[QE-users] ph.x is hard to converge

Timrov Iurii iurii.timrov at epfl.ch
Fri Jan 17 10:10:31 CET 2020


Dear Shaofeng Wang,


I did not investigate your problem in detail, but I have spotted a few things which can be improved/tested:


1) I suggest to use pseudopotentials from the SSSP library: https://www.materialscloud.org/discover/sssp/table/efficiency

2) The cutoff 50/400 is probably not enough for phonons, please check.

3) occupations = 'fixed' and starting_magnetization are not compatible, I think. starting_magnetization must be used with a smearing, AFAIK.

4) starting_magnetization and tot_magnetization should not be used together (please check the documentation)

5) Hubbard U is implemented in DFPT (i.e. DFPT+U, arXiv:1910.06195<https://arxiv.org/abs/1910.06195>) but it will be even more costly than standard DFPT. Your system is indeed very large: probably the frozen-phonon approach is a better solution (e.g. using Phonopy)

6) If the convergence of phonons is problematic, try to reduce alpha_mix in the input for ph.x


HTH


Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of 王少锋(Shaofeng) <wangshaofeng at iae.ac.cn>
Sent: Wednesday, January 15, 2020 10:25:14 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] ph.x is hard to converge

Dear expert,
I am try to calculate the dynamical matrix of arsenate adsorbed on goethite slab using spin-polized GGA. However, the ph.x calculation is hard to converge even though the force threshold is set to 10^-6. The input scf and output of phonon calculation are shown as follow. In addition, since 92 atoms were used, the calculation is very slow. Is there some method to only calculate the dynamical matrix of adsorbed arsenic. I tried the parameter of nat_todo. But wrong result was obtained.
Maybe lda+U should be used? But it may need a very big memory.

Please give me some suggestions.

Thanks in advance.

&CONTROL
                 title = 'relax simulation of HAsO on goethite 110'
                  calculation = 'scf' ,
                      outdir = './tmp/' ,
                  pseudo_dir = '../pseudo/uspp' ,
                   restart_mode='from_scratch',
                      prefix = 'mm' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
wf_collect=.true.
/
&SYSTEM
    a     =  1.23199e+01
    b     =  1.08973e+01
    c     =  1.50000e+01
    ibrav = 8
    nat   = 92
                        ntyp = 5,
                     ecutwfc = 50 ,
                       ecutrho = 400 ,
!                         input_dft = 'pbe' ,
                          vdw_corr = 'DFT-D' ,
                           tot_charge = -1 ,
                          occupations = 'fixed' ,
                          nspin = 2 ,
                       starting_magnetization(1) = 0.5 ,
                       starting_magnetization(2) = -0.5 ,
                         tot_magnetization = 0 ,
!               lda_plus_u=.true. ,
!                 Hubbard_U(1)=3.34,
!                 Hubbard_U(2)=3.34,
!                   nosym=.true.
/
&ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.0d-10 ,
    mixing_mode = 'plain'
    mixing_beta = 0.5 ,

/
&IONS
                ion_dynamics = 'bfgs' ,

/
&CELL
cell_dofree = 'xy' ,
/
ATOMIC_SPECIES
    Fe   55.845     026-Fe-pbe.van    !   Fe_ONCV_PBE-1.0.upf  ! Fe_00PBE_OP.ncpp  !  Fe.pbe-sp-van_mit.UPF  !
    Fe1  55.845     026-Fe-pbe.van    !   Fe_ONCV_PBE-1.0.upf  ! Fe_00PBE_OP.ncpp  !  Fe.pbe-sp-van_mit.UPF  !
    O   15.99940    008-O-pbe.van     !   O_ONCV_PBE-1.0.upf  ! O_00PBE_OP.ncpp  !  O_00PBE.usp.UPF    !  O_00.usp.UPF  !
    H   1.00794     001-H-pbe.van     !  H_ONCV_PBE-1.0.upf  ! H_00PBE_OP.ncpp  !  H_00PBE.usp.UPF  !   001-H-pw91.van  !
   As   74.92160    033-As-pbe.van    ! As_ONCV_PBE-1.2.upf  !  As.LDA-PW-paw.UPF  ! As.pbe-hgh.UPF  !  As.pz-hgh.UPF   !


ATOMIC_POSITIONS (crystal)
H        0.064364758   0.701265012   0.341619991
H        0.187154387   0.324204483   0.299051903
H        0.187947486   0.660133895   0.075472986
H        0.060463845   0.035321753   0.115631391
H        0.100544549   0.463208257   0.370889198
H        0.137582111   0.895163281   0.042083630
H        0.061424123   0.144207467   0.378713497
H        0.181766676   0.209696931   0.038979640
H        0.346409399   0.683684996   0.338353458
H        0.436109060   0.323110364   0.294227336
H        0.439716718   0.674156710   0.065234064
H        0.308294669   0.031461085   0.114704535
H        0.381231511   0.893075426   0.040189003
H        0.313373306   0.143049595   0.379439671
H        0.436919181   0.216141498   0.032414862
H        0.526920773   0.688382603   0.337601158
H        0.687057339   0.325288319   0.299028919
H        0.687400094   0.657169366   0.077200533
H        0.562149076   0.031619110   0.114308550
H        0.645932039   0.465910155   0.401211887
H        0.637472625   0.892121721   0.041411455
H        0.560346542   0.143772788   0.379010961
H        0.690652795   0.209408726   0.039482885
H        0.810618073   0.701466898   0.342028157
H        0.936576192   0.327139402   0.299277976
H        0.937796523   0.661356284   0.074679226
H        0.811619506   0.035404770   0.115372472
H        0.855909873   0.462728327   0.368989340
H        0.886836451   0.894942891   0.040736864
H        0.810587867   0.145308234   0.377980228
H        0.936342443   0.220709264   0.036607012
H        0.266633855   0.464608741   0.440121327
O        0.061615629   0.463974723   0.186580465
O        0.062651029   0.675064604   0.279519627
O        0.184163272   0.289661028   0.068439520
O        0.177234957   0.462454596   0.351920734
O        0.186756129   0.260371536   0.250364919
O        0.186302558   0.899272775   0.229891537
O        0.184420367   0.686518212   0.137420345
O        0.063094846   0.897369220   0.066005611
O        0.061363043   0.068368838   0.343994176
O        0.060652178   0.101425201   0.163049628
O        0.307444283   0.460671357   0.178391021
O        0.314614711   0.671901545   0.275493528
O        0.436283979   0.292245365   0.066821324
O        0.434165190   0.457696881   0.331916885
O        0.436176272   0.257779964   0.246016901
O        0.436944872   0.898743672   0.228320957
O        0.436043679   0.688405139   0.129252594
O        0.308424596   0.895678416   0.066889448
O        0.312086444   0.069195370   0.342514471
O        0.309650180   0.099192128   0.161273527
O        0.564574022   0.461498562   0.178396555
O        0.559148375   0.672647970   0.276509811
O        0.688393529   0.289910915   0.068188202
O        0.698775666   0.459844427   0.349594047
O        0.686094069   0.260752826   0.250114242
O        0.687529333   0.899941017   0.229200719
O        0.687048701   0.686677412   0.138465212
O        0.563609534   0.894850725   0.066278250
O        0.561080588   0.069761944   0.342206992
O        0.562281783   0.099258855   0.160885996
O        0.810692141   0.464806978   0.185282726
O        0.812454452   0.676340562   0.279691071
O        0.936509904   0.297114745   0.070661425
O        0.932709463   0.463088150   0.348545674
O        0.936595268   0.261274540   0.251398373
O        0.937035897   0.899522024   0.229501035
O        0.936036232   0.687369831   0.136768637
O        0.813103524   0.897541641   0.065874546
O        0.811297378   0.069064246   0.343700624
O        0.811969796   0.101632409   0.162697829
O        0.552397012   0.469386256   0.486679702
O        0.325317350   0.461505621   0.487360140
O        0.430504944   0.671070580   0.421096352
Fe       0.060311196   0.811764442   0.180098767
Fe1      0.186586742   0.064109266   0.256023829
Fe       0.190619326   0.550734440   0.238467980
Fe1      0.061170856   0.299570048   0.159304860
Fe       0.310007766   0.809589670   0.182432374
Fe1      0.436545737   0.063780523   0.254162696
Fe       0.437309155   0.547335276   0.220920564
Fe1      0.310567081   0.295084658   0.154913958
Fe       0.560746595   0.809697726   0.181484953
Fe1      0.686211564   0.064799984   0.255313070
Fe       0.685125314   0.549836077   0.241663250
Fe1      0.562466764   0.296165609   0.155240862
Fe       0.809879448   0.811602034   0.179953882
Fe1      0.936251835   0.064552080   0.255585678
Fe       0.937031850   0.549953608   0.236023425
Fe1      0.811262440   0.300305345   0.159094299
As       0.442083313   0.519683058   0.437923059


