[Pw_forum] WARNING: something is going wrong
Alberto Milani
alberto.milani at chem.polimi.it
Mon Sep 26 15:33:22 CEST 2005
Dear all,
I'm a new PWscf user and I have a question about a relax calculation.
In the output I have found the following message:
WARNING : something is going wrong
resetting bfgs history
new conv_thr = 0.0000000100
Then the calculation goes on but the number of bfgs steps is always the same
till the end of the calculation and this looks strange to me (a larger part
of the output follows at the end of this mail).
This warning message occurs a different number of times in the output but the
calculation seems to finish correctly.
What does it exactly mean ?
I have noticed that also another user had the same problem, but I found no
answer in the forum.
Thanks in advance
The input for the calculation was:
&control
calculation='relax'
title='Opt geometria cella fissa per $
verbosity = 'high',
tstress = .TRUE.,
tprnfor = .TRUE.,
nstep = 1024,
etot_conv_thr = 1.0D-6,
forc_conv_thr = 1.0D-6,
restart_mode='from_scratch',
prefix='$nome',
pseudo_dir = './pseudo/',
outdir='./out/'
/
&system
ibrav= 6,
a = 10.0,
b = 10.0,
c = 2.5522,
cosab = 0.0,
cosac = 0.0,
cosbc = 0.0,
nat = 2,
ntyp = 1,
ecutwfc = 35,
ecutrho = 350,
nosym = .FALSE. ,
occupations ='tetrahedra',
/
&electrons
conv_thr = 1.0d-6,
mixing_mode = 'plain',
mixing_beta = 0.7,
electron_maxstep = 512,
diagonalization = 'david',
/
&ions
upscale = 100.0,
ion_dynamics = 'bfgs',
lbfgs_ndim = 1,
/
ATOMIC_SPECIES
C 12.00 C.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
C 0.0 0.0 -0.60022
C 0.0 0.0 0.60022
K_POINTS {automatic}
1 1 70 0 0 0
Output:
number of scf cycles = 163
number of bfgs steps = 9
energy old = -22.6453264058 ryd
energy new = -22.6453264054 ryd
CASE: energy_new > energy_old
new trust radius = 0.0000008222 bohr
WARNING : something is going wrong
resetting bfgs history
new conv_thr = 0.0000000100
ATOMIC_POSITIONS (angstrom)
C 0.000000000 0.000000000 -0.632152788
C 0.000000000 0.000000000 0.632152788
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31761.70 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.00E-05, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization (with overlap)
ethr = 2.65E-10, avg # of iterations = 1.0
total cpu time spent up to now is 31875.66 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6061 PWs) bands (ev):
-20.6810 -13.4651 -9.7324 -9.7324 -0.2654 1.2893 1.2893 1.5008
k = 0.0000 0.0000 0.0557 ( 6077 PWs) bands (ev):
-20.6784 -13.4708 -9.7280 -9.7280 -0.2608 1.2939 1.2939 1.5053
k = 0.0000 0.0000 0.1113 ( 6077 PWs) bands (ev):
-20.6705 -13.4876 -9.7149 -9.7149 -0.2473 1.3078 1.3078 1.5187
