[QE-users] Convergence issue
Mayuri Bora
mayu219 at tezu.ernet.in
Tue Mar 30 12:55:37 CEST 2021
Dear QE users,
I am experiencing an issue while incorporating SOC in the system. I have
tried with relax, using different pseudopotentials (PAW, USPP, ONCV),
varying convergence threshold, increasing electron maxstep, varying
K-points etc in the input file. But still the convergence is not achieved
even after increasing the electron maxstep. I will be thankful for the
help.
The input file is as follows:
&CONTROL
calculation='scf',
outdir='/home/pritamd_tezu/mayuri/uspp',
prefix='bilayer',
pseudo_dir='/home/pritamd_tezu/mayuri/uspp',
etot_conv_thr= 2.20000000000d-08,
forc_conv_thr= 1.0000000000d-04,
verbosity='high',
tstress=.true.,
tprnfor=.true.,
/
&SYSTEM
ibrav=0,
nat=22,
ntyp=3,
ecutwfc=80.0d0,
ecutrho=900.0d0,
input_dft='PBE',
vdw_corr='DFT-D',
lspinorb= .true.,
noncolin= .true.,
starting_magnetization(1)= 0.1,
starting_magnetization(2)= 0.1,
starting_magnetization(3)= 0.35714285714,
ts_vdw_econv_thr= 1.0000000000d-06,
occupations='smearing',
smearing='gaussian',
degauss=0.0073498618000d0,
/
&ELECTRONS
diagonalization= 'david',
diago_thr_init=1.00000000d-09,
conv_thr=4.40000000d-12,
electron_maxstep=900,
mixing_beta=0.700d0,
/
ATOMIC_SPECIES
Br 79.904000d0 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF
C 13.010700d0 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Cr 51.996100d0 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.2370338590 0.0466579790 0.5819172260
C 0.4750810860 0.0942675400 0.5821171400
C 0.9512726660 0.1895037740 0.5817571880
C 0.1894166470 0.2371217310 0.5817013980
C 0.6656258110 0.3323957920 0.5821242930
C 0.9036366340 0.3800025580 0.5819604400
C 0.3798963730 0.4752872590 0.5818429590
C 0.6179666520 0.5228227970 0.5820887090
C 0.0941461250 0.6180914640 0.5820779200
C 0.3322389720 0.6657285090 0.5819960240
C 0.8084381220 0.7609310750 0.5821903940
C 0.0464906100 0.8085246090 0.5820961590
C 0.5227361320 0.9037968520 0.5820508600
C 0.7607774140 0.9513681530 0.5819959040
Br 0.5214065310 0.1659515950 0.5063270930
Br 0.1714701210 0.5149154070 0.5061650870
Br 0.8211319450 0.8163818720 0.5062854290
Br 0.8191159960 0.1666669990 0.4423690140
Br 0.5236960050 0.5189570190 0.4423690140
Br 0.1714060010 0.8143770100 0.4423690140
Cr 0.8380730150 0.5000000000 0.4741629960
Cr 0.5047389860 0.8333340290 0.4741629960
K_POINTS {automatic}
3 3 1 0 0 0
CELL_PARAMETERS {angstrom}
6.3488101959 0.0000000000 0.0000000000
-3.1744050980 5.4982309135 0.0000000000
0.0000000000 0.0000000000 45.2111015320
The output is-
iteration #897 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 4.97E-09, avg # of iterations = 17.9
negative rho (up, down): 4.580E-01 6.033E-01
total cpu time spent up to now is 29196.4 secs
total energy = -703.53181584 Ry
Harris-Foulkes estimate = -703.14239084 Ry
estimated scf accuracy < 4.25990051 Ry
total magnetization = 0.44 0.63 0.59 Bohr mag/cell
absolute magnetization = 244.14 Bohr mag/cell
iteration #898 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.97E-09, avg # of iterations = 14.0
negative rho (up, down): 5.032E-01 5.390E-01
total cpu time spent up to now is 29240.1 secs
total energy = -703.06735008 Ry
Harris-Foulkes estimate = -703.82964135 Ry
estimated scf accuracy < 6.87305235 Ry
total magnetization = 0.47 0.58 0.74 Bohr mag/cell
absolute magnetization = 243.34 Bohr mag/cell
iteration #899 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.97E-09, avg # of iterations = 10.9
negative rho (up, down): 4.948E-01 6.983E-01
total cpu time spent up to now is 29280.7 secs
total energy = -702.85218585 Ry
Harris-Foulkes estimate = -703.21192343 Ry
estimated scf accuracy < 4.49406597 Ry
total magnetization = 0.29 0.73 0.98 Bohr mag/cell
absolute magnetization = 243.35 Bohr mag/cell
