Dear pwscf developer, I have found an error of QE6.0. I am trying to optimize the structure of scorodite using LDA+U. When the k-mesh is not gamma, everything is ok. When the k-mesh is set to gamma, I got many error in output file.
My input is as follow: &CONTROL title = 'geometry optimization of scorodite spin-polarized' calculation = 'vc-relax' , outdir = './tmp/' , pseudo_dir = '/export/soft/shaofeng/pseudo/ncpp' , prefix = 'vc' , etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0d-3 , tstress = .true. , tprnfor = .true. , nstep = 150 , / &SYSTEM ibrav = 0, celldm(1) = 1.889726, nat = 96, ntyp = 5, ecutwfc = 80 , vdw_corr = 'DFT-D' , occupations = 'smearing', smearing = 'mv', degauss = 0.02, nspin = 2 , starting_magnetization(1) = 0.5 , starting_magnetization(2) = -0.5 , lda_plus_u=.true. Hubbard_U(1)=4, Hubbard_U(2)=4, / &ELECTRONS electron_maxstep = 150, conv_thr = 1.0d-8 , ! diagonalization = 'cg' , mixing_beta = 0.3 , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , cell_dofree = xyz , / ATOMIC_SPECIES Fe 55.845 Fe_00LDA_OP.ncpp Fe1 55.845 Fe_00LDA_OP.ncpp O 15.99940 O_00LDA_OP.ncpp H 1.00794 H_00LDA_OP.ncpp As 74.92160 As.pz-hgh.UPF CELL_PARAMETERS (alat= 1.88972613) 8.936999999999999 0.000000000000000 0.000000000000000 0.000000000000000 10.277999999999999 0.000000000000000 0.000000000000000 0.000000000000000 9.996000000000000 ATOMIC_POSITIONS (crystal) H 0.3770000000000002 0.4760000000000001 0.3970000000000001 H 0.3010000000000001 0.5340000000000000 0.5010000000000001 H 0.1570000000000000 0.8540000000000001 0.2970000000000002 H 0.3100000000000002 0.8100000000000001 0.4180000000000002 H -0.3770000000000002 0.0239999999999999 0.8970000000000002 H -0.3010000000000001 -0.0340000000000000 1.0010000000000001 H -0.1570000000000000 -0.3540000000000001 0.7970000000000002 H -0.3100000000000002 -0.3100000000000001 0.9180000000000003 H 0.8770000000000002 -0.4760000000000001 0.1030000000000000 H 0.8010000000000002 -0.5340000000000000 -0.0010000000000001 H 0.6570000000000000 -0.8540000000000001 0.2029999999999999 H 0.8100000000000002 -0.8100000000000001 0.0819999999999999 H 0.1229999999999999 0.9760000000000000 -0.3970000000000001 H 0.1990000000000000 1.0340000000000000 -0.5010000000000001 H 0.3430000000000000 1.3540000000000001 -0.2970000000000002 H 0.1899999999999999 1.3100000000000001 -0.4180000000000002 H -0.3770000000000002 -0.4760000000000001 -0.3970000000000001 H -0.3010000000000001 -0.5340000000000000 -0.5010000000000001 H -0.1570000000000000 -0.8540000000000001 -0.2970000000000002 H -0.3100000000000002 -0.8100000000000001 -0.4180000000000002 H 0.3770000000000002 0.9760000000000000 0.1030000000000000 H 0.3010000000000001 1.0340000000000000 -0.0010000000000001 H 0.1570000000000000 1.3540000000000001 0.2029999999999999 H 0.3100000000000002 1.3100000000000001 0.0819999999999999 H 0.1229999999999999 0.4760000000000001 0.8970000000000002 H 0.1990000000000000 0.5340000000000000 1.0010000000000001 H 0.3430000000000000 