k = 0.0000 0.0000 0.1670 ( 6077 PWs) bands (ev):
-20.6573 -13.5155 -9.6929 -9.6929 -0.2247 1.3310 1.3310 1.5410
k = 0.0000 0.0000 0.2226 ( 6093 PWs) bands (ev):
-20.6389 -13.5543 -9.6621 -9.6621 -0.1931 1.3635 1.3635 1.5723
k = 0.0000 0.0000 0.2783 ( 6105 PWs) bands (ev):
-20.6152 -13.6038 -9.6226 -9.6226 -0.1524 1.4052 1.4052 1.6125
k = 0.0000 0.0000 0.3339 ( 6093 PWs) bands (ev):
-20.5862 -13.6635 -9.5742 -9.5742 -0.1028 1.4562 1.4562 1.6616
k = 0.0000 0.0000 0.3896 ( 6101 PWs) bands (ev):
-20.5521 -13.7332 -9.5171 -9.5171 -0.0441 1.5165 1.5165 1.7197
k = 0.0000 0.0000 0.4453 ( 6069 PWs) bands (ev):
-20.5128 -13.8124 -9.4512 -9.4512 0.0236 1.5803 1.5861 1.7866
k = 0.0000 0.0000 0.5009 ( 6073 PWs) bands (ev):
-20.4684 -13.9006 -9.3766 -9.3766 0.1002 1.6582 1.6649 1.8624
k = 0.0000 0.0000 0.5566 ( 6081 PWs) bands (ev):
-20.4188 -13.9975 -9.2932 -9.2932 0.1859 1.7492 1.7530 1.9471
k = 0.0000 0.0000 0.6122 ( 6105 PWs) bands (ev):
-20.3642 -14.1024 -9.2011 -9.2011 0.2805 1.8503 1.8503 2.0407
k = 0.0000 0.0000 0.6679 ( 6097 PWs) bands (ev):
-20.3045 -14.2147 -9.1002 -9.1002 0.3840 1.9568 1.9569 2.1430
k = 0.0000 0.0000 0.7236 ( 6085 PWs) bands (ev):
-20.2398 -14.3340 -8.9906 -8.9906 0.4965 2.0727 2.0727 2.2542
k = 0.0000 0.0000 0.7792 ( 6073 PWs) bands (ev):
-20.1702 -14.4597 -8.8724 -8.8724 0.6178 2.1975 2.1975 2.3742
k = 0.0000 0.0000 0.8349 ( 6069 PWs) bands (ev):
-20.0957 -14.5912 -8.7454 -8.7454 0.7481 2.3308 2.3308 2.5029
k = 0.0000 0.0000 0.8905 ( 6089 PWs) bands (ev):
-20.0164 -14.7280 -8.6098 -8.6098 0.8871 2.3451 2.3451 2.4831
k = 0.0000 0.0000 0.9462 ( 6081 PWs) bands (ev):
-19.9324 -14.8695 -8.4656 -8.4656 1.0349 1.9589 1.9589 2.6309
k = 0.0000 0.0000 1.0018 ( 6081 PWs) bands (ev):
-19.8437 -15.0153 -8.3128 -8.3128 1.1915 1.5683 1.5683 2.7926
k = 0.0000 0.0000 1.0575 ( 6073 PWs) bands (ev):
-19.7503 -15.1647 -8.1513 -8.1513 1.1786 1.1786 1.3568 2.9639
k = 0.0000 0.0000 1.1132 ( 6065 PWs) bands (ev):
-19.6525 -15.3172 -7.9813 -7.9813 0.7911 0.7911 1.5307 3.1445
k = 0.0000 0.0000 1.1688 ( 6077 PWs) bands (ev):
-19.5502 -15.4726 -7.8028 -7.8028 0.4063 0.4063 1.7131 3.3344
k = 0.0000 0.0000 1.2245 ( 6085 PWs) bands (ev):
-19.4436 -15.6301 -7.6159 -7.6159 0.0251 0.0251 1.9041 3.6450
k = 0.0000 0.0000 1.2801 ( 6069 PWs) bands (ev):
-19.3328 -15.7894 -7.4204 -7.4204 -0.3517 -0.3517 2.1033 3.8418
k = 0.0000 0.0000 1.3358 ( 6057 PWs) bands (ev):
-19.2178 -15.9501 -7.2166 -7.2166 -0.7239 -0.7239 2.3108 4.0467
k = 0.0000 0.0000 1.3914 ( 6021 PWs) bands (ev):
-19.0989 -16.1118 -7.0044 -7.0044 -1.0908 -1.0908 2.5264 4.2595
k = 0.0000 0.0000 1.4471 ( 6005 PWs) bands (ev):
-18.9761 -16.2740 -6.7840 -6.7840 -1.4522 -1.4522 2.7498 4.4801
