[Pw_forum] negative phonon frequencies for 1-D polymer chain (forgot to attach files in previous mail)
Ankit
ankitjain.me.iitk at gmail.com
Sun Apr 13 18:27:37 CEST 2014
Please ignore my previous mail. I forgot to attach pw.in and ph.in files
in my previous mail.
Hello QE developers and users,
I am trying to calculate phonon dispersion using ph.x and matdyn.x
routines of QE and I am stuck woth negative frequencies for a while now.
I have a 1-D chain of polyethylene which has 6 atoms in the unit-cell.
The polymer chain is aligned in z-direction and I have added vacuum on
x- and y- direction. I did the structure relaxation and I am getting
total force after relaxation as 0.000020, which I guess is sufficiently
small.
After relaxation, when I am trying to calculate phonon dispersion using
ph.x and matdyn.x I am getting netting frequencies for some of the
phonon modes. I searched online and on QE mailing list and tried couple
of different things:
1. The negative frequencies are appearing for non-gamma point as well,
so I guess its not a ASR issue. Anyway, I am using ASR but even after
this I am getting negative frequencies.
2. I reduced my tr2_ph and conv_thr to 1.0d-14 and 1.0d-15 which I guess
are very small as suggested on QE FAQs.
3. I checked phonon mode shapes for modes with negative frequencies and
they do not look like rotational mode.
4. I tried changing number of k points from 6 to 12 in z direction but
this is also not the cause.
I am really stuck here and not sure about the cause of negative
frequencies. With vc-relax, my structure is getting relaxed which I
guess means my structure is stable. But then I am not sure why I am
getting negative frequencies.
I really appreciate any help or suggestions.
Thanks,
Ankit Jain
IIT Indore,
Indore,
India
-------------- next part --------------
Germanium
&inputph
tr2_ph=1.0d-14
ldisp=.true.
nq1=1
nq2=1
nq3=6
amass(1)=12.0107
amass(2)=1.00794
prefix='GEPH_dfpt'
outdir='/scratch'
fildyn='./dfpt_6x/ge.dyn'
/
-------------- next part --------------
Program PHONON v.5.0.2 (svn rev. 9392) starts on 11Apr2014 at 23:12:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
Ultrasoft (Vanderbilt) Pseudopotentials
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 811 811 230 16400 16400 2477
Max 813 813 232 16401 16401 2478
Sum 26003 26003 7389 524829 524829 79285
Dynamical matrices for ( 1, 1, 6) uniform grid of q-points
( 4q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 0.169528822
3 0.000000000 0.000000000 0.339057644
4 0.000000000 0.000000000 -0.508586465
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
kinetic-energy cut-off = 100.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.83770 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 alat)
a(1) = ( 7.2350 0.0000 0.0000 )
a(2) = ( 0.0000 4.8243 0.0000 )
a(3) = ( 0.0000 0.0000 0.9831 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.1382 0.0000 0.0000 )
b(2) = ( 0.0000 0.2073 0.0000 )
b(3) = ( 0.0000 0.0000 1.0172 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 CA 12.0107 tau( 1) = ( 0.67105 0.66009 0.00000 )
2 HA 1.0079 tau( 2) = ( 1.09418 0.57268 0.00000 )
3 HA 1.0079 tau( 3) = ( 0.64332 1.09125 0.00000 )
4 CA 12.0107 tau( 4) = ( 0.42866 0.44935 0.49156 )
5 HA 1.0079 tau( 5) = ( 0.00554 0.53674 0.49156 )
6 HA 1.0079 tau( 6) = ( 0.45641 0.01818 0.49156 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
3 Sym.Ops. (with q -> -q+G )
G cutoff = 237.1254 ( 16401 G-vectors) FFT grid: (225,150, 32)
number of k points= 4 gaussian smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
Atomic displacements:
There are 18 irreducible representations
Representation 1 1 modes -A' To be done
Representation 2 1 modes -A' To be done
Representation 3 1 modes -A' To be done
Representation 4 1 modes -A' To be done
Representation 5 1 modes -A' To be done
Representation 6 1 modes -A' To be done
Representation 7 1 modes -A' To be done
Representation 8 1 modes -A' To be done
Representation 9 1 modes -A' To be done
Representation 10 1 modes -A' To be done
Representation 11 1 modes -A' To be done
Representation 12 1 modes -A' To be done
Representation 13 1 modes -A'' To be done
Representation 14 1 modes -A'' To be done
Representation 15 1 modes -A'' To be done
Representation 16 1 modes -A'' To be done
Representation 17 1 modes -A'' To be done
Representation 18 1 modes -A'' To be done
Alpha used in Ewald sum = 2.8000
PHONON : 1.36s CPU 1.46s WALL
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.6117E+17 0.2980E-07
iter # 1 total cpu time : 3.9 secs av.it.: 6.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-06
Pert. # 1: Fermi energy shift (Ry) = -0.2104E+15 0.1490E-07
iter # 2 total cpu time : 6.9 secs av.it.: 12.2
thresh= 0.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.505E-07
Pert. # 1: Fermi energy shift (Ry) = 0.7079E+14 -0.5960E-07
iter # 3 total cpu time : 9.8 secs av.it.: 11.2
thresh= 0.225E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.620E-10
Pert. # 1: Fermi energy shift (Ry) = 0.8184E+13 0.4657E-09
iter # 4 total cpu time : 12.9 secs av.it.: 12.5
thresh= 0.787E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.395E-11
Pert. # 1: Fermi energy shift (Ry) = -0.3696E+13 -0.2980E-07
iter # 5 total cpu time : 16.0 secs av.it.: 12.8
thresh= 0.199E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.539E-13
