[QE-users] optimization calculation does not converge within time limit
Coralie Khabbaz
khabbaz.coralie at gmail.com
Mon Jun 29 21:56:35 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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