[QE-users] optimization calculation does not converge within time limit
Lorenzo Paulatto
paulatz at gmail.com
Sat Jun 27 15:57:35 CEST 2020
> 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
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>
--
Lorenzo Paulatto - Paris
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