[Pw_forum] Negative phonon frequencies at gamma point
Pablo García Risueño
garcia.risueno at gmail.com
Fri Apr 14 15:47:49 CEST 2017
Dear Espresso community
I come to you because I find a problem that I cannot solve. I am running
phonon calculations in different Si-H clusters. Some of them (the smallest
ones) work well, but for the rest I always find negative frequencies beyond
the 6th frequency (at q=0, I deal with isolated systems).
I obtain very nice relaxations (e.g. << Total force = 0.000093 >>) but
ph.x gives some negative frequencies beyond the 6th one:
freq ( 6) = -2.042467 [THz] = -68.129354 [cm-1]
freq ( 7) = -2.040393 [THz] = -68.060182 [cm-1]
freq ( 8) = -2.040381 [THz] = -68.059778 [cm-1]
freq ( 9) = 0.396144 [THz] = 13.213941 [cm-1]
When I run dynmat.x, the results get worse instead of improving:
10 -134.72 -4.0388 0.0499
11 -134.72 -4.0388 0.0499
12 -77.44 -2.3217 0.0000
13 -77.44 -2.3217 0.0000
14 -76.18 -2.2838 0.0000
15 -76.18 -2.2838 0.0000
16 -76.18 -2.2838 0.0000
17 -71.69 -2.1492 0.0201
18 -71.69 -2.1492 0.0201
19 -71.69 -2.1492 0.0201
20 -58.72 -1.7604 0.0000
21 -52.87 -1.5849 0.0000
22 -45.50 -1.3642 0.0000
23 -45.50 -1.3642 0.0000
24 -45.50 -1.3642 0.0000
25 -38.77 -1.1622 0.0000
26 -38.77 -1.1622 0.0000
27 2.10 0.0628 0.0103
28 2.10 0.0628 0.0103
29 2.10 0.0628 0.0103
30 31.92 0.9568 0.0000
I have tried many recommendations that I found at the forum (increase the
box size, reduce the conv_thr, try other pseudopotentials...) but
everything failed. Could you give me a clue on how this problem could be
solved? I am attaching a document with the input files and part of the
output informations.
Thank you very much. Best regards.
--
--
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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EXECUTION FILE:
mpirun -np 32 /home/QE_files/pw.x < inputfiles/geomopt.in > outputfiles/out_geomopt.out
mpirun -np 32 /home/QE_files/pw.x < scf.in > outputfiles/out_scf0.out
mpirun -np 32 /home/QE_files/ph.x < inputfiles/dyneq.in > outputfiles/out_dyneq.out
mpirun -np 32 /home/QE_files/dynmat.x < dynmat.in > outputfiles/out_dynmat.out
=========================================================================================
=========================================================================================
INPUT FILES:
geomopt.in:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch',
prefix='',
outdir = './',
pseudo_dir = '/home/risueno/CalcsPengProject/QE_files/PP/' ,
forc_conv_thr = 1.0D-15 ,
etot_conv_thr = 1.0D-16 ,
/
&system
ibrav = 0, a=29,
nat= 119, ntyp= 2,
ecutwfc = 30d0,
nbnd = 220,
/
&electrons
conv_thr = 1.0e-18,
electron_maxstep=150,
mixing_beta = 0.7,
mixing_mode = 'plain',
diagonalization = 'david'
/
&IONS
/
ATOMIC_SPECIES
Si 28.085 Si.pbe-hgh.UPF
H 1.007825035 H.pbe-hgh.UPF
ATOMIC_POSITIONS {angstrom}
Si -1.338835603 -4.029777859 -1.338835603
Si -4.029777859 -1.338835603 -1.338835603
Si -1.338835603 -1.338835603 -4.029777859
Si 1.365408625 -4.049931193 -4.049931193
Si 4.049931193 -4.049931193 -1.365408625
Si 1.353136454 -1.353136454 -1.353136454
Si 4.049931193 -1.365408625 -4.049931193
Si -4.049931193 1.365408625 -4.049931193
Si -1.353136454 1.353136454 -1.353136454
Si -4.049931193 4.049931193 -1.365408625
Si -1.365408625 4.049931193 -4.049931193
Si 1.338835603 1.338835603 -4.029777859