0.8540000000000001 0.7970000000000002 H 0.1899999999999999 0.8100000000000001 0.9180000000000003 H 0.8770000000000002 0.0239999999999999 0.3970000000000001 H 0.8010000000000002 -0.0340000000000000 0.5010000000000001 H 0.6570000000000000 -0.3540000000000001 0.2970000000000002 H 0.8100000000000002 -0.3100000000000001 0.4180000000000002 O 0.4955000000000001 0.3012000000000000 0.3044000000000001 O 0.5831000000000002 0.0508000000000000 0.2830000000000001 O 0.2859000000000002 0.1102000000000000 0.3329000000000002 O 0.4951000000000000 0.1426000000000000 0.5293000000000002 O 0.3282000000000002 0.5543000000000000 0.4305000000000002 O 0.2277000000000000 0.8006000000000001 0.3836000000000001 O -0.4955000000000001 0.1988000000000000 0.8044000000000002 O -0.5831000000000002 0.4492000000000000 0.7830000000000001 O -0.2859000000000002 0.3898000000000000 0.8329000000000002 O -0.4951000000000000 0.3574000000000000 1.0293000000000003 O -0.3282000000000002 -0.0543000000000000 0.9305000000000002 O -0.2277000000000000 -0.3006000000000000 0.8836000000000002 O 0.9955000000000002 -0.3012000000000000 0.1956000000000000 O 1.0831000000000002 -0.0508000000000000 0.2169999999999999 O 0.7859000000000002 -0.1102000000000000 0.1670999999999999 O 0.9951000000000000 -0.1426000000000000 -0.0293000000000001 O 0.8282000000000002 -0.5543000000000000 0.0694999999999999 O 0.7277000000000000 -0.8006000000000001 0.1163999999999999 O 0.0045000000000000 0.8011999999999999 -0.3044000000000001 O -0.0831000000000001 0.5508000000000000 -0.2830000000000001 O 0.2140999999999999 0.6102000000000001 -0.3329000000000002 O 0.0049000000000001 0.6426000000000000 -0.5293000000000002 O 0.1717999999999999 1.0543000000000000 -0.4305000000000002 O 0.2723000000000000 1.3006000000000000 -0.3836000000000001 O -0.4955000000000001 -0.3012000000000000 -0.3044000000000001 O -0.5831000000000002 -0.0508000000000000 -0.2830000000000001 O -0.2859000000000002 -0.1102000000000000 -0.3329000000000002 O -0.4951000000000000 -0.1426000000000000 -0.5293000000000002 O -0.3282000000000002 -0.5543000000000000 -0.4305000000000002 O -0.2277000000000000 -0.8006000000000001 -0.3836000000000001 O 0.4955000000000001 0.8011999999999999 0.1956000000000000 O 0.5831000000000002 0.5508000000000000 0.2169999999999999 O 0.2859000000000002 0.6102000000000001 0.1670999999999999 O 0.4951000000000000 0.6426000000000000 -0.0293000000000001 O 0.3282000000000002 1.0543000000000000 0.0694999999999999 O 0.2277000000000000 1.3006000000000000 0.1163999999999999 O 0.0045000000000000 0.3012000000000000 0.8044000000000002 O -0.0831000000000001 0.0508000000000000 0.7830000000000001 O 0.2140999999999999 0.1102000000000000 0.8329000000000002 O 0.0049000000000001 0.1426000000000000 1.0293000000000003 O 0.1717999999999999 0.5543000000000000 0.9305000000000002 O 0.2723000000000000 0.8006000000000001 0.8836000000000002 O 0.9955000000000002 0.1988000000000000 0.3044000000000001 O 1.0831000000000002 0.4492000000000000 0.2830000000000001 O 