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I have recently installed 5.0.1 and have tried to run a ph.x test-case of the Al system in example 03 (in the PHonon examples) but I'm running into an error in the scf phase of the example. I've run a simple Si scf input which ran without incident so I'm not sure where this is coming from.<BR>
Input:<BR>
&CONTROL<BR> calculation = 'scf' ,<BR> restart_mode = 'from_scratch' ,<BR> outdir = './' ,<BR> wfcdir = './' ,<BR> pseudo_dir = '/app2/espresso/pseudo/' ,<BR> prefix = 'al' ,<BR> /<BR> &SYSTEM<BR> ibrav = 2,<BR> celldm(1) = 7.5,<BR> nat = 1,<BR> ntyp = 1,<BR> ecutwfc = 15.0 ,<BR> occupations = 'smearing' ,<BR> degauss = 0.05 ,<BR> smearing = 'methfessel-paxton' ,<BR> la2F = .true.,<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.0d-8<BR> mixing_beta = 0.7<BR> /<BR>ATOMIC_SPECIES<BR> Al 26.98 Al.vbc.UPF<BR>ATOMIC_POSITIONS<BR> Al 0.00 0.00 0.00<BR>K_POINTS {automatic}<BR> 16 16 16 0 0 0<BR><BR>
OUTPUT:<BR> Program PWSCF v.5.0.1 starts on 24Sep2012 at 15:48:43<BR>
This program is part of the open-source Quantum ESPRESSO suite<BR> for quantum simulation of materials; please cite<BR> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<BR> URL <A href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</A>",<BR> in publications or presentations arising from this work. More details at<BR> <A href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</A><BR>
Parallel version (MPI), running on 32 processors<BR> R & G space division: proc/pool = 32<BR>
Current dimensions of program PWSCF are:<BR> Max number of different atomic species (ntypx) = 10<BR> Max number of k-points (npk) = 40000<BR> Max angular momentum in pseudopotentials (lmaxx) = 3<BR> Waiting for input...<BR> Reading input from standard input<BR>
Subspace diagonalization in iterative solution of the eigenvalue problem:<BR> a serial algorithm will be used<BR>
Parallelization info<BR> --------------------<BR> sticks: dense smooth PW G-vecs: dense smooth PW<BR> Min 3 3 1 25 25 6<BR> Max 4 4 2 29 29 8<BR> Sum 121 121 55 869 869 229<BR>
Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR> Message from routine sym_rho_init:<BR> likely internal error: no G-vectors found<BR>
bravais-lattice index = 2<BR> lattice parameter (alat) = 7.5000 a.u.<BR> unit-cell volume = 105.4688 (a.u.)^3<BR> number of atoms/cell = 1<BR> number of atomic types = 1<BR> number of electrons = 3.00<BR> number of Kohn-Sham states= 6<BR> kinetic-energy cutoff = 15.0000 Ry<BR> charge density cutoff = 60.0000 Ry<BR> convergence threshold = 1.0E-08<BR> mixing beta = 0.7000<BR> number of iterations used = 8 plain mixing<BR> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)<BR> EXX-fraction = 0.00<BR>
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000<BR> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<BR>
crystal axes: (cart. coord. in units of alat)<BR> a(1) = ( -0.500000 0.000000 0.500000 )<BR> a(2) = ( 0.000000 0.500000 0.500000 )<BR> a(3) = ( -0.500000 0.500000 0.000000 )<BR>
reciprocal axes: (cart. coord. in units 2 pi/alat)<BR> b(1) = ( -1.000000 -1.000000 1.000000 )<BR> b(2) = ( 1.000000 1.000000 1.000000 )<BR> b(3) = ( -1.000000 1.000000 -1.000000 )<BR>
PseudoPot. # 1 for Al read from file:<BR> /app2/espresso/pseudo/Al.vbc.UPF<BR> MD5 check sum: c34c8b369e81ee50c191f4345b5f621b<BR> Pseudo is Norm-conserving, Zval = 3.0<BR> Generated by new atomic code, or converted to UPF format<BR> Using radial grid of 171 points, 2 beta functions with:<BR> l(1) = 0<BR> l(2) = 1<BR>
atomic species valence mass pseudopotential<BR> Al 3.00 26.98000 Al( 1.00)<BR>
48 Sym. Ops., with inversion, found<BR>
Cartesian axes<BR>
site n. atom positions (alat units)<BR> 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<BR>
number of k points= 145 Methfessel-Paxton smearing, width (Ry)= 0.0500<BR>
Number of k-points >= 100: set verbosity='high' to print them.<BR>
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)<BR>
Largest allocated arrays est. size (Mb) dimensions<BR> Kohn-Sham Wavefunctions 0.00 Mb ( 6, 6)<BR> NL pseudopotentials 0.00 Mb ( 6, 4)<BR> Each V/rho on FFT grid 0.00 Mb ( 225)<BR> Each G-vector array 0.00 Mb ( 26)<BR> G-vector shells 0.00 Mb ( 18)<BR> Largest temporary arrays est. size (Mb) dimensions<BR> Auxiliary wavefunctions 0.00 Mb ( 6, 24)<BR> Each subspace H/S matrix 0.01 Mb ( 24, 24)<BR> Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)<BR> Arrays for rho mixing 0.03 Mb ( 225, 8)<BR> writing wfc files to a dedicated directory<BR>
Initial potential from superposition of free atoms<BR>
starting charge 2.99794, renormalised to 3.00000<BR> Starting wfc are 9 randomized atomic wfcs<BR>
total cpu time spent up to now is 0.3 secs<BR>
per-process dynamical memory: 0.8 Mb<BR>
Self-consistent Calculation<BR>
iteration # 1 ecut= 15.00 Ry beta=0.70<BR> Davidson diagonalization with overlap<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> Error in routine cdiaghg (31):<BR> S matrix not positive definite<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
stopping ...<BR>Application 1984917 exit codes: 134<BR>Application 1984917 resources: utime ~1s, stime ~1s<BR><BR>
Thank you for your time,<BR>
J. Wohlwend<BR>
<BR>
Universal Technology Corporation<BR> </div></body>
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