[QE-users] optimization calculation does not converge within time limit

Coralie Khabbaz khabbaz.coralie at gmail.com
Sun Jun 28 17:14:38 CEST 2020


Hello,

Taking into consideration what you and Ari said, I changed my input file to
this (decreased the number of atoms and decreased the K points). Do you
think it will converge?

&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    max_seconds   =  4.32000e+05
    nstep         = 200
    pseudo_dir    = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
/

&SYSTEM
    a                         =  8.32716e+00
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    b                         =  8.98689e+00
    c                         =  2.52767e+01
    cosab                     =  6.12323e-17
    cosac                     =  6.12323e-17
    cosbc                     = -1.85547e-01
    degauss                   =  2.00000e-02
    ecutrho                   =  4.75221e+02
    ecutwfc                   =  5.03902e+01
    ibrav                     = 14
    nat                       = 48
    nbnd                      = 490
    nspin                     = 2
    ntyp                      = 2
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    starting_magnetization(2) =  6.00000e-01
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diagonalization  = "david"
    electron_maxstep = 528
    mixing_beta      =  1.58065e-01
    mixing_mode      = "local-TF"
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
/

K_POINTS {automatic}
 2  2  1  0 0 0

ATOMIC_SPECIES
N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
W     183.84000  W.pbe-spn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
N       3.207882   2.672960  14.837784
N       7.371462   2.672960  14.837784
N       3.207882  -1.820484  14.837784
N       7.371462  -1.820484  14.837784
W       3.207882   4.882815  14.748648
W       7.371462   4.882815  14.748648
W       3.207882   0.389371  14.748648
W       7.371462   0.389371  14.748648
N       1.126093   5.365612  14.468179
N       5.289672   5.365612  14.468179
N       1.126093   0.872168  14.468179
N       5.289672   0.872168  14.468179
W       1.126093   3.038143  14.415413
W       5.289672   3.038143  14.415413
W       1.126093  -1.455301  14.415413
W       5.289672  -1.455301  14.415413
N       3.207882   5.336567  12.630078
N       7.371462   5.336567  12.630078
N       3.207882   0.843123  12.630078
N       7.371462   0.843123  12.630078
W       3.207882   3.052977  12.540942
W       7.371462   3.052977  12.540942
W       3.207882  -1.440467  12.540942
W       7.371462  -1.440467  12.540942
N       1.126093   3.535775  12.260473
N       5.289672   3.535775  12.260473
N       1.126093  -0.957669  12.260473
N       5.289672  -0.957669  12.260473
W       1.126093   5.701750  12.207706
W       5.289672   5.701750  12.207706
W       1.126093   1.208305  12.207706
W       5.289672   1.208305  12.207706
N       3.207882   3.506729  10.422372  0 0 0
N       7.371462   3.506729  10.422372  0 0 0
N       3.207882  -0.986715  10.422372  0 0 0
N       7.371462  -0.986715  10.422372  0 0 0
W       3.207882   5.716584  10.333236  0 0 0
W       7.371462   5.716584  10.333236  0 0 0
W       3.207882   1.223140  10.333236  0 0 0
W       7.371462   1.223140  10.333236  0 0 0
N       1.126093   6.199382  10.052766  0 0 0
N       5.289672   6.199382  10.052766  0 0 0
N       1.126093   1.705938  10.052766  0 0 0
N       5.289672   1.705938  10.052766  0 0 0
W       1.126093   3.871912  10.000000  0 0 0
W       5.289672   3.871912  10.000000  0 0 0
W       1.126093  -0.621532  10.000000  0 0 0
W       5.289672  -0.621532  10.000000  0 0 0




On Sat, 27 Jun 2020 at 09:58, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> > After 48 hours of computation, it didn't converge. However, I noticed
> > that the energy values are close together and maybe the calculation
> > needed more time. I am thinking of submitting the calculation again but
> > with a time limit of 5 days. Do you think this could work?
>
> No.
>
> Your computer only managed to do 13 SCF steps, it would take maybe
> 30-steps to reach SCF convergence and compute the total energy and force
> for the first step of vc-relax optimisation. It will take maybe 50 steps
> to find the optimal positions of all the atoms.
>
> You should also read carefully the email from Ari, it would take less
> than 5 days and save you a lot of (computing) time.
>
> cheers
>
>
> >
> > This is the output file I get:
> >
> > Message from routine get_command_line:
> >       unexpected argument # 2     :-i
> >
> >       Program PWSCF v.6.1 (svn rev. 13369) starts on 25Jun2020 at
>  1:52:57
> >
> >       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/quote
> >
> >       Parallel version (MPI), running on   192 processors
> >       R & G space division:  proc/nbgrp/npool/nimage =     192
> >       Waiting for input...