Pert. # 1: Fermi energy shift (Ry) = -0.2698E+12 -0.2980E-07
iter # 6 total cpu time : 19.0 secs av.it.: 12.2
thresh= 0.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.3996E+18 0.3815E-05
iter # 1 total cpu time : 21.5 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-06
Pert. # 1: Fermi energy shift (Ry) = -0.1188E+15 -0.1907E-05
iter # 2 total cpu time : 24.6 secs av.it.: 13.0
thresh= 0.325E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.496E-07
Pert. # 1: Fermi energy shift (Ry) = 0.1657E+15 0.9537E-06
iter # 3 total cpu time : 27.6 secs av.it.: 12.0
thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E-10
Pert. # 1: Fermi energy shift (Ry) = -0.1076E+14 0.9537E-06
iter # 4 total cpu time : 30.9 secs av.it.: 13.0
thresh= 0.668E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-10
Pert. # 1: Fermi energy shift (Ry) = 0.2993E+13 0.9537E-06
iter # 5 total cpu time : 34.0 secs av.it.: 12.8
thresh= 0.337E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.261E-12
Pert. # 1: Fermi energy shift (Ry) = 0.5094E+12 0.9537E-06
iter # 6 total cpu time : 37.1 secs av.it.: 12.2
thresh= 0.511E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-13
Pert. # 1: Fermi energy shift (Ry) = -0.2148E+12 0.9537E-06
iter # 7 total cpu time : 40.2 secs av.it.: 13.0
thresh= 0.105E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.2582E+18 0.4768E-06
iter # 1 total cpu time : 42.5 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.448E-08
Pert. # 1: Fermi energy shift (Ry) = -0.6597E+13 -0.4768E-06
iter # 2 total cpu time : 45.7 secs av.it.: 13.0
thresh= 0.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-08
Pert. # 1: Fermi energy shift (Ry) = 0.5291E+14 0.8941E-07
iter # 3 total cpu time : 48.7 secs av.it.: 12.2
thresh= 0.381E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.404E-10
Pert. # 1: Fermi energy shift (Ry) = 0.4054E+13 -0.2794E-08
iter # 4 total cpu time : 51.7 secs av.it.: 12.0
thresh= 0.635E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-11
Pert. # 1: Fermi energy shift (Ry) = 0.3950E+12 -0.9313E-09
iter # 5 total cpu time : 54.7 secs av.it.: 12.0
thresh= 0.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E-13
Pert. # 1: Fermi energy shift (Ry) = -0.3128E+12 -0.6985E-09
iter # 6 total cpu time : 57.7 secs av.it.: 12.0
thresh= 0.211E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.2589E+18 0.0000E+00
iter # 1 total cpu time : 60.0 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.413E-08
Pert. # 1: Fermi energy shift (Ry) = 0.9637E+14 0.0000E+00
iter # 2 total cpu time : 63.2 secs av.it.: 13.0
thresh= 0.642E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-08
Pert. # 1: Fermi energy shift (Ry) = -0.3540E+14 0.0000E+00
iter # 3 total cpu time : 66.2 secs av.it.: 12.5
thresh= 0.433E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.804E-11
Pert. # 1: Fermi energy shift (Ry) = 0.4428E+13 0.0000E+00
iter # 4 total cpu time : 69.3 secs av.it.: 13.0
thresh= 0.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-12
Pert. # 1: Fermi energy shift (Ry) = -0.7186E+12 0.0000E+00
iter # 5 total cpu time : 72.4 secs av.it.: 12.2
thresh= 0.863E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.303E-13
Pert. # 1: Fermi energy shift (Ry) = 0.5757E+11 0.0000E+00
iter # 6 total cpu time : 75.6 secs av.it.: 12.2
thresh= 0.174E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.200E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.2646E+18 -0.4768E-06
iter # 1 total cpu time : 77.9 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-08
Pert. # 1: Fermi energy shift (Ry) = -0.7684E+14 0.4768E-06
iter # 2 total cpu time : 81.0 secs av.it.: 13.0
thresh= 0.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.179E-08
Pert. # 1: Fermi energy shift (Ry) = 0.1688E+14 -0.1490E-07
iter # 3 total cpu time : 84.1 secs av.it.: 12.5
thresh= 0.423E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.656E-11
Pert. # 1: Fermi energy shift (Ry) = -0.4452E+13 0.5960E-07
iter # 4 total cpu time : 87.2 secs av.it.: 13.0
thresh= 0.256E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.753E-12
Pert. # 1: Fermi energy shift (Ry) = 0.5706E+12 0.2980E-07
iter # 5 total cpu time : 90.3 secs av.it.: 12.8
thresh= 0.868E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-13
Pert. # 1: Fermi energy shift (Ry) = 0.7297E+11 0.2980E-07
iter # 6 total cpu time : 93.4 secs av.it.: 12.5
thresh= 0.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.677E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.2438E+18 0.4768E-06
iter # 1 total cpu time : 95.7 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-08
Pert. # 1: Fermi energy shift (Ry) = 0.9915E+14 -0.4768E-06
iter # 2 total cpu time : 98.8 secs av.it.: 13.0
thresh= 0.692E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.168E-08
Pert. # 1: Fermi energy shift (Ry) = -0.6528E+14 0.5960E-07
iter # 3 total cpu time : 101.9 secs av.it.: 12.5
thresh= 0.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-10
Pert. # 1: Fermi energy shift (Ry) = 0.3594E+13 0.1490E-07
iter # 4 total cpu time : 104.9 secs av.it.: 12.0
thresh= 0.613E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-11
Pert. # 1: Fermi energy shift (Ry) = -0.3536E+12 0.1490E-07
iter # 5 total cpu time : 108.0 secs av.it.: 12.2
thresh= 0.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-13
