[Pw_forum] relax
Michele Tosolini
mtoso at ts.infn.it
Thu Jan 29 15:44:53 CET 2004
hello,
i'm making simple tests with the new pw 1.3.0 version of the code.
I use i.f.c-8.0 with mkl-6.1 on a linux pc.
I have this stop problem, trying to relax with damped dynamics.
forrtl: severe (59): list-directed I/O syntax error, unit 4, file
/tmp//silicon.md
I notice that some silicon coordinates are set to 'infinity' after
few dynamical steps ?!
I attach the input, output and silicon.md files .
thanks.
I
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3.328225239784213E-005 -9.984675719352636E-005 3.328225239784213E-005
-0.240033282252398 0.720099846757194 -0.240033282252398
Infinity -Infinity Infinity
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1.238657086937464E-007 -3.715971260812391E-007 1.238657086937464E-007
-1.238657086937464E-007 3.715971260812391E-007 -1.238657086937464E-007
1.238657086937464E-007 -3.715971260812391E-007 1.238657086937464E-007
-1.238657086937464E-007 3.715971260812391E-007 -1.238657086937464E-007
-3.328225239784213E-005 -3.328225239784212E-005 -3.328225239784212E-005
0.240033282252398 0.240033282252398 0.240033282252398
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.240000000000000 0.240000000000000 0.240000000000000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-5.10000000000000 0.000000000000000E+000 5.10000000000000
0.000000000000000E+000 5.10000000000000 5.10000000000000
-5.10000000000000 5.10000000000000 0.000000000000000E+000
-26.0100000000000 -26.0100000000000 26.0100000000000
26.0100000000000 26.0100000000000 26.0100000000000
-26.0100000000000 26.0100000000000 -26.0100000000000
265.302000000000 -15.8397787582009 -15.8398446760938
-6.591789294496664E-005 6.725708120410806E-005 -4.596742974034973E-005
-1.219525104497426E-002 -6.591789294496664E-005 6.725708120410806E-005
-4.596742974034973E-005 -1.219525104497426E-002 -26.0100000000000
-26.0100000000000 26.0100000000000 26.0100000000000
26.0100000000000 26.0100000000000 -26.0100000000000
26.0100000000000 -26.0100000000000
2 1 0
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Program PWSCF v.1.3.0 starts ...
Today is 29Jan2004 at 15:33: 5
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
warning: symmetry operation # 6 not allowed. fractional translation:
0.2400000 0.2800000 0.2400000 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
0.2400000 0.2800000 0.2400000 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
0.2400000 0.2800000 0.2400000 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
0.2400000 0.2800000 0.2400000 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
0.2400000 0.2800000 0.2400000 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
0.2400000 0.2800000 0.2400000 in crystal coordinates
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
iswitch = 3 nstep = 50
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
Si 4.00 28.00000 Si( 1.00)
6 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2400000 0.2400000 0.2400000 )
number of k points= 30
cart. coord. in units 2pi/a_0
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0468750
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0468750
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
k( 11) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0156250
k( 12) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0468750
k( 13) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0468750
k( 14) = ( -0.3750000 -0.3750000 -0.6250000), wk = 0.0468750
k( 15) = ( 0.3750000 0.3750000 -0.6250000), wk = 0.0468750
k( 16) = ( -0.1250000 -0.1250000 -0.3750000), wk = 0.0468750
k( 17) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0468750
k( 18) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0468750
k( 19) = ( -0.1250000 -0.6250000 -0.1250000), wk = 0.0468750
k( 20) = ( -0.6250000 0.1250000 0.8750000), wk = 0.0937500
k( 21) = ( -0.6250000 -0.1250000 -0.8750000), wk = 0.0937500
k( 22) = ( 0.6250000 0.1250000 -0.8750000), wk = 0.0937500
k( 23) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0937500
k( 24) = ( -0.3750000 0.1250000 -0.6250000), wk = 0.0937500
k( 25) = ( 0.3750000 -0.1250000 -0.6250000), wk = 0.0937500
k( 26) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0468750
k( 27) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0468750
k( 28) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0156250
k( 29) = ( -0.3750000 -0.3750000 -1.1250000), wk = 0.0468750
k( 30) = ( 0.3750000 0.3750000 -1.1250000), wk = 0.0468750
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
nbndx = 8 nbnd = 4 natomwfc = 8 npwx = 350
nelec = 8.00 nkb = 8 ngl = 65
Initial potential from superposition of free atoms
starting charge = 7.99901
Starting wfc are atomic
total cpu time spent up to now is 0.70 secs
iteration # 1 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total energy = -15.83287841 ryd
estimated scf accuracy < 0.06251677 ryd
total cpu time spent up to now is 1.29 secs
iteration # 2 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 7.81E-04, avg # of iterations = 3.1
total energy = -15.83949108 ryd
estimated scf accuracy < 0.00197738 ryd
total cpu time spent up to now is 1.90 secs
iteration # 3 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 2.47E-05, avg # of iterations = 3.4
total energy = -15.83976509 ryd
estimated scf accuracy < 0.00004128 ryd
total cpu time spent up to now is 2.56 secs
iteration # 4 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 5.16E-07, avg # of iterations = 4.0
total energy = -15.83977856 ryd
estimated scf accuracy < 0.00000038 ryd
total cpu time spent up to now is 3.33 secs
iteration # 5 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.78E-09, avg # of iterations = 4.2
total energy = -15.83977875 ryd
estimated scf accuracy < 0.00000001 ryd
total cpu time spent up to now is 4.11 secs
iteration # 6 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.66E-10, avg # of iterations = 3.7
! total energy = -15.83977876 ryd
estimated scf accuracy < 0.00000000 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.03248595 -0.03248595 -0.03248595
atom 2 type 1 force = 0.03248595 0.03248595 0.03248595
Total force = 0.194916 Total SCF correction = 0.000015
entering subroutine stress ...