> >       Reading input from standard input
> > Warning: card &CELL ignored
> > Warning: card / ignored
> >
> >       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
> >                 file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S
> > renormalized
> >                 file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  6S
> > 5P 5D renormalized
> >
> >       Subspace diagonalization in iterative solution of the eigenvalue
> > problem:
> >       one sub-group per band group will be used
> >       scalapack distributed-memory algorithm (size of sub-group:  9*  9
> > procs)
> >
> >       Found symmetry operation: I + (  0.3333  0.0000  0.0000)
> >       This is a supercell, fractional translations are disabled
> >       Parallelization info
> >       --------------------
> >       sticks:   dense  smooth     PW     G-vecs:    dense   smooth
>  PW
> >       Min         118      50     13                25709     7098
> 961
> >       Max         119      51     14                25727     7111
> 972
> >       Sum       22735    9653   2565              4937277  1363897
>  185539
> >
> >
> >       bravais-lattice index     =           14
> >       lattice parameter (alat)  =      23.6040  a.u.
> >       unit-cell volume          =   28222.5153 (a.u.)^3
> >       number of atoms/cell      =          108
> >       number of atomic types    =            2
> >       number of electrons       =      1026.00
> >       number of Kohn-Sham states=         1126
> >       kinetic-energy cutoff     =      50.3902  Ry
> >       charge density cutoff     =     475.2210  Ry
> >       convergence threshold     =      1.0E-06
> >       mixing beta               =       0.1581
> >       number of iterations used =            8  local-TF  mixing
> >       Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
> >       nstep                     =          100
> >
> >
> >       celldm(1)=  23.604002  celldm(2)=   1.079227  celldm(3)=   2.023642
> >       celldm(4)=  -0.185547  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   1.079227   0.000000 )
> >                 a(3) = (   0.000000  -0.375481   1.988502 )
> >
> >       reciprocal axes: (cart. coord. in units 2 pi/alat)
> >                 b(1) = (  1.000000 -0.000000 -0.000000 )
> >                 b(2) = (  0.000000  0.926589  0.174964 )
> >                 b(3) = (  0.000000  0.000000  0.502891 )
> >
> >
> >       PseudoPot. # 1 for  N read from file:
> >
> >
>  /home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF
> >       MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd
> >       Pseudo is Projector augmented-wave + core cor, Zval =  5.0
> >       Generated using "atomic" code by A. Dal Corso  v.5.1.2
> >       Shape of augmentation charge: PSQ
> >       Using radial grid of 1085 points,  4 beta functions with:
> >                  l(1) =   0
> >                  l(2) =   0
> >                  l(3) =   1
> >                  l(4) =   1
> >       Q(r) pseudized with 0 coefficients
> >
> >
> >       PseudoPot. # 2 for  W read from file:
> >
> >
>  /home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF
> >       MD5 check sum: f3acacb803c85a3663896168a67a7ce2
> >       Pseudo is Projector augmented-wave + core cor, Zval = 14.0
> >       Generated using "atomic" code by A. Dal Corso  v.5.1.2
> >       Shape of augmentation charge: PSQ
> >       Using radial grid of 1273 points,  6 beta functions with:
> >                  l(1) =   0
> >                  l(2) =   0
> >                  l(3) =   1
> >                  l(4) =   1
> >                  l(5) =   2
> >                  l(6) =   2
> >       Q(r) pseudized with 0 coefficients
> >
> >
> >       atomic species   valence    mass     pseudopotential
> >          N              5.00    14.00674      N( 1.00)
> >          W             14.00   183.84000      W( 1.00)
> >
> >       Starting magnetic structure
> >       atomic species   magnetization
> >          N            0.200
> >          W            0.600
> >
> >       No symmetry found
> >
> >
> >
> >     Cartesian axes
> >
> >       site n.     atom                  positions (alat units)
> >           1           N   tau(   1) = (   0.2449591   0.0334843
> > 1.1879065  )
> >           2           N   tau(   2) = (   0.5782935   0.0334843
> > 1.1879065  )
> >           3           N   tau(   3) = (   0.9116279   0.0334843
> > 1.1879065  )