Pert. # 1: Fermi energy shift (Ry) = 0.3175E+12 0.1490E-07
iter # 6 total cpu time : 111.1 secs av.it.: 12.0
thresh= 0.254E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.686E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.2549E+18 0.9537E-06
iter # 1 total cpu time : 113.3 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.294E-08
Pert. # 1: Fermi energy shift (Ry) = -0.5118E+14 -0.7153E-06
iter # 2 total cpu time : 116.5 secs av.it.: 13.0
thresh= 0.543E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-08
Pert. # 1: Fermi energy shift (Ry) = 0.6449E+13 0.3576E-06
iter # 3 total cpu time : 119.7 secs av.it.: 12.5
thresh= 0.317E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.685E-11
Pert. # 1: Fermi energy shift (Ry) = -0.4997E+13 0.2384E-06
iter # 4 total cpu time : 122.8 secs av.it.: 13.0
thresh= 0.262E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.836E-12
Pert. # 1: Fermi energy shift (Ry) = 0.5983E+12 0.2384E-06
iter # 5 total cpu time : 125.9 secs av.it.: 12.8
thresh= 0.914E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-13
Pert. # 1: Fermi energy shift (Ry) = 0.1211E+12 0.2384E-06
iter # 6 total cpu time : 129.1 secs av.it.: 13.0
thresh= 0.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.3203E+18 0.2384E-06
iter # 1 total cpu time : 131.3 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-08
Pert. # 1: Fermi energy shift (Ry) = -0.5431E+14 0.2980E-07
iter # 2 total cpu time : 134.4 secs av.it.: 13.0
thresh= 0.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-08
Pert. # 1: Fermi energy shift (Ry) = 0.1956E+14 0.1192E-06
iter # 3 total cpu time : 137.5 secs av.it.: 12.2
thresh= 0.368E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-10
Pert. # 1: Fermi energy shift (Ry) = -0.2094E+13 0.1192E-06
iter # 4 total cpu time : 140.5 secs av.it.: 12.0
thresh= 0.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-11
Pert. # 1: Fermi energy shift (Ry) = -0.6375E+11 0.1192E-06
iter # 5 total cpu time : 143.5 secs av.it.: 12.2
thresh= 0.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-13
Pert. # 1: Fermi energy shift (Ry) = -0.3058E+12 0.1192E-06
iter # 6 total cpu time : 146.7 secs av.it.: 12.5
thresh= 0.175E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.669E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.3892E+18 -0.3815E-05
iter # 1 total cpu time : 149.2 secs av.it.: 6.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.849E-07
Pert. # 1: Fermi energy shift (Ry) = 0.7013E+14 0.1907E-05
iter # 2 total cpu time : 152.3 secs av.it.: 12.5
thresh= 0.291E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.368E-07
Pert. # 1: Fermi energy shift (Ry) = -0.1492E+15 -0.9537E-06
iter # 3 total cpu time : 155.3 secs av.it.: 12.2
thresh= 0.192E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E-10
Pert. # 1: Fermi energy shift (Ry) = 0.6304E+13 -0.9537E-06
iter # 4 total cpu time : 158.4 secs av.it.: 13.0
thresh= 0.733E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.807E-11
Pert. # 1: Fermi energy shift (Ry) = -0.1058E+13 -0.9537E-06
iter # 5 total cpu time : 161.5 secs av.it.: 12.8
thresh= 0.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-12
Pert. # 1: Fermi energy shift (Ry) = -0.8876E+12 -0.9537E-06
iter # 6 total cpu time : 164.7 secs av.it.: 12.5
thresh= 0.317E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-13
Pert. # 1: Fermi energy shift (Ry) = 0.8571E+11 -0.9537E-06
iter # 7 total cpu time : 167.8 secs av.it.: 13.0
thresh= 0.114E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.281E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 10 mode # 10
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.4503E+17 -0.2384E-06
iter # 1 total cpu time : 170.1 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.263E-08
Pert. # 1: Fermi energy shift (Ry) = 0.8655E+12 0.2384E-06
iter # 2 total cpu time : 173.1 secs av.it.: 12.8
thresh= 0.513E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.773E-09
Pert. # 1: Fermi energy shift (Ry) = 0.1026E+14 -0.5960E-07
iter # 3 total cpu time : 176.2 secs av.it.: 12.0
thresh= 0.278E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-11
Pert. # 1: Fermi energy shift (Ry) = 0.3987E+13 -0.2980E-07
iter # 4 total cpu time : 179.4 secs av.it.: 13.2
thresh= 0.229E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.425E-12
Pert. # 1: Fermi energy shift (Ry) = -0.9135E+12 -0.2980E-07
iter # 5 total cpu time : 182.6 secs av.it.: 13.0
thresh= 0.652E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-13
Pert. # 1: Fermi energy shift (Ry) = 0.3081E+12 -0.2980E-07
iter # 6 total cpu time : 185.7 secs av.it.: 13.0
thresh= 0.187E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.283E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 11 mode # 11
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.3081E+18 0.2384E-06
iter # 1 total cpu time : 188.0 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.371E-08
Pert. # 1: Fermi energy shift (Ry) = 0.1376E+14 -0.2384E-06
iter # 2 total cpu time : 191.1 secs av.it.: 13.0
thresh= 0.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-08
Pert. # 1: Fermi energy shift (Ry) = -0.3977E+14 0.5960E-07
iter # 3 total cpu time : 194.2 secs av.it.: 12.2
thresh= 0.378E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-10
