[Pw_forum] Error in ph.x calculation: eigenvectors not orthogonal
Pablo García Risueño
garcia.risueno at gmail.com
Tue Mar 14 02:47:06 CET 2017
Dear Espresso community
I have one problem when running ph.x: the obtained eigenvectors of the
dynamical matrix are not orthogonal among them. I thought that the problem
may be due to a wrong minimum of the nuclear positions, but the forces look
ok (you can see them below; the input files of the pw.x and ph.x runs are
also below). The execution finishes normally.
I would be very grateful if you could give me a hint of what is the reason
for the calculations to fail, or any way to make them work. Best regards.
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000731 -0.00000064 0.00000731
atom 2 type 1 force = -0.00000749 0.00000668 -0.00000011
atom 3 type 1 force = -0.00000530 0.00000468 -0.00000530
atom 4 type 1 force = -0.00000011 0.00000668 -0.00000749
atom 5 type 1 force = 0.00000690 -0.00000755 -0.00000025
atom 6 type 1 force = -0.00000025 -0.00000755 0.00000690
atom 7 type 1 force = -0.00000863 0.00000927 -0.00000863
atom 8 type 1 force = -0.00000761 -0.00000019 -0.00000761
atom 9 type 1 force = -0.00000546 0.00000630 -0.00000464
atom 10 type 1 force = -0.00000464 0.00000630 -0.00000546
atom 11 type 1 force = 0.00000546 -0.00000464 0.00000546
atom 12 type 1 force = 0.00000885 -0.00000903 0.00000885
atom 13 type 1 force = 0.00000576 -0.00000584 0.00000465
atom 14 type 1 force = 0.00000465 -0.00000584 0.00000576
atom 15 type 2 force = -0.00001000 -0.00001489 -0.00001000
atom 16 type 2 force = -0.00001389 -0.00001115 0.00000992
atom 17 type 2 force = 0.00000992 -0.00001115 -0.00001389
atom 18 type 2 force = -0.00000261 0.00000755 -0.00000193
atom 19 type 2 force = -0.00000193 0.00000755 -0.00000261
atom 20 type 2 force = -0.00000659 0.00000339 -0.00000238
atom 21 type 2 force = -0.00000238 0.00000339 -0.00000659
atom 22 type 2 force = -0.00001148 0.00000988 0.00001277
atom 23 type 2 force = 0.00001277 0.00000988 -0.00001148
atom 24 type 2 force = 0.00000089 -0.00000039 0.00000089
atom 25 type 2 force = 0.00001027 0.00001296 0.00001027
atom 26 type 2 force = -0.00000223 0.00000482 -0.00000851
atom 27 type 2 force = -0.00000851 0.00000482 -0.00000223
atom 28 type 2 force = 0.00000304 -0.00000740 0.00000241
atom 29 type 2 force = 0.00000241 -0.00000740 0.00000304
atom 30 type 2 force = 0.00000827 -0.00000262 0.00000408
atom 31 type 2 force = 0.00000408 -0.00000262 0.00000827
atom 32 type 2 force = -0.00000102 0.00000010 -0.00000102
atom 33 type 2 force = 0.00000251 -0.00000267 0.00000704
atom 34 type 2 force = 0.00000704 -0.00000267 0.00000251
Total force = 0.000070 Total SCF correction = 0.000000
bfgs converged in 4 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-13, force < 1.0E-12)
End of BFGS Geometry Optimization
Final energy = -182.7789223684 Ry
==========================================================
INPUT OF pw.x:
&CONTROL
calculation = 'scf',
disk_io='low',
tprnfor=.true.,
nstep = 2000,
restart_mode='from_scratch',
outdir='./',
pseudo_dir='/home/risueno/CalcsPengProject/QE_files/PP/',
/
&system
ibrav=0,a=18.0,
nat=34,ntyp=2,
ecutwfc=80d0,
nbnd=150,
/
&electrons
electron_maxstep=220,
conv_thr=1.0e-14,
mixing_beta=0.7,
mixing_mode='plain',
diagonalization='david'
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
H 1.007825035 H.pz-vbc.UPF
ATOMIC_POSITIONS { angstrom }
C 0.908099518 0.909072985 0.908099518
C 1.766996195 1.799797476 0.017370005
C 1.782275564 0.036507479 1.782275564
C 0.017370005 1.799797476 1.766996195
C 0.908097523 2.658674197 2.657688791
C 2.657688791 2.658674197 0.908097523
C 2.660598740 0.906220722 2.660598740
C 1.766982302 3.549358821 1.766982302
C 1.782282101 1.784586395 3.530252894
C 3.530252894 1.784586395 1.782282101
C 0.892853098 4.421922037 0.892853098
C 0.014494111 3.552261633 0.014494111
C 0.892860634 2.673965667 -0.855199847
C -0.855199847 2.673965667 0.892860634
H 0.265223287 0.278185022 0.265223287
H -0.613503972 1.156912666 2.409877928
H 2.409877928 1.156912666 -0.613503972
H 1.152702289 -0.620032581 2.408666545
H 2.408666545 -0.620032581 1.152702289
H 4.186830428 1.158207251 1.152730548
H 1.152730548 1.158207251 4.186830428
H 0.265228146 3.301569410 3.288566206
H 3.288566206 3.301569410 0.265228146
H 3.297419522 0.269422632 3.297419522
H 2.409864144 4.180236310 2.409864144
H 2.408677956 2.414180688 4.186763634
H 4.186763634 2.414180688 2.408677956
H 1.522420422 5.078464799 0.266458809
H 0.266458809 5.078464799 1.522420422
H -1.511717756 3.300385419 1.522426124
H 1.522426124 3.300385419 -1.511717756
H -0.622308432 4.189096503 -0.622308432
H 0.266491662 2.044396540 -1.511769115
H -1.511769115 2.044396540 0.266491662
CELL_PARAMETERS {cubic}
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
K_POINTS
1
0.0 0.0 0.0 1.0
=================================================
INPUT OF ph.x:
Phonons at Gamma
&inputph
tr2_ph=1.0d-12,
amass(1)=12.0107,
amass(2)=1.007825035,
outdir='./'
fildyn='dynG',
epsil=.true.
/
0.0 0.0 0.0
--
--
Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg
Tel. +49 040 42 83 84 82 7
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