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[求助]
pwscf结构优化报错问题求助
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我用pwscf进行结构优化老出错，可找不到原因不知道在如何该，请大神帮帮忙！非常感谢！我的输入文件和输出文件如下所示： 输入文件: &CONTROL calculation = 'relax' , outdir = '/share/home/sci_030/lx/2/Befdo' , pseudo_dir = '/share/home/sci_030/qe/espresso-5.0.1/pseudo' , prefix = 'Be(001)fd2.191' , etot_conv_thr = 1.0D-5 , forc_conv_thr = 1.0D-7 , tprnfor = .true. , / &SYSTEM ibrav = 14, A = 6.8568, B = 6.8568, C = 29.916, cosAB = 0.5, cosAC = 0, cosBC = 0, nat = 101, ntyp = 2, ecutwfc = 32 , ecutrho = 435 , input_dft = 'PBE' , occupations = 'smearing' , degauss = 0.007 , smearing = 'gaussian' , / &ELECTRONS electron_maxstep = 500, conv_thr = 1.0D-7 , mixing_beta = 0.7 , / &IONS ion_dynamics = 'bfgs' , / ATOMIC_SPECIES Be 9.01200 Be.pbe-n-kjpaw_psl.0.2.UPF H 1.00800 H.pbe-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS angstrom Be 2.285600000 1.319591775 1.791600000 Be 2.285600000 1.319591775 5.374800000 Be 2.285600000 1.319591775 8.958000000 Be 2.285600000 1.319591775 12.541200000 Be 2.285600000 1.319591775 16.124400000 Be 1.142800000 0.659795888 0.000000000 Be 1.142800000 0.659795888 3.583200000 Be 1.142800000 0.659795888 7.166400000 Be 1.142800000 0.659795888 10.749600000 Be 1.142800000 0.659795888 14.332800000 Be 1.142800000 0.659795888 17.916000000 Be 4.571200000 1.319591775 1.791600000 Be 4.571200000 1.319591775 5.374800000 Be 4.571200000 1.319591775 8.958000000 Be 4.571200000 1.319591775 12.541200000 Be 4.571200000 1.319591775 16.124400000 Be 3.428400000 0.659795888 0.000000000 Be 3.428400000 0.659795888 3.583200000 Be 3.428400000 0.659795888 7.166400000 Be 3.428400000 0.659795888 10.749600000 Be 3.428400000 0.659795888 14.332800000 Be 3.428400000 0.659795888 17.916000000 Be 6.856800000 1.319591775 1.791600000 Be 6.856800000 1.319591775 5.374800000 Be 6.856800000 1.319591775 8.958000000 Be 6.856800000 1.319591775 12.541200000 Be 6.856800000 1.319591775 16.124400000 Be 5.714000000 0.659795888 0.000000000 Be 5.714000000 0.659795888 3.583200000 Be 5.714000000 0.659795888 7.166400000 Be 5.714000000 0.659795888 10.749600000 Be 5.714000000 0.659795888 14.332800000 Be 5.714000000 0.659795888 17.916000000 Be 3.428400000 3.298979438 1.791600000 Be 3.428400000 3.298979438 5.374800000 Be 3.428400000 3.298979438 8.958000000 Be 3.428400000 3.298979438 12.541200000 Be 3.428400000 3.298979438 16.124400000 Be 2.285600000 2.639183551 0.000000000 Be 2.285600000 2.639183551 3.583200000 Be 2.285600000 2.639183551 7.166400000 Be 2.285600000 2.639183551 10.749600000 Be 2.285600000 2.639183551 14.332800000 Be 2.285600000 2.639183551 17.916000000 Be 5.714000000 3.298979438 1.791600000 Be 5.714000000 3.298979438 5.374800000 Be 5.714000000 3.298979438 8.958000000 Be 5.714000000 3.298979438 12.541200000 Be 5.714000000 3.298979438 16.124400000 Be 4.571200000 2.639183551 0.000000000 Be 4.571200000 2.639183551 3.583200000 Be 4.571200000 2.639183551 7.166400000 Be 4.571200000 2.639183551 10.749600000 Be 4.571200000 2.639183551 14.332800000 Be 4.571200000 2.639183551 17.916000000 Be 7.999600000 3.298979438 1.791600000 Be 7.999600000 3.298979438 5.374800000 Be 7.999600000 3.298979438 8.958000000 Be 7.999600000 3.298979438 