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forward0418新虫 (小有名气)
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[求助]
pw.x做结构优化时出现错误
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Program PWSCF v.6.0 (svn rev. 13079) starts on 2Dec2016 at 20:11:17 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 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized 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) Message from routine setup: no reason to have ecutrho>4*ecutwfc Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 426 42 13 25988 818 147 Max 427 43 14 25991 823 151 Sum 6829 673 211 415843 13121 2387 bravais-lattice index = 0 lattice parameter (alat) = 5.5634 a.u. unit-cell volume = 136.0532 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 45 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 3200.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 200 celldm(1)= 5.563354 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) = ( 0.866025 -0.500000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.912364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.154701 0.000000 0.000000 ) b(2) = ( 0.577350 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.096054 ) PseudoPot. # 1 for H read from file: /export/home/xiaowei/qe/qe-6.0/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for Te read from file: /export/home/xiaowei/qe/qe-6.0/pseudo/Te.pz-bhs.UPF MD5 check sum: 87560690dccd3e81d8bb9f95d5f45b56 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 603 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) Te 6.00 127.60000 Te( 1.00) cell mass = 0.00700 AMU/(a.u.)^2 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.2886751 0.5000000 0.6012479 ) 2 H tau( 2) = ( -0.2886751 -0.5000000 0.6012479 ) 3 H tau( 3) = ( 0.5773503 -0.0000000 -0.6012479 ) 4 H tau( 4) = ( -0.5773503 0.0000000 -0.6012479 ) 5 Te tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 415843 G-vectors FFT dimensions: ( 108, 108, 96) Smooth grid: 13121 G-vectors FFT dimensions: ( 32, 32, 30) Estimated max dynamical RAM per process > 56.37Mb Estimated total allocated dynamical RAM > 901.90Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.000295 starting charge 9.99971, renormalised to 10.00000 negative rho (up, down): 2.951E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs + 37 random wfc total cpu time spent up to now is 16.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 negative rho (up, down): 3.406E-05 0.000E+00 total cpu time spent up to now is 146.8 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8442 ev total energy = -20.26772423 Ry Harris-Foulkes estimate = -20.30160784 Ry estimated scf accuracy < 0.17118401 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 1.0 negative rho (up, down): 2.570E-06 0.000E+00 total cpu time spent up to now is 191.9 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.7817 ev total energy = -20.30397009 Ry Harris-Foulkes estimate = -20.29981696 Ry estimated scf accuracy < 0.00331297 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 3.1 total cpu time spent up to now is 258.9 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8016 ev total energy = -20.30496156 Ry Harris-Foulkes estimate = -20.30444827 Ry estimated scf accuracy < 0.00012379 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.5 total cpu time spent up to now is 308.7 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8071 ev total energy = -20.30501384 Ry Harris-Foulkes estimate = -20.30496551 Ry estimated scf accuracy < 0.00000054 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 353.1 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8074 ev total energy = -20.30501825 Ry Harris-Foulkes estimate = -20.30501390 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 397.8 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8074 ev total energy = -20.30501864 Ry Harris-Foulkes estimate = -20.30501825 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-12, avg # of iterations = 1.0 total cpu time spent up to now is 442.0 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8074 ev total energy = -20.30501868 Ry Harris-Foulkes estimate = -20.30501864 Ry estimated scf accuracy < 1.3E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-13, avg # of iterations = 1.0 total cpu time spent up to now is 494.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.8074 ev ! total energy = -20.30501868 Ry Harris-Foulkes estimate = -20.30501868 Ry estimated scf accuracy < 1.9E-13 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00772995 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00772995 atom 3 type 1 force = 0.00000000 -0.00000000 0.00772995 atom 4 type 1 force = -0.00000000 0.00000000 0.00772995 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.015460 Total SCF correction = 0.000003 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2176.61 0.01498801 0.00000000 -0.00000000 2204.81 0.00 -0.00 -0.00000000 0.01498801 -0.00000000 -0.00 2204.81 -0.00 0.00000000 0.00000000 0.01441279 0.00 0.00 2120.19 Wentzcovitch Damped Cell Dynamics Minimization: convergence thresholds EPSE = 1.00E-06 EPSF = 1.00E-05 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 1.014191476 -0.585543722 -0.000000000 -0.000000000 1.171087443 0.000000000 -0.000000000 0.000000000 1.003968270 new unit-cell volume = 205.3238 (a.u.)^3 new positions in cryst coord H 0.333333333 0.666666667 0.480774330 H -0.333333333 -0.666666667 0.480774330 H 0.666666667 0.333333333 -0.480774330 H -0.666666667 -0.333333333 -0.480774330 Te -0.000000000 0.000000000 0.000000000 new positions in cart coord (alat unit) H 0.338063825 0.585543722 0.482682172 H -0.338063825 -0.585543722 0.482682172 H 0.676127651 -0.000000000 -0.482682172 H -0.676127651 0.000000000 -0.482682172 Te -0.000000000 0.000000000 0.000000000 Ekin = 0.00000000 Ry T = 0.0 K Etot = -18.45527625 new unit-cell volume = 205.32380 a.u.