Good morning everyone! I'm new at this so I hope this posts properly. <br><div><div><span id="q_126e02aecc221087_1" class="h4"></span></div><div class="im"><br>I'm attempting to perform an SCF
calculation on an Au slab with a single polarized ion above it.
However, every instance crashes with the error from davcio: error #10.
I've included both the input and output files below. This error
results from, according to what I've found in this forum results from
corrupted wavefiles? I have all permissions necessary on this
environment and the disk is not dying, so those options are out. Any
help in the matter would be greatly appreciated. <br>
<br>Many Thanks,<br><br>Patrick Holvey<br>University of Notre Dame<br clear="all"><br>INPUT:<br>----------------------------------------------------------<br><div> &CONTROL<br> calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br> outdir = '/dscratch/pholvey/espresso/tmp3' ,<br> pseudo_dir = '/afs/<a href="http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo" target="_blank">crc.nd.edu/group/gezelter/espresso/4.1.2/peudo</a>' ,<br>
prefix = 'AuSlab-li+-10.5' ,<br> nstep = 200 ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> wf_collect = .true. ,<br>
/<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 30.0,<br> celldm(3) = 2.979,<br> nat = 13,<br> ntyp = 2,<br> ecutwfc = 30 ,<br>
ecutrho = 300 ,<br> tot_charge = 1.000000,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'methfessel-paxton' ,<br>
nspin = 2 ,<br> starting_magnetization(1) = 0.2,<br> starting_magnetization(2) = 0.5,<br> starting_magnetization(3) = 1.0,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-6 ,<br>
mixing_beta = 0.4D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br> Au 196.96569 Au.pbe-nd-rrkjus.UPF<br>
Li 6.941 Li.pbe-s-mt.UPF<br>ATOMIC_POSITIONS angstrom<br>Li 2.774511948 0.000118907 15.44640680 1 1 1<br>Au 2.775000000 1.602000000 0.000000000 0 0 0<br>Au 0.000000000 3.204000000 2.265000000 0 0 0<br>
Au 0.000095442 0.000159091 4.946851613 0 0 0<br>Au 1.387000000 4.005000000 0.000000000 0 0 0<br>Au 1.387000000 0.801000000 2.265000000 0 0 0<br>Au -1.387039610 2.402849200 4.946626283 0 0 0<br>
Au -1.387000000 4.005000000 0.000000000 0 0 0<br>Au 4.162000000 0.801000000 2.265000000 0 0 0<br>Au 1.387455156 2.402979759 4.946182797 0 0 0<br>Au 0.000000000 1.602000000 0.000000000 0 0 0<br>
Au 2.775000000 3.204000000 2.265000000 0 0 0<br>Au 2.774511948 0.000118907 4.946406801 0 0 0<br>K_POINTS automatic<br> 4 4 1 1 1 1<br><br><br>OUTPUT:<br>-------------------------------------------------------------------<br>
Program PWSCF v.4.1.2 starts ...<br> Today is 15Feb2010 at 23:39:52<br><br> Parallel version (MPI)<br><br> Number of processors in use: 16<br> R & G space division: proc/pool = 16<br>
<br> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br><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>Warning: card &IONS ignored<br>Warning: card ION_DYNAMICS = 'BFGS' , ignored<br>Warning: card / ignored<br>
<br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a parallel distributed memory algorithm will be used,<br> eigenstates matrixes will be distributed block like on<br> ortho sub-group = 4* 4 procs<br>
<br><br> Planes per process (thick) : nr3 =500 npp = 32 ncplane =32400<br> Planes per process (smooth): nr3s=320 npps= 20 ncplanes=11664<br><br> Proc/ planes cols G planes cols G columns G<br>
Pool (dense grid) (smooth grid) (wavefct grid)<br> 1 32 1162 382028 20 465 96661 123 13177<br> 2 32 1163 382035 20 465 96645 123 13177<br> 3 32 1163 382035 20 465 96625 122 13172<br>
4 32 1163 382037 20 465 96639 122 13172<br> 5 31 1162 382022 20 465 96633 122 13172<br> 6 31 1162 382022 20 465 96641 122 13172<br> 7 31 1162 382022 20 465 96633 124 13176<br>