12.541200000 Be 7.999600000 3.298979438 16.124400000 Be 6.856800000 2.639183551 0.000000000 Be 6.856800000 2.639183551 3.583200000 Be 6.856800000 2.639183551 7.166400000 Be 6.856800000 2.639183551 10.749600000 Be 6.856800000 2.639183551 14.332800000 Be 6.856800000 2.639183551 17.916000000 Be 4.571200000 5.278367101 1.791600000 Be 4.571200000 5.278367101 5.374800000 Be 4.571200000 5.278367101 8.958000000 Be 4.571200000 5.278367101 12.541200000 Be 4.571200000 5.278367101 16.124400000 Be 3.428400000 4.618571213 0.000000000 Be 3.428400000 4.618571213 3.583200000 Be 3.428400000 4.618571213 7.166400000 Be 3.428400000 4.618571213 10.749600000 Be 3.428400000 4.618571213 14.332800000 Be 3.428400000 4.618571213 17.916000000 Be 6.856800000 5.278367101 1.791600000 Be 6.856800000 5.278367101 5.374800000 Be 6.856800000 5.278367101 8.958000000 Be 6.856800000 5.278367101 12.541200000 Be 6.856800000 5.278367101 16.124400000 Be 5.714000000 4.618571213 0.000000000 Be 5.714000000 4.618571213 3.583200000 Be 5.714000000 4.618571213 7.166400000 Be 5.714000000 4.618571213 10.749600000 Be 5.714000000 4.618571213 14.332800000 Be 5.714000000 4.618571213 17.916000000 Be 9.142400000 5.278367101 1.791600000 Be 9.142400000 5.278367101 5.374800000 Be 9.142400000 5.278367101 8.958000000 Be 9.142400000 5.278367101 12.541200000 Be 9.142400000 5.278367101 16.124400000 Be 7.999600000 4.618571213 0.000000000 Be 7.999600000 4.618571213 3.583200000 Be 7.999600000 4.618571213 7.166400000 Be 7.999600000 4.618571213 10.749600000 Be 7.999600000 4.618571213 14.332800000 Be 7.999600000 4.618571213 17.916000000 H 3.420294697 1.988942348 20.414223397 H 3.427702781 1.979835399 19.665203241 K_POINTS automatic 6 6 6 1 1 1 输出文件为： Program PWSCF v.4.1.2 starts ... Today is 8Oct2015 at 5: 0:15 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... Program PWSCF v.4.1.2 starts ... Today is 8Oct2015 at 5: 0:15 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Program PWSCF v.4.1.2 starts ... Today is 8Oct2015 at 5: 0:15 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Program PWSCF v.4.1.2 starts ... Today is 8Oct2015 at 5: 0:15 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... !!! XC functional enforced from input : Exchange-correlation = PBE (1434) !!! Any further DFT definition will be discarded !!! Please, verify this is what you really want ! file Be.pbe-n-kjpaw_psl.0.2.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 =384 npp = 384 ncplane = 8100 Planes per process (smooth): nr3s=216 npps= 216 ncplanes= 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 384 5029 1259199 216 1483 201005 433 30973 bravais-lattice index = 14 lattice parameter (a_0) = 12.9575 a.u. unit-cell volume = 8220.0361 (a.u.)^3 number of atoms/cell = 101 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 435.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE (1434) nstep = 50 celldm(1)= 12.957474 celldm(2)= 1.000000 celldm(3)= 4.362968 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.362968 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.229202 ) PseudoPot. # 1 for Be read from file Be.pbe-n-kjpaw_psl.0.2.UPF Pseudo is Projector augmented-wave + core cor, Zval = 2.