iteration #900 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.97E-09, avg # of iterations = 13.0
negative rho (up, down): 4.966E-01 6.991E-01
==============================================================================
atom number 1 relative position : 0.2137 0.0404 4.1439
charge : 1.583212
magnetization : 0.380474 -0.330546 0.000008
magnetization/charge: 0.240318 -0.208782 0.000005
polar coord.: r, theta, phi [deg] : 0.504005 89.999081 -40.983295
==============================================================================
==============================================================================
atom number 2 relative position : 0.4279 0.0816 4.1454
charge : 1.577517
magnetization : -0.389383 0.336906 -0.000035
magnetization/charge: -0.246833 0.213567 -0.000022
polar coord.: r, theta, phi [deg] : 0.514903 90.003884 139.132634
==============================================================================
==============================================================================
atom number 3 relative position : 0.8565 0.1641 4.1428
charge : 1.596370
magnetization : 0.435917 -0.375033 0.000026
magnetization/charge: 0.273067 -0.234929 0.000017
polar coord.: r, theta, phi [deg] : 0.575042 89.997370 -40.706487
==============================================================================
==============================================================================
atom number 4 relative position : 0.0709 0.2054 4.1424
charge : 1.602837
magnetization : -0.430879 0.371588 0.000016
magnetization/charge: -0.268823 0.231831 0.000010
polar coord.: r, theta, phi [deg] : 0.568977 89.998380 139.225699
==============================================================================
==============================================================================
atom number 5 relative position : 0.4994 0.2879 4.1454
charge : 1.593362
magnetization : 0.374506 -0.322135 -0.000032
magnetization/charge: 0.235041 -0.202173 -0.000020
polar coord.: r, theta, phi [deg] : 0.493989 90.003692 -40.700789
==============================================================================
==============================================================================
atom number 6 relative position : 0.7136 0.3291 4.1443
charge : 1.579191
magnetization : -0.415969 0.359117 0.000056
magnetization/charge: -0.263407 0.227406 0.000035
polar coord.: r, theta, phi [deg] : 0.549541 89.994211 139.195126
==============================================================================
==============================================================================
atom number 7 relative position : 0.1423 0.4116 4.1434
charge : 1.600834
magnetization : 0.439717 -0.379101 0.000015
magnetization/charge: 0.274680 -0.236815 0.000009
polar coord.: r, theta, phi [deg] : 0.580576 89.998542 -40.766197
==============================================================================
==============================================================================
atom number 8 relative position : 0.3566 0.4528 4.1452
charge : 1.597066
magnetization : -0.433970 0.372182 0.000008
magnetization/charge: -0.271730 0.233041 0.000005
polar coord.: r, theta, phi [deg] : 0.571708 89.999222 139.382911
==============================================================================
==============================================================================
atom number 9 relative position : -0.2149 0.5353 4.1451
charge : 1.573944
magnetization : 0.365896 -0.317568 0.000026
magnetization/charge: 0.232471 -0.201766 0.000016
polar coord.: r, theta, phi [deg] : 0.484489 89.996948 -40.955313
==============================================================================
==============================================================================
atom number 10 relative position : -0.0006 0.5765 4.1445
