Never mind, I found the PP files, they are readable. I cannot reproduce your problem with the svn version of QE I have compiled (the QE version installed on Fermi this morning is on strike for obscure reasons).
I suspect that there is something not working properly on that machine: I have heard and seen reports of other weird things happening. P. On Wed, 2013-06-12 at 19:15 +0200, Pietro Bonfa' wrote: > Dear prof. Giannozzi, > > The pseudo is this one: > > http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.pbe-rrkjus.UPF > > [pbonfa00 at fen07 ppot]$ md5sum H.pbe-rrkjus.UPF > 7cc9d459525c9a0585f487a71c3c9563 H.pbe-rrkjus.UPF > > Btw, with the PAW pseudo in the PSL library (H.pbe-kjpaw_psl.0.1.UPF) > the calculation runs smoothly. > > Thanks in advances, > Pietro Bonfa' > > > > On 06/12/13 18:01, Paolo Giannozzi wrote: > > Very strange. The number printed in the error message is 96^2, > > so it looks like you have L in the augmentation function up to > > 95, instead of 4 as expected. Could you please put a copy of your > > UPF files somewhere on Fermi where they can be read by anybody? > > > > P. > > > > On Wed, 2013-06-12 at 15:24 +0200, Pietro Bonfa' wrote: > >> Dear All, > >> > >> I have a problem running a simulation on the Fermi supercomputer hosted > >> at Cineca. The same input runs fine on my local cluster (not sure if the > >> scf loop will ever converge, the calculation exceeds the capabilities of > >> my local resources) > >> > >> I get the following error when I add an interstitial hydrogen atom to my > >> system: > >> > >> > >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >> task # 1000 > >> from ylmr : error # 9216 > >> l > 25 or wrong number of Ylm required > >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >> > >> > >> I checked the md5 hash of the H pseudo and concluded that the UPF is not > >> corrupted. > >> > >> I get the same error message both when using the version compiled by > >> cineca (5.0.1 (svn rev. 9278)) and my own verison (5.0.2 (svn rev. 9656)). > >> > >> You can find the input and the output of the calculation in attachment. > >> > >> Thanks in advances for your help, > >> Pietro > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- A non-text attachment was scrubbed... Name: bacugeo.j Type: application/x-shellscript Size: 993 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130613/87a9010e/attachment.bin -------------- next part -------------- Program PWSCF v.5.0.2 (svn rev. 10309M) starts on 13Jun2013 at 8:26:52 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 & OpenMP), running on 2016 processor cores Number of MPI processes: 1008 Threads/MPI process: 2 K-points division: npool = 18 R & G space division: proc/nbgrp/npool/nimage = 56 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored 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 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 4P 3D renormalized file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-paw-largerc-gipaw-nh.UPF: wavefunction(s) Xn Xn renormalized file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: ELPA distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 218 145 39 16508 8967 1245 Max 219 146 40 16513 8991 1248 Sum 12225 8121 2185 924513 502989 69751 bravais-lattice index = 6 lattice parameter (alat) = 22.6252 a.u. unit-cell volume = 10534.4141 (a.u.)