[Pw_forum] Calculation not converging
Elliot Menkah
elliotsmenkah at yahoo.com
Sun Mar 29 10:47:24 CEST 2015
Hi Everyone,
I run a full relaxation calculation of a reconstructed cell of a 2x2
super-cell 6-atomic layer Ni-110 surface and it did not converge.
I then increased the nstep to 100 and the electron_maxstep to 150 but
still did not converge.
How can I achieve convergence with the input configuration?
Do I have to increase the electron_maxstep further?
Please find below content of input file and a portion of the output file.
--------------------------------------------------------------------------
&CONTROL
title = 'Ni-2x2-110-6L-METADISE-surf-selct-rlxd' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = '/home/eliot/pseudo' ,
prefix = 'ni-110-2x2-6L-metaD-rlxd',
tstress = .true. ,
tprnfor = .true. ,
nstep = 100
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.88972599,
nat = 48,
ntyp = 1,
ecutwfc = 60,
ecutrho = 650,
occupations='smearing',
smearing='mp',
degauss=0.005,
nbnd=250,
nspin=2,
starting_magnetization(1)=0.5,
/
&ELECTRONS
conv_thr = 1.0D-6,
mixing_mode = 'local-TF'
mixing_beta = 0.2,
electron_maxstep = 150
/
&IONS
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni 1.7610461960 1.2452477079
0.0000000000
Ni 1.7610461960 3.7357431222 0.0000000000
Ni 3.5220923930 7.4714862452 1.2452477072
Ni 3.5220923930 4.9809908301 1.2452477079
Ni 1.7610461960 3.7357431230 2.4904954151
Ni 1.7610461960 6.2262385373 2.4904954151
Ni 3.5220923930 9.9619816603 3.7357431223
Ni 3.5220923930 7.4714862452 3.7357431230
Ni 1.7610461960 6.2262385381 4.9809908302
Ni 1.7610461960 8.7167339524 4.9809908302
Ni 3.5220923930 12.4524770754 6.2262385374
Ni 3.5220923930 9.9619816603 6.2262385381
Ni 1.7610461960 6.2262385380 0.0000000000
Ni 1.7610461960 8.7167339523 0.0000000000
Ni 3.5220923930 12.4524770753 1.2452477072
Ni 3.5220923930 9.9619816602 1.2452477079
Ni 1.7610461960 8.7167339531 2.4904954151
Ni 1.7610461960 11.2072293674 2.4904954151
Ni 3.5220923930 14.9429724904 3.7357431223
Ni 3.5220923930 12.4524770753 3.7357431230
Ni 1.7610461960 11.2072293682 4.9809908302
Ni 1.7610461960 13.6977247825 4.9809908302
Ni 3.5220923930 17.4334679055 6.2262385374
Ni 3.5220923930 14.9429724904 6.2262385381
Ni 5.2831385890 1.2452477079 0.0000000000
Ni 5.2831385890 3.7357431222 0.0000000000
Ni 7.0441847860 7.4714862452 1.2452477072
Ni 7.0441847860 4.9809908301 1.2452477079
Ni 5.2831385890 3.7357431230 2.4904954151
Ni 5.2831385890 6.2262385373 2.4904954151
Ni 7.0441847860 9.9619816603 3.7357431223
Ni 7.0441847860 7.4714862452 3.7357431230
Ni 5.2831385890 6.2262385381 4.9809908302
Ni 5.2831385890 8.7167339524 4.9809908302
Ni 7.0441847860 12.4524770754 6.2262385374
Ni 7.0441847860 9.9619816603 6.2262385381
Ni 5.2831385890 6.2262385380 0.0000000000
Ni 5.2831385890 8.7167339523 0.0000000000
Ni 7.0441847860 12.4524770753 1.2452477072
Ni 7.0441847860 9.9619816602 1.2452477079
Ni 5.2831385890 8.7167339531 2.4904954151
Ni 5.2831385890 11.2072293674 2.4904954151
Ni 7.0441847860 14.9429724904 3.7357431223
Ni 7.0441847860 12.4524770753 3.7357431230
Ni 5.2831385890 11.2072293682 4.9809908302
Ni 5.2831385890 13.6977247825 4.9809908302
Ni 7.0441847860 17.4334679055 6.2262385374
Ni 7.0441847860 14.9429724904 6.2262385381
K_POINTS automatic
5 5 1 0 0 0
CELL_PARAMETERS
+7.0441847860 +0.0000000000 +0.0000000000
+0.0000000000 +9.9619816602 +0.0000000000
-0.0000000000 +0.0000000000 +19.4714862453
----------------------------------------------------------------------
----------------------------------------------------------------------
OUTPUT File
----------------------------------------------------------------------
iteration #150 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.40E-07, avg # of iterations = 3.2
negative rho (up, down): 8.300E-03 7.971E-03
Magnetic moment per site:
atom: 1 charge: 3.0806 magn: 0.3060 constr: 0.0000
atom: 2 charge: 3.0806 magn: 0.3050 constr: 0.0000
atom: 3 charge: 3.0542 magn: 0.2565 constr: 0.0000
atom: 4 charge: 3.0543 magn: 0.2544 constr: 0.0000
atom: 5 charge: 3.0525 magn: 0.2594 constr: 0.0000
atom: 6 charge: 3.0525 magn: 0.2594 constr: 0.0000