K_POINTS automatic
1 1 1 0 0 0


The output file of phonon as fllow.

The output (if any) follows:


     Program PHONON v.6.3MaX starts on 14Jan2020 at 18: 2:58

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    80 processors

     MPI processes distributed on     4 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      80

     Reading data from directory:
     ./tmp/mm.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


    ============================================================
    |  pseudopotential report for atomic species:  1           |
    |        pseudo potential version   7   3   6              |
    ------------------------------------------------------------
    |  Fe                  PBE                  exchange-corr  |
    |  z =  26.    zv( 1) =  16.    exfact =   5.00000         |
    |  ifpcor =  1           atomic energy =-251.86036 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        300           2.00       -8.02               |
    |    2        310           6.00       -5.51               |
    |    3        320           5.00       -1.58               |
    |    4        400           2.00       -1.03               |
    |    5        410           0.00       -0.62               |
    |  rinner =  1.2000  1.2000  1.2000  1.2000  1.2000        |
    |    new generation scheme:                                |
    |    nbeta =  6     kkbeta =  607     rcloc =    1.7000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -8.02   1.55                         |
    |      2       0      -1.03   1.55                         |
    |      3       1      -5.51   1.60                         |
    |      4       1      -0.62   1.60                         |
    |      5       2      -1.58   1.70                         |
    |      6       2      -0.90   1.70                         |
    ============================================================

    ============================================================
    |  pseudopotential report for atomic species:  2           |
    |        pseudo potential version   7   3   6              |
    ------------------------------------------------------------
    |  Fe                  PBE                  exchange-corr  |
    |  z =  26.    zv( 2) =  16.    exfact =   5.00000         |
    |  ifpcor =  1           atomic energy =-251.86036 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        300           2.00       -8.02               |
    |    2        310           6.00       -5.51               |
    |    3        320           5.00       -1.58               |
    |    4        400           2.00       -1.03               |
    |    5        410           0.00       -0.62               |
    |  rinner =  1.2000  1.2000  1.2000  1.2000  1.2000        |
    |    new generation scheme:                                |
    |    nbeta =  6     kkbeta =  607     rcloc =    1.7000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -8.02   1.55                         |
    |      2       0      -1.03   1.55                         |
    |      3       1      -5.51   1.60                         |
    |      4       1      -0.62   1.60                         |
    |      5       2      -1.58   1.70                         |
    |      6       2      -0.90   1.70                         |
    ============================================================

    ============================================================
    |  pseudopotential report for atomic species:  3           |
    |        pseudo potential version   7   3   6              |
    ------------------------------------------------------------
    |  oxygen              PBE                  exchange-corr  |
    |  z =   8.    zv( 3) =   6.    exfact =   5.00000         |
    |  ifpcor =  0           atomic energy = -31.59539 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        200           2.00       -1.76               |
    |    2        210           4.00       -0.66               |
    |  rinner =  1.0000  1.0000  1.0000                        |
    |    new generation scheme:                                |
    |    nbeta =  4     kkbeta =  507     rcloc =    1.0000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -1.76   1.30                         |
    |      2       0      -0.20   1.30                         |
    |      3       1      -0.80   1.30                         |
    |      4       1       0.20   1.30                         |
    ============================================================

    ============================================================
    |  pseudopotential report for atomic species:  4           |
    |        pseudo potential version   7   3   6              |
    ------------------------------------------------------------
    |  hydrogen            PBE                  exchange-corr  |
    |  z =   1.    zv( 4) =   1.    exfact =   5.00000         |
    |  ifpcor =  0           atomic energy =  -0.91774 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        100           1.00       -0.48               |
    |  rinner =  0.6000                                        |
    |    new generation scheme:                                |
    |    nbeta =  2     kkbeta =  371     rcloc =    0.8000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -0.48   0.80                         |
    |      2       0       0.50   0.80                         |
    ============================================================

    ============================================================
    |  pseudopotential report for atomic species:  5           |
    |        pseudo potential version   7   3   6              |
    ------------------------------------------------------------
    |  arsenic ( 4elec)    PBE                  exchange-corr  |
    |  z =  33.    zv( 5) =   5.    exfact =   5.00000         |
    |  ifpcor =  0           atomic energy = -12.29522 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        400           2.00       -1.07               |
    |    2        410           3.00       -0.38               |
    |  rinner =  1.5000  1.5000  1.5000                        |
    |    new generation scheme:                                |
    |    nbeta =  4     kkbeta =  623     rcloc =    1.6000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -1.07   1.60                         |
    |      2       0      -0.38   1.60                         |
    |      3       1      -0.38   1.60                         |
    |      4       1       0.50   1.60                         |
    ============================================================
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         190      95     23                22945     8111    1009
     Max         192      96     24                22953     8120    1018
     Sum       15263    7633   1911              1835923   649151   81069
     Generating pointlists ...
     new r_m :   0.0636 (alat units)  1.4813 (a.u.) for type    1
     new r_m :   0.0614 (alat units)  1.4304 (a.u.) for type    2
     new r_m :   0.0326 (alat units)  0.7589 (a.u.) for type    3
     new r_m :   0.0326 (alat units)  0.7589 (a.u.) for type    4
     new r_m :   0.0548 (alat units)  1.2767 (a.u.) for type    5

     Check: negative/imaginary core charge=   -0.000008    0.000000

     negative rho (up, down):  6.235E-03 6.252E-03

     Calculation of q =    0.0000000   0.0000000   0.0000000

     ir calculation for HAsO4 adsorbed on goethite 110 in mm

     bravais-lattice index     =            8
     lattice parameter (alat)  =      23.2812  a.u.
     unit-cell volume          =   13589.8279 (a.u.)^3
     number of atoms/cell      =           92
     number of atomic types    =            5
     kinetic-energy cut-off    =      50.0000  Ry
     charge density cut-off    =     400.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)


     celldm(1)=   23.28124  celldm(2)=    0.88453  celldm(3)=    1.21754
     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  0.8845  0.0000 )
               a(3) = (  0.0000  0.0000  1.2175 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.0000  0.0000 )
               b(2) = (  0.0000  1.1305  0.0000 )
               b(3) = (  0.0000  0.0000  0.8213 )


     Atoms inside the unit cell:

