[Pw_forum] I/O error in davcio
Roberto G. A. Veiga
raveiga at yahoo.com
Tue Jan 4 16:18:12 CET 2005
Axel:
well, I've changed my input as you've suggested and it run, but now I'm experiencing the following error:
Program PWSCF v.2.0.4 starts ...
Today is 4Jan2005 at 9:43:48
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
Starting configuration read from file SiC_tubo_10x0_
Reading file SiC_tubo_10x0_
Title:
SiC nanotubo (10,0)
bravais-lattice index = 8
lattice parameter (a_0) = 30.2356 a.u.
unit-cell volume = 9332.7785 (a.u.)^3
number of atoms/cell = 40
number of atomic types = 2
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
iswitch = 1 nstep = 50
celldm(1)= 30.235630 celldm(2)= 1.000000 celldm(3)= 0.337640
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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.337640 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 2.961734 )
PSEUDO 1 is C (US) zval = 4.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 721 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PSEUDO 2 is Si (US) zval = 4.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 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 8 coefficients, rinner = 0.900 0.900 0.900
0.900 0.900
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
Si 4.00 28.08550 Si( 1.00)
4 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( -0.2619217 -0.1902973 0.6976699 )
2 C tau( 2) = ( -0.1747331 -0.2404995 0.7538033 )
3 Si tau( 3) = ( -0.1000452 -0.3079076 0.6976699 )
4 C tau( 4) = ( 0.0000001 -0.2972740 0.7538033 )
5 Si tau( 5) = ( 0.1000453 -0.3079076 0.6976699 )
6 C tau( 6) = ( 0.1747332 -0.2404996 0.7538033 )
7 Si tau( 7) = ( 0.2619218 -0.1902973 0.6976699 )
8 C tau( 8) = ( 0.2827242 -0.0918626 0.7538033 )
9 Si tau( 9) = ( 0.3237532 0.0000000 0.6976699 )
10 C tau( 10) = ( 0.2827244 0.0918627 0.7538033 )
11 Si tau( 11) = ( 0.2619219 0.1902974 0.6976699 )
12 C tau( 12) = ( 0.1747332 0.2404996 0.7538033 )
13 Si tau( 13) = ( 0.1000452 0.3079076 0.6976699 )
14 C tau( 14) = ( 0.0000000 0.2972739 0.7538033 )
15 Si tau( 15) = ( -0.1000452 0.3079076 0.6976699 )
16 C tau( 16) = ( -0.1747332 0.2404995 0.7538033 )
17 Si tau( 17) = ( -0.2619218 0.1902973 0.6976699 )
18 C tau( 18) = ( -0.2827242 0.0918626 0.7538033 )
19 Si tau( 19) = ( -0.3237532 0.0000000 0.6976699 )
20 C tau( 20) = ( -0.2827243 -0.0918627 0.7538033 )
21 Si tau( 21) = ( -0.0000002 -0.3235966 0.8665808 )
22 C tau( 22) = ( 0.0918444 -0.2826679 0.9228376 )
23 Si tau( 23) = ( 0.1902055 -0.2617949 0.8665808 )
24 C tau( 24) = ( 0.2404469 -0.1746948 0.9228377 )
25 Si tau( 25) = ( 0.3077584 -0.0999970 0.8665808 )
26 C tau( 26) = ( 0.2972145 0.0000001 0.9228376 )
27 Si tau( 27) = ( 0.3077586 0.0999971 0.8665808 )
28 C tau( 28) = ( 0.2404471 0.1746950 0.9228376 )
29 Si tau( 29) = ( 0.1902054 0.2617949 0.8665808 )
30 C tau( 30) = ( 0.0918443 0.2826676 0.9228376 )
31 Si tau( 31) = ( -0.0000002 0.3235965 0.8665808 )
32 C tau( 32) = ( -0.0918426 0.2826625 0.9228376 )
33 Si tau( 33) = ( -0.1902050 0.2617951 0.8665808 )
34 C tau( 34) = ( -0.2404514 0.1746981 0.9228376 )
35 Si tau( 35) = ( -0.3077586 0.0999966 0.8665808 )
36 C tau( 36) = ( -0.2972090 -0.0000001 0.9228376 )
37 Si tau( 37) = ( -0.3077586 -0.0999967 0.8665808 )
38 C tau( 38) = ( -0.2404514 -0.1746982 0.9228376 )
39 Si tau( 39) = ( -0.1902049 -0.2617951 0.8665808 )
40 C tau( 40) = ( -0.0918425 -0.2826624 0.9228376 )
number of k points= 16
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0833333
k( 2) = ( 0.0000000 0.0000000 0.4936224), wk = 0.1666667
k( 3) = ( 0.0000000 0.0000000 0.9872448), wk = 0.1666667
