[Pw_forum] From davcio: error #10
Patrick Holvey
pholvey at gmail.com
Thu Feb 18 18:11:19 CET 2010
Good morning everyone! I'm new at this so I hope this posts properly.
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.
Many Thanks,
Patrick Holvey
University of Notre Dame
INPUT:
----------------------------------------------------------
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/dscratch/pholvey/espresso/tmp3' ,
pseudo_dir = '/afs/
crc.nd.edu/group/gezelter/espresso/4.1.2/peudo' ,
prefix = 'AuSlab-li+-10.5' ,
nstep = 200 ,
tstress = .true. ,
tprnfor = .true. ,
wf_collect = .true. ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 30.0,
celldm(3) = 2.979,
nat = 13,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 300 ,
tot_charge = 1.000000,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 0.2,
starting_magnetization(2) = 0.5,
starting_magnetization(3) = 1.0,
/
&ELECTRONS
conv_thr = 1.D-6 ,
mixing_beta = 0.4D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Au 196.96569 Au.pbe-nd-rrkjus.UPF
Li 6.941 Li.pbe-s-mt.UPF
ATOMIC_POSITIONS angstrom
Li 2.774511948 0.000118907 15.44640680 1 1 1
Au 2.775000000 1.602000000 0.000000000 0 0 0
Au 0.000000000 3.204000000 2.265000000 0 0 0
Au 0.000095442 0.000159091 4.946851613 0 0 0
Au 1.387000000 4.005000000 0.000000000 0 0 0
Au 1.387000000 0.801000000 2.265000000 0 0 0
Au -1.387039610 2.402849200 4.946626283 0 0 0
Au -1.387000000 4.005000000 0.000000000 0 0 0
Au 4.162000000 0.801000000 2.265000000 0 0 0
Au 1.387455156 2.402979759 4.946182797 0 0 0
Au 0.000000000 1.602000000 0.000000000 0 0 0
Au 2.775000000 3.204000000 2.265000000 0 0 0
Au 2.774511948 0.000118907 4.946406801 0 0 0
K_POINTS automatic
4 4 1 1 1 1
OUTPUT:
-------------------------------------------------------------------
Program PWSCF v.4.1.2 starts ...
Today is 15Feb2010 at 23:39:52
Parallel version (MPI)
Number of processors in use: 16
R & G space division: proc/pool = 16
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...
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = 'BFGS' , ignored
Warning: card / ignored
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a parallel distributed memory algorithm will be used,
eigenstates matrixes will be distributed block like on
ortho sub-group = 4* 4 procs
Planes per process (thick) : nr3 =500 npp = 32 ncplane =32400
Planes per process (smooth): nr3s=320 npps= 20 ncplanes=11664
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 32 1162 382028 20 465 96661 123 13177
2 32 1163 382035 20 465 96645 123 13177
3 32 1163 382035 20 465 96625 122 13172
4 32 1163 382037 20 465 96639 122 13172
5 31 1162 382022 20 465 96633 122 13172
6 31 1162 382022 20 465 96641 122 13172
7 31 1162 382022 20 465 96633 124 13176
8 31 1162 382022 20 465 96643 124 13176
9 31 1162 382022 20 465 96623 124 13176
10 31 1162 382022 20 466 96666 123 13173
11 31 1163 382035 20 466 96688 123 13173
12 31 1163 382035 20 466 96694 123 13175
13 31 1163 382035 20 466 96680 123 13175
14 31 1163 382035 20 466 96662 124 13172
15 31 1163 382035 20 466 96688 124 13172
16 31 1163 382035 20 466 96684 123 13175
tot 500 18601 6112477 320 7447 1546505 1969 210785
bravais-lattice index = 4
lattice parameter (a_0) = 30.0000 a.u.
unit-cell volume = 69657.0213 (a.u.)^3
number of atoms/cell = 13
number of atomic types = 2
number of electrons = 134.00
number of Kohn-Sham states= 80
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 30.000000 celldm(2)= 0.000000 celldm(3)= 2.979000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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 2.979000 )
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 0.335683 )
PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 881 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
Au 11.00 196.96569 Au( 1.00)
Li 3.00 6.94100 Li( 1.00)
Starting magnetic structure
atomic species magnetization
Au 0.200
Li 0.500
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 Li tau( 1) = ( 0.1747689 0.0000075 0.9729826 )
2 Au tau( 2) = ( 0.1747997 0.1009114 0.0000000 )
3 Au tau( 3) = ( 0.0000000 0.2018228 0.1426743 )
4 Au tau( 4) = ( 0.0000060 0.0000100 0.3116065 )
5 Au tau( 5) = ( 0.0873683 0.2522784 0.0000000 )
6 Au tau( 6) = ( 0.0873683 0.0504557 0.1426743 )
7 Au tau( 7) = ( -0.0873708 0.1513576 0.3115923 )
8 Au tau( 8) = ( -0.0873683 0.2522784 0.0000000 )
