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/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. 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