charge : 1.594014
magnetization : -0.411189 0.359096 0.000027
magnetization/charge: -0.257958 0.225278 0.000017
polar coord.: r, theta, phi [deg] : 0.545918 89.997174 138.868895
==============================================================================
==============================================================================
atom number 11 relative position : 0.4280 0.6590 4.1459
charge : 1.594530
magnetization : 0.382277 -0.326463 0.000052
magnetization/charge: 0.239743 -0.204739 0.000033
polar coord.: r, theta, phi [deg] : 0.502706 89.994029 -40.497199
==============================================================================
==============================================================================
atom number 12 relative position : -0.3578 0.7002 4.1452
charge : 1.562317
magnetization : -0.287402 0.249654 0.000015
magnetization/charge: -0.183959 0.159797 0.000009
polar coord.: r, theta, phi [deg] : 0.380693 89.997813 139.020625
==============================================================================
==============================================================================
atom number 13 relative position : 0.0708 0.7827 4.1449
charge : 1.590715
magnetization : 0.425583 -0.372131 0.000010
magnetization/charge: 0.267542 -0.233939 0.000006
polar coord.: r, theta, phi [deg] : 0.565334 89.998979 -41.166523
==============================================================================
==============================================================================
atom number 14 relative position : 0.2851 0.8239 4.1445
charge : 1.601804
magnetization : -0.428110 0.366318 0.000029
magnetization/charge: -0.267267 0.228691 0.000018
polar coord.: r, theta, phi [deg] : 0.563442 89.997064 139.447592
==============================================================================
==============================================================================
atom number 15 relative position : 0.4384 0.1437 3.6057
charge : 4.798411
magnetization : 0.007679 0.002772 0.014028
magnetization/charge: 0.001600 0.000578 0.002923
polar coord.: r, theta, phi [deg] : 0.016231 30.198569 19.846228
==============================================================================
==============================================================================
atom number 16 relative position : -0.0860 0.4459 3.6045
charge : 4.671290
magnetization : -0.000674 0.005405 0.005586
magnetization/charge: -0.000144 0.001157 0.001196
polar coord.: r, theta, phi [deg] : 0.007802 44.277120 97.102813
==============================================================================
==============================================================================
atom number 17 relative position : 0.4129 0.7070 3.6054
charge : 4.705807
magnetization : -0.002377 -0.005184 0.001882
magnetization/charge: -0.000505 -0.001102 0.000400
polar coord.: r, theta, phi [deg] : 0.006006 71.733783 -114.634627
==============================================================================
==============================================================================
atom number 18 relative position : 0.7358 0.1443 3.1502
charge : 4.740166
magnetization : 0.013786 -0.006651 0.002346
magnetization/charge: 0.002908 -0.001403 0.000495
polar coord.: r, theta, phi [deg] : 0.015485 81.286511 -25.753276
==============================================================================
==============================================================================
atom number 19 relative position : 0.2642 0.4494 3.1502
charge : 4.763875
magnetization : -0.005651 0.002010 0.008009
magnetization/charge: -0.001186 0.000422 0.001681
polar coord.: r, theta, phi [deg] : 0.010006 36.826503 160.419700
==============================================================================