Si 4.029777859 1.338835603 -1.338835603
Si 1.338835603 4.029777859 -1.338835603
Si -4.049931193 -4.049931193 1.365408625
Si -1.365408625 -4.049931193 4.049931193
Si -4.049931193 -1.365408625 4.049931193
Si -1.353136454 -1.353136454 1.353136454
Si 1.338835603 -4.029777859 1.338835603
Si 1.338835603 -1.338835603 4.029777859
Si 4.029777859 -1.338835603 1.338835603
Si -4.029777859 1.338835603 1.338835603
Si -1.338835603 1.338835603 4.029777859
Si -1.338835603 4.029777859 1.338835603
Si 1.353136454 1.353136454 1.353136454
Si 4.049931193 1.365408625 4.049931193
Si 1.365408625 4.049931193 4.049931193
Si 4.049931193 4.049931193 1.365408625
Si 0.010049433 -2.704252476 -2.704252476
Si -2.704252476 0.010049433 -2.704252476
Si -0.010049433 2.704252476 -2.704252476
Si 2.704252476 -0.010049433 -2.704252476
Si 0.000000000 0.000000000 -5.375747359
Si -2.704252476 -2.704252476 0.010049433
Si -0.010049433 -2.704252476 2.704252476
Si 2.704252476 -2.704252476 -0.010049433
Si 0.000000000 -5.375747359 0.000000000
Si -2.704252476 -0.010049433 2.704252476
Si -2.704252476 2.704252476 -0.010049433
Si -5.375747359 0.000000000 -0.000000000
Si 0.010049433 2.704252476 2.704252476
Si 2.704252476 0.010049433 2.704252476
Si 2.704252476 2.704252476 0.010049433
Si 0.000000000 -0.000000000 0.000000000
Si 5.375747359 -0.000000000 -0.000000000
Si 0.000000000 5.375747359 -0.000000000
Si 0.000000000 0.000000000 5.375747359
Si 2.865812804 -5.385943854 -2.865812804
Si 2.865812804 -2.865812804 -5.385943854
Si 5.385943854 -2.865812804 -2.865812804
Si -5.385943854 2.865812804 -2.865812804
Si -2.865812804 2.865812804 -5.385943854
Si -2.865812804 5.385943854 -2.865812804
Si -5.385943854 -2.865812804 2.865812804
Si -2.865812804 -5.385943854 2.865812804
Si 5.385943854 2.865812804 2.865812804
Si 2.865812804 5.385943854 2.865812804
Si -2.865812804 -2.865812804 5.385943854
Si 2.865812804 2.865812804 5.385943854
H -2.215372573 -4.888386300 -2.215372573
H -4.888386300 -2.215372573 -2.215372573
H -2.215372573 -2.215372573 -4.888386300
H 0.488055460 -4.915973832 -4.915973832
H 4.915973832 -4.915973832 -0.488055460
H 4.915973832 -0.488055460 -4.915973832
H -4.915973832 0.488055460 -4.915973832
H -4.915973832 4.915973832 -0.488055460
H -0.488055460 4.915973832 -4.915973832
H 2.215372573 2.215372573 -4.888386300
H 4.888386300 2.215372573 -2.215372573
H 2.215372573 4.888386300 -2.215372573
H -4.915973832 -4.915973832 0.488055460
H -0.488055460 -4.915973832 4.915973832
H -4.915973832 -0.488055460 4.915973832
H 2.215372573 -4.888386300 2.215372573
H 2.215372573 -2.215372573 4.888386300
H 4.888386300 -2.215372573 2.215372573
H -4.888386300 2.215372573 2.215372573
H -2.215372573 2.215372573 4.888386300
H -2.215372573 4.888386300 2.215372573
H 4.915973832 0.488055460 4.915973832
H 0.488055460 4.915973832 4.915973832
H 4.915973832 4.915973832 0.488055460
H 0.858886462 -0.858886462 -6.258542966
H -0.858886462 0.858886462 -6.258542966
H 0.858886462 -6.258542966 -0.858886462
H -0.858886462 -6.258542966 0.858886462
H -6.258542966 0.858886462 -0.858886462
H -6.258542966 -0.858886462 0.858886462
H 6.258543966 -0.858886462 -0.858886462
H 6.258543966 0.858886462 0.858886462
H -0.858886462 6.258543966 -0.858886462
H 0.858886462 6.258543966 0.858886462
H -0.858886462 -0.858886462 6.258543966