^3 number of atoms/cell = 97 number of atomic types = 5 number of electrons = 808.00 number of Kohn-Sham states= 485 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 22.625184 celldm(2)= 0.000000 celldm(3)= 0.909566 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.909566 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.099426 ) PseudoPot. # 1 for Ba read from file: /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/Ba.pbe-spn-kjpaw_psl.0.2.3.UPF MD5 check sum: 7e908981ad1264085f5ad3edba47ade1 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9677 Shape of augmentation charge: PSQ Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ge read from file: /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/Ge.pbe-dn-kjpaw_psl.0.2.2.UPF MD5 check sum: 13499f2e915f3cd5d86c9a7baa434833 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9677 Shape of augmentation charge: PSQ Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/Cu.pbe-dn-kjpaw_psl.0.2.UPF MD5 check sum: f89b56fda7fb0d564c9c9450d2294418 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9677 Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for O read from file: /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/O.pbe-paw-largerc-gipaw-nh.UPF MD5 check sum: 0e5ee217a6bb38de433fd47f31031cfc Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 2342 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for H read from file: /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.30000 Ba( 1.00) Ge 14.00 72.60000 Ge( 1.00) Cu 11.00 63.50000 Cu( 1.00) O 6.00 16.00000 O ( 1.00) H 1.00 0.20000 H ( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0842000 0.2500000 0.2240715 ) 2 Ba tau( 2) = ( 0.5842000 0.7500000 0.2240715 ) 3 Ba tau( 3) = ( 0.7500000 0.4158000 0.2307113 ) 4 Ba tau( 4) = ( 0.2500000 0.9158000 0.2307113 ) 5 Ba tau( 5) = ( 0.4158000 0.2500000 0.2240715 ) 6 Ba tau( 6) = ( 0.9158000 0.7500000 0.2240715 ) 7 Ba tau( 7) = ( 0.7500000 0.0842000 0.2307113 ) 8 Ba tau( 8) = ( 0.2500000 0.5842000 0.2307113 ) 9 Cu tau( 9) = ( 0.0000000 0.0000000 0.0000000 ) 10 Cu tau( 10) = ( 0.5000000 0.5000000 0.0000000 ) 11 Cu tau( 11) = ( 0.5000000 0.0000000 0.0000000 ) 12 Cu tau( 12) = ( 0.0000000 0.5000000 0.0000000 ) 13 Ge tau( 13) = ( 0.8893000 0.2500000 0.0108693 ) 14 Ge tau( 14) = ( 0.3893000 0.7500000 0.0108693 ) 15 Ge tau( 15) = ( 0.2500000 0.1107000 0.4439135 ) 16 Ge tau( 16) = ( 0.7500000 0.6107000 0.4439135 ) 17 Ge tau( 17) = ( 0.6107000 0.2500000 0.0108693 ) 18 Ge tau( 18) = ( 0.1107000 0.7500000 0.0108693 ) 19 Ge tau( 19) = ( 0.2500000 0.3893000 0.4439135 ) 20 Ge tau( 20) = ( 0.7500000 0.8893000 0.4439135 ) 21 O tau( 21) = ( 0.7500000 0.2500000 0.0709461 ) 22 O tau( 22) = ( 0.2500000 0.7500000 0.0709461 ) 23 O tau( 23) = ( 0.2500000 0.2500000 0.3838367 ) 24 O tau( 24) = ( 0.7500000 0.7500000 0.3838367 ) 25 O tau( 25) = ( 0.8840000 0.2500000 0.3203490 ) 26 O tau( 26) = ( 0.3840000 0.7500000 0.3203490 ) 27 O tau( 27) = ( 0.2500000 0.1160000 0.1344338 ) 28 O tau( 28) = ( 0.7500000 0.6160000 0.1344338 ) 29 O tau( 29) = ( 0.6160000 0.2500000 0.3203490 ) 30 O tau( 30) = ( 0.1160000 0.7500000 0.3203490 ) 31 O tau( 31) = ( 0.2500000 0.3840000 0.1344338 ) 32 O tau( 32) = ( 0.7500000 0.8840000 0.1344338 ) 33 O tau( 33) = ( 0.9486000 0.1328000 0.0786319 ) 34 O tau( 34) = ( 0.4486000 0.6328000 0.0786319 ) 35 O tau( 35) = ( 0.1328000 0.0514000 0.3761509 ) 36 O tau( 36) = ( 0.6328000 0.5514000 0.3761509 ) 37 O tau( 37) = ( 0.5514000 0.3672000 0.0786319 ) 38 O tau( 38) = ( 0.0514000 0.8672000 0.0786319 ) 39 O tau( 39) = ( 0.3672000 0.4486000 0.3761509 ) 40 O tau( 40) = ( 