> >           4           N   tau(   4) = (   0.2449591   0.3932274
> > 1.1879065  )
> >           5           N   tau(   5) = (   0.5782935   0.3932274
> > 1.1879065  )
> >           6           N   tau(   6) = (   0.9116279   0.3932274
> > 1.1879065  )
> >           7           N   tau(   7) = (   0.2449591   0.7529707
> > 1.1879065  )
> >           8           N   tau(   8) = (   0.5782935   0.7529707
> > 1.1879065  )
> >           9           N   tau(   9) = (   0.9116279   0.7529707
> > 1.1879065  )
> >          10           W   tau(  10) = (   0.2449591   0.2104043
> > 1.1807703  )
> >          11           W   tau(  11) = (   0.5782935   0.2104043
> > 1.1807703  )
> >          12           W   tau(  12) = (   0.9116279   0.2104043
> > 1.1807703  )
> >          13           W   tau(  13) = (   0.2449591   0.5701475
> > 1.1807703  )
> >          14           W   tau(  14) = (   0.5782935   0.5701475
> > 1.1807703  )
> >          15           W   tau(  15) = (   0.9116279   0.5701475
> > 1.1807703  )
> >          16           W   tau(  16) = (   0.2449591  -0.1493389
> > 1.1807703  )
> >          17           W   tau(  17) = (   0.5782935  -0.1493389
> > 1.1807703  )
> >          18           W   tau(  18) = (   0.9116279  -0.1493389
> > 1.1807703  )
> >          19           N   tau(  19) = (   0.0782919   0.2490569
> > 1.1583161  )
> >          20           N   tau(  20) = (   0.4116263   0.2490569
> > 1.1583161  )
> >          21           N   tau(  21) = (   0.7449607   0.2490569
> > 1.1583161  )
> >          22           N   tau(  22) = (   0.0782919   0.6088001
> > 1.1583161  )
> >          23           N   tau(  23) = (   0.4116263   0.6088001
> > 1.1583161  )
> >          24           N   tau(  24) = (   0.7449607   0.6088001
> > 1.1583161  )
> >          25           N   tau(  25) = (   0.0782919  -0.1106863
> > 1.1583161  )
> >          26           N   tau(  26) = (   0.4116263  -0.1106863
> > 1.1583161  )
> >          27           N   tau(  27) = (   0.7449607  -0.1106863
> > 1.1583161  )
> >          28           W   tau(  28) = (   0.0782919   0.0627207
> > 1.1540917  )
> >          29           W   tau(  29) = (   0.4116263   0.0627207
> > 1.1540917  )
> >          30           W   tau(  30) = (   0.7449607   0.0627207
> > 1.1540917  )
> >          31           W   tau(  31) = (   0.0782919   0.4224638
> > 1.1540917  )
> >          32           W   tau(  32) = (   0.4116263   0.4224638
> > 1.1540917  )
> >          33           W   tau(  33) = (   0.7449607   0.4224638
> > 1.1540917  )
> >          34           W   tau(  34) = (   0.0782919   0.7822071
> > 1.1540917  )
> >          35           W   tau(  35) = (   0.4116263   0.7822071
> > 1.1540917  )
> >          36           W   tau(  36) = (   0.7449607   0.7822071
> > 1.1540917  )
> >          37           N   tau(  37) = (   0.2449591   0.2467315
> > 1.0111585  )
> >          38           N   tau(  38) = (   0.5782935   0.2467315
> > 1.0111585  )
> >          39           N   tau(  39) = (   0.9116279   0.2467315
> > 1.0111585  )
> >          40           N   tau(  40) = (   0.2449591   0.6064747
> > 1.0111585  )
> >          41           N   tau(  41) = (   0.5782935   0.6064747
> > 1.0111585  )
> >          42           N   tau(  42) = (   0.9116279   0.6064747
> > 1.0111585  )
> >          43           N   tau(  43) = (   0.2449591  -0.1130117
> > 1.0111585  )
> >          44           N   tau(  44) = (   0.5782935  -0.1130117
> > 1.0111585  )
> >          45           N   tau(  45) = (   0.9116279  -0.1130117
> > 1.0111585  )
> >          46           W   tau(  46) = (   0.2449591   0.0639083
> > 1.0040224  )
> >          47           W   tau(  47) = (   0.5782935   0.0639083
> > 1.0040224  )
> >          48           W   tau(  48) = (   0.9116279   0.0639083
> > 1.0040224  )
> >          49           W   tau(  49) = (   0.2449591   0.4236515
> > 1.0040224  )
> >          50           W   tau(  50) = (   0.5782935   0.4236515
> > 1.0040224  )
> >          51           W   tau(  51) = (   0.9116279   0.4236515
> > 1.0040224  )
> >          52           W   tau(  52) = (   0.2449591   0.7833947
> > 1.0040224  )
> >          53           W   tau(  53) = (   0.5782935   0.7833947
> > 1.0040224  )
> >          54           W   tau(  54) = (   0.9116279   0.7833947
> > 1.0040224  )
> >          55           N   tau(  55) = (   0.0782919   0.1025609
> > 0.9815681  )