H 0.858886462 0.858886462 6.258543966
H 2.230332566 -6.585855556 -2.230332566
H 3.874256002 -5.869856723 -3.874256002
H 3.874256002 -3.874256002 -5.869856723
H 2.230332566 -2.230332566 -6.585855556
H 5.869857723 -3.874256002 -3.874256002
H 6.585856556 -2.230332566 -2.230332566
H -6.585855556 2.230332566 -2.230332566
H -5.869856723 3.874256002 -3.874256002
H -2.230332566 2.230332566 -6.585855556
H -3.874256002 3.874256002 -5.869856723
H -3.874256002 5.869857723 -3.874256002
H -2.230332566 6.585856556 -2.230332566
H -5.869856723 -3.874256002 3.874256002
H -6.585855556 -2.230332566 2.230332566
H -3.874256002 -5.869856723 3.874256002
H -2.230332566 -6.585855556 2.230332566
H 6.585856556 2.230332566 2.230332566
H 5.869857723 3.874256002 3.874256002
H 2.230332566 6.585856556 2.230332566
H 3.874256002 5.869857723 3.874256002
H -3.874256002 -3.874256002 5.869857723
H -2.230332566 -2.230332566 6.585856556
H 2.230332566 2.230332566 6.585856556
H 3.874256002 3.874256002 5.869857723
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
=========================================================================================
scf.in:
&CONTROL
calculation = 'scf',
disk_io='low',
tprnfor=.true.,
nstep = 2000,
restart_mode='from_scratch',
pseudo_dir='/home/risueno/CalcsPengProject/QE_files/PP/',
/
&system
ibrav=0,a=29,
nat=119,ntyp=2,
ecutwfc=30d0,
nbnd=220,
/
&electrons
conv_thr=1.0e-17,
electron_maxstep=150,
mixing_beta=0.7,
mixing_mode='plain',
diagonalization='david'
/
ATOMIC_SPECIES
Si 28.085 Si.pz-vbc.UPF
H 1.007825035 H.pz-vbc.UPF
ATOMIC_POSITIONS {angstrom}
Si -1.353006268 -4.078035337 -1.353006268
Si -4.078035337 -1.353006268 -1.353006268
Si -1.353006268 -1.353006268 -4.078035337
Si 1.394601414 -4.106172445 -4.106172445
Si 4.106172445 -4.106172445 -1.394601414
Si 1.371951108 -1.371951108 -1.371951108
Si 4.106172445 -1.394601414 -4.106172445
Si -4.106172445 1.394601414 -4.106172445
Si -1.371951108 1.371951108 -1.371951108
Si -4.106172445 4.106172445 -1.394601414
Si -1.394601414 4.106172445 -4.106172445
Si 1.353006268 1.353006268 -4.078035337
Si 4.078035337 1.353006268 -1.353006268
Si 1.353006268 4.078035337 -1.353006268
Si -4.106172445 -4.106172445 1.394601414
Si -1.394601414 -4.106172445 4.106172445
Si -4.106172445 -1.394601414 4.106172445
Si -1.371951108 -1.371951108 1.371951108
Si 1.353006268 -4.078035337 1.353006268
Si 1.353006268 -1.353006268 4.078035337
Si 4.078035337 -1.353006268 1.353006268
Si -4.078035337 1.353006268 1.353006268
Si -1.353006268 1.353006268 4.078035337
Si -1.353006268 4.078035337 1.353006268
Si 1.371951108 1.371951108 1.371951108
Si 4.106172445 1.394601414 4.106172445
Si 1.394601414 4.106172445 4.106172445
Si 4.106172445 4.106172445 1.394601414
Si 0.015032168 -2.741887353 -2.741887353
Si -2.741887353 0.015032168 -2.741887353
Si -0.015032168 2.741887353 -2.741887353
Si 2.741887353 -0.015032168 -2.741887353
Si 0.000000000 -0.000000000 -5.439560132
Si -2.741887353 -2.741887353 0.015032168
Si -0.015032168 -2.741887353 2.741887353
Si 2.741887353 -2.741887353 -0.015032168
Si 0.000000000 -5.439560132 0.000000000
Si -2.741887353 -0.015032168 2.741887353
Si -2.741887353 2.741887353 -0.015032168
Si -5.439560132 0.000000000 -0.000000000
Si 0.015032168 2.741887353 2.741887353
Si 2.741887353 0.015032168 2.741887353
Si 2.741887353 2.741887353 0.015032168