Pert. # 1: Fermi energy shift (Ry) = -0.8840E+12 0.5960E-07
iter # 4 total cpu time : 197.2 secs av.it.: 12.0
thresh= 0.435E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-11
Pert. # 1: Fermi energy shift (Ry) = -0.1266E+12 0.5960E-07
iter # 5 total cpu time : 200.2 secs av.it.: 12.0
thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.414E-13
Pert. # 1: Fermi energy shift (Ry) = 0.1561E+12 0.5960E-07
iter # 6 total cpu time : 203.2 secs av.it.: 11.8
thresh= 0.204E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.649E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 12 mode # 12
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.1195E+18 -0.1907E-05
iter # 1 total cpu time : 205.7 secs av.it.: 6.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.809E-07
Pert. # 1: Fermi energy shift (Ry) = 0.1239E+15 0.9537E-06
iter # 2 total cpu time : 208.9 secs av.it.: 12.5
thresh= 0.284E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-07
Pert. # 1: Fermi energy shift (Ry) = -0.2744E+14 -0.4768E-06
iter # 3 total cpu time : 211.9 secs av.it.: 11.8
thresh= 0.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-10
Pert. # 1: Fermi energy shift (Ry) = 0.9662E+13 -0.4768E-06
iter # 4 total cpu time : 215.0 secs av.it.: 13.0
thresh= 0.600E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.309E-11
Pert. # 1: Fermi energy shift (Ry) = -0.2808E+13 -0.4768E-06
iter # 5 total cpu time : 218.2 secs av.it.: 13.0
thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.279E-12
Pert. # 1: Fermi energy shift (Ry) = 0.3450E+12 -0.4768E-06
iter # 6 total cpu time : 221.3 secs av.it.: 12.5
thresh= 0.528E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.565E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 13 mode # 13
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 223.7 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.184E-08
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 226.8 secs av.it.: 12.5
thresh= 0.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.584E-11
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 229.8 secs av.it.: 12.2
thresh= 0.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E-12
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 232.8 secs av.it.: 12.0
thresh= 0.387E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 14 mode # 14
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 235.0 secs av.it.: 3.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.576E-10
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 238.1 secs av.it.: 13.0
thresh= 0.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-11
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 241.3 secs av.it.: 13.5
thresh= 0.103E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-13
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 244.5 secs av.it.: 13.8
thresh= 0.177E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 15 mode # 15
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 246.7 secs av.it.: 3.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.576E-10
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 249.9 secs av.it.: 13.0
thresh= 0.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-11
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 253.1 secs av.it.: 13.5
thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.309E-13
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 256.4 secs av.it.: 13.8
thresh= 0.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.339E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 16 mode # 16
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 258.6 secs av.it.: 3.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.576E-10
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 261.8 secs av.it.: 13.0
thresh= 0.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-11
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 265.0 secs av.it.: 13.5
thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.309E-13
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 268.1 secs av.it.: 13.8
thresh= 0.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.339E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 17 mode # 17
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 270.6 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.184E-08
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 273.6 secs av.it.: 12.5
thresh= 0.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.584E-11
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 276.7 secs av.it.: 12.2
thresh= 0.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-12
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 279.6 secs av.it.: 12.0
thresh= 0.387E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 18 mode # 18
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 281.9 secs av.it.: 3.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.576E-10
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 285.0 secs av.it.: 13.0
thresh= 0.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-11
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 288.2 secs av.it.: 13.5
thresh= 0.103E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-13
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 291.4 secs av.it.: 13.8
thresh= 0.177E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -1.427519 [THz] = -47.616915 [cm-1]