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     H    1.0079   tau(    1) = (    0.06436    0.62029    0.41594  )
        2     H    1.0079   tau(    2) = (    0.18715    0.28677    0.36411  )
        3     H    1.0079   tau(    3) = (    0.18795    0.58391    0.09189  )
        4     H    1.0079   tau(    4) = (    0.06046    0.03124    0.14079  )
        5     H    1.0079   tau(    5) = (    0.10054    0.40972    0.45157  )
        6     H    1.0079   tau(    6) = (    0.13758    0.79180    0.05124  )
        7     H    1.0079   tau(    7) = (    0.06142    0.12756    0.46110  )
        8     H    1.0079   tau(    8) = (    0.18177    0.18548    0.04746  )
        9     H    1.0079   tau(    9) = (    0.34641    0.60474    0.41196  )
       10     H    1.0079   tau(   10) = (    0.43611    0.28580    0.35823  )
       11     H    1.0079   tau(   11) = (    0.43972    0.59631    0.07943  )
       12     H    1.0079   tau(   12) = (    0.30829    0.02783    0.13966  )
       13     H    1.0079   tau(   13) = (    0.38123    0.78995    0.04893  )
       14     H    1.0079   tau(   14) = (    0.31337    0.12653    0.46198  )
       15     H    1.0079   tau(   15) = (    0.43692    0.19118    0.03947  )
       16     H    1.0079   tau(   16) = (    0.52692    0.60889    0.41104  )
       17     H    1.0079   tau(   17) = (    0.68706    0.28773    0.36408  )
       18     H    1.0079   tau(   18) = (    0.68740    0.58128    0.09399  )
       19     H    1.0079   tau(   19) = (    0.56215    0.02797    0.13918  )
       20     H    1.0079   tau(   20) = (    0.64593    0.41211    0.48849  )
       21     H    1.0079   tau(   21) = (    0.63747    0.78911    0.05042  )
       22     H    1.0079   tau(   22) = (    0.56035    0.12717    0.46146  )
       23     H    1.0079   tau(   23) = (    0.69065    0.18523    0.04807  )
       24     H    1.0079   tau(   24) = (    0.81062    0.62047    0.41643  )
       25     H    1.0079   tau(   25) = (    0.93658    0.28936    0.36438  )
       26     H    1.0079   tau(   26) = (    0.93780    0.58499    0.09093  )
       27     H    1.0079   tau(   27) = (    0.81162    0.03132    0.14047  )
       28     H    1.0079   tau(   28) = (    0.85591    0.40930    0.44926  )
       29     H    1.0079   tau(   29) = (    0.88684    0.79160    0.04960  )
       30     H    1.0079   tau(   30) = (    0.81059    0.12853    0.46021  )
       31     H    1.0079   tau(   31) = (    0.93634    0.19522    0.04457  )
       32     H    1.0079   tau(   32) = (    0.26663    0.41096    0.53587  )
       33     O   15.9994   tau(   33) = (    0.06162    0.41040    0.22717  )
       34     O   15.9994   tau(   34) = (    0.06265    0.59711    0.34033  )
       35     O   15.9994   tau(   35) = (    0.18416    0.25621    0.08333  )
       36     O   15.9994   tau(   36) = (    0.17723    0.40905    0.42848  )
       37     O   15.9994   tau(   37) = (    0.18676    0.23031    0.30483  )
       38     O   15.9994   tau(   38) = (    0.18630    0.79543    0.27990  )
       39     O   15.9994   tau(   39) = (    0.18442    0.60724    0.16732  )
       40     O   15.9994   tau(   40) = (    0.06309    0.79375    0.08036  )
       41     O   15.9994   tau(   41) = (    0.06136    0.06047    0.41883  )
       42     O   15.9994   tau(   42) = (    0.06065    0.08971    0.19852  )
       43     O   15.9994   tau(   43) = (    0.30744    0.40748    0.21720  )
       44     O   15.9994   tau(   44) = (    0.31461    0.59432    0.33543  )
       45     O   15.9994   tau(   45) = (    0.43628    0.25850    0.08136  )
       46     O   15.9994   tau(   46) = (    0.43417    0.40485    0.40412  )
       47     O   15.9994   tau(   47) = (    0.43618    0.22801    0.29954  )
       48     O   15.9994   tau(   48) = (    0.43694    0.79496    0.27799  )
       49     O   15.9994   tau(   49) = (    0.43604    0.60891    0.15737  )
       50     O   15.9994   tau(   50) = (    0.30842    0.79225    0.08144  )
       51     O   15.9994   tau(   51) = (    0.31209    0.06121    0.41703  )
       52     O   15.9994   tau(   52) = (    0.30965    0.08774    0.19636  )
       53     O   15.9994   tau(   53) = (    0.56457    0.40821    0.21721  )
       54     O   15.9994   tau(   54) = (    0.55915    0.59498    0.33666  )
       55     O   15.9994   tau(   55) = (    0.68839    0.25643    0.08302  )
       56     O   15.9994   tau(   56) = (    0.69878    0.40675    0.42565  )
       57     O   15.9994   tau(   57) = (    0.68609    0.23064    0.30452  )
       58     O   15.9994   tau(   58) = (    0.68753    0.79602    0.27906  )
       59     O   15.9994   tau(   59) = (    0.68705    0.60739    0.16859  )
       60     O   15.9994   tau(   60) = (    0.56361    0.79152    0.08070  )
       61     O   15.9994   tau(   61) = (    0.56108    0.06171    0.41665  )
       62     O   15.9994   tau(   62) = (    0.56228    0.08780    0.19589  )
       63     O   15.9994   tau(   63) = (    0.81069    0.41113    0.22559  )
       64     O   15.9994   tau(   64) = (    0.81245    0.59824    0.34054  )
       65     O   15.9994   tau(   65) = (    0.93651    0.26281    0.08603  )
       66     O   15.9994   tau(   66) = (    0.93271    0.40961    0.42437  )
       67     O   15.9994   tau(   67) = (    0.93660    0.23110    0.30609  )
       68     O   15.9994   tau(   68) = (    0.93704    0.79565    0.27943  )
       69     O   15.9994   tau(   69) = (    0.93604    0.60800    0.16652  )
       70     O   15.9994   tau(   70) = (    0.81310    0.79390    0.08021  )
       71     O   15.9994   tau(   71) = (    0.81130    0.06109    0.41847  )
       72     O   15.9994   tau(   72) = (    0.81197    0.08990    0.19809  )
       73     O   15.9994   tau(   73) = (    0.55240    0.41519    0.59255  )
       74     O   15.9994   tau(   74) = (    0.32532    0.40821    0.59338  )
       75     O   15.9994   tau(   75) = (    0.43050    0.59358    0.51270  )
       76     Fe  55.8450   tau(   76) = (    0.06031    0.71803    0.21928  )
       77     Fe1 55.8450   tau(   77) = (    0.18659    0.05671    0.31172  )
       78     Fe  55.8450   tau(   78) = (    0.19062    0.48714    0.29034  )
       79     Fe1 55.8450   tau(   79) = (    0.06117    0.26498    0.19396  )
       80     Fe  55.8450   tau(   80) = (    0.31001    0.71610    0.22212  )
       81     Fe1 55.8450   tau(   81) = (    0.43655    0.05642    0.30945  )
       82     Fe  55.8450   tau(   82) = (    0.43731    0.48413    0.26898  )
       83     Fe1 55.8450   tau(   83) = (    0.31057    0.26101    0.18861  )
       84     Fe  55.8450   tau(   84) = (    0.56075    0.71620    0.22097  )
       85     Fe1 55.8450   tau(   85) = (    0.68621    0.05732    0.31085  )
       86     Fe  55.8450   tau(   86) = (    0.68513    0.48635    0.29424  )
       87     Fe1 55.8450   tau(   87) = (    0.56247    0.26197    0.18901  )
       88     Fe  55.8450   tau(   88) = (    0.80988    0.71788    0.21910  )
       89     Fe1 55.8450   tau(   89) = (    0.93625    0.05710    0.31119  )
       90     Fe  55.8450   tau(   90) = (    0.93703    0.48645    0.28737  )
       91     Fe1 55.8450   tau(   91) = (    0.81126    0.26563    0.19370  )
       92     As  74.9216   tau(   92) = (    0.44208    0.45967    0.53319  )