> >          56           N   tau(  56) = (   0.4116263   0.1025609
> > 0.9815681  )
> >          57           N   tau(  57) = (   0.7449607   0.1025609
> > 0.9815681  )
> >          58           N   tau(  58) = (   0.0782919   0.4623041
> > 0.9815681  )
> >          59           N   tau(  59) = (   0.4116263   0.4623041
> > 0.9815681  )
> >          60           N   tau(  60) = (   0.7449607   0.4623041
> > 0.9815681  )
> >          61           N   tau(  61) = (   0.0782919   0.8220473
> > 0.9815681  )
> >          62           N   tau(  62) = (   0.4116263   0.8220473
> > 0.9815681  )
> >          63           N   tau(  63) = (   0.7449607   0.8220473
> > 0.9815681  )
> >          64           W   tau(  64) = (   0.0782919   0.2759679
> > 0.9773436  )
> >          65           W   tau(  65) = (   0.4116263   0.2759679
> > 0.9773436  )
> >          66           W   tau(  66) = (   0.7449607   0.2759679
> > 0.9773436  )
> >          67           W   tau(  67) = (   0.0782919   0.6357110
> > 0.9773436  )
> >          68           W   tau(  68) = (   0.4116263   0.6357110
> > 0.9773436  )
> >          69           W   tau(  69) = (   0.7449607   0.6357110
> > 0.9773436  )
> >          70           W   tau(  70) = (   0.0782919  -0.0837753
> > 0.9773436  )
> >          71           W   tau(  71) = (   0.4116263  -0.0837753
> > 0.9773436  )
> >          72           W   tau(  72) = (   0.7449607  -0.0837753
> > 0.9773436  )
> >          73           N   tau(  73) = (   0.2449591   0.1002355
> > 0.8344106  )
> >          74           N   tau(  74) = (   0.5782935   0.1002355
> > 0.8344106  )
> >          75           N   tau(  75) = (   0.9116279   0.1002355
> > 0.8344106  )
> >          76           N   tau(  76) = (   0.2449591   0.4599787
> > 0.8344106  )
> >          77           N   tau(  77) = (   0.5782935   0.4599787
> > 0.8344106  )
> >          78           N   tau(  78) = (   0.9116279   0.4599787
> > 0.8344106  )
> >          79           N   tau(  79) = (   0.2449591   0.8197219
> > 0.8344106  )
> >          80           N   tau(  80) = (   0.5782935   0.8197219
> > 0.8344106  )
> >          81           N   tau(  81) = (   0.9116279   0.8197219
> > 0.8344106  )
> >          82           W   tau(  82) = (   0.2449591   0.2771556
> > 0.8272744  )
> >          83           W   tau(  83) = (   0.5782935   0.2771556
> > 0.8272744  )
> >          84           W   tau(  84) = (   0.9116279   0.2771556
> > 0.8272744  )
> >          85           W   tau(  85) = (   0.2449591   0.6368987
> > 0.8272744  )
> >          86           W   tau(  86) = (   0.5782935   0.6368987
> > 0.8272744  )
> >          87           W   tau(  87) = (   0.9116279   0.6368987
> > 0.8272744  )
> >          88           W   tau(  88) = (   0.2449591  -0.0825876
> > 0.8272744  )
> >          89           W   tau(  89) = (   0.5782935  -0.0825876
> > 0.8272744  )
> >          90           W   tau(  90) = (   0.9116279  -0.0825876
> > 0.8272744  )
> >          91           N   tau(  91) = (   0.0782919   0.3158081
> > 0.8048201  )
> >          92           N   tau(  92) = (   0.4116263   0.3158081
> > 0.8048201  )
> >          93           N   tau(  93) = (   0.7449607   0.3158081
> > 0.8048201  )
> >          94           N   tau(  94) = (   0.0782919   0.6755513
> > 0.8048201  )
> >          95           N   tau(  95) = (   0.4116263   0.6755513
> > 0.8048201  )
> >          96           N   tau(  96) = (   0.7449607   0.6755513
> > 0.8048201  )
> >          97           N   tau(  97) = (   0.0782919  -0.0439351
> > 0.8048201  )
> >          98           N   tau(  98) = (   0.4116263  -0.0439351
> > 0.8048201  )
> >          99           N   tau(  99) = (   0.7449607  -0.0439351
> > 0.8048201  )
> >         100           W   tau( 100) = (   0.0782919   0.1294719
> > 0.8005956  )
> >         101           W   tau( 101) = (   0.4116263   0.1294719
> > 0.8005956  )
> >         102           W   tau( 102) = (   0.7449607   0.1294719
> > 0.8005956  )
> >         103           W   tau( 103) = (   0.0782919   0.4892151
> > 0.8005956  )
> >         104           W   tau( 104) = (   0.4116263   0.4892151
> > 0.8005956  )
> >         105           W   tau( 105) = (   0.7449607   0.4892151
> > 0.8005956  )
> >         106           W   tau( 106) = (   0.0782919   0.8489583
> > 0.8005956  )
> >         107           W   tau( 107) = (   0.4116263   0.8489583
> > 0.8005956  )
> >         108           W   tau( 108) = (   0.7449607   0.8489583