==============================================================================
atom number 20 relative position : -0.2358 0.7053 3.1502
charge : 4.789928
magnetization : -0.000522 -0.014808 0.000959
magnetization/charge: -0.000109 -0.003092 0.000200
polar coord.: r, theta, phi [deg] : 0.014849 86.295844 -92.019948
==============================================================================
==============================================================================
atom number 21 relative position : 0.5881 0.4330 3.3766
charge : 11.708450
magnetization : 0.155574 0.153194 0.003688
magnetization/charge: 0.013287 0.013084 0.000315
polar coord.: r, theta, phi [deg] : 0.218370 89.032193 44.558408
==============================================================================
==============================================================================
atom number 22 relative position : 0.0881 0.7217 3.3766
charge : 11.712467
magnetization : 0.155060 -0.023629 0.078668
magnetization/charge: 0.013239 -0.002017 0.006717
polar coord.: r, theta, phi [deg] : 0.175473 63.364172 -8.664322
==============================================================================
total cpu time spent up to now is 29323.8 secs
total energy = -702.63826774 Ry
Harris-Foulkes estimate = -703.07215029 Ry
estimated scf accuracy < 5.16706349 Ry
total magnetization = 0.31 0.28 0.46 Bohr mag/cell
absolute magnetization = 244.03 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 900 iterations: stopping
Writing output data file bilayer.save/
init_run : 18.98s CPU 21.82s WALL ( 1 calls)
electrons : 28733.81s CPU 29301.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.25s CPU 5.56s WALL ( 1 calls)
wfcinit:atom : 0.01s CPU 0.01s WALL ( 9 calls)
wfcinit:wfcr : 5.20s CPU 5.49s WALL ( 9 calls)
potinit : 0.26s CPU 0.31s WALL ( 1 calls)
hinit0 : 10.79s CPU 12.80s WALL ( 1 calls)
Called by electrons:
c_bands : 25841.80s CPU 26291.21s WALL ( 900 calls)
sum_band : 2381.50s CPU 2461.08s WALL ( 900 calls)
v_of_rho : 109.54s CPU 111.08s WALL ( 901 calls)
v_h : 5.28s CPU 5.32s WALL ( 901 calls)
v_xc : 104.25s CPU 105.72s WALL ( 901 calls)
newd : 312.60s CPU 346.25s WALL ( 901 calls)
mix_rho : 47.89s CPU 48.36s WALL ( 900 calls)
Called by c_bands:
init_us_2 : 10.93s CPU 11.09s WALL ( 16209 calls)
cegterg : 25730.93s CPU 26176.74s WALL ( 8327 calls)
Called by sum_band:
sum_band:bec : 45.18s CPU 45.25s WALL ( 8100 calls)
addusdens : 561.85s CPU 603.77s WALL ( 900 calls)
Called by *egterg:
h_psi : 17402.37s CPU 17774.06s WALL ( 77791 calls)
s_psi : 381.00s CPU 381.73s WALL ( 77791 calls)
g_psi : 12.44s CPU 12.58s WALL ( 69455 calls)
cdiaghg : 5952.93s CPU 5974.65s WALL ( 77782 calls)
cegterg:over : 1023.20s CPU 1057.99s WALL ( 69455 calls)
cegterg:upda : 310.97s CPU 312.03s WALL ( 69455 calls)
cegterg:last : 203.42s CPU 203.79s WALL ( 15316 calls)
Called by h_psi:
h_psi:pot : 17382.90s CPU 17754.17s WALL ( 77791 calls)
h_psi:calbec : 435.55s CPU 456.64s WALL ( 77791 calls)
vloc_psi : 16536.64s CPU 16885.36s WALL ( 77791 calls)
add_vuspsi : 409.88s CPU 411.56s WALL ( 77791 calls)
General routines
calbec : 513.27s CPU 538.25s WALL ( 85891 calls)
fft : 223.55s CPU 227.61s WALL ( 33331 calls)
ffts : 30.84s CPU 31.13s WALL ( 7204 calls)
fftw : 17222.16s CPU 17587.67s WALL (29326740 calls)
interpolate : 34.89s CPU 35.17s WALL ( 3604 calls)
davcio : 0.00s CPU 0.06s WALL ( 27 calls)
Parallel routines
fft_scatt_xy : 796.67s CPU 809.02s WALL (29367275 calls)
fft_scatt_yz : 15169.63s CPU 15503.53s WALL (29367275 calls)
PWSCF : 7h59m CPU 8h 8m WALL
This run was terminated on: 7:37:34 25Mar2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
regards
Mayuri
Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/
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