0.7859000000000002 0.3898000000000000 0.3329000000000002 O 0.9951000000000000 0.3574000000000000 0.5293000000000002 O 0.8282000000000002 -0.0543000000000000 0.4305000000000002 O 0.7277000000000000 -0.3006000000000000 0.3836000000000001 Fe 0.1468000000000000 0.1269000000000000 0.1823000000000001 Fe1 -0.1468000000000000 0.3731000000000000 0.6823000000000001 Fe 0.6468000000000000 -0.1269000000000000 0.3177000000000000 Fe1 0.3532000000000000 0.6269000000000000 -0.1823000000000001 Fe -0.1468000000000000 -0.1269000000000000 -0.1823000000000001 Fe1 0.1468000000000000 0.6269000000000000 0.3177000000000000 Fe 0.3532000000000000 0.1269000000000000 0.6823000000000001 Fe1 0.6468000000000000 0.3731000000000000 0.1823000000000001 As 0.4646000000000001 0.1516000000000000 0.3636000000000002 As -0.4646000000000001 0.3484000000000000 0.8636000000000002 As 0.9646000000000002 -0.1516000000000000 0.1363999999999999 As 0.0353999999999999 0.6516000000000001 -0.3636000000000002 As -0.4646000000000001 -0.1516000000000000 -0.3636000000000002 As 0.4646000000000001 0.6516000000000001 0.1363999999999999 As 0.0353999999999999 0.1516000000000000 0.8636000000000002 As 0.9646000000000002 0.3484000000000000 0.3636000000000002 K_POINTS gamma The output file is Program PWSCF v.6.0 (svn rev. 13079) starts on 17Mar2017 at 8:21: 8 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 10 processors R & G space division: proc/nbgrp/npool/nimage = 10 Waiting for input... Reading input from standard input 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 ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 Fe 2.952 374.666 Fe1 2.952 374.666 O 2.536 24.284 H 1.892 4.857 As 3.326 567.896 gamma-point specific algorithms are used 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: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 833 833 208 59883 59883 7480 Max 836 836 210 59892 59892 7486 Sum 8355 8355 2091 598889 598889 74839 Title: geometry optimization of scorodite spin-polarized bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 6196.1673 (a.u.)^3 number of atoms/cell = 96 number of atomic types = 5 number of electrons = 488.00 number of Kohn-Sham states= 293 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0) nstep = 150 celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 8.937000 0.000000 0.000000 ) a(2) = ( 0.000000 10.278000 0.000000 ) a(3) = ( 0.000000 0.000000 9.996000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.111894 0.000000 0.000000 ) b(2) = ( 0.000000 0.097295 0.000000 ) b(3) = ( 0.000000 0.000000 0.100040 ) PseudoPot. # 1 for Fe read from file: /export/soft/shaofeng/pseudo/ncpp/Fe_00LDA_OP.ncpp MD5 check sum: d105913d3df1c460515ff904f80bf6fe Pseudo is Norm-conserving, Zval = 16.0 Generated by old ld1 code (numerical format) Using radial grid of 1160 points, 2 beta functions with: l(1) = 1 l(2) = 2 PseudoPot. # 2 for Fe read from file: /export/soft/shaofeng/pseudo/ncpp/Fe_00LDA_OP.ncpp MD5 check sum: d105913d3df1c460515ff904f80bf6fe