omega( 2) = 0.876093 [THz] = 29.223333 [cm-1]
omega( 3) = 1.494034 [THz] = 49.835623 [cm-1]
omega( 4) = 1.664458 [THz] = 55.520331 [cm-1]
omega( 5) = 21.374520 [THz] = 712.977251 [cm-1]
omega( 6) = 30.731730 [THz] = 1025.100180 [cm-1]
omega( 7) = 32.567167 [THz] = 1086.323747 [cm-1]
omega( 8) = 34.140826 [THz] = 1138.815372 [cm-1]
omega( 9) = 34.509637 [THz] = 1151.117590 [cm-1]
omega(10) = 34.587894 [THz] = 1153.727940 [cm-1]
omega(11) = 37.687038 [THz] = 1257.104276 [cm-1]
omega(12) = 40.736592 [THz] = 1358.826439 [cm-1]
omega(13) = 42.153907 [THz] = 1406.102981 [cm-1]
omega(14) = 43.078462 [THz] = 1436.942825 [cm-1]
omega(15) = 87.135200 [THz] = 2906.517410 [cm-1]
omega(16) = 87.741399 [THz] = 2926.738037 [cm-1]
omega(17) = 87.830511 [THz] = 2929.710495 [cm-1]
omega(18) = 89.261055 [THz] = 2977.428298 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
omega( 1 - 1) = -47.6 [cm-1] --> A' I+R
omega( 2 - 2) = 29.2 [cm-1] --> A' I+R
omega( 3 - 3) = 49.8 [cm-1] --> A' I+R
omega( 4 - 4) = 55.5 [cm-1] --> A'' I+R
omega( 5 - 5) = 713.0 [cm-1] --> A' I+R
omega( 6 - 6) = 1025.1 [cm-1] --> A'' I+R
omega( 7 - 7) = 1086.3 [cm-1] --> A'' I+R
omega( 8 - 8) = 1138.8 [cm-1] --> A'' I+R
omega( 9 - 9) = 1151.1 [cm-1] --> A' I+R
omega( 10 - 10) = 1153.7 [cm-1] --> A' I+R
omega( 11 - 11) = 1257.1 [cm-1] --> A'' I+R
omega( 12 - 12) = 1358.8 [cm-1] --> A'' I+R
omega( 13 - 13) = 1406.1 [cm-1] --> A' I+R
omega( 14 - 14) = 1436.9 [cm-1] --> A' I+R
omega( 15 - 15) = 2906.5 [cm-1] --> A' I+R
omega( 16 - 16) = 2926.7 [cm-1] --> A' I+R
omega( 17 - 17) = 2929.7 [cm-1] --> A' I+R
omega( 18 - 18) = 2977.4 [cm-1] --> A' I+R
Calculation of q = 0.0000000 0.0000000 0.1695288
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 811 811 230 16400 16400 2477
Max 813 813 232 16401 16401 2478
Sum 26003 26003 7389 524829 524829 79285
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.837700 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 7.235000 0.000000 0.000000 )
a(2) = ( 0.000000 4.824250 0.000000 )
a(3) = ( 0.000000 0.000000 0.983117 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.138217 0.000000 0.000000 )
b(2) = ( 0.000000 0.207286 0.000000 )
b(3) = ( 0.000000 0.000000 1.017173 )
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
CA 4.00 12.01070 C ( 1.00)
HA 1.00 1.00794 H ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 CA tau( 1) = ( 0.6710535 0.6600877 0.0000000 )
2 HA tau( 2) = ( 1.0941780 0.5726819 0.0000000 )
3 HA tau( 3) = ( 0.6433203 1.0912502 0.0000000 )
4 CA tau( 4) = ( 0.4286607 0.4493490 0.4915585 )
5 HA tau( 5) = ( 0.0055359 0.5367364 0.4915585 )
6 HA tau( 6) = ( 0.4564142 0.0181846 0.4915585 )
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333
k( 2) = ( 0.0000000 0.0000000 0.1695288), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.1695288), wk = 0.6666667
k( 4) = ( 0.0000000 0.0000000 0.3390576), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 0.3390576), wk = 0.6666667
k( 6) = ( 0.0000000 0.0000000 0.5085865), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5085865), wk = 0.3333333
k( 8) = ( 0.0000000 0.0000000 -0.3390576), wk = 0.0000000
Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 2046, 10)
NL pseudopotentials 0.06 Mb ( 2046, 2)
Each V/rho on FFT grid 0.51 Mb ( 33750)
Each G-vector array 0.13 Mb ( 16401)
G-vector shells 0.06 Mb ( 8361)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.25 Mb ( 2046, 40)
Each subspace H/S matrix 0.00 Mb ( 10, 10)
Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 10)
The potential is recalculated from file :
/scratch/_ph0/GEPH_dfpt.save/charge-density.dat
Starting wfc are 12 atomic wfcs
total cpu time spent up to now is 0.6 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 8.33E-11, avg # of iterations = 37.5
total cpu time spent up to now is 13.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.9522 -13.7940 -11.8224 -7.3912 -7.0603 -6.4965 -0.3044 0.0206
0.1632 0.5730
k = 0.0000 0.0000 0.1695 band energies (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2246
k = 0.0000 0.0000 0.1695 band energies (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2246
k = 0.0000 0.0000 0.3391 band energies (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000 0.3391 band energies (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000 0.5086 band energies (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
k = 0.0000 0.0000-0.5086 band energies (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
k = 0.0000 0.0000-0.3391 band energies (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
the Fermi energy is -4.6363 ev
Writing output data file GEPH_dfpt.save
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
kinetic-energy cut-off = 100.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.83770 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 alat)
a(1) = ( 7.2350 0.0000 0.0000 )
a(2) = ( 0.0000 4.8243 0.0000 )
a(3) = ( 0.0000 0.0000 0.9831 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.1382 0.0000 0.0000 )
b(2) = ( 0.0000 0.2073 0.0000 )
b(3) = ( 0.0000 0.0000 1.0172 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 CA 12.0107 tau( 1) = ( 0.67105 0.66009 0.00000 )
2 HA 1.0079 tau( 2) = ( 1.09418 0.57268 0.00000 )
3 HA 1.0079 tau( 3) = ( 0.64332 1.09125 0.00000 )
