kpoint 1 ibnd 8 solve_linter: root not converged NaNQ
Pert. # 1: Fermi energy shift (Ry) = NaNQ NaNQ
iter # 2 total cpu time : 31.1 secs av.it.: 200.0
thresh= NaNQ alpha_mix = 0.300 |ddv_scf|^2 = NaNQ
kpoint 1 ibnd 8 solve_linter: root not converged NaNQ
Pert. # 1: Fermi energy shift (Ry) = NaNQ NaNQ
iter # 3 total cpu time : 39.7 secs av.it.: 200.0
thresh= NaNQ alpha_mix = 0.300 |ddv_scf|^2 = NaNQ
kpoint 1 ibnd 8 solve_linter: root not converged NaNQ
Pert. # 1: Fermi energy shift (Ry) = NaNQ NaNQ
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 9
from broyden : error # 1
factorization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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