Pseudo is Norm-conserving, Zval = 16.0 Generated by old ld1 code (numerical format) Using radial grid of 1160 points, 2 beta functions with: l(1) = 1 l(2) = 2 PseudoPot. # 3 for O read from file: /export/soft/shaofeng/pseudo/ncpp/O_00LDA_OP.ncpp MD5 check sum: 22ef4299c8c00f6acd2c8f40dd97b777 Pseudo is Norm-conserving, Zval = 6.0 Generated by old ld1 code (numerical format) Using radial grid of 1130 points, 1 beta functions with: l(1) = 1 PseudoPot. # 4 for H read from file: /export/soft/shaofeng/pseudo/ncpp/H_00LDA_OP.ncpp MD5 check sum: 544dd84d65d09735d9c3e39f71958d78 Pseudo is Norm-conserving, Zval = 1.0 Generated by old ld1 code (numerical format) Using radial grid of 1076 points, 0 beta functions with: PseudoPot. # 5 for As read from file: /export/soft/shaofeng/pseudo/ncpp/As.pz-hgh.UPF MD5 check sum: 19ccbb18ac7fdc8ac5652dbe56319a83 Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 atomic species valence mass pseudopotential Fe 16.00 55.84500 Fe( 1.00) Fe1 16.00 55.84500 Fe( 1.00) O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) As 5.00 74.92160 As( 1.00) Starting magnetic structure atomic species magnetization Fe 0.500 Fe1 -0.500 O 0.000 H 0.000 As 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 4.0000 0.0000 0.0000 0.0000 Fe1 2 4.0000 0.0000 0.0000 0.0000 4 Sym. Ops., with inversion, found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 3.3692490 4.8923280 3.9684120 ) 2 H tau( 2) = ( 2.6900370 5.4884520 5.0079960 ) 3 H tau( 3) = ( 1.4031090 8.7774120 2.9688120 ) 4 H tau( 4) = ( 2.7704700 8.3251800 4.1783280 ) 5 H tau( 5) = ( -3.3692490 0.2466720 8.9664120 ) 6 H tau( 6) = ( -2.6900370 -0.3494520 10.0059960 ) 7 H tau( 7) = ( -1.4031090 -3.6384120 7.9668120 ) 8 H tau( 8) = ( -2.7704700 -3.1861800 9.1763280 ) 9 H tau( 9) = ( 7.8377490 -4.8923280 1.0295880 ) 10 H tau( 10) = ( 7.1585370 -5.4884520 -0.0099960 ) 11 H tau( 11) = ( 5.8716090 -8.7774120 2.0291880 ) 12 H tau( 12) = ( 7.2389700 -8.3251800 0.8196720 ) 13 H tau( 13) = ( 1.0992510 10.0313280 -3.9684120 ) 14 H tau( 14) = ( 1.7784630 10.6274520 -5.0079960 ) 15 H tau( 15) = ( 3.0653910 13.9164120 -2.9688120 ) 16 H tau( 16) = ( 1.6980300 13.4641800 -4.1783280 ) 17 H tau( 17) = ( -3.3692490 -4.8923280 -3.9684120 ) 18 H tau( 18) = ( -2.6900370 -5.4884520 -5.0079960 ) 19 H tau( 19) = ( -1.4031090 -8.7774120 -2.9688120 ) 20 H tau( 20) = ( -2.7704700 -8.3251800 -4.1783280 ) 21 H tau( 21) = ( 3.3692490 10.0313280 1.0295880 ) 22 H tau( 22) = ( 2.6900370 10.6274520 -0.0099960 ) 23 H tau( 23) = ( 1.4031090 13.9164120 2.0291880 ) 24 H tau( 24) = ( 2.7704700 13.4641800 0.8196720 ) 25 H tau( 25) = ( 1.0992510 4.8923280 8.9664120 ) 26 H tau( 26) = ( 1.7784630 5.4884520 10.0059960 ) 27 H tau( 27) = ( 3.0653910 8.7774120 7.9668120 ) 28 H tau( 28) = ( 1.6980300 8.3251800 9.1763280 ) 29 H tau( 29) = ( 7.8377490 0.2466720 3.9684120 ) 30 H tau( 30) = ( 7.1585370 -0.3494520 5.0079960 ) 31 H tau( 31) = ( 5.8716090 -3.6384120 2.9688120 ) 32 H tau( 32) = ( 