Si 0.000000000 0.000000000 0.000000000
Si 5.439560132 0.000000000 0.000000000
Si 0.000000000 5.439560132 0.000000000
Si 0.000000000 -0.000000000 5.439560132
Si 2.913474131 -5.461351014 -2.913474131
Si 2.913474131 -2.913474131 -5.461351014
Si 5.461351014 -2.913474131 -2.913474131
Si -5.461351014 2.913474131 -2.913474131
Si -2.913474131 2.913474131 -5.461351014
Si -2.913474131 5.461351014 -2.913474131
Si -5.461351014 -2.913474131 2.913474131
Si -2.913474131 -5.461351014 2.913474131
Si 5.461351014 2.913474131 2.913474131
Si 2.913474131 5.461351014 2.913474131
Si -2.913474131 -2.913474131 5.461351014
Si 2.913474131 2.913474131 5.461351014
H -2.229460827 -4.944348207 -2.229460827
H -4.944348207 -2.229460827 -2.229460827
H -2.229460827 -2.229460827 -4.944348207
H 0.513123357 -4.974191147 -4.974191147
H 4.974191147 -4.974191147 -0.513123357
H 4.974191147 -0.513123357 -4.974191147
H -4.974191147 0.513123357 -4.974191147
H -4.974191147 4.974191147 -0.513123357
H -0.513123357 4.974191147 -4.974191147
H 2.229460827 2.229460827 -4.944348207
H 4.944348207 2.229460827 -2.229460827
H 2.229460827 4.944348207 -2.229460827
H -4.974191147 -4.974191147 0.513123357
H -0.513123357 -4.974191147 4.974191147
H -4.974191147 -0.513123357 4.974191147
H 2.229460827 -4.944348207 2.229460827
H 2.229460827 -2.229460827 4.944348207
H 4.944348207 -2.229460827 2.229460827
H -4.944348207 2.229460827 2.229460827
H -2.229460827 2.229460827 4.944348207
H -2.229460827 4.944348207 2.229460827
H 4.974191147 0.513123357 4.974191147
H 0.513123357 4.974191147 4.974191147
H 4.974191147 4.974191147 0.513123357
H 0.852268509 -0.852268509 -6.335089647
H -0.852268509 0.852268509 -6.335089647
H 0.852268509 -6.335089647 -0.852268509
H -0.852268509 -6.335089647 0.852268509
H -6.335089647 0.852268509 -0.852268509
H -6.335089647 -0.852268509 0.852268509
H 6.335090647 -0.852268509 -0.852268509
H 6.335090647 0.852268509 0.852268509
H -0.852268509 6.335090647 -0.852268509
H 0.852268509 6.335090647 0.852268509
H -0.852268509 -0.852268509 6.335090647
H 0.852268509 0.852268509 6.335090647
H 2.285108452 -6.671456146 -2.285108452
H 3.921030744 -5.957399364 -3.921030744
H 3.921030744 -3.921030744 -5.957399364
H 2.285108452 -2.285108452 -6.671456146
H 5.957400364 -3.921030744 -3.921030744
H 6.671457146 -2.285108452 -2.285108452
H -6.671456146 2.285108452 -2.285108452
H -5.957399364 3.921030744 -3.921030744
H -2.285108452 2.285108452 -6.671456146
H -3.921030744 3.921030744 -5.957399364
H -3.921030744 5.957400364 -3.921030744
H -2.285108452 6.671457146 -2.285108452
H -5.957399364 -3.921030744 3.921030744
H -6.671456146 -2.285108452 2.285108452
H -3.921030744 -5.957399364 3.921030744
H -2.285108452 -6.671456146 2.285108452
H 6.671457146 2.285108452 2.285108452
H 5.957400364 3.921030744 3.921030744
H 2.285108452 6.671457146 2.285108452
H 3.921030744 5.957400364 3.921030744
H -3.921030744 -3.921030744 5.957400364
H -2.285108452 -2.285108452 6.671457146
H 2.285108452 2.285108452 6.671457146
H 3.921030744 3.921030744 5.957400364
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
=========================================================================================
dyneq.in:
Phonons of Si cluster at Gamma
&inputph
tr2_ph=1.0d-14,
amass(1)=28.085,
amass(2)=1.007825035,
outdir='./'
fildyn='dynG',
epsil=.true.