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1041 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 H read from file H.pbe-kjpaw_psl.0.1.UPF Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 2.00 9.01200 Be( 1.00) H 1.00 1.00800 H( 1.00) No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 Be tau( 1) = ( 0.3333333 0.1924501 0.2612881 ) 2 Be tau( 2) = ( 0.3333333 0.1924501 0.7838642 ) 3 Be tau( 3) = ( 0.3333333 0.1924501 1.3064403 ) 4 Be tau( 4) = ( 0.3333333 0.1924501 1.8290165 ) 5 Be tau( 5) = ( 0.3333333 0.1924501 2.3515926 ) 6 Be tau( 6) = ( 0.1666667 0.0962250 0.0000000 ) 7 Be tau( 7) = ( 0.1666667 0.0962250 0.5225761 ) 8 Be tau( 8) = ( 0.1666667 0.0962250 1.0451523 ) 9 Be tau( 9) = ( 0.1666667 0.0962250 1.5677284 ) 10 Be tau( 10) = ( 0.1666667 0.0962250 2.0903045 ) 11 Be tau( 11) = ( 0.1666667 0.0962250 2.6128806 ) 12 Be tau( 12) = ( 0.6666667 0.1924501 0.2612881 ) 13 Be tau( 13) = ( 0.6666667 0.1924501 0.7838642 ) 14 Be tau( 14) = ( 0.6666667 0.1924501 1.3064403 ) 15 Be tau( 15) = ( 0.6666667 0.1924501 1.8290165 ) 16 Be tau( 16) = ( 0.6666667 0.1924501 2.3515926 ) 17 Be tau( 17) = ( 0.5000000 0.0962250 0.0000000 ) 18 Be tau( 18) = ( 0.5000000 0.0962250 0.5225761 ) 19 Be tau( 19) = ( 0.5000000 0.0962250 1.0451523 ) 20 Be tau( 20) = ( 0.5000000 0.0962250 1.5677284 ) 21 Be tau( 21) = ( 0.5000000 0.0962250 2.0903045 ) 22 Be tau( 22) = ( 0.5000000 0.0962250 2.6128806 ) 23 Be tau( 23) = ( 1.0000000 0.1924501 0.2612881 ) 24 Be tau( 24) = ( 1.0000000 0.1924501 0.7838642 ) 25 Be tau( 25) = ( 1.0000000 0.1924501 1.3064403 ) 26 Be tau( 26) = ( 1.0000000 0.1924501 1.8290165 ) 27 Be tau( 27) = ( 1.0000000 0.1924501 2.3515926 ) 28 Be tau( 28) = ( 0.8333333 0.0962250 0.0000000 ) 29 Be tau( 29) = ( 0.8333333 0.0962250 0.5225761 ) 30 Be tau( 30) = ( 0.8333333 0.0962250 1.0451523 ) 31 Be tau( 31) = ( 0.8333333 0.0962250 1.5677284 ) 32 Be tau( 32) = ( 0.8333333 0.0962250 2.0903045 ) 33 Be tau( 33) = ( 0.8333333 0.0962250 2.6128806 ) 34 Be tau( 34) = ( 0.5000000 0.4811252 0.2612881 ) 35 Be tau( 35) = ( 0.5000000 0.4811252 0.7838642 ) 36 Be tau( 36) = ( 0.5000000 0.4811252 1.3064403 ) 37 Be tau( 37) = ( 0.5000000 0.4811252 1.8290165 ) 38 Be tau( 38) = ( 0.5000000 0.4811252 2.3515926 ) 39 Be tau( 39) = ( 0.3333333 0.3849002 0.0000000 ) 40 Be tau( 40) = ( 0.3333333 0.3849002 0.5225761 ) 41 Be tau( 41) = ( 0.3333333 0.3849002 1.0451523 ) 42 Be tau( 42) = ( 0.3333333 0.3849002 1.5677284 ) 43 Be tau( 43) = ( 0.3333333 0.3849002 2.0903045 ) 44 Be tau( 44) = ( 0.3333333 0.3849002 2.6128806 ) 45 Be tau( 45) = ( 0.8333333 0.4811252 0.2612881 ) 46 Be tau( 46) = ( 0.8333333 0.4811252 0.7838642 ) 47 Be tau( 47) = ( 0.8333333 0.4811252 1.3064403 ) 48 Be tau( 48) = ( 0.8333333 0.4811252 1.8290165 ) 49 Be tau( 49) = ( 0.8333333 0.4811252 2.3515926 ) 50 Be tau( 50) = ( 0.6666667 0.3849002 0.0000000 ) 51 Be tau( 51) = ( 0.6666667 0.3849002 0.5225761 ) 52 Be tau( 52) = ( 0.6666667 0.3849002 1.0451523 ) 53 Be tau( 53) = ( 0.6666667 0.3849002 1.5677284 ) 54 Be tau( 54) = ( 0.6666667 0.3849002 2.0903045 ) 55 Be tau( 55) = ( 0.6666667 0.3849002 2.6128806 ) 56 Be tau( 56) = ( 1.1666667 0.4811252 0.2612881 ) 57 Be tau( 57) = ( 1.1666667 0.4811252 0.7838642 ) 58 Be tau( 58) = ( 1.1666667 0.4811252 1.3064403 ) 59 Be tau( 59) = ( 1.1666667 