8 31 1162 382022 20 465 96643 124 13176<br> 9 31 1162 382022 20 465 96623 124 13176<br> 10 31 1162 382022 20 466 96666 123 13173<br> 11 31 1163 382035 20 466 96688 123 13173<br>
12 31 1163 382035 20 466 96694 123 13175<br> 13 31 1163 382035 20 466 96680 123 13175<br> 14 31 1163 382035 20 466 96662 124 13172<br> 15 31 1163 382035 20 466 96688 124 13172<br>
16 31 1163 382035 20 466 96684 123 13175<br> tot 500 18601 6112477 320 7447 1546505 1969 210785<br><br><br><br> bravais-lattice index = 4<br> lattice parameter (a_0) = 30.0000 a.u.<br>
unit-cell volume = 69657.0213 (a.u.)^3<br> number of atoms/cell = 13<br> number of atomic types = 2<br> number of electrons = 134.00<br> number of Kohn-Sham states= 80<br>
kinetic-energy cutoff = 30.0000 Ry<br> charge density cutoff = 300.0000 Ry<br> convergence threshold = 1.0E-06<br> mixing beta = 0.4000<br> number of iterations used = 8 plain mixing<br>
Exchange-correlation = SLA PW PBE PBE (1434)<br><br> celldm(1)= 30.000000 celldm(2)= 0.000000 celldm(3)= 2.979000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br>
crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( 1.000000 0.000000 0.000000 )<br> a(2) = ( -0.500000 0.866025 0.000000 )<br> a(3) = ( 0.000000 0.000000 2.979000 )<br>
<br> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br> b(1) = ( 1.000000 0.577350 0.000000 )<br> b(2) = ( 0.000000 1.154701 0.000000 )<br> b(3) = ( 0.000000 0.000000 0.335683 )<br>
<br><br> PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF<br> Pseudo is Ultrasoft + core correction, Zval = 11.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1279 points, 3 beta functions with:<br>
l(1) = 2<br> l(2) = 2<br> l(3) = 1<br> Q(r) pseudized with 0 coefficients<br><br><br> PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF<br> Pseudo is Norm-conserving, Zval = 3.0<br>
Generated by new atomic code, or converted to UPF format<br> Using radial grid of 881 points, 1 beta functions with:<br> l(1) = 0<br><br> atomic species valence mass pseudopotential<br>
Au 11.00 196.96569 Au( 1.00)<br> Li 3.00 6.94100 Li( 1.00)<br><br> Starting magnetic structure<br> atomic species magnetization<br> Au 0.200<br>
Li 0.500<br><br> No symmetry!<br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 Li tau( 1) = ( 0.1747689 0.0000075 0.9729826 )<br>
2 Au tau( 2) = ( 0.1747997 0.1009114 0.0000000 )<br> 3 Au tau( 3) = ( 0.0000000 0.2018228 0.1426743 )<br> 4 Au tau( 4) = ( 0.0000060 0.0000100 0.3116065 )<br>
5 Au tau( 5) = ( 0.0873683 0.2522784 0.0000000 )<br> 6 Au tau( 6) = ( 0.0873683 0.0504557 0.1426743 )<br> 7 Au tau( 7) = ( -0.0873708 0.1513576 0.3115923 )<br>
8 Au tau( 8) = ( -0.0873683 0.2522784 0.0000000 )<br> 9 Au tau( 9) = ( 0.2621680 0.0504557 0.1426743 )<br> 10 Au tau( 10) = ( 0.0873970 0.1513658 0.3115644 )<br>
11 Au tau( 11) = ( 0.0000000 0.1009114 0.0000000 )<br> 12 Au tau( 12) = ( 0.1747997 0.2018228 0.1426743 )<br> 13 Au tau( 13) = ( 0.1747689 0.0000075 0.3115785 )<br>
<br> number of k points= 48 gaussian broad. (Ry)= 0.0200 ngauss = 1<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.1250000 0.2165064 -0.1678416), wk = 0.0416667<br>
k( 2) = ( 0.1250000 0.5051815 -0.1678416), wk = 0.0416667<br>
k( 3) = ( 0.1250000 -0.3608439 -0.1678416), wk = 0.0416667<br> k( 4) = ( 0.1250000 -0.0721688 -0.1678416), wk = 0.0416667<br> k( 5) = ( 0.3750000 0.6495191 -0.1678416), wk = 0.0416667<br>
k( 6) = ( 0.3750000 -0.2165064 -0.1678416), wk = 0.0416667<br> k( 7) = ( -0.1250000 0.2165064 0.1678416), wk = 0.0416667<br> k( 8) = ( 0.2500000 0.0000000 -0.1678416), wk = 0.0416667<br>
k( 9) = ( -0.1250000 0.5051815 0.1678416), wk = 0.0416667<br> k( 10) = ( -0.3750000 0.3608439 -0.1678416), wk = 0.0416667<br> k( 11) = ( 0.5000000 0.1443376 -0.1678416), wk = 0.0416667<br>