k( 4) = ( 0.0000000 0.0000000 -1.4808672), wk = 0.0833333
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0833333
k( 6) = ( 0.0000000 -0.5000000 0.4936224), wk = 0.1666667
k( 7) = ( 0.0000000 -0.5000000 0.9872448), wk = 0.1666667
k( 8) = ( 0.0000000 -0.5000000 -1.4808672), wk = 0.0833333
k( 9) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0833333
k( 10) = ( -0.5000000 -0.5000000 0.4936224), wk = 0.1666667
k( 11) = ( -0.5000000 -0.5000000 0.9872448), wk = 0.1666667
k( 12) = ( -0.5000000 -0.5000000 -1.4808672), wk = 0.0833333
k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0833333
k( 14) = ( -0.5000000 0.0000000 -0.4936224), wk = 0.1666667
k( 15) = ( -0.5000000 0.0000000 -0.9872448), wk = 0.1666667
k( 16) = ( -0.5000000 0.0000000 1.4808672), wk = 0.0833333
G cutoff = 4631.3575 ( 445365 G-vectors) FFT grid: (144,144, 48)
nbndx = 80 nbnd = 80 natomwfc = 160 npwx = 55788
nelec = 160.00 nkb = 520 ngl = 21720
The initial density is read from file SiC_tubo_10x0_
Starting wfc from file
total cpu time spent up to now is 144.00 secs
iteration # 1 ecut= 50.00 ryd beta=0.70
Conjugate-gradient style diagonalization
IOS = 36
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 10
i/o error in davcio
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
The input:
&CONTROL
title = 'SiC nanotubo (10,0)' ,
calculation = 'relax' ,
restart_mode = 'restart' ,
outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' ,
pseudo_dir = '/home2/rveiga/pwscf/pseudo' ,
prefix = 'SiC_tubo_10x0_' ,
tstress = .true. ,
tprnfor = .true. ,
tefield = .false. ,
/
&SYSTEM
ibrav = 8 ,
a = 16.000000 ,
b = 16.000000 ,
c = 5.4022400 ,
nat = 40 ,
ntyp = 2 ,
ecutwfc = 50 ,
ecutrho = 200 ,
/
&ELECTRONS
diagonalization = 'cg' ,
diago_cg_maxiter = 100,
/
&ions
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
C 12.01070 C.pbe.UPF
Si 28.08550 Si.pbe.UPF
ATOMIC_POSITIONS angstrom
Si -4.190747588 -3.044757516 11.162718476
C -2.795729044 -3.847992579 12.060852994
Si -1.600722647 -4.926521055 11.162717842
C 0.000001268 -4.756383534 12.060853150
Si 1.600725007 -4.926521596 11.162718770
C 2.795731476 -3.847993422 12.060853167
Si 4.190748942 -3.044756226 11.162717803
C 4.523587436 -1.469801550 12.060853190
Si 5.180051253 0.000000694 11.162718733
C 4.523589745 1.469803935 12.060853216
Si 4.190749659 3.044758363 11.162717988
C 2.795730851 3.847993473 12.060853044
Si 1.600723695 4.926520842 11.162718594
C 0.000000041 4.756382431 12.060853090
Si -1.600723820 4.926520895 11.162717958
C -2.795730519 3.847992685 12.060852971
Si -4.190748360 3.044756410 11.162718456
C -4.523587922 1.469802077 12.060852941
Si -5.180051403 -0.000000600 11.162717996
C -4.523588465 -1.469803510 12.060853026
Si -0.000002654 -5.177544927 13.865293482
C 1.469510317 -4.522685823 14.765401504
Si 3.043287487 -4.188717876 13.865293497
C 3.847150315 -2.795117525 14.765402457
Si 4.924134839 -1.599951492 13.865293530
C 4.755432380 0.000001215 14.765401635
Si 4.924136880 1.599953559 13.865293554
C 3.847153015 2.795120144 14.765402158
Si 3.043286323 4.188718335 13.865293276
C 1.469508211 4.522682339 14.765401280
Si -0.000003631 5.177544012 13.865293341
C -1.469481642 4.522600037 14.765402001
Si -3.043280413 4.188721722 13.865293159
C -3.847221793 2.795169566 14.765401062
Si -4.924137438 1.599944917 13.865293132
C -4.755344224 -0.000000802 14.765401847
Si -4.924137902 -1.599946427 13.865293269
C -3.847222292 -2.795170930 14.765401286
Si -3.043278787 -4.188721885 13.865293237
C -1.469479562 -4.522598407 14.765402183
K_POINTS automatic
2 2 6 0 0 0
What's wrong now? <:-(
[]s,
Roberto
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