^3 ( 30.42585 Ang^3 ) CELL_PARAMETERS (angstrom) 2.985779705 -1.723840717 -0.000000000 -0.000000000 3.447681433 0.000000000 -0.000000000 0.000000000 2.955682586 ATOMIC_POSITIONS (crystal) H 0.333333333 0.666666667 0.480774330 H -0.333333333 -0.666666667 0.480774330 H 0.666666667 0.333333333 -0.480774330 H -0.666666667 -0.333333333 -0.480774330 Te -0.000000000 0.000000000 0.000000000 Writing output data file pwscf.save Check: negative starting charge= -0.000295 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000480 negative rho (up, down): 7.261E-04 0.000E+00 extrapolated charge 13.37362, renormalised to 10.00000 total cpu time spent up to now is 499.3 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.6 negative rho (up, down): 2.930E-05 0.000E+00 total cpu time spent up to now is 646.5 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.8061 ev total energy = -8.19820811 Ry Harris-Foulkes estimate = -11.07448857 Ry estimated scf accuracy < 1.05327551 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 5.241E-07 0.000E+00 total cpu time spent up to now is 691.4 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.5704 ev total energy = -8.22843500 Ry Harris-Foulkes estimate = -8.24145511 Ry estimated scf accuracy < 0.03074277 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.1 total cpu time spent up to now is 737.7 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.6846 ev total energy = -8.23260294 Ry Harris-Foulkes estimate = -8.23259408 Ry estimated scf accuracy < 0.00056990 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-06, avg # of iterations = 3.3 total cpu time spent up to now is 808.7 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.7016 ev total energy = -8.23275502 Ry Harris-Foulkes estimate = -8.23274054 Ry estimated scf accuracy < 0.00003909 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 854.7 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.7013 ev total energy = -8.23276384 Ry Harris-Foulkes estimate = -8.23276072 Ry estimated scf accuracy < 0.00000055 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 908.3 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.7015 ev total energy = -8.23276414 Ry Harris-Foulkes estimate = -8.23276387 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 961.9 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.7015 ev total energy = -8.23276417 Ry Harris-Foulkes estimate = -8.23276414 Ry estimated scf accuracy < 5.9E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-13, avg # of iterations = 1.2 total cpu time spent up to now is 1010.1 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.7015 ev total energy = -8.23276417 Ry Harris-Foulkes estimate = -8.23276417 Ry estimated scf accuracy < 4.9E-11 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1054.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.7015 ev ! total energy = -8.23276417 Ry Harris-Foulkes estimate = -8.23276417 Ry estimated scf accuracy < 2.0E-13 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 -42.29912514 atom 2 type 1 force = -0.00000000 -0.00000000 -42.29912514 atom 3 type 1 force = -0.00000000 0.00000000 42.29912514 atom 4 type 1 force = 0.00000000 0.00000000 42.29912514 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 84.598250 Total SCF correction = 0.000003 entering subroutine stress ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- total stress (Ry/bohr**3) (kbar) P= 4637.11 0.00169337 -0.00000000 0.00000000 249.10 -0.00 0.00 0.00000000 0.00169337 -0.00000000 0.00 249.10 -0.00 0.00000000 -0.00000000 0.09118058 0.00 -0.00 13413.12 Entering Dynamics; it = 2 time = 0.01936 pico-seconds new lattice vectors (alat unit) : NaN NaN NaN NaN NaN NaN NaN NaN NaN new unit-cell volume = NaN (a.u.)^3 new positions in cryst coord H NaN NaN NaN H NaN NaN NaN H NaN NaN NaN H NaN NaN NaN Te NaN NaN NaN new positions in cart coord (alat unit) H NaN NaN NaN H NaN NaN NaN H NaN NaN NaN H NaN NaN NaN Te NaN NaN NaN Ekin = NaN Ry T = NaN K Etot = NaN new unit-cell volume = NaN a.u.^3 ( NaN Ang^3 ) CELL_PARAMETERS (angstrom) NaN NaN NaN NaN NaN NaN NaN NaN NaN ATOMIC_POSITIONS (crystal) H NaN NaN NaN H NaN NaN NaN H NaN NaN NaN H NaN NaN NaN Te NaN NaN NaN %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine checkallsym (1): some of the original symmetry operations not satisfied %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... |
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forward0418
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这是我输入文件 &CONTROL calculation = "vc-relax" , restart_mode = 'from_scratch' , outdir='/export/home/xiaowei/tempdir/' , pseudo_dir = '/export/home/xiaowei/qe/qe-6.0/pseudo' , disk_io = 'low' , verbosity = 'default' , tstress = .true. , tprnfor = .true. , nstep = 200 , etot_conv_thr = 1.0E-6 , forc_conv_thr = 1.0D-5 , iprint = 1 , max_seconds = 18000 , dt = 400 , / &SYSTEM ibrav = 0 , nat = 5 , ntyp = 2 , ecutwfc = 80.0 , ecutrho = 3200.0 , nbnd = 45 , occupations = 'smearing' , smearing = 'mv' , degauss = 0.005 , nspin = 1 , lda_plus_u = .false. , / &ELECTRONS electron_maxstep = 200 , conv_thr = 1.0d-12 , diagonalization = 'david' , / &IONS / &CELL cell_dynamics = 'damp-w' , press = 2000.00 , wmass = 0.00700000 , / ATOMIC_SPECIES H 1.00 H.pz-vbc.UPF Te 127.60 Te.pz-bhs.UPF CELL_PARAMETERS {angstrom} 2.549578788741390 -1.472000000000000 0.000000000000000 0.000000000000000 2.944000000000000 0.000000000000000 0.000000000000000 0.000000000000000 2.686000000000000 ATOMIC_POSITIONS {crystal} H 0.3333333333333330 0.6666666666666670 0.6589999794960020 H -0.3333333333333330 -0.6666666666666670 0.6589999794960020 H 0.6666666666666671 0.3333333333333330 -0.6589999794960020 H -0.6666666666666671 -0.3333333333333330 -0.6589999794960020 Te 0.0000000000000000 0.0000000000000000 0.0000000000000000 K_POINTS {automatic} 16 16 16 1 1 1 |
2楼2016-12-02 21:38:09
souledge
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3楼2016-12-14 00:35:40