4 CA 12.0107 tau( 4) = ( 0.42866 0.44935 0.49156 )
5 HA 1.0079 tau( 5) = ( 0.00554 0.53674 0.49156 )
6 HA 1.0079 tau( 6) = ( 0.45641 0.01818 0.49156 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.1695288 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 237.1254 ( 16401 G-vectors) FFT grid: (225,150, 32)
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
Atomic displacements:
There are 18 irreducible representations
Representation 1 1 modes -A To be done
Representation 2 1 modes -A To be done
Representation 3 1 modes -A To be done
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Representation 7 1 modes -A To be done
Representation 8 1 modes -A To be done
Representation 9 1 modes -A To be done
Representation 10 1 modes -A To be done
Representation 11 1 modes -A To be done
Representation 12 1 modes -A To be done
Representation 13 1 modes -A To be done
Representation 14 1 modes -A To be done
Representation 15 1 modes -A To be done
Representation 16 1 modes -A To be done
Representation 17 1 modes -A To be done
Representation 18 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
PHONON : 4m34.91s CPU 5m 5.35s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 307.1 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-08
iter # 2 total cpu time : 309.9 secs av.it.: 12.5
thresh= 0.398E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.957E-10
iter # 3 total cpu time : 312.8 secs av.it.: 12.5
thresh= 0.978E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.528E-11
iter # 4 total cpu time : 315.7 secs av.it.: 13.0
thresh= 0.230E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.482E-12
iter # 5 total cpu time : 318.5 secs av.it.: 12.2
thresh= 0.694E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-13
iter # 6 total cpu time : 321.4 secs av.it.: 13.0
thresh= 0.139E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.602E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 323.5 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.338E-07
iter # 2 total cpu time : 326.4 secs av.it.: 13.0
thresh= 0.184E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.784E-08
iter # 3 total cpu time : 329.3 secs av.it.: 12.5
thresh= 0.885E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-09
iter # 4 total cpu time : 332.1 secs av.it.: 12.2
thresh= 0.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-11
iter # 5 total cpu time : 335.0 secs av.it.: 12.8
thresh= 0.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.516E-13
iter # 6 total cpu time : 337.9 secs av.it.: 13.2
thresh= 0.227E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.976E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 339.8 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-08
iter # 2 total cpu time : 342.7 secs av.it.: 12.8
thresh= 0.367E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.687E-10
iter # 3 total cpu time : 345.7 secs av.it.: 13.2
thresh= 0.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-11
iter # 4 total cpu time : 348.7 secs av.it.: 13.2
thresh= 0.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.253E-12
iter # 5 total cpu time : 351.6 secs av.it.: 12.8
thresh= 0.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-13
iter # 6 total cpu time : 354.5 secs av.it.: 13.5
thresh= 0.102E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.786E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 356.4 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-08
iter # 2 total cpu time : 359.3 secs av.it.: 13.0
thresh= 0.367E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-09
iter # 3 total cpu time : 362.2 secs av.it.: 13.2
thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.586E-11
iter # 4 total cpu time : 365.2 secs av.it.: 13.0
thresh= 0.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.489E-12
iter # 5 total cpu time : 368.0 secs av.it.: 12.5
thresh= 0.699E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-13
iter # 6 total cpu time : 370.9 secs av.it.: 13.2
thresh= 0.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.845E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 372.9 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-08
iter # 2 total cpu time : 375.9 secs av.it.: 13.2
thresh= 0.431E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.803E-09
iter # 3 total cpu time : 378.7 secs av.it.: 12.8
thresh= 0.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.485E-11
iter # 4 total cpu time : 381.6 secs av.it.: 12.5
thresh= 0.220E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.437E-12
iter # 5 total cpu time : 384.7 secs av.it.: 13.0
thresh= 0.661E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-13
iter # 6 total cpu time : 387.6 secs av.it.: 13.2
thresh= 0.125E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 389.9 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.346E-07
iter # 2 total cpu time : 392.8 secs av.it.: 13.0
thresh= 0.186E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-07
iter # 3 total cpu time : 395.6 secs av.it.: 12.5
thresh= 0.102E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-09
iter # 4 total cpu time : 398.4 secs av.it.: 12.5
thresh= 0.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-11
iter # 5 total cpu time : 401.3 secs av.it.: 12.2
thresh= 0.190E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-12