> > 0.8005956  )
> >
> >       number of k points=    20  gaussian smearing, width (Ry)=  0.0200
> >                         cart. coord. in units 2pi/alat
> >          k(    1) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0312500
> >          k(    2) = (   0.0000000   0.0000000  -0.2514456), wk =
> 0.0312500
> >          k(    3) = (   0.0000000   0.2316473   0.0437410), wk =
> 0.0625000
> >          k(    4) = (   0.0000000   0.2316473  -0.2077046), wk =
> 0.0625000
> >          k(    5) = (   0.0000000  -0.4632946  -0.0874820), wk =
> 0.0312500
> >          k(    6) = (   0.0000000  -0.4632946  -0.3389276), wk =
> 0.0312500
> >          k(    7) = (   0.2500000  -0.0000000  -0.0000000), wk =
> 0.0625000
> >          k(    8) = (   0.2500000  -0.0000000  -0.2514456), wk =
> 0.0625000
> >          k(    9) = (   0.2500000   0.2316473   0.0437410), wk =
> 0.0625000
> >          k(   10) = (   0.2500000   0.2316473  -0.2077046), wk =
> 0.0625000
> >          k(   11) = (   0.2500000  -0.4632946  -0.0874820), wk =
> 0.0625000
> >          k(   12) = (   0.2500000  -0.4632946  -0.3389276), wk =
> 0.0625000
> >          k(   13) = (  -0.5000000   0.0000000   0.0000000), wk =
> 0.0312500
> >          k(   14) = (  -0.5000000   0.0000000  -0.2514456), wk =
> 0.0312500
> >          k(   15) = (  -0.5000000   0.2316473   0.0437410), wk =
> 0.0625000
> >          k(   16) = (  -0.5000000   0.2316473  -0.2077046), wk =
> 0.0625000
> >          k(   17) = (  -0.5000000  -0.4632946  -0.0874820), wk =
> 0.0312500
> >          k(   18) = (  -0.5000000  -0.4632946  -0.3389276), wk =
> 0.0312500
> >          k(   19) = (   0.2500000  -0.2316473  -0.0437410), wk =
> 0.0625000
> >          k(   20) = (   0.2500000  -0.2316473   0.2077046), wk =
> 0.0625000
> >
> >       Dense  grid:  4937277 G-vectors     FFT dimensions: ( 180, 180,
> 360)
> >
> >       Smooth grid:  1363897 G-vectors     FFT dimensions: ( 108, 120,
> 216)
> >
> >       Estimated max dynamical RAM per process >     822.84MB
> >
> >       Estimated total allocated dynamical RAM >  157984.52MB
> >       Generating pointlists ...
> >       new r_m :   0.0712 (alat units)  1.6801 (a.u.) for type    1
> >       new r_m :   0.0712 (alat units)  1.6801 (a.u.) for type    2
> >
> >       Initial potential from superposition of free atoms
> >       Check: negative starting charge=(component1):   -0.003796
> >       Check: negative starting charge=(component2):   -0.001451
> >
> >       starting charge 1025.96953, renormalised to 1026.00000
> >
> >       negative rho (up, down):  3.796E-03 1.451E-03
> >       Starting wfc are  918 randomized atomic wfcs +  208 random wfc
> >       Checking if some PAW data can be deallocated...
> >
> >       total cpu time spent up to now is     4751.9 secs
> >
> >       per-process dynamical memory:   803.0 Mb
> >
> >       Self-consistent Calculation
> >
> >       iteration #  1     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  1.00E-02,  avg # of iterations =  6.0
> >
> >       negative rho (up, down):  6.953E-04 7.868E-04
> >
> >       total cpu time spent up to now is    23351.7 secs
> >
> >       total energy              =  -42555.16796751 Ry
> >       Harris-Foulkes estimate   =  -42550.36117789 Ry
> >       estimated scf accuracy    <      57.32919034 Ry
> >
> >       total magnetization       =   109.88 Bohr mag/cell
> >       absolute magnetization    =   116.01 Bohr mag/cell
> >
> >       iteration #  2     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  5.59E-03,  avg # of iterations =  1.0
> >
> >       negative rho (up, down):  4.440E-01 5.544E-01
> >
> >       total cpu time spent up to now is    34723.5 secs
> >
> >       total energy              =  -42566.51797114 Ry
> >       Harris-Foulkes estimate   =  -42555.61896743 Ry
> >       estimated scf accuracy    <      38.74664815 Ry
> >
> >       total magnetization       =    98.83 Bohr mag/cell
> >       absolute magnetization    =   105.43 Bohr mag/cell
> >
> >       iteration #  3     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  3.78E-03,  avg # of iterations =  1.0
> >
> >       negative rho (up, down):  2.753E-01 4.497E-01
> >
> >       total cpu time spent up to now is    46193.4 secs
> >
> >       total energy              =  -42573.10825180 Ry
> >       Harris-Foulkes estimate   =  -42572.33641928 Ry
> >       estimated scf accuracy    <       5.22136443 Ry