7.2389700 -3.1861800 4.1783280 ) 33 O tau( 33) = ( 4.4282835 3.0957336 3.0427824 ) 34 O tau( 34) = ( 5.2111647 0.5221224 2.8288680 ) 35 O tau( 35) = ( 2.5550883 1.1326356 3.3276684 ) 36 O tau( 36) = ( 4.4247087 1.4656428 5.2908828 ) 37 O tau( 37) = ( 2.9331234 5.6970954 4.3032780 ) 38 O tau( 38) = ( 2.0349549 8.2285668 3.8344656 ) 39 O tau( 39) = ( -4.4282835 2.0432664 8.0407824 ) 40 O tau( 40) = ( -5.2111647 4.6168776 7.8268680 ) 41 O tau( 41) = ( -2.5550883 4.0063644 8.3256684 ) 42 O tau( 42) = ( -4.4247087 3.6733572 10.2888828 ) 43 O tau( 43) = ( -2.9331234 -0.5580954 9.3012780 ) 44 O tau( 44) = ( -2.0349549 -3.0895668 8.8324656 ) 45 O tau( 45) = ( 8.8967835 -3.0957336 1.9552176 ) 46 O tau( 46) = ( 9.6796647 -0.5221224 2.1691320 ) 47 O tau( 47) = ( 7.0235883 -1.1326356 1.6703316 ) 48 O tau( 48) = ( 8.8932087 -1.4656428 -0.2928828 ) 49 O tau( 49) = ( 7.4016234 -5.6970954 0.6947220 ) 50 O tau( 50) = ( 6.5034549 -8.2285668 1.1635344 ) 51 O tau( 51) = ( 0.0402165 8.2347336 -3.0427824 ) 52 O tau( 52) = ( -0.7426647 5.6611224 -2.8288680 ) 53 O tau( 53) = ( 1.9134117 6.2716356 -3.3276684 ) 54 O tau( 54) = ( 0.0437913 6.6046428 -5.2908828 ) 55 O tau( 55) = ( 1.5353766 10.8360954 -4.3032780 ) 56 O tau( 56) = ( 2.4335451 13.3675668 -3.8344656 ) 57 O tau( 57) = ( -4.4282835 -3.0957336 -3.0427824 ) 58 O tau( 58) = ( -5.2111647 -0.5221224 -2.8288680 ) 59 O tau( 59) = ( -2.5550883 -1.1326356 -3.3276684 ) 60 O tau( 60) = ( -4.4247087 -1.4656428 -5.2908828 ) 61 O tau( 61) = ( -2.9331234 -5.6970954 -4.3032780 ) 62 O tau( 62) = ( -2.0349549 -8.2285668 -3.8344656 ) 63 O tau( 63) = ( 4.4282835 8.2347336 1.9552176 ) 64 O tau( 64) = ( 5.2111647 5.6611224 2.1691320 ) 65 O tau( 65) = ( 2.5550883 6.2716356 1.6703316 ) 66 O tau( 66) = ( 4.4247087 6.6046428 -0.2928828 ) 67 O tau( 67) = ( 2.9331234 10.8360954 0.6947220 ) 68 O tau( 68) = ( 2.0349549 13.3675668 1.1635344 ) 69 O tau( 69) = ( 0.0402165 3.0957336 8.0407824 ) 70 O tau( 70) = ( -0.7426647 0.5221224 7.8268680 ) 71 O tau( 71) = ( 1.9134117 1.1326356 8.3256684 ) 72 O tau( 72) = ( 0.0437913 1.4656428 10.2888828 ) 73 O tau( 73) = ( 1.5353766 5.6970954 9.3012780 ) 74 O tau( 74) = ( 2.4335451 8.2285668 8.8324656 ) 75 O tau( 75) = ( 8.8967835 2.0432664 3.0427824 ) 76 O tau( 76) = ( 9.6796647 4.6168776 2.8288680 ) 77 O tau( 77) = ( 7.0235883 4.0063644 3.3276684 ) 78 O tau( 78) = ( 8.8932087 3.6733572 5.2908828 ) 79 O tau( 79) = ( 7.4016234 -0.5580954 4.3032780 ) 80 O tau( 80) = ( 6.5034549 -3.0895668 3.8344656 ) 81 Fe tau( 81) = ( 1.3119516 1.3042782 1.8222708 ) 82 Fe1 tau( 82) = ( -1.3119516 3.8347218 6.8202708 ) 83 Fe tau( 83) = ( 5.7804516 -1.3042782 3.1757292 ) 84 Fe1 tau( 84) = ( 3.1565484 6.4432782 -1.8222708 ) 85 Fe tau( 85) = ( -1.3119516 -1.3042782 -1.8222708 ) 86 Fe1 tau( 86) = ( 1.3119516 6.4432782 3.1757292 ) 87 Fe tau( 87) = ( 3.1565484 1.3042782 6.8202708 ) 88 Fe1 tau( 88) = ( 5.7804516 3.8347218 1.8222708 ) 89 As tau( 89) = ( 4.1521302 1.5581448 3.6345456 ) 90 As tau( 90) = ( -4.1521302 