     Computing dynamical matrix for
                    q = (   0.0000000   0.0000000   0.0000000 )
      2 Sym.Ops. (with q -> -q+G )


     G cutoff = 5491.7702  (  22953 G-vectors)     FFT grid: (150,135,192)
     G cutoff = 2745.8851  (   8120 G-vectors)  smooth grid: (108, 96,128)
     number of k points=     2
                       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 Fe read from file:
     ../pseudo/uspp/026-Fe-pbe.van
     MD5 check sum: 4c54934611f1f674cea7aa2b83d17af9
     Pseudo is Ultrasoft + core correction, Zval = 16.0
     Generated by Vanderbilt code, v. 7.3.6
     Using radial grid of  861 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  8 coefficients,  rinner =    1.200   1.200   1.200
                                                       1.200   1.200

     PseudoPot. # 2 for Fe read from file:
     ../pseudo/uspp/026-Fe-pbe.van
     MD5 check sum: 4c54934611f1f674cea7aa2b83d17af9
     Pseudo is Ultrasoft + core correction, Zval = 16.0
     Generated by Vanderbilt code, v. 7.3.6
     Using radial grid of  861 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  8 coefficients,  rinner =    1.200   1.200   1.200
                                                       1.200   1.200

     PseudoPot. # 3 for ox read from file:
     ../pseudo/uspp/008-O-pbe.van
     MD5 check sum: 1f28c3380a51166bda98f070363088fb
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by Vanderbilt code, v. 7.3.6
     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 =    1.000   1.000   1.000


     PseudoPot. # 4 for hy read from file:
     ../pseudo/uspp/001-H-pbe.van
     MD5 check sum: 2a3eff444aab98122719985ccb2feeea
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by Vanderbilt code, v. 7.3.6
     Using radial grid of  615 points,  2 beta functions with:
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with  6 coefficients,  rinner =    0.600

     PseudoPot. # 5 for ar read from file:
     ../pseudo/uspp/033-As-pbe.van
     MD5 check sum: cadbed46f81c25d0eb6db40a23dece49
     Pseudo is Ultrasoft, Zval =  5.0
     Generated by Vanderbilt code, v. 7.3.6
     Using radial grid of  875 points,  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    1.500   1.500   1.500


     Mode symmetry, C_1 (1)     point group:

     k=gamma and q=gamma tricks are used


     Atomic displacements:
     There are 276 irreducible representations

     Representation     1      1 modes - Calculated using asr

     Representation     2      1 modes - Calculated using asr

     Representation     3      1 modes - Calculated using asr

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done

     Representation     7      1 modes -A  To be done

     Representation     8      1 modes -A  To be done

     Representation     9      1 modes -A  To be done

     Representation    10      1 modes -A  To be done

     Representation    11      1 modes -A  To be done

     Representation    12      1 modes -A  To be done

     Representation    13      1 modes -A  To be done

     Representation    14      1 modes -A  To be done

     Representation    15      1 modes -A  To be done

     Representation    16      1 modes -A  To be done

     Representation    17      1 modes -A  To be done

     Representation    18      1 modes -A  To be done

     Representation    19      1 modes -A  To be done

     Representation    20      1 modes -A  To be done

     Representation    21      1 modes -A  To be done

     Representation    22      1 modes -A  To be done

     Representation    23      1 modes -A  To be done

     Representation    24      1 modes -A  To be done

     Representation    25      1 modes -A  To be done

     Representation    26      1 modes -A  To be done

     Representation    27      1 modes -A  To be done

     Representation    28      1 modes -A  To be done

     Representation    29      1 modes -A  To be done

     Representation    30      1 modes -A  To be done

     Representation    31      1 modes -A  To be done

     Representation    32      1 modes -A  To be done

     Representation    33      1 modes -A  To be done

     Representation    34      1 modes -A  To be done

     Representation    35      1 modes -A  To be done

     Representation    36      1 modes -A  To be done

     Representation    37      1 modes -A  To be done

     Representation    38      1 modes -A  To be done

     Representation    39      1 modes -A  To be done

     Representation    40      1 modes -A  To be done

     Representation    41      1 modes -A  To be done

     Representation    42      1 modes -A  To be done

     Representation    43      1 modes -A  To be done

     Representation    44      1 modes -A  To be done

     Representation    45      1 modes -A  To be done

     Representation    46      1 modes -A  To be done

     Representation    47      1 modes -A  To be done

     Representation    48      1 modes -A  To be done

     Representation    49      1 modes -A  To be done

     Representation    50      1 modes -A  To be done

     Representation    51      1 modes -A  To be done

     Representation    52      1 modes -A  To be done

     Representation    53      1 modes -A  To be done

     Representation    54      1 modes -A  To be done

     Representation    55      1 modes -A  To be done

     Representation    56      1 modes -A  To be done

     Representation    57      1 modes -A  To be done

     Representation    58      1 modes -A  To be done

     Representation    59      1 modes -A  To be done

     Representation    60      1 modes -A  To be done

     Representation    61      1 modes -A  To be done

     Representation    62      1 modes -A  To be done

     Representation    63      1 modes -A  To be done

     Representation    64      1 modes -A  To be done

     Representation    65      1 modes -A  To be done

     Representation    66      1 modes -A  To be done

     Representation    67      1 modes -A  To be done

     Representation    68      1 modes -A  To be done

     Representation    69      1 modes -A  To be done

     Representation    70      1 modes -A  To be done

     Representation    71      1 modes -A  To be done

     Representation    72      1 modes -A  To be done

     Representation    73      1 modes -A  To be done

     Representation    74      1 modes -A  To be done

     Representation    75      1 modes -A  To be done

     Representation    76      1 modes -A  To be done

     Representation    77      1 modes -A  To be done

     Representation    78      1 modes -A  To be done

     Representation    79      1 modes -A  To be done

     Representation    80      1 modes -A  To be done

     Representation    81      1 modes -A  To be done

     Representation    82      1 modes -A  To be done

     Representation    83      1 modes -A  To be done

     Representation    84      1 modes -A  To be done

     Representation    85      1 modes -A  To be done

     Representation    86      1 modes -A  To be done

     Representation    87      1 modes -A  To be done

     Representation    88      1 modes -A  To be done

     Representation    89      1 modes -A  To be done

     Representation    90      1 modes -A  To be done

     Representation    91      1 modes -A  To be done

     Representation    92      1 modes -A  To be done

     Representation    93      1 modes -A  To be done

     Representation    94      1 modes -A  To be done

     Representation    95      1 modes -A  To be done

     Representation    96      1 modes -A  To be done

     Representation    97      1 modes -A  To be done

     Representation    98      1 modes -A  To be done

     Representation    99      1 modes -A  To be done

     Representation   100      1 modes -A  To be done

     Representation   101      1 modes -A  To be done

     Representation   102      1 modes -A  To be done

     Representation   103      1 modes -A  To be done

     Representation   104      1 modes -A  To be done

     Representation   105      1 modes -A  To be done

     Representation   106      1 modes -A  To be done

     Representation   107      1 modes -A  To be done

     Representation   108      1 modes -A  To be done

     Representation   109      1 modes -A  To be done

     Representation   110      1 modes -A  To be done

     Representation   111      1 modes -A  To be done

     Representation   112      1 modes -A  To be done

     Representation   113      1 modes -A  To be done

     Representation   114      1 modes -A  To be done

     Representation   115      1 modes -A  To be done

     Representation   116      1 modes -A  To be done

     Representation   117      1 modes -A  To be done

     Representation   118      1 modes -A  To be done

     Representation   119      1 modes -A  To be done

     Representation   120      1 modes -A  To be done

     Representation   121      1 modes -A  To be done

     Representation   122      1 modes -A  To be done

     Representation   123      1 modes -A  To be done

     Representation   124      1 modes -A  To be done

     Representation   125      1 modes -A  To be done

     Representation   126      1 modes -A  To be done

     Representation   127      1 modes -A  To be done

     Representation   128      1 modes -A  To be done

     Representation   129      1 modes -A  To be done

     Representation   130      1 modes -A  To be done

     Representation   131      1 modes -A  To be done

     Representation   132      1 modes -A  To be done

     Representation   133      1 modes -A  To be done

     Representation   134      1 modes -A  To be done

     Representation   135      1 modes -A  To be done

     Representation   136      1 modes -A  To be done

     Representation   137      1 modes -A  To be done

     Representation   138      1 modes -A  To be done

     Representation   139      1 modes -A  To be done

     Representation   140      1 modes -A  To be done

     Representation   141      1 modes -A  To be done

     Representation   142      1 modes -A  To be done

     Representation   143      1 modes -A  To be done

     Representation   144      1 modes -A  To be done

     Representation   145      1 modes -A  To be done

     Representation   146      1 modes -A  To be done

     Representation   147      1 modes -A  To be done

     Representation   148      1 modes -A  To be done

     Representation   149      1 modes -A  To be done

     Representation   150      1 modes -A  To be done

     Representation   151      1 modes -A  To be done

     Representation   152      1 modes -A  To be done

     Representation   153      1 modes -A  To be done

     Representation   154      1 modes -A  To be done

     Representation   155      1 modes -A  To be done

     Representation   156      1 modes -A  To be done

     Representation   157      1 modes -A  To be done

     Representation   158      1 modes -A  To be done

     Representation   159      1 modes -A  To be done

     Representation   160      1 modes -A  To be done

     Representation   161      1 modes -A  To be done

     Representation   162      1 modes -A  To be done

     Representation   163      1 modes -A  To be done

     Representation   164      1 modes -A  To be done

     Representation   165      1 modes -A  To be done

     Representation   166      1 modes -A  To be done

     Representation   167      1 modes -A  To be done

     Representation   168      1 modes -A  To be done

     Representation   169      1 modes -A  To be done

     Representation   170      1 modes -A  To be done

     Representation   171      1 modes -A  To be done

     Representation   172      1 modes -A  To be done

     Representation   173      1 modes -A  To be done

     Representation   174      1 modes -A  To be done

     Representation   175      1 modes -A  To be done

     Representation   176      1 modes -A  To be done

     Representation   177      1 modes -A  To be done

     Representation   178      1 modes -A  To be done

     Representation   179      1 modes -A  To be done

     Representation   180      1 modes -A  To be done

     Representation   181      1 modes -A  To be done

     Representation   182      1 modes -A  To be done

     Representation   183      1 modes -A  To be done

     Representation   184      1 modes -A  To be done

     Representation   185      1 modes -A  To be done

     Representation   186      1 modes -A  To be done

     Representation   187      1 modes -A  To be done

     Representation   188      1 modes -A  To be done

     Representation   189      1 modes -A  To be done

     Representation   190      1 modes -A  To be done

     Representation   191      1 modes -A  To be done

     Representation   192      1 modes -A  To be done

     Representation   193      1 modes -A  To be done

     Representation   194      1 modes -A  To be done

     Representation   195      1 modes -A  To be done

     Representation   196      1 modes -A  To be done

     Representation   197      1 modes -A  To be done

     Representation   198      1 modes -A  To be done

     Representation   199      1 modes -A  To be done

     Representation   200      1 modes -A  To be done

     Representation   201      1 modes -A  To be done

     Representation   202      1 modes -A  To be done

     Representation   203      1 modes -A  To be done

     Representation   204      1 modes -A  To be done

     Representation   205      1 modes -A  To be done

     Representation   206      1 modes -A  To be done

     Representation   207      1 modes -A  To be done

     Representation   208      1 modes -A  To be done

     Representation   209      1 modes -A  To be done

     Representation   210      1 modes -A  To be done

     Representation   211      1 modes -A  To be done

     Representation   212      1 modes -A  To be done

     Representation   213      1 modes -A  To be done

     Representation   214      1 modes -A  To be done

     Representation   215      1 modes -A  To be done

     Representation   216      1 modes -A  To be done

     Representation   217      1 modes -A  To be done

     Representation   218      1 modes -A  To be done

     Representation   219      1 modes -A  To be done

     Representation   220      1 modes -A  To be done

     Representation   221      1 modes -A  To be done

     Representation   222      1 modes -A  To be done

     Representation   223      1 modes -A  To be done

     Representation   224      1 modes -A  To be done

     Representation   225      1 modes -A  To be done

     Representation   226      1 modes -A  To be done

     Representation   227      1 modes -A  To be done

     Representation   228      1 modes -A  To be done

     Representation   229      1 modes -A  To be done

     Representation   230      1 modes -A  To be done

     Representation   231      1 modes -A  To be done

     Representation   232      1 modes -A  To be done

     Representation   233      1 modes -A  To be done

     Representation   234      1 modes -A  To be done

     Representation   235      1 modes -A  To be done

     Representation   236      1 modes -A  To be done

     Representation   237      1 modes -A  To be done

     Representation   238      1 modes -A  To be done

     Representation   239      1 modes -A  To be done

     Representation   240      1 modes -A  To be done

     Representation   241      1 modes -A  To be done

     Representation   242      1 modes -A  To be done

     Representation   243      1 modes -A  To be done

     Representation   244      1 modes -A  To be done

     Representation   245      1 modes -A  To be done

     Representation   246      1 modes -A  To be done

     Representation   247      1 modes -A  To be done

     Representation   248      1 modes -A  To be done

     Representation   249      1 modes -A  To be done

     Representation   250      1 modes -A  To be done

     Representation   251      1 modes -A  To be done

     Representation   252      1 modes -A  To be done

     Representation   253      1 modes -A  To be done

     Representation   254      1 modes -A  To be done

     Representation   255      1 modes -A  To be done

     Representation   256      1 modes -A  To be done

     Representation   257      1 modes -A  To be done

     Representation   258      1 modes -A  To be done

     Representation   259      1 modes -A  To be done

     Representation   260      1 modes -A  To be done

     Representation   261      1 modes -A  To be done

     Representation   262      1 modes -A  To be done

     Representation   263      1 modes -A  To be done

     Representation   264      1 modes -A  To be done

     Representation   265      1 modes -A  To be done

     Representation   266      1 modes -A  To be done

     Representation   267      1 modes -A  To be done

     Representation   268      1 modes -A  To be done

     Representation   269      1 modes -A  To be done

     Representation   270      1 modes -A  To be done

     Representation   271      1 modes -A  To be done

     Representation   272      1 modes -A  To be done

     Representation   273      1 modes -A  To be done

     Representation   274      1 modes -A  To be done

     Representation   275      1 modes -A  To be done

     Representation   276      1 modes -A  To be done



     Alpha used in Ewald sum =   2.8000

     -------------------------------------------------
     Parameters for Dispersion (Grimme-D2) Correction:
     -------------------------------------------------
       atom      VdW radius       C_6

        Fe         2.952        374.666
        Fe1        2.952        374.666
        O          2.536         24.284
        H          1.892          4.857
        As         3.326        567.896

     negative rho (up, down):  6.235E-03 6.252E-03
     PHONON       : 22m30.28s CPU    30m54.17s WALL



     Representation #  4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :  1882.0 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.461E-11

      iter #   2 total cpu time :  1940.5 secs   av.it.:  31.0
      thresh= 5.883E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.801E-10

      iter #   3 total cpu time :  1996.3 secs   av.it.:  29.0
      thresh= 1.342E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.319E-10

      iter #   4 total cpu time :  2049.4 secs   av.it.:  27.5
      thresh= 1.148E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.520E-11

      iter #   5 total cpu time :  2103.1 secs   av.it.:  28.0
      thresh= 5.020E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.078E-12

      iter #   6 total cpu time :  2160.5 secs   av.it.:  30.0
      thresh= 1.442E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.559E-13