> >
> >       total magnetization       =    56.26 Bohr mag/cell
> >       absolute magnetization    =    63.78 Bohr mag/cell
> >
> >       iteration #  4     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  5.09E-04,  avg # of iterations =  4.0
> >
> >       negative rho (up, down):  3.633E-01 6.030E-01
> >
> >       total cpu time spent up to now is    58398.3 secs
> >
> >       total energy              =  -42574.58913207 Ry
> >       Harris-Foulkes estimate   =  -42573.38098727 Ry
> >       estimated scf accuracy    <       2.79922857 Ry
> >
> >       total magnetization       =    48.74 Bohr mag/cell
> >       absolute magnetization    =    54.88 Bohr mag/cell
> >
> >       iteration #  5     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  2.73E-04,  avg # of iterations =  3.9
> >
> >       negative rho (up, down):  2.589E-01 4.702E-01
> >
> >       total cpu time spent up to now is    70172.4 secs
> >
> >       total energy              =  -42575.14986344 Ry
> >       Harris-Foulkes estimate   =  -42575.09373607 Ry
> >       estimated scf accuracy    <       0.62237782 Ry
> >
> >       total magnetization       =    25.59 Bohr mag/cell
> >       absolute magnetization    =    30.94 Bohr mag/cell
> >
> >       iteration #  6     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  6.07E-05,  avg # of iterations =  9.3
> >
> >       negative rho (up, down):  2.272E-01 4.162E-01
> >
> >       total cpu time spent up to now is    82352.9 secs
> >
> >       total energy              =  -42575.17230118 Ry
> >       Harris-Foulkes estimate   =  -42575.17893500 Ry
> >       estimated scf accuracy    <       0.34524579 Ry
> >
> >       total magnetization       =    23.85 Bohr mag/cell
> >       absolute magnetization    =    28.33 Bohr mag/cell
> >
> >       iteration #  7     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  3.36E-05,  avg # of iterations =  8.0
> >
> >       negative rho (up, down):  1.689E-01 3.452E-01
> >
> >       total cpu time spent up to now is    94713.3 secs
> >
> >       total energy              =  -42575.23709352 Ry
> >       Harris-Foulkes estimate   =  -42575.21670442 Ry
> >       estimated scf accuracy    <       0.13650591 Ry
> >
> >       total magnetization       =    18.23 Bohr mag/cell
> >       absolute magnetization    =    21.78 Bohr mag/cell
> >
> >       iteration #  8     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       c_bands:  1 eigenvalues not converged
> >       c_bands:  1 eigenvalues not converged
> >       c_bands:  1 eigenvalues not converged
> >       c_bands:  2 eigenvalues not converged
> >       c_bands:  1 eigenvalues not converged
> >       c_bands:  1 eigenvalues not converged
> >       ethr =  1.33E-05,  avg # of iterations =  8.9
> >
> >       negative rho (up, down):  1.297E-01 2.892E-01
> >
> >       total cpu time spent up to now is   106805.0 secs
> >
> >       total energy              =  -42575.25685529 Ry
> >       Harris-Foulkes estimate   =  -42575.24415399 Ry
> >       estimated scf accuracy    <       0.10499572 Ry
> >
> >       total magnetization       =    15.73 Bohr mag/cell
> >       absolute magnetization    =    19.04 Bohr mag/cell
> >
> >       iteration #  9     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       c_bands:  1 eigenvalues not converged
> >       ethr =  1.02E-05,  avg # of iterations =  6.3
> >
> >       negative rho (up, down):  6.484E-02 1.822E-01
> >
> >       total cpu time spent up to now is   118619.3 secs
> >
> >       total energy              =  -42575.27921586 Ry
> >       Harris-Foulkes estimate   =  -42575.26158760 Ry
> >       estimated scf accuracy    <       0.08981127 Ry
> >
> >       total magnetization       =    13.58 Bohr mag/cell
> >       absolute magnetization    =    16.91 Bohr mag/cell
> >
> >       iteration # 10     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       c_bands:  1 eigenvalues not converged
> >       ethr =  8.75E-06,  avg # of iterations =  9.7
> >
> >       negative rho (up, down):  5.914E-02 1.745E-01
> >
> >       total cpu time spent up to now is   131971.2 secs
> >
> >       total energy              =  -42575.29765056 Ry
> >       Harris-Foulkes estimate   =  -42575.28919286 Ry
> >       estimated scf accuracy    <       0.06376959 Ry
> >
> >       total magnetization       =    10.94 Bohr mag/cell
> >       absolute magnetization    =    13.79 Bohr mag/cell