k = 0.0000 0.0000 1.5028 ( 6001 PWs) bands (ev):
-18.8495 -16.4365 -6.5555 -6.5555 -1.8077 -1.8077 2.9810 4.7083
k = 0.0000 0.0000 1.5584 ( 6001 PWs) bands (ev):
-18.7195 -16.5987 -6.3187 -6.3187 -2.1569 -2.1569 3.2194 4.9438
k = 0.0000 0.0000 1.6141 ( 5989 PWs) bands (ev):
-18.5860 -16.7604 -6.0741 -6.0741 -2.4994 -2.4994 3.4649 5.1861
k = 0.0000 0.0000 1.6697 ( 5989 PWs) bands (ev):
-18.4494 -16.9212 -5.8218 -5.8218 -2.8348 -2.8348 3.7168 5.4348
k = 0.0000 0.0000 1.7254 ( 5974 PWs) bands (ev):
-18.3100 -17.0806 -5.5622 -5.5622 -3.1626 -3.1626 3.9747 5.6877
k = 0.0000 0.0000 1.7811 ( 5970 PWs) bands (ev):
-18.1683 -17.2379 -5.2963 -5.2963 -3.4817 -3.4817 4.2377 5.8284
k = 0.0000 0.0000 1.8367 ( 5990 PWs) bands (ev):
-18.0257 -17.3919 -5.0261 -5.0261 -3.7899 -3.7899 4.5046 5.5847
k = 0.0000 0.0000 1.8924 ( 5986 PWs) bands (ev):
-17.8870 -17.5372 -4.7617 -4.7617 -4.0772 -4.0772 4.7731 5.3218
k = 0.0000 0.0000-1.9480 ( 6010 PWs) bands (ev):
-17.7985 -17.6281 -4.5929 -4.5929 -4.2536 -4.2536 5.0037 5.0927
the Fermi energy is -4.5268 ev
! total energy = -22.64532640 ryd
estimated scf accuracy < 2.2E-09 ryd
band energy sum = -7.45594375 ryd
one-electron contribution = -66.16342565 ryd
hartree contribution = 33.77201522 ryd
xc contribution = -6.79710281 ryd
ewald contribution = 16.54318684 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000007
atom 2 type 1 force = 0.00000000 0.00000000 0.00000007
Total force = 0.000000 Total SCF correction = 0.000073
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -0.13
-0.00000076 -0.00000000 0.00000000 -0.11 -0.00 0.00
-0.00000000 -0.00000076 0.00000000 -0.00 -0.11 0.00
0.00000000 0.00000000 -0.00000108 0.00 0.00 -0.16
kinetic stress (kbar) 845.48 0.00 0.00
0.00 845.48 0.00
0.00 0.00 574.07
local stress (kbar) 206.44 0.00 -0.00
0.00 206.44 -0.00
-0.00 -0.00 -7202.63
nonloc. stress (kbar) 251.31 0.00 0.00
0.00 251.31 0.00
0.00 0.00 288.40
hartree stress (kbar) 0.57 -0.00 0.00
-0.00 0.57 -0.00
0.00 -0.00 2867.07
exc-cor stress (kbar) -183.30 -0.00 0.00
-0.00 -183.30 -0.00
0.00 -0.00 -173.32
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) -1120.63 -0.00 0.00
-0.00 -1120.63 0.00
0.00 0.00 3646.25
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
bfgs converged in 164 scf cycles and 9 bfgs steps
End of BFGS geometry calculation
Final energy = -22.6453264050 ryd
Saving the approximate inverse hessian
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.256670000
ATOMIC_POSITIONS (angstrom)
C 0.000000000 0.000000000 -0.632152788
C 0.000000000 0.000000000 0.632152788
Writing file cc.save for program phonon
More information about the users
mailing list