0.4811252 1.8290165 ) 60 Be tau( 60) = ( 1.1666667 0.4811252 2.3515926 ) 61 Be tau( 61) = ( 1.0000000 0.3849002 0.0000000 ) 62 Be tau( 62) = ( 1.0000000 0.3849002 0.5225761 ) 63 Be tau( 63) = ( 1.0000000 0.3849002 1.0451523 ) 64 Be tau( 64) = ( 1.0000000 0.3849002 1.5677284 ) 65 Be tau( 65) = ( 1.0000000 0.3849002 2.0903045 ) 66 Be tau( 66) = ( 1.0000000 0.3849002 2.6128806 ) 67 Be tau( 67) = ( 0.6666667 0.7698004 0.2612881 ) 68 Be tau( 68) = ( 0.6666667 0.7698004 0.7838642 ) 69 Be tau( 69) = ( 0.6666667 0.7698004 1.3064403 ) 70 Be tau( 70) = ( 0.6666667 0.7698004 1.8290165 ) 71 Be tau( 71) = ( 0.6666667 0.7698004 2.3515926 ) 72 Be tau( 72) = ( 0.5000000 0.6735753 0.0000000 ) 73 Be tau( 73) = ( 0.5000000 0.6735753 0.5225761 ) 74 Be tau( 74) = ( 0.5000000 0.6735753 1.0451523 ) 75 Be tau( 75) = ( 0.5000000 0.6735753 1.5677284 ) 76 Be tau( 76) = ( 0.5000000 0.6735753 2.0903045 ) 77 Be tau( 77) = ( 0.5000000 0.6735753 2.6128806 ) 78 Be tau( 78) = ( 1.0000000 0.7698004 0.2612881 ) 79 Be tau( 79) = ( 1.0000000 0.7698004 0.7838642 ) 80 Be tau( 80) = ( 1.0000000 0.7698004 1.3064403 ) 81 Be tau( 81) = ( 1.0000000 0.7698004 1.8290165 ) 82 Be tau( 82) = ( 1.0000000 0.7698004 2.3515926 ) 83 Be tau( 83) = ( 0.8333333 0.6735753 0.0000000 ) 84 Be tau( 84) = ( 0.8333333 0.6735753 0.5225761 ) 85 Be tau( 85) = ( 0.8333333 0.6735753 1.0451523 ) 86 Be tau( 86) = ( 0.8333333 0.6735753 1.5677284 ) 87 Be tau( 87) = ( 0.8333333 0.6735753 2.0903045 ) 88 Be tau( 88) = ( 0.8333333 0.6735753 2.6128806 ) 89 Be tau( 89) = ( 1.3333333 0.7698004 0.2612881 ) 90 Be tau( 90) = ( 1.3333333 0.7698004 0.7838642 ) 91 Be tau( 91) = ( 1.3333333 0.7698004 1.3064403 ) 92 Be tau( 92) = ( 1.3333333 0.7698004 1.8290165 ) 93 Be tau( 93) = ( 1.3333333 0.7698004 2.3515926 ) 94 Be tau( 94) = ( 1.1666667 0.6735753 0.0000000 ) 95 Be tau( 95) = ( 1.1666667 0.6735753 0.5225761 ) 96 Be tau( 96) = ( 1.1666667 0.6735753 1.0451523 ) 97 Be tau( 97) = ( 1.1666667 0.6735753 1.5677284 ) 98 Be tau( 98) = ( 1.1666667 0.6735753 2.0903045 ) 99 Be tau( 99) = ( 1.1666667 0.6735753 2.6128806 ) 100 H tau(100) = ( 0.4988179 0.2900686 2.9772231 ) 101 H tau(101) = ( 0.4998983 0.2887404 2.8679855 ) number of k points= 216 gaussian broad. (Ry)= 0.0070 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0833333 0.0481125 0.0191001), wk = 0.0092593 k( 2) = ( 0.0833333 0.0481125 0.0573004), wk = 0.0092593 k( 3) = ( 0.0833333 0.0481125 0.0955007), wk = 0.0092593 k( 4) = ( 0.0833333 0.2405626 0.0191001), wk = 0.0092593 k( 5) = ( 0.0833333 0.2405626 0.0573004), wk = 0.0092593 k( 6) = ( 0.0833333 0.2405626 0.0955007), wk = 0.0092593 k( 7) = ( 0.0833333 0.4330127 0.0191001), wk = 0.0092593 k( 8) = ( 0.0833333 0.4330127 0.0573004), wk = 0.0092593 k( 9) = ( 0.0833333 0.4330127 0.0955007), wk = 0.0092593 k( 10) = ( 0.0833333 -0.5292377 0.0191001), wk = 0.0092593 k( 11) = ( 0.0833333 -0.5292377 0.0573004), wk = 0.0092593 k( 12) = ( 0.0833333 -0.5292377 0.0955007), wk = 0.0092593 k( 13) = ( 0.0833333 -0.3367877 0.0191001), wk = 0.0092593 k( 14) = ( 0.0833333 -0.3367877 0.0573004), wk = 0.0092593 k( 15) = ( 0.0833333 -0.3367877 0.0955007), wk = 0.0092593 k( 16) = ( 0.0833333 -0.1443376 0.0191001), wk = 0.0092593 k( 17) = ( 0.0833333 -0.1443376 0.0573004), wk = 0.0092593 k( 18) = ( 0.0833333 -0.1443376 0.0955007), wk = 0.0092593 k( 19) = ( 0.2500000 -0.0481125 0.0191001), wk = 0.0092593 k( 20) = ( 0.2500000 -0.0481125 0.0573004), wk = 0.0092593 k( 21) = ( 0.2500000 -0.0481125 0.0955007), wk = 0.0092593 k( 22) = ( 0.2500000 0.1443376 0.0191001), wk = 0.0092593 k( 23) = ( 0.2500000 0.1443376 0.0573004), wk = 0.0092593 k( 24) = ( 0.2500000 0.1443376 0.0955007), wk = 0.0092593 k( 25) = ( 0.2500000 0.3367877 0.0191001), wk = 0.0092593 k( 26) = ( 0.2500000 0.3367877 0.0573004), wk = 0.0092593 k( 27) = ( 0.2500000 0.3367877 0.0955007), wk = 0.0092593 k( 28) = ( 0.2500000 -0.6254628 0.0191001), wk = 0.0092593 k( 29) = ( 0.2500000 -0.6254628 0.0573004), wk = 0.0092593 k( 30) = ( 0.2500000 -0.6254628 0.0955007), wk = 0.0092593 k( 31) = ( 0.2500000 -0.4330127 0.0191001), wk = 0.0092593 k( 32) = ( 0.2500000 -0.4330127 0.0573004), wk = 0.0092593 k( 33) = ( 0.2500000 -0.4330127 0.0955007), wk = 0.0092593 k( 34) = ( 0.2500000 -0.2405626 0.0191001), wk = 0.0092593 k( 35) = ( 0.2500000 -0.2405626 0.0573004), wk = 0.0092593 k( 36) = ( 0.2500000 -0.2405626 0.0955007), wk = 0.0092593 k( 37) = ( 0.4166667 -0.1443376 0.0191001), wk = 0.0092593 k( 38) = ( 0.4166667 -0.1443376 0.0573004), wk = 0.0092593 k( 39) = ( 0.4166667 -0.1443376 0.0955007), wk = 0.0092593 k( 40) = ( 0.4166667 0.0481125 0.0191001), wk = 0.0092593 k( 41) = ( 0.4166667 0.0481125 0.0573004), wk = 0.0092593 k( 42) = ( 0.4166667 0.0481125 0.0955007), wk = 0.0092593 k( 43) = ( 0.4166667 0.2405626 0.0191001), wk = 0.0092593 k( 44) = ( 0.4166667 0.2405626 0.0573004), wk = 0.0092593 k( 45) = ( 0.4166667 0.2405626 0.0955007), wk = 0.0092593 k( 46) = ( 0.4166667 -0.7216878 0.0191001), wk = 0.0092593 k( 47) = ( 0.4166667 -0.7216878 0.0573004), wk = 0.0092593 k( 48) = ( 0.4166667 -0.7216878 0.0955007), wk = 0.0092593 k( 49) = ( 0.4166667 -0.5292377 0.0191001), wk = 0.0092593 k( 50) = ( 0.4166667 -0.5292377 0.0573004), wk = 0.0092593 k( 51) = ( 0.4166667 -0.5292377 0.0955007), wk = 0.0092593 k( 52) = ( 0.4166667 -0.3367877 0.0191001), wk = 0.0092593 k( 53) = ( 0.4166667 -0.3367877 0.0573004), wk = 0.0092593 k( 54) = ( 0.4166667 -0.3367877 0.0955007), wk = 0.0092593 k( 55) = ( -0.0833333 -0.0481125 0.0191001), wk = 0.0092593 k( 56) = ( -0.0833333 0.0481125 -0.0191001), wk = 0.0092593 k( 57) = ( 0.0833333 -0.0481125 -0.0191001), wk = 0.0092593 k( 58) = ( -0.0833333 -0.0481125 0.0573004), wk = 0.0092593 k( 59) = ( -0.0833333 0.0481125 -0.0573004), wk = 0.0092593 k( 60) = ( 0.0833333 -0.0481125 -0.0573004), wk = 0.0092593 k( 61) = ( -0.0833333 -0.0481125 0.0955007), wk = 0.0092593 k( 62) = ( -0.0833333 0.0481125 -0.0955007), wk = 0.0092593 k( 63) = ( 0.0833333 -0.0481125 -0.0955007), wk = 0.0092593 k( 64) = ( -0.0833333 -0.2405626 0.0191001), wk = 0.0092593 k( 65) = ( -0.0833333 0.2405626 -0.0191001), wk = 0.0092593 k( 66) = ( 0.0833333 -0.2405626 -0.0191001), wk = 0.0092593 k( 67) = ( -0.0833333 -0.2405626 0.0573004), wk = 0.0092593 k( 68) = ( -0.0833333 0.2405626 -0.0573004), wk = 0.0092593 k( 69) = ( 0.0833333 -0.2405626 -0.0573004), wk = 0.0092593 k( 70) = ( -0.0833333 -0.2405626 0.0955007), wk = 0.0092593 k( 71) = ( -0.0833333 0.2405626 -0.0955007), wk = 0.0092593 k( 72) = ( 