total stress (a.u.) (kbar) P= -6.73
-0.00004578 0.00016359 0.00016359 -6.73 24.06 24.06
0.00016359 -0.00004578 0.00016359 24.06 -6.73 24.06
0.00016359 0.00016359 -0.00004578 24.06 24.06 -6.73
Damped Dynamics Minimization
convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-02
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
WARNING: e file was present; old file deleted
WARNING: eal file was present; old file deleted
WARNING: ave file was present; old file deleted
WARNING: p file was present; old file deleted
WARNING: avec file was present; old file deleted
WARNING: tv file was present; old file deleted
new positions in cryst coord
Si 0.000033282 -0.000099847 0.000033282
Si -0.240033282 0.720099847 -0.240033282
new positions in cart coord (alat unit)
Si -0.000033282 -0.000033282 -0.000033282
Si 0.240033282 0.240033282 0.240033282
Ekin = 0.00000000 Ryd T = 0.0 K Etot = -15.83977876
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.35 secs
iteration # 1 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.66E-10, avg # of iterations = 6.0
total energy = -15.83984467 ryd
estimated scf accuracy < 0.00000002 ryd
total cpu time spent up to now is 7.44 secs
iteration # 2 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 2.03E-10, avg # of iterations = 3.4
! total energy = -15.83984468 ryd
estimated scf accuracy < 0.00000000 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.03224057 -0.03224057 -0.03224057
atom 2 type 1 force = 0.03224057 0.03224057 0.03224057
Total force = 0.193443 Total SCF correction = 0.000017
entering subroutine stress ...
total stress (a.u.) (kbar) P= -6.79
-0.00004614 0.00016232 0.00016232 -6.79 23.88 23.88
0.00016232 -0.00004614 0.00016232 23.88 -6.79 23.88
0.00016232 0.00016232 -0.00004614 23.88 23.88 -6.79
Entering Dynamics; it = 2 time = 0.00097 pico-seconds
new positions in cryst coord
Si Infinity -Infinity Infinity
Si -0.240057993 0.720173978 -0.240057993
new positions in cart coord (alat unit)
Si NaN NaN NaN
Si 0.240057993 0.240057993 0.240057993
Ekin = 0.00006726 Ryd T = 7.1 K Etot = -15.83977742
NEW-OLD atomic charge density approx. for the potential
Warning: negative or imaginary starting charge NaN NaN 1
total cpu time spent up to now is 10.20 secs
iteration # 1 ecut= 18.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 2.03E-10, avg # of iterations = 3.0
! total energy = NaN ryd
estimated scf accuracy < NaN ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = NaN NaN NaN
atom 2 type 1 force = NaN NaN NaN
Total force = NaN Total SCF correction = NaN
entering subroutine stress ...
total stress (a.u.) (kbar) P= NaN
NaN NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN NaN
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&control
calculation = 'relax'
restart_mode='from_scratch',
prefix='silicon',
tstress = .true.
tprnfor = .true.
pseudo_dir = '/home/mtoso/pseudo//',
outdir='/tmp//'
dt=20,
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =18.0,
/
&electrons
diagonalization='cg'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&ions
ion_dynamics='damp',
/
ATOMIC_SPECIES
Si 28 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.24 0.24 0.24
K_POINTS {automatic}
4 4 4 1 1 1
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