3.5808552 8.6325456 ) 91 As tau( 91) = ( 8.6206302 -1.5581448 1.3634544 ) 92 As tau( 92) = ( 0.3163698 6.6971448 -3.6345456 ) 93 As tau( 93) = ( -4.1521302 -1.5581448 -3.6345456 ) 94 As tau( 94) = ( 4.1521302 6.6971448 1.3634544 ) 95 As tau( 95) = ( 0.3163698 1.5581448 8.6325456 ) 96 As tau( 96) = ( 8.6206302 3.5808552 3.6345456 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 299445 G-vectors FFT dimensions: ( 100, 120, 108) Estimated max dynamical RAM per process > 180.71Mb Estimated total allocated dynamical RAM > 1807.14Mb Generating pointlists ... new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1 new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2 new r_m : 0.3193 (alat units) 0.6034 (a.u.) for type 3 new r_m : 0.3193 (alat units) 0.6034 (a.u.) for type 4 new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 5 Initial potential from superposition of free atoms starting charge 463.99961, renormalised to 488.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 4.00000000 alpha( 1) = 0.00000000 U( 2) = 4.00000000 alpha( 2) = 0.00000000 atom 81 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 .................... iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 1.5 total cpu time spent up to now is 357.8 secs total energy = -3574.32866175 Ry Harris-Foulkes estimate = -3574.32866175 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.76 Bohr mag/cell iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.5 total cpu time spent up to now is 374.7 secs total energy = -3574.32866176 Ry Harris-Foulkes estimate = -3574.32866177 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.76 Bohr mag/cell iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-12, avg # of iterations = 1.5 total cpu time spent up to now is 392.6 secs total energy = -3574.32866236 Ry Harris-Foulkes estimate = -3574.32866177 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.76 Bohr mag/cell iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-12, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 0.2215 magn: -0.0004 constr: 0.0000 atom: 2 charge: 0.3887 magn: -0.0004 constr: 0.0000 atom: 3 charge: 0.1459 magn: 0.0006 constr: 0.0000 ........... atom: 93 charge: 0.0564 magn: 0.0004 constr: 0.0000 atom: 94 charge: 0.0564 magn: -0.0004 constr: 0.0000 atom: 95 charge: 0.0564 magn: 0.0004 constr: 0.0000 atom: 96 charge: 0.0564 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 413.1 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 4.00000000 alpha( 1) = 0.00000000 U( 2) = 4.00000000 alpha( 2) = 0.00000000 atom 81 Tr[ns(na)] (up, down, total) = 4.98183 0.96635 5.94818 spin 1 eigenvalues: 0.985 0.998 0.999 0.999 1.001 eigenvectors: 0.205 0.012 0.467 0.309 0.008 0.575 0.171 0.105 0.006 0.143 0.006 0.054 0.424 0.410 0.105 0.184 0.571 0.002 0.214 0.029 0.030 0.192 0.002 0.060 0.715 occupations: 0.996 0.005 0.000 -0.003 0.001 0.005 0.991 -0.001 0.005 -0.003 0.000 -0.001 0.999 0.000 0.001 -0.003 0.005 0.000 0.996 