0.0833333 -0.2405626 -0.0955007), wk = 0.0092593 k( 73) = ( -0.0833333 -0.4330127 0.0191001), wk = 0.0092593 k( 74) = ( -0.0833333 0.4330127 -0.0191001), wk = 0.0092593 k( 75) = ( 0.0833333 -0.4330127 -0.0191001), wk = 0.0092593 k( 76) = ( -0.0833333 -0.4330127 0.0573004), wk = 0.0092593 k( 77) = ( -0.0833333 0.4330127 -0.0573004), wk = 0.0092593 k( 78) = ( 0.0833333 -0.4330127 -0.0573004), wk = 0.0092593 k( 79) = ( -0.0833333 -0.4330127 0.0955007), wk = 0.0092593 k( 80) = ( -0.0833333 0.4330127 -0.0955007), wk = 0.0092593 k( 81) = ( 0.0833333 -0.4330127 -0.0955007), wk = 0.0092593 k( 82) = ( -0.0833333 0.5292377 0.0191001), wk = 0.0092593 k( 83) = ( -0.0833333 -0.5292377 -0.0191001), wk = 0.0092593 k( 84) = ( 0.0833333 0.5292377 -0.0191001), wk = 0.0092593 k( 85) = ( -0.0833333 0.5292377 0.0573004), wk = 0.0092593 k( 86) = ( -0.0833333 -0.5292377 -0.0573004), wk = 0.0092593 k( 87) = ( 0.0833333 0.5292377 -0.0573004), wk = 0.0092593 k( 88) = ( -0.0833333 0.5292377 0.0955007), wk = 0.0092593 k( 89) = ( -0.0833333 -0.5292377 -0.0955007), wk = 0.0092593 k( 90) = ( 0.0833333 0.5292377 -0.0955007), wk = 0.0092593 k( 91) = ( -0.0833333 0.3367877 0.0191001), wk = 0.0092593 k( 92) = ( -0.0833333 -0.3367877 -0.0191001), wk = 0.0092593 k( 93) = ( 0.0833333 0.3367877 -0.0191001), wk = 0.0092593 k( 94) = ( -0.0833333 0.3367877 0.0573004), wk = 0.0092593 k( 95) = ( -0.0833333 -0.3367877 -0.0573004), wk = 0.0092593 k( 96) = ( 0.0833333 0.3367877 -0.0573004), wk = 0.0092593 k( 97) = ( -0.0833333 0.3367877 0.0955007), wk = 0.0092593 k( 98) = ( -0.0833333 -0.3367877 -0.0955007), wk = 0.0092593 k( 99) = ( 0.0833333 0.3367877 -0.0955007), wk = 0.0092593 k( 100) = ( -0.0833333 0.1443376 0.0191001), wk = 0.0092593 k( 101) = ( -0.0833333 -0.1443376 -0.0191001), wk = 0.0092593 k( 102) = ( 0.0833333 0.1443376 -0.0191001), wk = 0.0092593 k( 103) = ( -0.0833333 0.1443376 0.0573004), wk = 0.0092593 k( 104) = ( -0.0833333 -0.1443376 -0.0573004), wk = 0.0092593 k( 105) = ( 0.0833333 0.1443376 -0.0573004), wk = 0.0092593 k( 106) = ( -0.0833333 0.1443376 0.0955007), wk = 0.0092593 k( 107) = ( -0.0833333 -0.1443376 -0.0955007), wk = 0.0092593 k( 108) = ( 0.0833333 0.1443376 -0.0955007), wk = 0.0092593 k( 109) = ( -0.2500000 0.0481125 0.0191001), wk = 0.0092593 k( 110) = ( -0.2500000 -0.0481125 -0.0191001), wk = 0.0092593 k( 111) = ( 0.2500000 0.0481125 -0.0191001), wk = 0.0092593 k( 112) = ( -0.2500000 0.0481125 0.0573004), wk = 0.0092593 k( 113) = ( -0.2500000 -0.0481125 -0.0573004), wk = 0.0092593 k( 114) = ( 0.2500000 0.0481125 -0.0573004), wk = 0.0092593 k( 115) = ( -0.2500000 0.0481125 0.0955007), wk = 0.0092593 k( 116) = ( -0.2500000 -0.0481125 -0.0955007), wk = 0.0092593 k( 117) = ( 0.2500000 0.0481125 -0.0955007), wk = 0.0092593 k( 118) = ( -0.2500000 -0.1443376 0.0191001), wk = 0.0092593 k( 119) = ( -0.2500000 0.1443376 -0.0191001), wk = 0.0092593 k( 120) = ( 0.2500000 -0.1443376 -0.0191001), wk = 0.0092593 k( 121) = ( -0.2500000 -0.1443376 0.0573004), wk = 0.0092593 k( 122) = ( -0.2500000 0.1443376 -0.0573004), wk = 0.0092593 k( 123) = ( 0.2500000 -0.1443376 -0.0573004), wk = 0.0092593 k( 124) = ( -0.2500000 -0.1443376 0.0955007), wk = 0.0092593 k( 125) = ( -0.2500000 0.1443376 -0.0955007), wk = 0.0092593 k( 126) = ( 0.2500000 -0.1443376 -0.0955007), wk = 0.0092593 k( 127) = ( -0.2500000 -0.3367877 0.0191001), wk = 0.0092593 k( 128) = ( -0.2500000 0.3367877 -0.0191001), wk = 0.0092593 k( 129) = ( 0.2500000 -0.3367877 -0.0191001), wk = 0.0092593 k( 130) = ( -0.2500000 -0.3367877 0.0573004), wk = 0.0092593 k( 131) = ( -0.2500000 0.3367877 -0.0573004), wk = 0.0092593 k( 132) = ( 0.2500000 -0.3367877 -0.0573004), wk = 0.0092593 k( 133) = ( -0.2500000 -0.3367877 0.0955007), wk = 0.0092593 k( 134) = ( -0.2500000 0.3367877 -0.0955007), wk = 0.0092593 k( 135) = ( 0.2500000 -0.3367877 -0.0955007), wk = 0.0092593 k( 136) = ( -0.2500000 0.6254628 0.0191001), wk = 0.0092593 k( 137) = ( -0.2500000 -0.6254628 -0.0191001), wk = 0.0092593 k( 138) = ( 0.2500000 0.6254628 -0.0191001), wk = 0.0092593 k( 139) = ( -0.2500000 0.6254628 0.0573004), wk = 0.0092593 k( 140) = ( -0.2500000 -0.6254628 -0.0573004), wk = 0.0092593 k( 141) = ( 0.2500000 0.6254628 -0.0573004), wk = 0.0092593 k( 142) = ( -0.2500000 0.6254628 0.0955007), wk = 0.0092593 k( 143) = ( -0.2500000 -0.6254628 -0.0955007), wk = 0.0092593 k( 144) = ( 0.2500000 0.6254628 -0.0955007), wk = 0.0092593 k( 145) = ( -0.2500000 0.4330127 0.0191001), wk = 0.0092593 k( 146) = ( -0.2500000 -0.4330127 -0.0191001), wk = 0.0092593 k( 147) = ( 0.2500000 0.4330127 -0.0191001), wk = 0.0092593 k( 148) = ( -0.2500000 0.4330127 0.0573004), wk = 0.0092593 k( 149) = ( -0.2500000 -0.4330127 -0.0573004), wk = 0.0092593 k( 150) = ( 0.2500000 0.4330127 -0.0573004), wk = 0.0092593 k( 151) = ( -0.2500000 0.4330127 0.0955007), wk = 0.0092593 k( 152) = ( -0.2500000 -0.4330127 -0.0955007), wk = 0.0092593 k( 153) = ( 0.2500000 0.4330127 -0.0955007), wk = 0.0092593 k( 154) = ( -0.2500000 0.2405626 0.0191001), wk = 0.0092593 k( 155) = ( -0.2500000 -0.2405626 -0.0191001), wk = 0.0092593 k( 156) = ( 0.2500000 0.2405626 -0.0191001), wk = 0.0092593 k( 157) = ( -0.2500000 0.2405626 0.0573004), wk = 0.0092593 k( 158) = ( -0.2500000 -0.2405626 -0.0573004), wk = 0.0092593 k( 159) = ( 0.2500000 0.2405626 -0.0573004), wk = 0.0092593 k( 160) = ( -0.2500000 0.2405626 0.0955007), wk = 0.0092593 k( 161) = ( -0.2500000 -0.2405626 -0.0955007), wk = 0.0092593 k( 162) = ( 0.2500000 0.2405626 -0.0955007), wk = 0.0092593 k( 163) = ( -0.4166667 0.1443376 0.0191001), wk = 0.0092593 k( 164) = ( -0.4166667 -0.1443376 -0.0191001), wk = 0.0092593 k( 165) = ( 0.4166667 0.1443376 -0.0191001), wk = 0.0092593 k( 166) = ( -0.4166667 0.1443376 0.0573004), wk = 0.0092593 k( 167) = ( -0.4166667 -0.1443376 -0.0573004), wk = 0.0092593 k( 168) = ( 0.4166667 0.1443376 -0.0573004), wk = 0.0092593 k( 169) = ( -0.4166667 0.1443376 0.0955007), wk = 0.0092593 k( 170) = ( -0.4166667 -0.1443376 -0.0955007), wk = 0.0092593 k( 171) = ( 0.4166667 0.1443376 -0.0955007), wk = 0.0092593 k( 172) = ( -0.4166667 -0.0481125 0.0191001), wk = 0.0092593 k( 173) = ( -0.4166667 0.0481125 -0.0191001), wk = 0.0092593 k( 174) = ( 0.4166667 -0.0481125 -0.0191001), wk = 0.0092593 k( 175) = ( -0.4166667 -0.0481125 0.0573004), wk = 0.0092593 k( 176) = ( -0.4166667 0.0481125 -0.0573004), wk = 0.0092593 k( 177) = ( 0.4166667 -0.0481125 -0.0573004), wk = 0.0092593 k( 178) = ( -0.4166667 -0.0481125 0.0955007), wk = 