[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.
=------------------------------------------------------------------------------=
-------------- next part --------------
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

-------------- next part --------------

     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
-------------- next part --------------

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         9
     from broyden : error #         1
     factorization
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



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