0.000 0.001 -0.003 0.001 0.000 1.000 spin 2 eigenvalues: 0.092 0.109 0.131 0.300 0.333 eigenvectors: 0.006 0.745 0.046 0.012 0.191 0.124 0.075 0.001 0.287 0.513 0.086 0.070 0.608 0.230 0.005 0.571 0.110 0.003 0.092 0.225 0.214 0.000 0.340 0.380 0.066 occupations: 0.155 -0.060 -0.021 0.051 -0.036 -0.060 0.277 -0.039 -0.050 -0.025 -0.021 -0.039 0.166 -0.038 0.048 0.051 -0.050 -0.038 0.167 -0.070 -0.036 -0.025 0.048 -0.070 0.200 atomic mag. moment = 4.015476 atom 82 Tr[ns(na)] (up, down, total) = 0.96635 4.98183 5.94818 spin 1 eigenvalues: 0.092 0.109 0.131 0.300 0.333 eigenvectors: 0.006 0.745 0.046 0.012 0.191 0.124 0.075 0.001 0.287 0.513 0.086 0.070 0.608 0.230 0.005 0.571 0.110 0.003 0.092 0.225 0.214 0.000 0.340 0.380 0.066 occupations: 0.155 0.060 0.021 0.051 -0.036 0.060 0.277 -0.039 0.050 0.025 0.021 -0.039 0.166 0.038 -0.048 0.051 0.050 0.038 0.167 -0.070 -0.036 0.025 -0.048 -0.070 0.200 spin 2 eigenvalues: 0.985 0.998 0.999 0.999 1.001 ................. -6.1506 -6.0100 -5.9746 -5.7537 -5.7489 -5.6929 -5.5830 -5.4915 -5.4638 -5.4261 -5.3641 -5.3519 -5.3515 -5.3329 -5.2918 -5.2795 -5.2782 -5.2718 -5.1972 -5.1310 -4.9251 -4.9128 -4.8267 -4.8149 -3.9884 -3.9601 -3.9176 -3.8239 -3.7443 -3.7323 -3.6190 -3.5331 -3.4503 -3.3435 -3.2390 -3.2152 -3.1793 -3.1334 -3.0571 -3.0071 -2.9992 -2.9942 -2.9576 -2.9506 -2.9240 -2.8794 -2.8003 -2.6721 -2.6093 -2.3990 -2.3176 -2.1578 -2.1345 -2.1299 -2.1180 -2.0880 -2.0019 -1.9958 -1.9670 -1.9442 -1.8988 -1.8461 -1.7678 -1.7658 -1.6268 -1.6204 -1.4648 -1.4644 -1.3709 -1.3146 -1.2969 -1.2893 -1.0651 -0.9563 -0.8390 -0.6356 -0.3698 -0.2651 -0.1795 -0.1209 -0.0979 -0.0824 -0.0816 0.0090 0.0106 0.2117 0.2135 0.2195 0.2258 0.3881 0.4109 0.4381 0.4452 0.5491 0.5774 0.5855 0.7251 0.7344 0.7866 0.7983 0.7984 0.8264 0.8884 0.9250 1.0197 1.0488 1.0646 1.1063 1.1142 1.1153 1.1215 1.1977 1.2414 1.2450 1.2483 1.2517 1.2550 1.3231 1.3756 1.4053 1.4274 1.4358 1.4941 1.5206 1.5743 1.6436 1.7523 1.7681 1.7780 1.8048 1.9017 1.9171 2.0213 2.0253 2.0305 2.0399 2.0630 2.1295 2.2009 2.2122 2.2299 2.2892 2.2938 2.3264 2.3487 2.3516 2.3573 2.3775 2.4053 2.4189 2.4447 2.5663 2.6084 2.6110 2.7082 2.7380 2.7565 2.7582 2.8471 2.8472 2.8887 2.9200 3.1226 3.1265 5.5252 5.5621 5.5840 5.5862 5.5908 5.6155 5.6449 5.6461 5.6554 5.6579 5.6796 5.6835 6.2028 6.2194 6.2727 6.3047 6.3640 6.3754 6.4399 6.4874 6.8382 8.3784 8.4746 8.7730 8.8824 8.9521 8.9907 9.5771 10.1566 10.2854 10.3246 10.4288 10.5018 10.5770 10.6200 10.6638 10.7170 10.7483 10.8761 10.8840 10.9615 11.0368 11.0472 11.1268 11.2449 11.3329 11.4499 11.5404 11.5712 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 37420 PWs) bands (ev): -84.1635 -84.1635 -84.1634 -84.1634 -79.6195 -79.6195 -79.6195 -79.6195 -52.4085 -52.4085 -52.4085 -52.4085 -52.3860 -52.3860 -52.3860 -52.3860 -52.3295 -52.3295 -52.3295 -52.3295 -47.6583 -47.6583 -47.6582 -47.6582 -47.6479 -47.6479 -47.6479 -47.6479 -47.6347 -47.6347 -47.6347 -47.6347 -17.8187 -17.7820 -17.7663 -17.7536 -17.7150 -17.6785 -17.6639 -17.6483 -16.6495 -16.5036 -16.4882 -16.4872 -16.4539 -16.4148 -16.3778 -16.3688 -15.6824 -15.6689 -15.5867 -15.5740 -15.5386 -15.5119 -15.4054 -15.3767 -14.5944 -14.4562 -14.4204 -14.3954 -14.3936 -14.2819 -14.2445 -14.2387 -13.9761 -13.9034 -13.8879 -13.8614 -13.8128 -13.7619 -13.7554 -13.7384 -13.7233 -13.6685 -13.6570 -13.6287 -13.5615 -13.5376 -13.5265 -13.5034 -6.1507 -6.0100 -5.9746 -5.7537 -5.7489 -5.6929 -5.5830 -5.4915 -5.4638 -5.4262 -5.3641 -5.3519 -5.3515 -5.3329 -5.2918 -5.2795 -5.2782 -5.2718 -5.1971 -5.1310 -4.9251 -4.9128 -4.8267 -4.8149 -3.9885 -3.9601 -3.9176 -3.8239 -3.7443 -3.7323 -3.6190 -3.5331 -3.4503 -3.3435 -3.2390 -3.2152 -3.1793 -3.1334 -3.0571 -3.0071 -2.9992 -2.9942 -2.9576 -2.9506 -2.9240 -2.8794 -2.8003 -2.6721 -2.6093 -2.3990 -2.3176 -2.1578 -2.1345 -2.1299 -2.1180 -2.0880 -2.0019 -1.9958 -1.9670 -1.9442 -1.8988 -1.8461 -1.7678 -1.7658 -1.6267 -1.6204 -1.4648 -1.4644 -1.3709 -1.3146 -1.2969 -1.2893 -1.0651 -0.9563 -0.8390 -0.6356 -0.3698 -0.2651 -0.1795 -0.1209 -0.0979 -0.0824 -0.0816 0.0090 0.0106 0.2117 0.2135 0.2195 0.2258 0.3881 0.4109 0.4381 0.4452 0.5491 0.5774 0.5855 0.7251 0.7344 0.7866 0.7983 0.7984 0.8264 0.8884 0.9250 1.0197 1.0488 1.0646 1.1063 1.1142 1.1153 1.1215 1.1977 1.2414 1.2450 1.2483 1.2517 1.2550 1.3231 1.3756 1.4053 1.4274 1.4358 1.4942 1.5205 1.5743 1.6436 1.7523 1.7681 1.7780 1.8048 1.9017 1.9171 2.0213 2.0253 2.0305 2.0399 2.0630 2.1295 2.2009 2.2122 2.2299 2.2892 2.2938 2.3264 2.3487 2.3516 2.3573 2.3775 2.4053 2.4189 2.4447 2.5663 2.6084 2.6110 2.7082 2.7380 2.7565 2.7582 2.8471 2.8472 2.8887 2.9199 3.1226 3.1264 5.5252 5.5621 5.5840 5.5863 5.5908 5.6155 5.6449 5.6462 5.6555 5.6579 5.6796 5.6836 6.2028 6.2194 6.2727 6.3047 6.3640 6.3754 6.4399 6.4874 6.8382 8.3784 8.4746 8.7730 8.8824 8.9521 8.9907 9.5771 10.1566 10.2854 10.3246 10.4288 10.5018 10.5770 10.6200 10.6639 10.7170 10.7483 10.8761 10.8840 10.9615 11.0368 11.0472 11.1268 11.2449 11.3329 11.4499 11.5404 11.5710 the Fermi energy is 3.2355 ev ! total energy = -3574.32866236 Ry Harris-Foulkes estimate = -3574.32866236 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2562.56041226 Ry hartree contribution = 1464.78176945 Ry xc contribution = -580.13791183 Ry ewald contribution = -1896.58030792 Ry Dispersion Correction = -0.75249209 Ry Hubbard energy = 0.87642701 Ry smearing contrib. (-TS) = 0.04426529 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.76 Bohr mag/cell convergence has been achieved in 20 iterations MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . ................ By the way, this error only appear for Norm-conserving pseudopotentials. Can anyone help me to solve this problem? Regards, Shaofeng -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China [email protected] www.iae.cas.cn -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China [email protected] www.iae.cas.cn
<<attachment: Shaofeng.vcf>>
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