/
0.0 0.0 0.0
=========================================================================================
dynmat.in:
dynmat.x
&input fildyn='dynG', asr='simple' /
=========================================================================================
=========================================================================================
OUTPUT FILES (PART):
out_geomopt.out:
highest occupied, lowest unoccupied level (ev): -5.2709 -2.2927
! total energy = -533.25057349 Ry
Harris-Foulkes estimate = -533.25057349 Ry
estimated scf accuracy < 2.9E-19 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6727.15297612 Ry
hartree contribution = 3382.85038343 Ry
xc contribution = -182.11607797 Ry
ewald contribution = 2993.16809717 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000066 -0.00000681 -0.00000066
atom 2 type 1 force = -0.00000681 -0.00000066 -0.00000066
atom 3 type 1 force = -0.00000066 -0.00000066 -0.00000681
atom 4 type 1 force = 0.00000485 0.00000472 0.00000472
atom 5 type 1 force = -0.00000472 0.00000472 -0.00000485
atom 6 type 1 force = 0.00000167 -0.00000167 -0.00000167
atom 7 type 1 force = -0.00000472 -0.00000485 0.00000472
atom 8 type 1 force = 0.00000472 0.00000485 0.00000472
atom 9 type 1 force = -0.00000167 0.00000167 -0.00000167
atom 10 type 1 force = 0.00000472 -0.00000472 -0.00000485
atom 11 type 1 force = -0.00000485 -0.00000472 0.00000472
atom 12 type 1 force = 0.00000066 0.00000066 -0.00000681
atom 13 type 1 force = 0.00000681 0.00000066 -0.00000066
atom 14 type 1 force = 0.00000066 0.00000681 -0.00000066
atom 15 type 1 force = 0.00000472 0.00000472 0.00000485
atom 16 type 1 force = -0.00000485 0.00000472 -0.00000472
atom 17 type 1 force = 0.00000472 -0.00000485 -0.00000472
atom 18 type 1 force = -0.00000167 -0.00000167 0.00000167
atom 19 type 1 force = 0.00000066 -0.00000681 0.00000066
atom 20 type 1 force = 0.00000066 -0.00000066 0.00000681
atom 21 type 1 force = 0.00000681 -0.00000066 0.00000066
atom 22 type 1 force = -0.00000681 0.00000066 0.00000066
atom 23 type 1 force = -0.00000066 0.00000066 0.00000681
atom 24 type 1 force = -0.00000066 0.00000681 0.00000066
atom 25 type 1 force = 0.00000167 0.00000167 0.00000167
atom 26 type 1 force = -0.00000472 0.00000485 -0.00000472
atom 27 type 1 force = 0.00000485 -0.00000472 -0.00000472
atom 28 type 1 force = -0.00000472 -0.00000472 0.00000485
atom 29 type 1 force = -0.00000694 -0.00000056 -0.00000056
atom 30 type 1 force = -0.00000056 -0.00000694 -0.00000056
atom 31 type 1 force = 0.00000694 0.00000056 -0.00000056
atom 32 type 1 force = 0.00000056 0.00000694 -0.00000056
atom 33 type 1 force = 0.00000000 -0.00000000 -0.00000336
atom 34 type 1 force = -0.00000056 -0.00000056 -0.00000694
atom 35 type 1 force = 0.00000694 -0.00000056 0.00000056
atom 36 type 1 force = 0.00000056 -0.00000056 0.00000694
atom 37 type 1 force = 0.00000000 -0.00000336 0.00000000
atom 38 type 1 force = -0.00000056 0.00000694 0.00000056
atom 39 type 1 force = -0.00000056 0.00000056 0.00000694
atom 40 type 1 force = -0.00000336 0.00000000 0.00000000
atom 41 type 1 force = -0.00000694 0.00000056 0.00000056
atom 42 type 1 force = 0.00000056 -0.00000694 0.00000056
atom 43 type 1 force = 0.00000056 0.00000056 -0.00000694
atom 44 type 1 force = 0.00000000 0.00000000 0.00000000
atom 45 type 1 force = 0.00000336 0.00000000 0.00000000
atom 46 type 1 force = 0.00000000 0.00000336 -0.00000000
atom 47 type 1 force = 0.00000000 0.00000000 0.00000336
atom 48 type 1 force = 0.00000613 0.00000330 -0.00000613
atom 49 type 1 force = 0.00000613 -0.00000613 0.00000330