iter # 6 total cpu time : 404.2 secs av.it.: 13.0
thresh= 0.328E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.924E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 406.1 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-08
iter # 2 total cpu time : 409.1 secs av.it.: 13.5
thresh= 0.400E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.817E-09
iter # 3 total cpu time : 412.0 secs av.it.: 12.5
thresh= 0.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-11
iter # 4 total cpu time : 414.8 secs av.it.: 12.8
thresh= 0.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-12
iter # 5 total cpu time : 417.8 secs av.it.: 13.2
thresh= 0.578E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-13
iter # 6 total cpu time : 420.7 secs av.it.: 13.0
thresh= 0.149E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 422.6 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-08
iter # 2 total cpu time : 425.5 secs av.it.: 13.0
thresh= 0.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-09
iter # 3 total cpu time : 428.3 secs av.it.: 12.5
thresh= 0.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.261E-11
iter # 4 total cpu time : 431.3 secs av.it.: 13.2
thresh= 0.162E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.271E-12
iter # 5 total cpu time : 434.4 secs av.it.: 13.2
thresh= 0.521E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.749E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 436.5 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-07
iter # 2 total cpu time : 439.5 secs av.it.: 13.2
thresh= 0.184E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.994E-08
iter # 3 total cpu time : 442.4 secs av.it.: 12.5
thresh= 0.997E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-09
iter # 4 total cpu time : 445.3 secs av.it.: 12.8
thresh= 0.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-11
iter # 5 total cpu time : 448.2 secs av.it.: 12.8
thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.834E-13
iter # 6 total cpu time : 451.1 secs av.it.: 13.0
thresh= 0.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.916E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 10 mode # 10
Self-consistent Calculation
iter # 1 total cpu time : 453.3 secs av.it.: 6.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-07
iter # 2 total cpu time : 456.1 secs av.it.: 12.2
thresh= 0.182E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.742E-08
iter # 3 total cpu time : 458.9 secs av.it.: 12.2
thresh= 0.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.845E-11
iter # 4 total cpu time : 461.9 secs av.it.: 13.0
thresh= 0.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.284E-11
iter # 5 total cpu time : 464.7 secs av.it.: 12.5
thresh= 0.169E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.213E-13
iter # 6 total cpu time : 467.6 secs av.it.: 13.0
thresh= 0.146E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.842E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 11 mode # 11
Self-consistent Calculation
iter # 1 total cpu time : 469.5 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-08
iter # 2 total cpu time : 472.5 secs av.it.: 13.2
thresh= 0.363E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.472E-09
iter # 3 total cpu time : 475.4 secs av.it.: 12.5
thresh= 0.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-10
iter # 4 total cpu time : 478.2 secs av.it.: 12.2
thresh= 0.341E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.298E-12
iter # 5 total cpu time : 481.2 secs av.it.: 12.8
thresh= 0.546E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-13
iter # 6 total cpu time : 484.2 secs av.it.: 13.0
thresh= 0.127E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 12 mode # 12
Self-consistent Calculation
iter # 1 total cpu time : 486.1 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-08
iter # 2 total cpu time : 489.1 secs av.it.: 13.5
thresh= 0.384E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-09
iter # 3 total cpu time : 492.0 secs av.it.: 12.8
thresh= 0.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.750E-11
iter # 4 total cpu time : 494.9 secs av.it.: 12.8
thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.506E-12
iter # 5 total cpu time : 497.8 secs av.it.: 12.8
thresh= 0.711E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-13
iter # 6 total cpu time : 500.8 secs av.it.: 13.2
thresh= 0.112E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.205E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 13 mode # 13
Self-consistent Calculation
iter # 1 total cpu time : 502.8 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-08
iter # 2 total cpu time : 505.8 secs av.it.: 13.5
thresh= 0.473E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-08
iter # 3 total cpu time : 508.6 secs av.it.: 12.5
thresh= 0.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.244E-11
iter # 4 total cpu time : 511.6 secs av.it.: 13.2
thresh= 0.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-12
iter # 5 total cpu time : 514.5 secs av.it.: 13.2
thresh= 0.465E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-13
iter # 6 total cpu time : 517.4 secs av.it.: 12.8
thresh= 0.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.345E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 14 mode # 14
Self-consistent Calculation