0.8672000 0.9486000 0.3761509 ) 41 O tau( 41) = ( 0.1328000 0.4486000 0.3761509 ) 42 O tau( 42) = ( 0.6328000 0.9486000 0.3761509 ) 43 O tau( 43) = ( 0.5514000 0.1328000 0.0786319 ) 44 O tau( 44) = ( 0.0514000 0.6328000 0.0786319 ) 45 O tau( 45) = ( 0.3672000 0.0514000 0.3761509 ) 46 O tau( 46) = ( 0.8672000 0.5514000 0.3761509 ) 47 O tau( 47) = ( 0.9486000 0.3672000 0.0786319 ) 48 O tau( 48) = ( 0.4486000 0.8672000 0.0786319 ) 49 Ba tau( 49) = ( 0.0842000 0.2500000 0.6788543 ) 50 Ba tau( 50) = ( 0.5842000 0.7500000 0.6788543 ) 51 Ba tau( 51) = ( 0.7500000 0.4158000 0.6854941 ) 52 Ba tau( 52) = ( 0.2500000 0.9158000 0.6854941 ) 53 Ba tau( 53) = ( 0.4158000 0.2500000 0.6788543 ) 54 Ba tau( 54) = ( 0.9158000 0.7500000 0.6788543 ) 55 Ba tau( 55) = ( 0.7500000 0.0842000 0.6854941 ) 56 Ba tau( 56) = ( 0.2500000 0.5842000 0.6854941 ) 57 Cu tau( 57) = ( 0.0000000 0.0000000 0.4547828 ) 58 Cu tau( 58) = ( 0.5000000 0.5000000 0.4547828 ) 59 Cu tau( 59) = ( 0.5000000 0.0000000 0.4547828 ) 60 Cu tau( 60) = ( 0.0000000 0.5000000 0.4547828 ) 61 Ge tau( 61) = ( 0.8893000 0.2500000 0.4656521 ) 62 Ge tau( 62) = ( 0.3893000 0.7500000 0.4656521 ) 63 Ge tau( 63) = ( 0.2500000 0.1107000 0.8986963 ) 64 Ge tau( 64) = ( 0.7500000 0.6107000 0.8986963 ) 65 Ge tau( 65) = ( 0.6107000 0.2500000 0.4656521 ) 66 Ge tau( 66) = ( 0.1107000 0.7500000 0.4656521 ) 67 Ge tau( 67) = ( 0.2500000 0.3893000 0.8986963 ) 68 Ge tau( 68) = ( 0.7500000 0.8893000 0.8986963 ) 69 O tau( 69) = ( 0.7500000 0.2500000 0.5257289 ) 70 O tau( 70) = ( 0.2500000 0.7500000 0.5257289 ) 71 O tau( 71) = ( 0.2500000 0.2500000 0.8386195 ) 72 O tau( 72) = ( 0.7500000 0.7500000 0.8386195 ) 73 O tau( 73) = ( 0.8840000 0.2500000 0.7751318 ) 74 O tau( 74) = ( 0.3840000 0.7500000 0.7751318 ) 75 O tau( 75) = ( 0.2500000 0.1160000 0.5892166 ) 76 O tau( 76) = ( 0.7500000 0.6160000 0.5892166 ) 77 O tau( 77) = ( 0.6160000 0.2500000 0.7751318 ) 78 O tau( 78) = ( 0.1160000 0.7500000 0.7751318 ) 79 O tau( 79) = ( 0.2500000 0.3840000 0.5892166 ) 80 O tau( 80) = ( 0.7500000 0.8840000 0.5892166 ) 81 O tau( 81) = ( 0.9486000 0.1328000 0.5334147 ) 82 O tau( 82) = ( 0.4486000 0.6328000 0.5334147 ) 83 O tau( 83) = ( 0.1328000 0.0514000 0.8309337 ) 84 O tau( 84) = ( 0.6328000 0.5514000 0.8309337 ) 85 O tau( 85) = ( 0.5514000 0.3672000 0.5334147 ) 86 O tau( 86) = ( 0.0514000 0.8672000 0.5334147 ) 87 O tau( 87) = ( 0.3672000 0.4486000 0.8309337 ) 88 O tau( 88) = ( 0.8672000 0.9486000 0.8309337 ) 89 O tau( 89) = ( 0.1328000 0.4486000 0.8309337 ) 90 O tau( 90) = ( 0.6328000 0.9486000 0.8309337 ) 91 O tau( 91) = ( 0.5514000 0.1328000 0.5334147 ) 92 O tau( 92) = ( 0.0514000 0.6328000 0.5334147 ) 93 O tau( 93) = ( 0.3672000 0.0514000 0.8309337 ) 94 O tau( 94) = ( 0.8672000 0.5514000 0.8309337 ) 95 O tau( 95) = ( 0.9486000 0.3672000 0.5334147 ) 96 O tau( 96) = ( 0.4486000 0.8672000 0.5334147 ) 97 H tau( 97) = ( 0.2500000 0.2500000 0.0727652 ) number of k points= 27 Marzari-Vanderbilt smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2748565), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5497130), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2748565), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5497130), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2748565), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5497130), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 11) = ( 0.2500000 0.2500000 0.2748565), wk = 0.2500000 k( 12) = ( 0.2500000 0.2500000 -0.5497130), wk = 