> >
> >       iteration # 11     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  6.22E-06,  avg # of iterations =  1.2
> >
> >       negative rho (up, down):  9.939E-02 1.688E-01
> >
> >       total cpu time spent up to now is   143533.1 secs
> >
> >       total energy              =  -42575.27645193 Ry
> >       Harris-Foulkes estimate   =  -42575.29852410 Ry
> >       estimated scf accuracy    <       0.06034618 Ry
> >
> >       total magnetization       =    10.93 Bohr mag/cell
> >       absolute magnetization    =    13.52 Bohr mag/cell
> >
> >       iteration # 12     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  5.88E-06,  avg # of iterations =  7.5
> >
> >       negative rho (up, down):  1.002E-01 1.716E-01
> >
> >       total cpu time spent up to now is   157530.0 secs
> >
> >       total energy              = -42575.29205060 Ry
> >       Harris-Foulkes estimate   =  -42575.29148194 Ry
> >       estimated scf accuracy    <       0.03963888 Ry
> >
> >       total magnetization       =     7.43 Bohr mag/cell
> >       absolute magnetization    =    10.69 Bohr mag/cell
> >
> >       iteration # 13     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >       ethr =  3.86E-06,  avg # of iterations =  1.1
> >
> >       negative rho (up, down):  2.422E-01 2.642E-01
> >
> >       total cpu time spent up to now is   169045.0 secs
> >
> >       total energy              = -42575.26308482 Ry
> >       Harris-Foulkes estimate   =  -42575.29243795 Ry
> >       estimated scf accuracy    <       0.03645273 Ry
> >
> >       total magnetization       =     6.80 Bohr mag/cell
> >       absolute magnetization    =    10.44 Bohr mag/cell
> >
> >       iteration # 14     ecut=    50.39 Ry     beta=0.16
> >       Davidson diagonalization with overlap
> >
> >
> > This is my input file:
> >
> > &CONTROL
> >      calculation   = "relax"
> >      forc_conv_thr =  1.00000e-03
> >      max_seconds   =  1.72800e+05
> >      nstep         = 100
> >      pseudo_dir    =
> > "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
> > /
> >
> > &SYSTEM
> >      a                         =  1.24907e+01
> >      angle1(1)                 =  0.00000e+00
> >      angle1(2)                 =  0.00000e+00
> >      angle2(1)                 =  0.00000e+00
> >      angle2(2)                 =  0.00000e+00
> >      b                         =  1.34803e+01
> >      c                         =  2.52767e+01
> >      cosab                     =  6.12323e-17
> >      cosac                     =  6.12323e-17
> >      cosbc                     = -1.85547e-01
> >      degauss                   =  2.00000e-02
> >      ecutrho                   =  4.75221e+02
> >      ecutwfc                   =  5.03902e+01
> >      ibrav                     = 14
> >      nat                       = 108
> >      nbnd                      = 1126
> >      nspin                     = 2
> >      ntyp                      = 2
> >      occupations               = "smearing"
> >      smearing                  = "gaussian"
> >      starting_magnetization(1) =  2.00000e-01
> >      starting_magnetization(2) =  6.00000e-01
> >      starting_magnetization(3) =  0.00000e+00
> >      starting_magnetization(4) =  0.00000e+00
> > /
> >
> > &ELECTRONS
> >      conv_thr         =  1.00000e-06
> >      diagonalization  = "david"
> >      electron_maxstep = 528
> >      mixing_beta      =  1.58065e-01
> >      mixing_mode      = "local-TF"
> >      startingpot      = "atomic"
> >      startingwfc      = "atomic+random"
> > /
> >
> > &IONS
> >      ion_dynamics = "bfgs"
> > /
> >
> > &CELL
> > /
> >
> > K_POINTS {automatic}
> >   4  4  2  0 0 0
> >
> > ATOMIC_SPECIES
> > N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
> > W     183.84000  W.pbe-spn-kjpaw_psl.1.0.0.UPF
> >
> > ATOMIC_POSITIONS {angstrom}
> > N       3.059711   0.418242  14.837784
> > N       7.223291   0.418242  14.837784
> > N      11.386870   0.418242  14.837784
> > N       3.059711   4.911686  14.837784
> > N       7.223291   4.911686  14.837784
> > N      11.386870   4.911686  14.837784
> > N       3.059711   9.405131  14.837784
> > N       7.223291   9.405131  14.837784
> > N      11.386870   9.405131  14.837784
> > W       3.059711   2.628097  14.748648
> > W       7.223291   2.628097  14.748648
> > W      11.386870   2.628097  14.748648
> > W       3.059711   7.121541  14.748648
> > W       7.223291   7.121541  14.748648