atom 50 type 1 force = -0.00000330 -0.00000613 -0.00000613
atom 51 type 1 force = 0.00000330 0.00000613 -0.00000613
atom 52 type 1 force = -0.00000613 0.00000613 0.00000330
atom 53 type 1 force = -0.00000613 -0.00000330 -0.00000613
atom 54 type 1 force = 0.00000330 -0.00000613 0.00000613
atom 55 type 1 force = -0.00000613 0.00000330 0.00000613
atom 56 type 1 force = -0.00000330 0.00000613 0.00000613
atom 57 type 1 force = 0.00000613 -0.00000330 0.00000613
atom 58 type 1 force = -0.00000613 -0.00000613 -0.00000330
atom 59 type 1 force = 0.00000613 0.00000613 -0.00000330
atom 60 type 2 force = -0.00000629 0.00000445 -0.00000629
atom 61 type 2 force = 0.00000445 -0.00000629 -0.00000629
atom 62 type 2 force = -0.00000629 -0.00000629 0.00000445
atom 63 type 2 force = 0.00000247 0.00000725 0.00000725
atom 64 type 2 force = -0.00000725 0.00000725 -0.00000247
atom 65 type 2 force = -0.00000725 -0.00000247 0.00000725
atom 66 type 2 force = 0.00000725 0.00000247 0.00000725
atom 67 type 2 force = 0.00000725 -0.00000725 -0.00000247
atom 68 type 2 force = -0.00000247 -0.00000725 0.00000725
atom 69 type 2 force = 0.00000629 0.00000629 0.00000445
atom 70 type 2 force = -0.00000445 0.00000629 -0.00000629
atom 71 type 2 force = 0.00000629 -0.00000445 -0.00000629
atom 72 type 2 force = 0.00000725 0.00000725 0.00000247
atom 73 type 2 force = -0.00000247 0.00000725 -0.00000725
atom 74 type 2 force = 0.00000725 -0.00000247 -0.00000725
atom 75 type 2 force = 0.00000629 0.00000445 0.00000629
atom 76 type 2 force = 0.00000629 -0.00000629 -0.00000445
atom 77 type 2 force = -0.00000445 -0.00000629 0.00000629
atom 78 type 2 force = 0.00000445 0.00000629 0.00000629
atom 79 type 2 force = -0.00000629 0.00000629 -0.00000445
atom 80 type 2 force = -0.00000629 -0.00000445 0.00000629
atom 81 type 2 force = -0.00000725 0.00000247 -0.00000725
atom 82 type 2 force = 0.00000247 -0.00000725 -0.00000725
atom 83 type 2 force = -0.00000725 -0.00000725 0.00000247
atom 84 type 2 force = 0.00000540 -0.00000540 0.00000556
atom 85 type 2 force = -0.00000540 0.00000540 0.00000556
atom 86 type 2 force = 0.00000540 0.00000556 -0.00000540
atom 87 type 2 force = -0.00000540 0.00000556 0.00000540
atom 88 type 2 force = 0.00000556 0.00000540 -0.00000540
atom 89 type 2 force = 0.00000556 -0.00000540 0.00000540
atom 90 type 2 force = -0.00000556 -0.00000540 -0.00000540
atom 91 type 2 force = -0.00000556 0.00000540 0.00000540
atom 92 type 2 force = -0.00000540 -0.00000556 -0.00000540
atom 93 type 2 force = 0.00000540 -0.00000556 0.00000540
atom 94 type 2 force = -0.00000540 -0.00000540 -0.00000556
atom 95 type 2 force = 0.00000540 0.00000540 -0.00000556
atom 96 type 2 force = 0.00000279 0.00000796 -0.00000279
atom 97 type 2 force = 0.00000508 -0.00000508 -0.00000508
atom 98 type 2 force = 0.00000508 -0.00000508 -0.00000508
atom 99 type 2 force = 0.00000279 -0.00000279 0.00000796
atom 100 type 2 force = 0.00000508 -0.00000508 -0.00000508
atom 101 type 2 force = -0.00000796 -0.00000279 -0.00000279
atom 102 type 2 force = 0.00000796 0.00000279 -0.00000279
atom 103 type 2 force = -0.00000508 0.00000508 -0.00000508
atom 104 type 2 force = -0.00000279 0.00000279 0.00000796
atom 105 type 2 force = -0.00000508 0.00000508 -0.00000508
atom 106 type 2 force = -0.00000508 0.00000508 -0.00000508
atom 107 type 2 force = -0.00000279 -0.00000796 -0.00000279
atom 108 type 2 force = -0.00000508 -0.00000508 0.00000508
atom 109 type 2 force = 0.00000796 -0.00000279 0.00000279
atom 110 type 2 force = -0.00000508 -0.00000508 0.00000508
atom 111 type 2 force = -0.00000279 0.00000796 0.00000279