     End of self-consistent calculation
     ik   1 ibnd   0 linter: root not converged  1.605E-09
     ik   1 ibnd   0 linter: root not converged  2.201E-09
     ik   1 ibnd   0 linter: root not converged  3.381E-09

     Convergence has been achieved


     Representation #  5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  2631.3 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.368E-10

      iter #   2 total cpu time :  2692.2 secs   av.it.:  32.0
      thresh= 1.170E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.287E-09

      iter #   3 total cpu time :  2743.3 secs   av.it.:  26.5
      thresh= 7.271E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.829E-10

      iter #   4 total cpu time :  2796.1 secs   av.it.:  28.0
      thresh= 2.198E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.361E-11

      iter #   5 total cpu time :  2849.9 secs   av.it.:  28.0
      thresh= 8.580E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.860E-12

      iter #   6 total cpu time :  2906.0 secs   av.it.:  30.0
      thresh= 2.619E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.070E-12

      iter #   7 total cpu time :  2961.8 secs   av.it.:  29.5
      thresh= 2.252E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.369E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  3010.3 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  9.375E-11

      iter #   2 total cpu time :  3070.2 secs   av.it.:  32.0
      thresh= 9.682E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.314E-09

      iter #   3 total cpu time :  3123.1 secs   av.it.:  27.5
      thresh= 3.626E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.624E-10

      iter #   4 total cpu time :  3174.5 secs   av.it.:  27.0
      thresh= 2.574E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.651E-11

      iter #   5 total cpu time :  3229.4 secs   av.it.:  29.0
      thresh= 6.820E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.903E-11

      iter #   6 total cpu time :  3283.9 secs   av.it.:  28.5
      thresh= 4.362E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.038E-12

      iter #   7 total cpu time :  3338.9 secs   av.it.:  29.0
      thresh= 2.653E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.918E-12

      iter #   8 total cpu time :  3395.8 secs   av.it.:  30.0
      thresh= 1.385E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.654E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  3442.3 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.009E-11

      iter #   2 total cpu time :  3500.5 secs   av.it.:  31.0
      thresh= 5.486E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.759E-10

      iter #   3 total cpu time :  3554.4 secs   av.it.:  28.5
      thresh= 1.661E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.486E-10

      iter #   4 total cpu time :  3606.3 secs   av.it.:  27.0
      thresh= 1.219E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.559E-11

      iter #   5 total cpu time :  3660.1 secs   av.it.:  28.5
      thresh= 5.059E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.306E-12

      iter #   6 total cpu time :  3715.3 secs   av.it.:  29.0
      thresh= 1.818E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.162E-12

      iter #   7 total cpu time :  3772.4 secs   av.it.:  29.5
      thresh= 1.078E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.003E-13

     End of self-consistent calculation

     Convergence has been achieved


   …………………………….

     Representation # 97 mode #  97

     Self-consistent Calculation

      iter #   1 total cpu time : 40660.2 secs   av.it.:   8.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.055E-08

      iter #   2 total cpu time : 40721.2 secs   av.it.:  31.5
      thresh= 1.027E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.886E-07

      iter #   3 total cpu time : 40774.5 secs   av.it.:  27.5
      thresh= 4.342E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.941E-08

      iter #   4 total cpu time : 40827.8 secs   av.it.:  27.5
      thresh= 1.393E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.831E-09

      iter #   5 total cpu time : 40884.6 secs   av.it.:  29.5
      thresh= 5.320E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.219E-09

      iter #   6 total cpu time : 40939.1 secs   av.it.:  28.0
      thresh= 4.710E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.328E-10

      iter #   7 total cpu time : 40992.2 secs   av.it.:  27.5
      thresh= 3.054E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.858E-10

      iter #   8 total cpu time : 41047.8 secs   av.it.:  29.5
      thresh= 1.691E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.592E-10

      iter #   9 total cpu time : 41105.1 secs   av.it.:  30.5
      thresh= 1.262E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.451E-10

      iter #  10 total cpu time : 41159.7 secs   av.it.:  28.5
      thresh= 2.335E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.642E-10

      iter #  11 total cpu time : 41213.3 secs   av.it.:  28.0
      thresh= 1.625E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.868E-11

      iter #  12 total cpu time : 41271.0 secs   av.it.:  31.0
      thresh= 4.322E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.376E-10

      iter #  13 total cpu time : 41324.2 secs   av.it.:  28.0
      thresh= 1.173E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.773E-11

      iter #  14 total cpu time : 41377.9 secs   av.it.:  28.0
      thresh= 8.817E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.392E-11

      iter #  15 total cpu time : 41432.1 secs   av.it.:  28.5
      thresh= 6.627E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.674E-12

      iter #  16 total cpu time : 41488.0 secs   av.it.:  29.5
      thresh= 2.162E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.003E-11

      iter #  17 total cpu time : 41545.4 secs   av.it.:  30.5
      thresh= 3.168E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.674E-11

      iter #  18 total cpu time : 41599.2 secs   av.it.:  28.5
      thresh= 6.062E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.479E-12

      iter #  19 total cpu time : 41652.2 secs   av.it.:  28.0
      thresh= 1.865E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.328E-12

      iter #  20 total cpu time : 41707.7 secs   av.it.:  29.5
      thresh= 1.526E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.029E-12

      iter #  21 total cpu time : 41764.8 secs   av.it.:  30.0
      thresh= 1.740E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.790E-12

      iter #  22 total cpu time : 41819.8 secs   av.it.:  29.0
      thresh= 2.406E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.124E-12

      iter #  23 total cpu time : 41872.3 secs   av.it.:  27.5
      thresh= 2.264E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.586E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 98 mode #  98

     Self-consistent Calculation

      iter #   1 total cpu time : 41930.2 secs   av.it.:   9.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.041E-08

      iter #   2 total cpu time : 41990.8 secs   av.it.:  32.5
      thresh= 1.429E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.169E-06

      iter #   3 total cpu time : 42041.2 secs   av.it.:  26.0
      thresh= 1.081E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.999E-08

      iter #   4 total cpu time : 42094.0 secs   av.it.:  28.0
      thresh= 1.732E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.594E-09

      iter #   5 total cpu time : 42148.0 secs   av.it.:  28.0
      thresh= 9.270E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.303E-09

      iter #   6 total cpu time : 42202.7 secs   av.it.:  29.0
      thresh= 4.799E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.494E-10

      iter #   7 total cpu time : 42256.8 secs   av.it.:  28.5
      thresh= 3.081E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.346E-10

      iter #   8 total cpu time : 42311.9 secs   av.it.:  29.0
      thresh= 1.829E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.713E-11

      iter #   9 total cpu time : 42370.3 secs   av.it.:  31.0
      thresh= 9.334E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.800E-10

      iter #  10 total cpu time : 42427.0 secs   av.it.:  29.5
      thresh= 1.673E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.893E-10

      iter #  11 total cpu time : 42479.7 secs   av.it.:  27.5
      thresh= 2.212E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.281E-11

      iter #  12 total cpu time : 42536.1 secs   av.it.:  30.0
      thresh= 4.776E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.318E-11

      iter #  13 total cpu time : 42591.7 secs   av.it.:  29.5
      thresh= 7.292E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.797E-11

      iter #  14 total cpu time : 42648.7 secs   av.it.:  30.0
      thresh= 8.244E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.920E-10

      iter #  15 total cpu time : 42701.9 secs   av.it.:  28.0
      thresh= 1.386E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.350E-11

      iter #  16 total cpu time : 42755.1 secs   av.it.:  28.0
      thresh= 7.315E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.088E-11