0.0092593 k( 179) = ( -0.4166667 0.0481125 -0.0955007), wk = 0.0092593 k( 180) = ( 0.4166667 -0.0481125 -0.0955007), wk = 0.0092593 k( 181) = ( -0.4166667 -0.2405626 0.0191001), wk = 0.0092593 k( 182) = ( -0.4166667 0.2405626 -0.0191001), wk = 0.0092593 k( 183) = ( 0.4166667 -0.2405626 -0.0191001), wk = 0.0092593 k( 184) = ( -0.4166667 -0.2405626 0.0573004), wk = 0.0092593 k( 185) = ( -0.4166667 0.2405626 -0.0573004), wk = 0.0092593 k( 186) = ( 0.4166667 -0.2405626 -0.0573004), wk = 0.0092593 k( 187) = ( -0.4166667 -0.2405626 0.0955007), wk = 0.0092593 k( 188) = ( -0.4166667 0.2405626 -0.0955007), wk = 0.0092593 k( 189) = ( 0.4166667 -0.2405626 -0.0955007), wk = 0.0092593 k( 190) = ( -0.4166667 0.7216878 0.0191001), wk = 0.0092593 k( 191) = ( -0.4166667 -0.7216878 -0.0191001), wk = 0.0092593 k( 192) = ( 0.4166667 0.7216878 -0.0191001), wk = 0.0092593 k( 193) = ( -0.4166667 0.7216878 0.0573004), wk = 0.0092593 k( 194) = ( -0.4166667 -0.7216878 -0.0573004), wk = 0.0092593 k( 195) = ( 0.4166667 0.7216878 -0.0573004), wk = 0.0092593 k( 196) = ( -0.4166667 0.7216878 0.0955007), wk = 0.0092593 k( 197) = ( -0.4166667 -0.7216878 -0.0955007), wk = 0.0092593 k( 198) = ( 0.4166667 0.7216878 -0.0955007), wk = 0.0092593 k( 199) = ( -0.4166667 0.5292377 0.0191001), wk = 0.0092593 k( 200) = ( -0.4166667 -0.5292377 -0.0191001), wk = 0.0092593 k( 201) = ( 0.4166667 0.5292377 -0.0191001), wk = 0.0092593 k( 202) = ( -0.4166667 0.5292377 0.0573004), wk = 0.0092593 k( 203) = ( -0.4166667 -0.5292377 -0.0573004), wk = 0.0092593 k( 204) = ( 0.4166667 0.5292377 -0.0573004), wk = 0.0092593 k( 205) = ( -0.4166667 0.5292377 0.0955007), wk = 0.0092593 k( 206) = ( -0.4166667 -0.5292377 -0.0955007), wk = 0.0092593 k( 207) = ( 0.4166667 0.5292377 -0.0955007), wk = 0.0092593 k( 208) = ( -0.4166667 0.3367877 0.0191001), wk = 0.0092593 k( 209) = ( -0.4166667 -0.3367877 -0.0191001), wk = 0.0092593 k( 210) = ( 0.4166667 0.3367877 -0.0191001), wk = 0.0092593 k( 211) = ( -0.4166667 0.3367877 0.0573004), wk = 0.0092593 k( 212) = ( -0.4166667 -0.3367877 -0.0573004), wk = 0.0092593 k( 213) = ( 0.4166667 0.3367877 -0.0573004), wk = 0.0092593 k( 214) = ( -0.4166667 0.3367877 0.0955007), wk = 0.0092593 k( 215) = ( -0.4166667 -0.3367877 -0.0955007), wk = 0.0092593 k( 216) = ( 0.4166667 0.3367877 -0.0955007), wk = 0.0092593 G cutoff = 1849.9936 (1259199 G-vectors) FFT grid: ( 90, 90,384) G cutoff = 544.3659 ( 201005 G-vectors) smooth grid: ( 48, 48,216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 46.08 Mb ( 25168, 120) NL pseudopotentials 305.69 Mb ( 25168, 796) Each V/rho on FFT grid 47.46 Mb (3110400) Each G-vector array 9.61 Mb (1259199) G-vector shells 0.37 Mb ( 48124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 184.34 Mb ( 25168, 480) Each subspace H/S matrix 3.52 Mb ( 480, 480) Each <psi_i|beta_j> matrix 1.46 Mb ( 796, 120) Arrays for rho mixing 379.69 Mb (3110400, 8) Initial potential from superposition of free atoms starting charge 199.98465, renormalised to 200.00000 negative rho (up, down): 0.804E-06 0.000E+00 Starting wfc are 398 atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 22115.31 secs Self-consistent Calculation 后半部分见上传文件 |
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