0.1250000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2748565), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5497130), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.5000000 0.2748565), wk = 0.0625000 k( 18) = ( -0.5000000 -0.5000000 -0.5497130), wk = 0.0312500 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 20) = ( 0.2500000 0.0000000 -0.2748565), wk = 0.1250000 k( 21) = ( 0.2500000 0.0000000 0.5497130), wk = 0.0625000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.2748565), wk = 0.0625000 k( 24) = ( -0.5000000 0.0000000 0.5497130), wk = 0.0312500 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 26) = ( -0.5000000 0.2500000 -0.2748565), wk = 0.1250000 k( 27) = ( -0.5000000 0.2500000 0.5497130), wk = 0.0625000 Dense grid: 924513 G-vectors FFT dimensions: ( 126, 126, 120) Smooth grid: 502989 G-vectors FFT dimensions: ( 110, 110, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.40 Mb ( 1135, 485) NL pseudopotentials 20.26 Mb ( 1135, 1170) Each V/rho on FFT grid 0.73 Mb ( 47628) Each G-vector array 0.13 Mb ( 16513) G-vector shells 0.06 Mb ( 7909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 33.60 Mb ( 1135, 1940) Each subspace H/S matrix 2.30 Mb ( 388, 388) Each <psi_i|beta_j> matrix 8.66 Mb ( 1170, 485) Arrays for rho mixing 5.81 Mb ( 47628, 8) Check: negative/imaginary core charge= -0.000031 0.000000 Initial potential from superposition of free atoms starting charge 808.61756, renormalised to 808.00000 Starting wfc are 793 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 117.5 secs per-process dynamical memory: 117.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 221.6 secs total energy = -16055.32004725 Ry Harris-Foulkes estimate = -16078.64854865 Ry estimated scf accuracy < 34.38757677 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 319.6 secs total energy = -16060.38939039 Ry Harris-Foulkes estimate = -16082.80635114 Ry estimated scf accuracy < 54.14142054 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 417.4 secs total energy = -16066.73772069 Ry Harris-Foulkes estimate = -16073.75208857 Ry estimated scf accuracy < 30.60040106 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 3.4 total cpu time spent up to now is 489.9 secs total energy = -16070.96702460 Ry Harris-Foulkes estimate = -16072.18173637 Ry estimated scf accuracy < 8.14978201 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.4 total cpu time spent up to now is 563.1 secs total energy = -16070.78853219 Ry Harris-Foulkes estimate = -16071.33158261 Ry estimated scf accuracy < 1.49079302 Ry Maximum CPU time exceeded max_seconds = 500.00 elapsed seconds = 539.83 Writing output data file BaGeCuOsqrt.save init_run : 94.06s CPU 94.06s WALL ( 1 calls) electrons : 458.77s CPU 458.77s WALL ( 1 calls) Called by init_run: wfcinit : 30.16s CPU 30.16s WALL ( 1 calls) potinit : 16.01s CPU 16.01s WALL ( 1 calls) Called by electrons: c_bands : 348.69s CPU 348.69s WALL ( 5 calls) sum_band : 56.59s CPU 56.59s WALL ( 5 calls) v_of_rho : 2.27s CPU 2.27s WALL ( 6 calls) newd : 37.50s CPU 37.50s WALL ( 6 calls) mix_rho : 0.23s CPU 0.23s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.81s WALL ( 22 calls) cegterg : 323.32s CPU 323.32s WALL ( 10 calls) Called by *egterg: h_psi : 159.60s CPU 159.60s WALL ( 51 calls) s_psi : 26.11s CPU 26.11s WALL ( 51 calls) g_psi : 2.49s CPU 2.49s WALL ( 39 calls) cdiaghg : 87.53s CPU 87.53s WALL ( 49 calls) Called by h_psi: add_vuspsi : 27.32s CPU 27.32s WALL ( 51 calls) General routines