k( 12) = ( -0.3750000 -0.3608439 0.1678416), wk = 0.0416667<br> k( 13) = ( 0.5000000 -0.1443376 0.1678416), wk = 0.0416667<br> k( 14) = ( -0.1250000 -0.3608439 0.1678416), wk = 0.0416667<br>
k( 15) = ( 0.3750000 -0.0721688 -0.1678416), wk = 0.0416667<br> k( 16) = ( -0.2500000 -0.2886751 -0.1678416), wk = 0.0416667<br> k( 17) = ( 0.3750000 0.0721688 0.1678416), wk = 0.0416667<br>
k( 18) = ( -0.2500000 0.2886751 0.1678416), wk = 0.0416667<br> k( 19) = ( -0.1250000 -0.0721688 0.1678416), wk = 0.0416667<br> k( 20) = ( 0.0000000 -0.1443376 -0.1678416), wk = 0.0416667<br>
k( 21) = ( -0.3750000 0.6495191 0.1678416), wk = 0.0416667<br> k( 22) = ( 0.7500000 0.0000000 -0.1678416), wk = 0.0416667<br> k( 23) = ( -0.3750000 -0.2165064 0.1678416), wk = 0.0416667<br>
k( 24) = ( 0.0000000 -0.4330127 -0.1678416), wk = 0.0416667<br> k( 25) = ( 0.1250000 0.2165064 -0.1678416), wk = 0.0416667<br> k( 26) = ( 0.1250000 0.5051815 -0.1678416), wk = 0.0416667<br>
k( 27) = ( 0.1250000 -0.3608439 -0.1678416), wk = 0.0416667<br> k( 28) = ( 0.1250000 -0.0721688 -0.1678416), wk = 0.0416667<br> k( 29) = ( 0.3750000 0.6495191 -0.1678416), wk = 0.0416667<br>
k( 30) = ( 0.3750000 -0.2165064 -0.1678416), wk = 0.0416667<br> k( 31) = ( -0.1250000 0.2165064 0.1678416), wk = 0.0416667<br> k( 32) = ( 0.2500000 0.0000000 -0.1678416), wk = 0.0416667<br>
k( 33) = ( -0.1250000 0.5051815 0.1678416), wk = 0.0416667<br> k( 34) = ( -0.3750000 0.3608439 -0.1678416), wk = 0.0416667<br> k( 35) = ( 0.5000000 0.1443376 -0.1678416), wk = 0.0416667<br>
k( 36) = ( -0.3750000 -0.3608439 0.1678416), wk = 0.0416667<br> k( 37) = ( 0.5000000 -0.1443376 0.1678416), wk = 0.0416667<br> k( 38) = ( -0.1250000 -0.3608439 0.1678416), wk = 0.0416667<br>
k( 39) = ( 0.3750000 -0.0721688 -0.1678416), wk = 0.0416667<br> k( 40) = ( -0.2500000 -0.2886751 -0.1678416), wk = 0.0416667<br> k( 41) = ( 0.3750000 0.0721688 0.1678416), wk = 0.0416667<br>
k( 42) = ( -0.2500000 0.2886751 0.1678416), wk = 0.0416667<br> k( 43) = ( -0.1250000 -0.0721688 0.1678416), wk = 0.0416667<br> k( 44) = ( 0.0000000 -0.1443376 -0.1678416), wk = 0.0416667<br>
k( 45) = ( -0.3750000 0.6495191 0.1678416), wk = 0.0416667<br> k( 46) = ( 0.7500000 0.0000000 -0.1678416), wk = 0.0416667<br> k( 47) = ( -0.3750000 -0.2165064 0.1678416), wk = 0.0416667<br>
k( 48) = ( 0.0000000 -0.4330127 -0.1678416), wk = 0.0416667<br><br> G cutoff = 6839.1799 (6112477 G-vectors) FFT grid: (180,180,500)<br> G cutoff = 2735.6720 (1546505 G-vectors) smooth grid: (108,108,320)<br>
<br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 14.81 Mb ( 12134, 80)<br> NL pseudopotentials 29.07 Mb ( 12134, 157)<br> Each V/rho on FFT grid 31.64 Mb (1036800, 2)<br>
Each G-vector array 2.91 Mb ( 382028)<br> G-vector shells 1.02 Mb ( 133817)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 59.25 Mb ( 12134, 320)<br>
Each subspace H/S matrix 1.56 Mb ( 320, 320)<br> Each <psi_i|beta_j> matrix 0.19 Mb ( 157, 80)<br> Arrays for rho mixing 126.56 Mb (1036800, 8)<br><br>
Check: negative/imaginary core charge= -0.000006 0.000000<br>
<br> Initial potential from superposition of free atoms<br> Check: negative starting charge=(component1): -0.017143<br> Check: negative starting charge=(component2): -0.005642<br><br> starting charge 134.96666, renormalised to 134.00000<br>
<br> negative rho (up, down): 0.170E-01 0.560E-02<br> Starting wfc are 113 atomic wfcs<br><br> total cpu time spent up to now is 273.74 secs<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 30.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from davcio : error # 10<br> error while writing to file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> stopping ...</div>
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