atom 112 type 2 force = -0.00000796 0.00000279 0.00000279
atom 113 type 2 force = 0.00000508 0.00000508 0.00000508
atom 114 type 2 force = 0.00000279 -0.00000796 0.00000279
atom 115 type 2 force = 0.00000508 0.00000508 0.00000508
atom 116 type 2 force = -0.00000508 -0.00000508 0.00000508
atom 117 type 2 force = -0.00000279 -0.00000279 -0.00000796
atom 118 type 2 force = 0.00000279 0.00000279 -0.00000796
atom 119 type 2 force = 0.00000508 0.00000508 0.00000508
Total force = 0.000093 Total SCF correction = 0.000000
bfgs converged in 45 scf cycles and 44 bfgs steps
(criteria: energy < 1.0E-16, force < 1.0E-15)
End of BFGS Geometry Optimization
Final energy = -533.2505734946 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
Si -1.353006268 -4.078035337 -1.353006268
Si -4.078035337 -1.353006268 -1.353006268
Si -1.353006268 -1.353006268 -4.078035337
Si 1.394601414 -4.106172445 -4.106172445
Si 4.106172445 -4.106172445 -1.394601414
Si 1.371951108 -1.371951108 -1.371951108
Si 4.106172445 -1.394601414 -4.106172445
Si -4.106172445 1.394601414 -4.106172445
Si -1.371951108 1.371951108 -1.371951108
Si -4.106172445 4.106172445 -1.394601414
Si -1.394601414 4.106172445 -4.106172445
Si 1.353006268 1.353006268 -4.078035337
Si 4.078035337 1.353006268 -1.353006268
Si 1.353006268 4.078035337 -1.353006268
Si -4.106172445 -4.106172445 1.394601414
Si -1.394601414 -4.106172445 4.106172445
Si -4.106172445 -1.394601414 4.106172445
Si -1.371951108 -1.371951108 1.371951108
Si 1.353006268 -4.078035337 1.353006268
Si 1.353006268 -1.353006268 4.078035337
Si 4.078035337 -1.353006268 1.353006268
Si -4.078035337 1.353006268 1.353006268
Si -1.353006268 1.353006268 4.078035337
Si -1.353006268 4.078035337 1.353006268
Si 1.371951108 1.371951108 1.371951108
Si 4.106172445 1.394601414 4.106172445
Si 1.394601414 4.106172445 4.106172445
Si 4.106172445 4.106172445 1.394601414
Si 0.015032168 -2.741887353 -2.741887353
Si -2.741887353 0.015032168 -2.741887353
Si -0.015032168 2.741887353 -2.741887353
Si 2.741887353 -0.015032168 -2.741887353
Si 0.000000000 -0.000000000 -5.439560132
Si -2.741887353 -2.741887353 0.015032168
Si -0.015032168 -2.741887353 2.741887353
Si 2.741887353 -2.741887353 -0.015032168
Si 0.000000000 -5.439560132 0.000000000
Si -2.741887353 -0.015032168 2.741887353
Si -2.741887353 2.741887353 -0.015032168
Si -5.439560132 0.000000000 -0.000000000
Si 0.015032168 2.741887353 2.741887353
Si 2.741887353 0.015032168 2.741887353
Si 2.741887353 2.741887353 0.015032168
Si 0.000000000 0.000000000 0.000000000
Si 5.439560132 0.000000000 0.000000000
Si 0.000000000 5.439560132 0.000000000
Si 0.000000000 -0.000000000 5.439560132
Si 2.913474131 -5.461351014 -2.913474131
Si 2.913474131 -2.913474131 -5.461351014
Si 5.461351014 -2.913474131 -2.913474131
Si -5.461351014 2.913474131 -2.913474131
Si -2.913474131 2.913474131 -5.461351014
Si -2.913474131 5.461351014 -2.913474131
Si -5.461351014 -2.913474131 2.913474131
Si -2.913474131 -5.461351014 2.913474131
Si 5.461351014 2.913474131 2.913474131
Si 2.913474131 5.461351014 2.913474131
Si -2.913474131 -2.913474131 5.461351014
Si 2.913474131 2.913474131 5.461351014
H -2.229460827 -4.944348207 -2.229460827
H -4.944348207 -2.229460827 -2.229460827
H -2.229460827 -2.229460827 -4.944348207
H 0.513123357 -4.974191147 -4.974191147
H 4.974191147 -4.974191147 -0.513123357
H 4.974191147 -0.513123357 -4.974191147
H -4.974191147 0.513123357 -4.974191147
H -4.974191147 4.974191147 -0.513123357
H -0.513123357 4.974191147 -4.974191147
H 2.229460827 2.229460827 -4.944348207
H 4.944348207 2.229460827 -2.229460827
H 2.229460827 4.944348207 -2.229460827