      iter #  17 total cpu time : 42814.5 secs   av.it.:  32.0
      thresh= 3.298E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.462E-10

      iter #  18 total cpu time : 42868.4 secs   av.it.:  28.5
      thresh= 1.209E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.701E-11

      iter #  19 total cpu time : 42922.5 secs   av.it.:  28.5
      thresh= 8.186E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.797E-11

      iter #  20 total cpu time : 42976.6 secs   av.it.:  28.5
      thresh= 6.162E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.685E-11

      iter #  21 total cpu time : 43032.4 secs   av.it.:  29.0
      thresh= 4.104E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.788E-11

      iter #  22 total cpu time : 43091.0 secs   av.it.:  31.0
      thresh= 5.280E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.479E-10

      iter #  23 total cpu time : 43143.4 secs   av.it.:  27.5
      thresh= 1.574E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.090E-11

      iter #  24 total cpu time : 43199.7 secs   av.it.:  30.0
      thresh= 3.302E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.010E-11

      iter #  25 total cpu time : 43255.0 secs   av.it.:  29.0
      thresh= 4.483E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.839E-11

      iter #  26 total cpu time : 43311.0 secs   av.it.:  30.0
      thresh= 6.196E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.228E-11

      iter #  27 total cpu time : 43365.2 secs   av.it.:  28.5
      thresh= 9.606E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.726E-11

      iter #  28 total cpu time : 43417.7 secs   av.it.:  27.5
      thresh= 7.567E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.734E-12

      iter #  29 total cpu time : 43477.3 secs   av.it.:  31.5
      thresh= 2.595E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.506E-11

      iter #  30 total cpu time : 43532.2 secs   av.it.:  28.5
      thresh= 8.663E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.210E-11

      iter #  31 total cpu time : 43588.4 secs   av.it.:  29.0
      thresh= 5.666E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.258E-11

      iter #  32 total cpu time : 43642.1 secs   av.it.:  28.0
      thresh= 6.525E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.228E-11

      iter #  33 total cpu time : 43696.3 secs   av.it.:  29.0
      thresh= 3.505E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.264E-11

      iter #  34 total cpu time : 43755.7 secs   av.it.:  31.5
      thresh= 3.555E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.805E-10

      iter #  35 total cpu time : 43807.7 secs   av.it.:  27.0
      thresh= 1.343E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.435E-11

      iter #  36 total cpu time : 43862.9 secs   av.it.:  29.0
      thresh= 3.788E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.305E-11

      iter #  37 total cpu time : 43918.0 secs   av.it.:  29.0
      thresh= 3.612E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.430E-11

      iter #  38 total cpu time : 43974.3 secs   av.it.:  30.0
      thresh= 4.930E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.586E-11

      iter #  39 total cpu time : 44029.0 secs   av.it.:  29.0
      thresh= 7.474E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.758E-11

      iter #  40 total cpu time : 44080.9 secs   av.it.:  27.0
      thresh= 9.878E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.379E-12

      iter #  41 total cpu time : 44139.0 secs   av.it.:  31.0
      thresh= 2.895E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.437E-11

      iter #  42 total cpu time : 44193.9 secs   av.it.:  29.0
      thresh= 7.373E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.270E-11

      iter #  43 total cpu time : 44249.2 secs   av.it.:  29.0
      thresh= 6.535E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.972E-11

      iter #  44 total cpu time : 44302.2 secs   av.it.:  28.0
      thresh= 9.472E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.099E-11

      iter #  45 total cpu time : 44355.7 secs   av.it.:  28.0
      thresh= 4.582E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.088E-11

      iter #  46 total cpu time : 44414.9 secs   av.it.:  32.0
      thresh= 3.298E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.987E-10

      iter #  47 total cpu time : 44467.9 secs   av.it.:  27.5
      thresh= 1.410E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.191E-11

      iter #  48 total cpu time : 44522.1 secs   av.it.:  28.5
      thresh= 5.649E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.969E-11

      iter #  49 total cpu time : 44576.9 secs   av.it.:  29.0
      thresh= 4.438E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.383E-11

      iter #  50 total cpu time : 44632.7 secs   av.it.:  29.5
      thresh= 4.881E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.721E-11

      iter #  51 total cpu time : 44689.1 secs   av.it.:  30.0
      thresh= 6.871E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.358E-10

      iter #  52 total cpu time : 44740.8 secs   av.it.:  27.0
      thresh= 1.535E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.486E-11

      iter #  53 total cpu time : 44797.5 secs   av.it.:  30.0
      thresh= 3.855E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.260E-11

      iter #  54 total cpu time : 44853.1 secs   av.it.:  29.0
      thresh= 7.252E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.206E-11

      iter #  55 total cpu time : 44909.0 secs   av.it.:  29.5
      thresh= 7.878E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.575E-10

      iter #  56 total cpu time : 44962.8 secs   av.it.:  28.0
      thresh= 1.255E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.453E-11

      iter #  57 total cpu time : 45015.9 secs   av.it.:  28.0
      thresh= 8.033E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.711E-11

      iter #  58 total cpu time : 45074.8 secs   av.it.:  31.5
      thresh= 4.136E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.668E-10

      iter #  59 total cpu time : 45127.8 secs   av.it.:  28.0
      thresh= 1.633E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.024E-10

      iter #  60 total cpu time : 45181.7 secs   av.it.:  28.5
      thresh= 1.012E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.160E-11

      iter #  61 total cpu time : 45236.3 secs   av.it.:  28.5
      thresh= 7.848E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.115E-11

      iter #  62 total cpu time : 45291.4 secs   av.it.:  29.0
      thresh= 6.415E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.392E-11

      iter #  63 total cpu time : 45348.9 secs   av.it.:  30.5
      thresh= 7.343E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.092E-10

      iter #  64 total cpu time : 45399.4 secs   av.it.:  26.5
      thresh= 2.663E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.556E-11

      iter #  65 total cpu time : 45454.6 secs   av.it.:  29.0
      thresh= 6.750E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.114E-11

      iter #  66 total cpu time : 45509.3 secs   av.it.:  29.0
      thresh= 9.008E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.030E-10

      iter #  67 total cpu time : 45566.1 secs   av.it.:  30.0
      thresh= 1.015E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.603E-10

      iter #  68 total cpu time : 45621.0 secs   av.it.:  29.0
      thresh= 1.613E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.036E-10

      iter #  69 total cpu time : 45673.5 secs   av.it.:  27.5
      thresh= 1.742E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.896E-11

      iter #  70 total cpu time : 45731.5 secs   av.it.:  30.5
      thresh= 6.997E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.664E-10

      iter #  71 total cpu time : 45785.6 secs   av.it.:  28.5
      thresh= 2.160E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.603E-10

      iter #  72 total cpu time : 45840.0 secs   av.it.:  28.5
      thresh= 1.898E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.079E-10

      iter #  73 total cpu time : 45894.3 secs   av.it.:  28.5
      thresh= 1.755E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.382E-10

      iter #  74 total cpu time : 45948.7 secs   av.it.:  28.5
      thresh= 1.176E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.449E-11

      iter #  75 total cpu time : 46007.5 secs   av.it.:  31.5
      thresh= 9.720E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.962E-09

      iter #  76 total cpu time : 46058.4 secs   av.it.:  26.5
      thresh= 4.430E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.470E-10

      iter #  77 total cpu time : 46112.5 secs   av.it.:  28.5
      thresh= 1.572E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.331E-10

      iter #  78 total cpu time : 46166.9 secs   av.it.:  28.5
      thresh= 1.527E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.177E-10

      iter #  79 total cpu time : 46223.8 secs   av.it.:  30.0
      thresh= 1.475E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.977E-10

      iter #  80 total cpu time : 46280.5 secs   av.it.:  29.5
      thresh= 2.231E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.803E-09