calbec : 32.69s CPU 32.69s WALL ( 61 calls) fft : 2.24s CPU 2.24s WALL ( 94 calls) ffts : 0.07s CPU 0.07s WALL ( 11 calls) fftw : 114.11s CPU 114.09s WALL ( 31860 calls) interpolate : 0.25s CPU 0.25s WALL ( 11 calls) davcio : 0.23s CPU 0.23s WALL ( 12 calls) Parallel routines fft_scatter : 31.76s CPU 31.77s WALL ( 31965 calls) PAW routines PAW_pot : 2.67s CPU 2.67s WALL ( 6 calls) PAW_symme : 0.03s CPU 0.03s WALL ( 11 calls) PWSCF : 9m48.35s CPU 9m48.35s WALL This run was terminated on: 8:36:41 13Jun2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= 2013-06-13 08:36:43.573 (WARN ) [0x40001059050] :305805:ibm.runjob.client.Job: normal termination with status 2 from rank 0 -------------- next part -------------- &control calculation='scf', restart_mode='from_scratch', prefix='BaGeCuOsqrt', tstress=.true. tprnfor=.true. max_seconds=500 / &system ibrav = 6, celldm(1) = 22.625184, celldm(3) = 0.9095656, nat = 97, ntyp = 5, ecutwfc = 50.0, ecutrho = 300.0, smearing='mv', occupations='smearing', degauss=0.002, tot_charge=+1 / &electrons mixing_beta = 0.5, conv_thr = 1.0d-9, electron_maxstep=10 / &ions / ATOMIC_SPECIES Ba 137.3 Ba.pbe-spn-kjpaw_psl.0.2.3.UPF Ge 72.6 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF Cu 63.5 Cu.pbe-dn-kjpaw_psl.0.2.UPF O 16.0 O.pbe-paw-largerc-gipaw-nh.UPF H 0.2 H.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal Ba 0.0842 0.25 0.24635 Ba 0.5842 0.75 0.24635 Ba 0.75 0.4158 0.25365 Ba 0.25 0.9158 0.25365 Ba 0.4158 0.25 0.24635 Ba 0.9158 0.75 0.24635 Ba 0.75 0.0842 0.25365 Ba 0.25 0.5842 0.25365 Cu 0 0 0 Cu 0.5 0.5 0 Cu 0.5 0 0 Cu 0 0.5 0 Ge 0.8893 0.25 0.01195 Ge 0.3893 0.75 0.01195 Ge 0.25 0.1107 0.48805 Ge 0.75 0.6107 0.48805 Ge 0.6107 0.25 0.01195 Ge 0.1107 0.75 0.01195 Ge 0.25 0.3893 0.48805 Ge 0.75 0.8893 0.48805 O 0.75 0.25 0.078 O 0.25 0.75 0.078 O 0.25 0.25 0.422 O 0.75 0.75 0.422 O 0.884 0.25 0.3522 O 0.384 0.75 0.3522 O 0.25 0.116 0.1478 O 0.75 0.616 0.1478 O 0.616 0.25 0.3522 O 0.116 0.75 0.3522 O 0.25 0.384 0.1478 O 0.75 0.884 0.1478 O 0.9486 0.1328 0.08645 O 0.4486 0.6328 0.08645 O 0.1328 0.0514 0.41355 O 0.6328 0.5514 0.41355 O 0.5514 0.3672 0.08645 O 0.0514 0.8672 0.08645 O 0.3672 0.4486 0.41355 O 0.8672 0.9486 0.41355 O 0.1328 0.4486 0.41355 O 0.6328 0.9486 0.41355 O 0.5514 0.1328 0.08645 O 0.0514 0.6328 0.08645 O 0.3672 0.0514 0.41355 O 0.8672 0.5514 0.41355 O 0.9486 0.3672 0.08645 O 0.4486 0.8672 0.08645 Ba 0.0842 0.25 0.74635 Ba 0.5842 0.75 0.74635 Ba 0.75 0.4158 0.75365 Ba 0.25 0.9158 0.75365 Ba 0.4158 0.25 0.74635 Ba 0.9158 0.75 0.74635 Ba 0.75 0.0842 0.75365 Ba 0.25 0.5842 0.75365 Cu 0 0 0.5 Cu 0.5 0.5 0.5 Cu 0.5 0 0.5 Cu 0 0.5 0.5 Ge 0.8893 0.25 0.51195 Ge 0.3893 0.75 0.51195 Ge 0.25 0.1107 0.98805 Ge 0.75 0.6107 0.98805 Ge 0.6107 0.25 0.51195 Ge 0.1107 0.75 0.51195 Ge 0.25 0.3893 0.98805 Ge 0.75 0.8893 0.98805 O 0.75 0.25 0.578 O 0.25 0.75 0.578 O 0.25 0.25 0.922 O 0.75 0.75 0.922 O 0.884 0.25 0.8522 O 0.384 0.75 0.8522 O 0.25 0.116 0.6478 O 0.75 0.616 0.6478 O 0.616 0.25 0.8522 O 0.116 0.75 0.8522 O 0.25 0.384 0.6478 O 0.75 0.884 0.6478 O 0.9486 0.1328 0.58645 O 0.4486 0.6328 0.58645 O 0.1328 0.0514 0.91355 O 0.6328 0.5514 0.91355 O 0.5514 0.3672 0.58645 O 0.0514 0.8672 0.58645 O 0.3672 0.4486 0.91355 O 0.8672 0.9486 0.91355 O 0.1328 0.4486 0.91355 O 0.6328 0.9486 0.91355 O 0.5514 0.1328 0.58645 O 0.0514 0.6328 0.58645 O 0.3672 0.0514 0.91355 O 0.8672 0.5514 0.91355 O 0.9486 0.3672 0.58645 O 0.4486 0.8672 0.58645 H 0.25 0.25 0.08 K_POINTS automatic 4 4 4 0 0 0