H -4.974191147 -4.974191147 0.513123357
H -0.513123357 -4.974191147 4.974191147
H -4.974191147 -0.513123357 4.974191147
H 2.229460827 -4.944348207 2.229460827
H 2.229460827 -2.229460827 4.944348207
H 4.944348207 -2.229460827 2.229460827
H -4.944348207 2.229460827 2.229460827
H -2.229460827 2.229460827 4.944348207
H -2.229460827 4.944348207 2.229460827
H 4.974191147 0.513123357 4.974191147
H 0.513123357 4.974191147 4.974191147
H 4.974191147 4.974191147 0.513123357
H 0.852268509 -0.852268509 -6.335089647
H -0.852268509 0.852268509 -6.335089647
H 0.852268509 -6.335089647 -0.852268509
H -0.852268509 -6.335089647 0.852268509
H -6.335089647 0.852268509 -0.852268509
H -6.335089647 -0.852268509 0.852268509
H 6.335090647 -0.852268509 -0.852268509
H 6.335090647 0.852268509 0.852268509
H -0.852268509 6.335090647 -0.852268509
H 0.852268509 6.335090647 0.852268509
H -0.852268509 -0.852268509 6.335090647
H 0.852268509 0.852268509 6.335090647
H 2.285108452 -6.671456146 -2.285108452
H 3.921030744 -5.957399364 -3.921030744
H 3.921030744 -3.921030744 -5.957399364
H 2.285108452 -2.285108452 -6.671456146
H 5.957400364 -3.921030744 -3.921030744
H 6.671457146 -2.285108452 -2.285108452
H -6.671456146 2.285108452 -2.285108452
H -5.957399364 3.921030744 -3.921030744
H -2.285108452 2.285108452 -6.671456146
H -3.921030744 3.921030744 -5.957399364
H -3.921030744 5.957400364 -3.921030744
H -2.285108452 6.671457146 -2.285108452
H -5.957399364 -3.921030744 3.921030744
H -6.671456146 -2.285108452 2.285108452
H -3.921030744 -5.957399364 3.921030744
H -2.285108452 -6.671456146 2.285108452
H 6.671457146 2.285108452 2.285108452
H 5.957400364 3.921030744 3.921030744
H 2.285108452 6.671457146 2.285108452
H 3.921030744 5.957400364 3.921030744
H -3.921030744 -3.921030744 5.957400364
H -2.285108452 -2.285108452 6.671457146
H 2.285108452 2.285108452 6.671457146
H 3.921030744 3.921030744 5.957400364
End final coordinates
=========================================================================================
out_dyneq.out:
************************************************************************
freq ( 1) = -3.471336 [THz] = -115.791313 [cm-1]
freq ( 2) = -3.469726 [THz] = -115.737617 [cm-1]
freq ( 3) = -2.556276 [THz] = -85.268187 [cm-1]
freq ( 4) = -2.554618 [THz] = -85.212899 [cm-1]
freq ( 5) = -2.554529 [THz] = -85.209909 [cm-1]
freq ( 6) = -2.042467 [THz] = -68.129354 [cm-1]
freq ( 7) = -2.040393 [THz] = -68.060182 [cm-1]
freq ( 8) = -2.040381 [THz] = -68.059778 [cm-1]
freq ( 9) = 0.396144 [THz] = 13.213941 [cm-1]
freq ( 10) = 0.397490 [THz] = 13.258835 [cm-1]
freq ( 11) = 0.398029 [THz] = 13.276805 [cm-1]
=========================================================================================
out_dynmat.out:
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 -218.60 -6.5535 0.0000
2 -218.60 -6.5535 0.0000
3 -218.60 -6.5535 0.0000
4 -205.42 -6.1583 0.0138
5 -205.42 -6.1583 0.0138
6 -205.42 -6.1583 0.0138
7 -193.99 -5.8157 0.0000
8 -193.99 -5.8157 0.0000
9 -134.72 -4.0388 0.0499
10 -134.72 -4.0388 0.0499
11 -134.72 -4.0388 0.0499
12 -77.44 -2.3217 0.0000
13 -77.44 -2.3217 0.0000
14 -76.18 -2.2838 0.0000
15 -76.18 -2.2838 0.0000
16 -76.18 -2.2838 0.0000
17 -71.69 -2.1492 0.0201
18 -71.69 -2.1492 0.0201
19 -71.69 -2.1492 0.0201
20 -58.72 -1.7604 0.0000
21 -52.87 -1.5849 0.0000
22 -45.50 -1.3642 0.0000
23 -45.50 -1.3642 0.0000
24 -45.50 -1.3642 0.0000
25 -38.77 -1.1622 0.0000
26 -38.77 -1.1622 0.0000
27 2.10 0.0628 0.0103
28 2.10 0.0628 0.0103
29 2.10 0.0628 0.0103
30 31.92 0.9568 0.0000
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