atom: 7 charge: 3.0519 magn: 0.2265 constr: 0.0000
atom: 8 charge: 3.0516 magn: 0.2263 constr: 0.0000
atom: 9 charge: 3.0548 magn: 0.1208 constr: 0.0000
atom: 10 charge: 3.0549 magn: 0.1122 constr: 0.0000
atom: 11 charge: 3.0810 magn: 0.0732 constr: 0.0000
atom: 12 charge: 3.0799 magn: 0.0406 constr: 0.0000
atom: 13 charge: 3.0806 magn: 0.3050 constr: 0.0000
atom: 14 charge: 3.0806 magn: 0.3060 constr: 0.0000
atom: 15 charge: 3.0542 magn: 0.2565 constr: 0.0000
atom: 16 charge: 3.0543 magn: 0.2549 constr: 0.0000
atom: 17 charge: 3.0525 magn: 0.2644 constr: 0.0000
atom: 18 charge: 3.0525 magn: 0.2644 constr: 0.0000
atom: 19 charge: 3.0513 magn: 0.2268 constr: 0.0000
atom: 20 charge: 3.0516 magn: 0.2263 constr: 0.0000
atom: 21 charge: 3.0549 magn: 0.1122 constr: 0.0000
atom: 22 charge: 3.0548 magn: 0.1208 constr: 0.0000
atom: 23 charge: 3.0810 magn: 0.0732 constr: 0.0000
atom: 24 charge: 3.0801 magn: 0.1887 constr: 0.0000
atom: 25 charge: 3.0806 magn: 0.3060 constr: 0.0000
atom: 26 charge: 3.0806 magn: 0.3050 constr: 0.0000
atom: 27 charge: 3.0543 magn: 0.2529 constr: 0.0000
atom: 28 charge: 3.0544 magn: 0.2456 constr: 0.0000
atom: 29 charge: 3.0525 magn: 0.2594 constr: 0.0000
atom: 30 charge: 3.0525 magn: 0.2594 constr: 0.0000
atom: 31 charge: 3.0515 magn: 0.2222 constr: 0.0000
atom: 32 charge: 3.0515 magn: 0.2244 constr: 0.0000
atom: 33 charge: 3.0548 magn: 0.1208 constr: 0.0000
atom: 34 charge: 3.0549 magn: 0.1122 constr: 0.0000
atom: 35 charge: 3.0807 magn: 0.0779 constr: 0.0000
atom: 36 charge: 3.0808 magn: 0.1037 constr: 0.0000
atom: 37 charge: 3.0806 magn: 0.3050 constr: 0.0000
atom: 38 charge: 3.0806 magn: 0.3060 constr: 0.0000
atom: 39 charge: 3.0543 magn: 0.2529 constr: 0.0000
atom: 40 charge: 3.0542 magn: 0.2586 constr: 0.0000
atom: 41 charge: 3.0525 magn: 0.2644 constr: 0.0000
atom: 42 charge: 3.0525 magn: 0.2644 constr: 0.0000
atom: 43 charge: 3.0516 magn: 0.2169 constr: 0.0000
atom: 44 charge: 3.0515 magn: 0.2244 constr: 0.0000
atom: 45 charge: 3.0549 magn: 0.1122 constr: 0.0000
atom: 46 charge: 3.0548 magn: 0.1208 constr: 0.0000
atom: 47 charge: 3.0807 magn: 0.0779 constr: 0.0000
atom: 48 charge: 3.0806 magn: 0.0500 constr: 0.0000
total cpu time spent up to now is 120857.0 secs
total energy = -4121.34068958 Ry
Harris-Foulkes estimate = -4121.34112775 Ry
estimated scf accuracy < 0.00360326 Ry
total magnetization = 20.00 Bohr mag/cell
absolute magnetization = 25.60 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 150 iterations: stopping
Writing output data file ni-110-2x2-6L-metaD-rlxd.save
init_run : 197.25s CPU 291.35s WALL ( 1 calls)
electrons : 82545.08s CPU 120569.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 147.29s CPU 219.39s WALL ( 1 calls)
potinit : 6.17s CPU 7.57s WALL ( 1 calls)
Called by electrons:
c_bands : 57869.35s CPU 83917.62s WALL ( 150 calls)
sum_band : 15700.07s CPU 22233.63s WALL ( 150 calls)
v_of_rho : 438.26s CPU 620.47s WALL ( 151 calls)
newd : 5564.88s CPU 9043.54s WALL ( 151 calls)
mix_rho : 2957.50s CPU 4724.15s WALL ( 150 calls)
Called by c_bands:
init_us_2 : 134.04s CPU 146.66s WALL ( 5418 calls)
cegterg : 56766.66s CPU 82646.17s WALL ( 2700 calls)
Called by *egterg:
h_psi : 43504.69s CPU 67343.16s WALL ( 11325 calls)
s_psi : 2865.33s CPU 3006.13s WALL ( 11325 calls)
g_psi : 47.93s CPU 50.26s WALL ( 8607 calls)
cdiaghg : 4129.57s CPU 4503.03s WALL ( 11307 calls)
Called by h_psi:
add_vuspsi : 2923.34s CPU 3065.40s WALL ( 11325 calls)
General routines
calbec : 4876.80s CPU 5682.88s WALL ( 14025 calls)
fft : 847.60s CPU 1405.42s WALL ( 4675 calls)
ffts : 2259.21s CPU 3708.99s WALL ( 82152 calls)
fftw : 43298.24s CPU 72095.35s WALL ( 3584536 calls)
interpolate : 84.72s CPU 139.97s WALL ( 602 calls)
davcio : 0.00s CPU 0.36s WALL ( 36 calls)
Parallel routines
fft_scatter : 38813.08s CPU 68594.36s WALL ( 3671363 calls)
PWSCF : 0d 22h59m CPU 1d 9h35m WALL
This run was terminated on: 20:58:36 26Mar2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Thank you.
Regards,
Elliot.
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
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