9 Au tau( 9) = ( 0.2621680 0.0504557 0.1426743 )
10 Au tau( 10) = ( 0.0873970 0.1513658 0.3115644 )
11 Au tau( 11) = ( 0.0000000 0.1009114 0.0000000 )
12 Au tau( 12) = ( 0.1747997 0.2018228 0.1426743 )
13 Au tau( 13) = ( 0.1747689 0.0000075 0.3115785 )
number of k points= 48 gaussian broad. (Ry)= 0.0200 ngauss =
1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.2165064 -0.1678416), wk = 0.0416667
k( 2) = ( 0.1250000 0.5051815 -0.1678416), wk = 0.0416667
k( 3) = ( 0.1250000 -0.3608439 -0.1678416), wk = 0.0416667
k( 4) = ( 0.1250000 -0.0721688 -0.1678416), wk = 0.0416667
k( 5) = ( 0.3750000 0.6495191 -0.1678416), wk = 0.0416667
k( 6) = ( 0.3750000 -0.2165064 -0.1678416), wk = 0.0416667
k( 7) = ( -0.1250000 0.2165064 0.1678416), wk = 0.0416667
k( 8) = ( 0.2500000 0.0000000 -0.1678416), wk = 0.0416667
k( 9) = ( -0.1250000 0.5051815 0.1678416), wk = 0.0416667
k( 10) = ( -0.3750000 0.3608439 -0.1678416), wk = 0.0416667
k( 11) = ( 0.5000000 0.1443376 -0.1678416), wk = 0.0416667
k( 12) = ( -0.3750000 -0.3608439 0.1678416), wk = 0.0416667
k( 13) = ( 0.5000000 -0.1443376 0.1678416), wk = 0.0416667
k( 14) = ( -0.1250000 -0.3608439 0.1678416), wk = 0.0416667
k( 15) = ( 0.3750000 -0.0721688 -0.1678416), wk = 0.0416667
k( 16) = ( -0.2500000 -0.2886751 -0.1678416), wk = 0.0416667
k( 17) = ( 0.3750000 0.0721688 0.1678416), wk = 0.0416667
k( 18) = ( -0.2500000 0.2886751 0.1678416), wk = 0.0416667
k( 19) = ( -0.1250000 -0.0721688 0.1678416), wk = 0.0416667
k( 20) = ( 0.0000000 -0.1443376 -0.1678416), wk = 0.0416667
k( 21) = ( -0.3750000 0.6495191 0.1678416), wk = 0.0416667
k( 22) = ( 0.7500000 0.0000000 -0.1678416), wk = 0.0416667
k( 23) = ( -0.3750000 -0.2165064 0.1678416), wk = 0.0416667
k( 24) = ( 0.0000000 -0.4330127 -0.1678416), wk = 0.0416667
k( 25) = ( 0.1250000 0.2165064 -0.1678416), wk = 0.0416667
k( 26) = ( 0.1250000 0.5051815 -0.1678416), wk = 0.0416667
k( 27) = ( 0.1250000 -0.3608439 -0.1678416), wk = 0.0416667
k( 28) = ( 0.1250000 -0.0721688 -0.1678416), wk = 0.0416667
k( 29) = ( 0.3750000 0.6495191 -0.1678416), wk = 0.0416667
k( 30) = ( 0.3750000 -0.2165064 -0.1678416), wk = 0.0416667
k( 31) = ( -0.1250000 0.2165064 0.1678416), wk = 0.0416667
k( 32) = ( 0.2500000 0.0000000 -0.1678416), wk = 0.0416667
k( 33) = ( -0.1250000 0.5051815 0.1678416), wk = 0.0416667
k( 34) = ( -0.3750000 0.3608439 -0.1678416), wk = 0.0416667
k( 35) = ( 0.5000000 0.1443376 -0.1678416), wk = 0.0416667
k( 36) = ( -0.3750000 -0.3608439 0.1678416), wk = 0.0416667
k( 37) = ( 0.5000000 -0.1443376 0.1678416), wk = 0.0416667
k( 38) = ( -0.1250000 -0.3608439 0.1678416), wk = 0.0416667
k( 39) = ( 0.3750000 -0.0721688 -0.1678416), wk = 0.0416667
k( 40) = ( -0.2500000 -0.2886751 -0.1678416), wk = 0.0416667
k( 41) = ( 0.3750000 0.0721688 0.1678416), wk = 0.0416667
k( 42) = ( -0.2500000 0.2886751 0.1678416), wk = 0.0416667
k( 43) = ( -0.1250000 -0.0721688 0.1678416), wk = 0.0416667
k( 44) = ( 0.0000000 -0.1443376 -0.1678416), wk = 0.0416667
k( 45) = ( -0.3750000 0.6495191 0.1678416), wk = 0.0416667
k( 46) = ( 0.7500000 0.0000000 -0.1678416), wk = 0.0416667
k( 47) = ( -0.3750000 -0.2165064 0.1678416), wk = 0.0416667
k( 48) = ( 0.0000000 -0.4330127 -0.1678416), wk = 0.0416667
G cutoff = 6839.1799 (6112477 G-vectors) FFT grid: (180,180,500)
G cutoff = 2735.6720 (1546505 G-vectors) smooth grid: (108,108,320)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 14.81 Mb ( 12134, 80)
NL pseudopotentials 29.07 Mb ( 12134, 157)
Each V/rho on FFT grid 31.64 Mb (1036800, 2)
Each G-vector array 2.91 Mb ( 382028)
G-vector shells 1.02 Mb ( 133817)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 59.25 Mb ( 12134, 320)
Each subspace H/S matrix 1.56 Mb ( 320, 320)
Each <psi_i|beta_j> matrix 0.19 Mb ( 157, 80)
Arrays for rho mixing 126.56 Mb (1036800, 8)
Check: negative/imaginary core charge= -0.000006 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.017143
Check: negative starting charge=(component2): -0.005642
starting charge 134.96666, renormalised to 134.00000
negative rho (up, down): 0.170E-01 0.560E-02
Starting wfc are 113 atomic wfcs
total cpu time spent up to now is 273.74 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.40
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 10
error while writing to file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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