> > W      11.386870   7.121541  14.748648
> > W       3.059711  -1.865347  14.748648
> > W       7.223291  -1.865347  14.748648
> > W      11.386870  -1.865347  14.748648
> > N       0.977921   3.110895  14.468179
> > N       5.141501   3.110895  14.468179
> > N       9.305080   3.110895  14.468179
> > N       0.977921   7.604339  14.468179
> > N       5.141501   7.604339  14.468179
> > N       9.305080   7.604339  14.468179
> > N       0.977921  -1.382549  14.468179
> > N       5.141501  -1.382549  14.468179
> > N       9.305080  -1.382549  14.468179
> > W       0.977921   0.783425  14.415413
> > W       5.141501   0.783425  14.415413
> > W       9.305080   0.783425  14.415413
> > W       0.977921   5.276869  14.415413
> > W       5.141501   5.276869  14.415413
> > W       9.305080   5.276869  14.415413
> > W       0.977921   9.770314  14.415413
> > W       5.141501   9.770314  14.415413
> > W       9.305080   9.770314  14.415413
> > N       3.059711   3.081849  12.630078
> > N       7.223291   3.081849  12.630078
> > N      11.386870   3.081849  12.630078
> > N       3.059711   7.575293  12.630078
> > N       7.223291   7.575293  12.630078
> > N      11.386870   7.575293  12.630078
> > N       3.059711  -1.411595  12.630078
> > N       7.223291  -1.411595  12.630078
> > N      11.386870  -1.411595  12.630078
> > W       3.059711   0.798260  12.540942
> > W       7.223291   0.798260  12.540942
> > W      11.386870   0.798260  12.540942
> > W       3.059711   5.291704  12.540942
> > W       7.223291   5.291704  12.540942
> > W      11.386870   5.291704  12.540942
> > W       3.059711   9.785148  12.540942
> > W       7.223291   9.785148  12.540942
> > W      11.386870   9.785148  12.540942
> > N       0.977921   1.281057  12.260473
> > N       5.141501   1.281057  12.260473
> > N       9.305080   1.281057  12.260473
> > N       0.977921   5.774502  12.260473
> > N       5.141501   5.774502  12.260473
> > N       9.305080   5.774502  12.260473
> > N       0.977921  10.267946  12.260473
> > N       5.141501  10.267946  12.260473
> > N       9.305080  10.267946  12.260473
> > W       0.977921   3.447032  12.207706
> > W       5.141501   3.447032  12.207706
> > W       9.305080   3.447032  12.207706
> > W       0.977921   7.940476  12.207706
> > W       5.141501   7.940476  12.207706
> > W       9.305080   7.940476  12.207706
> > W       0.977921  -1.046412  12.207706
> > W       5.141501  -1.046412  12.207706
> > W       9.305080  -1.046412  12.207706
> > N       3.059711   1.252012  10.422372  0 0 0
> > N       7.223291   1.252012  10.422372  0 0 0
> > N      11.386870   1.252012  10.422372  0 0 0
> > N       3.059711   5.745456  10.422372  0 0 0
> > N       7.223291   5.745456  10.422372  0 0 0
> > N      11.386870   5.745456  10.422372  0 0 0
> > N       3.059711  10.238900  10.422372  0 0 0
> > N       7.223291  10.238900  10.422372  0 0 0
> > N      11.386870  10.238900  10.422372  0 0 0
> > W       3.059711   3.461867  10.333236  0 0 0
> > W       7.223291   3.461867  10.333236  0 0 0
> > W      11.386870   3.461867  10.333236  0 0 0
> > W       3.059711   7.955311  10.333236  0 0 0
> > W       7.223291   7.955311  10.333236  0 0 0
> > W      11.386870   7.955311  10.333236  0 0 0
> > W       3.059711  -1.031577  10.333236  0 0 0
> > W       7.223291  -1.031577  10.333236  0 0 0
> > W      11.386870  -1.031577  10.333236  0 0 0
> > N       0.977921   3.944664  10.052766  0 0 0
> > N       5.141501   3.944664  10.052766  0 0 0
> > N       9.305080   3.944664  10.052766  0 0 0
> > N       0.977921   8.438108  10.052766  0 0 0
> > N       5.141501   8.438108  10.052766  0 0 0
> > N       9.305080   8.438108  10.052766  0 0 0
> > N       0.977921  -0.548780  10.052766  0 0 0
> > N       5.141501  -0.548780  10.052766  0 0 0
> > N       9.305080  -0.548780  10.052766  0 0 0
> > W       0.977921   1.617195  10.000000  0 0 0
> > W       5.141501   1.617195  10.000000  0 0 0
> > W       9.305080   1.617195  10.000000  0 0 0
> > W       0.977921   6.110639  10.000000  0 0 0
> > W       5.141501   6.110639  10.000000  0 0 0
> > W       9.305080   6.110639  10.000000  0 0 0
> > W       0.977921  10.604083  10.000000  0 0 0
> > W       5.141501  10.604083  10.000000  0 0 0
> > W       9.305080  10.604083  10.000000  0 0 0
> >
> > Thank you!
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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