      iter #  81 total cpu time : 46333.5 secs   av.it.:  27.0
      thresh= 4.247E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.981E-10

      iter #  82 total cpu time : 46389.3 secs   av.it.:  29.5
      thresh= 1.408E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.793E-10

      iter #  83 total cpu time : 46443.8 secs   av.it.:  28.5
      thresh= 2.965E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.028E-09

      iter #  84 total cpu time : 46498.9 secs   av.it.:  29.0
      thresh= 3.206E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.611E-09

      iter #  85 total cpu time : 46553.0 secs   av.it.:  28.5
      thresh= 4.013E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.266E-10

      iter #  86 total cpu time : 46606.7 secs   av.it.:  28.0
      thresh= 2.875E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.853E-10

      iter #  87 total cpu time : 46666.0 secs   av.it.:  31.5
      thresh= 1.689E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.909E-09

      iter #  88 total cpu time : 46718.3 secs   av.it.:  27.0
      thresh= 7.007E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.824E-09

      iter #  89 total cpu time : 46771.9 secs   av.it.:  28.0
      thresh= 4.271E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.307E-09

      iter #  90 total cpu time : 46826.3 secs   av.it.:  28.0
      thresh= 3.616E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.317E-10

      iter #  91 total cpu time : 46882.0 secs   av.it.:  29.5
      thresh= 2.705E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.144E-09

      iter #  92 total cpu time : 46939.1 secs   av.it.:  30.5
      thresh= 3.382E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.184E-08

      iter #  93 total cpu time : 46991.4 secs   av.it.:  27.0
      thresh= 1.088E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.215E-09

      iter #  94 total cpu time : 47045.7 secs   av.it.:  28.5
      thresh= 3.485E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.257E-09

      iter #  95 total cpu time : 47100.0 secs   av.it.:  28.5
      thresh= 4.751E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.630E-09

      iter #  96 total cpu time : 47155.4 secs   av.it.:  29.0
      thresh= 5.129E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.892E-09

      iter #  97 total cpu time : 47210.1 secs   av.it.:  29.0
      thresh= 8.302E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.651E-09

      iter #  98 total cpu time : 47263.7 secs   av.it.:  28.0
      thresh= 8.155E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.440E-09

      iter #  99 total cpu time : 47321.2 secs   av.it.:  31.0
      thresh= 3.795E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.231E-08

      iter # 100 total cpu time : 47374.3 secs   av.it.:  28.0
      thresh= 1.110E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.214E-08

     End of self-consistent calculation

     No convergence has been achieved

     PHONON       :    11h28m CPU       28h13m WALL

       9h
     INITIALIZATION:
     phq_setup    :      1.16s CPU      1.19s WALL (       1 calls)
     phq_init     :   1332.31s CPU   1369.54s WALL (       1 calls)
     phq_init     :   1332.31s CPU   1369.54s WALL (       1 calls)
     set_drhoc    :      1.36s CPU      1.37s WALL (       3 calls)
     init_vloc    :      0.26s CPU      0.27s WALL (       1 calls)
     init_us_1    :      0.44s CPU      0.47s WALL (       1 calls)
     newd         :      0.36s CPU      0.41s WALL (       1 calls)
     dvanqq       :    392.84s CPU    392.86s WALL (       1 calls)
     drho         :    855.49s CPU    890.60s WALL (       1 calls)
     cmpt_qdipol  :      0.00s CPU      0.00s WALL (       1 calls)
     DYNAMICAL MATRIX:
     dynmat0      :     82.22s CPU     84.30s WALL (       1 calls)
     phqscf       :  39975.42s CPU  45521.38s WALL (       1 calls)
     phqscf       :  39975.42s CPU  45521.38s WALL (       2 calls)
     solve_linter :  38588.05s CPU  43874.79s WALL (      95 calls)
     drhodv       :    122.96s CPU    135.91s WALL (      94 calls)
     add_zstar_ue :    383.02s CPU    441.34s WALL (      94 calls)
     add_zstar_us :    873.77s CPU    922.42s WALL (      94 calls)
     dynmat0      :     82.22s CPU     84.30s WALL (       1 calls)
     dynmat_us    :     19.20s CPU     19.31s WALL (       1 calls)
     d2ionq       :     28.19s CPU     28.18s WALL (       1 calls)
     dynmatcc     :     17.76s CPU     17.78s WALL (       1 calls)
     dynmat_us    :     19.20s CPU     19.31s WALL (       1 calls)
     addusdynmat  :      0.04s CPU      0.05s WALL (       1 calls)
     phqscf       :  39975.42s CPU  45521.38s WALL (       3 calls)
     solve_linter :  38588.05s CPU  43874.79s WALL (      95 calls)
     solve_linter :  38588.05s CPU  43874.79s WALL (      95 calls)
     dvqpsi_us    :   1689.39s CPU   1705.79s WALL (     190 calls)
     ortho        :    462.35s CPU    470.32s WALL (    1674 calls)
     cgsolve      :  32892.09s CPU  36462.68s WALL (    1674 calls)
     incdrhoscf   :    622.71s CPU    747.80s WALL (    1668 calls)
     addusddens   :   1248.21s CPU   1274.30s WALL (    1110 calls)
     vpsifft      :    474.28s CPU    598.47s WALL (    1478 calls)
     dv_of_drho   :    119.55s CPU    140.11s WALL (     834 calls)
     mix_pot      :     73.30s CPU    137.81s WALL (     834 calls)
     newdq        :    863.11s CPU    868.56s WALL (     834 calls)
     adddvscf     :    357.15s CPU    359.95s WALL (    1478 calls)
     drhodvus     :     15.40s CPU    346.69s WALL (      94 calls)
     dvqpsi_us    :   1689.39s CPU   1705.79s WALL (     190 calls)
     dvqpsi_us_on :   1630.26s CPU   1630.98s WALL (     190 calls)
     cgsolve      :  32892.09s CPU  36462.68s WALL (    1674 calls)
     ch_psi       :  31788.25s CPU  35341.53s WALL (  138407 calls)
     ch_psi       :  31788.25s CPU  35341.53s WALL (  138407 calls)
     h_psi        :  19434.97s CPU  22598.27s WALL (  138407 calls)
     last         :   9569.44s CPU   9750.41s WALL (  138407 calls)
     h_psi        :  19434.97s CPU  22598.27s WALL (  138407 calls)
     add_vuspsi   :   2674.50s CPU   2755.29s WALL (  138407 calls)
     incdrhoscf   :    622.71s CPU    747.80s WALL (    1668 calls)
     addusdbec    :    160.76s CPU    165.07s WALL (    2220 calls)
     drhodvus     :     15.40s CPU    346.69s WALL (      94 calls)
      General routines
     calbec       :   7922.44s CPU   7934.83s WALL (  286004 calls)
     fft          :    278.84s CPU    322.33s WALL (   53715 calls)
     ffts         :     53.42s CPU     60.43s WALL (   30300 calls)
     fftw         :  13492.39s CPU  16844.63s WALL (26545274 calls)
     davcio       :      2.01s CPU    466.62s WALL (   43348 calls)
     write_rec    :     10.95s CPU   1009.65s WALL (     928 calls)

     PHONON       :    11h28m CPU       28h13m WALL

       9h
   This run was terminated on:   7:12:33  15Jan2020
祝
好运!
Best regards,

王少锋,Shaofeng Wang, Ph.D
中国科学院沈阳应用生态研究所,Institute of Applied Ecology, CAS
Email: wangshaofeng at iae.ac.cn<mailto:wangshaofeng at iae.ac.cn>; sf.wang at hotmail.com<mailto:sf.wang at hotmail.com>
Address: Wenhua Road 72, Shenyang

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200117/86e86532/attachment.html>


More information about the users mailing list