iter # 1 total cpu time : 519.4 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-08
iter # 2 total cpu time : 522.4 secs av.it.: 13.5
thresh= 0.469E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.120E-08
iter # 3 total cpu time : 525.3 secs av.it.: 12.5
thresh= 0.346E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.170E-11
iter # 4 total cpu time : 528.3 secs av.it.: 13.2
thresh= 0.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-12
iter # 5 total cpu time : 531.2 secs av.it.: 12.8
thresh= 0.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-13
iter # 6 total cpu time : 534.1 secs av.it.: 13.0
thresh= 0.146E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 15 mode # 15
Self-consistent Calculation
iter # 1 total cpu time : 536.3 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-07
iter # 2 total cpu time : 539.2 secs av.it.: 13.2
thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.722E-08
iter # 3 total cpu time : 542.1 secs av.it.: 12.2
thresh= 0.850E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-10
iter # 4 total cpu time : 545.0 secs av.it.: 13.2
thresh= 0.334E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-11
iter # 5 total cpu time : 548.0 secs av.it.: 13.2
thresh= 0.149E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.576E-13
iter # 6 total cpu time : 550.9 secs av.it.: 13.0
thresh= 0.240E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.343E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 16 mode # 16
Self-consistent Calculation
iter # 1 total cpu time : 552.8 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.125E-08
iter # 2 total cpu time : 555.7 secs av.it.: 12.8
thresh= 0.354E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-09
iter # 3 total cpu time : 558.5 secs av.it.: 12.5
thresh= 0.106E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-11
iter # 4 total cpu time : 561.4 secs av.it.: 12.8
thresh= 0.183E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.776E-13
iter # 5 total cpu time : 564.5 secs av.it.: 13.8
thresh= 0.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-13
iter # 6 total cpu time : 567.3 secs av.it.: 12.8
thresh= 0.178E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.335E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 17 mode # 17
Self-consistent Calculation
iter # 1 total cpu time : 569.6 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-07
iter # 2 total cpu time : 572.5 secs av.it.: 12.8
thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.727E-08
iter # 3 total cpu time : 575.3 secs av.it.: 12.2
thresh= 0.852E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.244E-09
iter # 4 total cpu time : 578.1 secs av.it.: 12.0
thresh= 0.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-11
iter # 5 total cpu time : 580.9 secs av.it.: 12.5
thresh= 0.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.378E-13
iter # 6 total cpu time : 583.9 secs av.it.: 13.0
thresh= 0.195E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.776E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 18 mode # 18
Self-consistent Calculation
iter # 1 total cpu time : 585.8 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-08
iter # 2 total cpu time : 588.6 secs av.it.: 12.2
thresh= 0.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-09
iter # 3 total cpu time : 591.4 secs av.it.: 12.5
thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-11
iter # 4 total cpu time : 594.3 secs av.it.: 12.8
thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-12
iter # 5 total cpu time : 597.1 secs av.it.: 12.2
thresh= 0.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-13
iter # 6 total cpu time : 600.0 secs av.it.: 12.8
thresh= 0.151E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.556E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.169528822
2 0.000000000 0.000000000 -0.169528822
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.169528822 )
**************************************************************************
omega( 1) = -12.299826 [THz] = -410.278043 [cm-1]
omega( 2) = -9.489961 [THz] = -316.551017 [cm-1]
omega( 3) = 5.315442 [THz] = 177.304053 [cm-1]
omega( 4) = 11.474179 [THz] = 382.737403 [cm-1]
omega( 5) = 22.490844 [THz] = 750.213803 [cm-1]
omega( 6) = 25.377428 [THz] = 846.499887 [cm-1]
omega( 7) = 30.562279 [THz] = 1019.447878 [cm-1]
omega( 8) = 31.072466 [THz] = 1036.465903 [cm-1]
omega( 9) = 34.880387 [THz] = 1163.484481 [cm-1]
omega(10) = 35.024735 [THz] = 1168.299416 [cm-1]
omega(11) = 36.118592 [THz] = 1204.786561 [cm-1]
omega(12) = 39.853072 [THz] = 1329.355389 [cm-1]
omega(13) = 43.066208 [THz] = 1436.534073 [cm-1]
omega(14) = 43.352106 [THz] = 1446.070615 [cm-1]
omega(15) = 89.586266 [THz] = 2988.276183 [cm-1]
omega(16) = 89.799273 [THz] = 2995.381341 [cm-1]
omega(17) = 90.547292 [THz] = 3020.332544 [cm-1]
omega(18) = 91.476345 [THz] = 3051.322418 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
omega( 1 - 1) = -410.3 [cm-1] --> A
omega( 2 - 2) = -316.6 [cm-1] --> A
omega( 3 - 3) = 177.3 [cm-1] --> A
omega( 4 - 4) = 382.7 [cm-1] --> A
omega( 5 - 5) = 750.2 [cm-1] --> A
omega( 6 - 6) = 846.5 [cm-1] --> A
omega( 7 - 7) = 1019.4 [cm-1] --> A
omega( 8 - 8) = 1036.5 [cm-1] --> A
omega( 9 - 9) = 1163.5 [cm-1] --> A
omega( 10 - 10) = 1168.3 [cm-1] --> A
omega( 11 - 11) = 1204.8 [cm-1] --> A
omega( 12 - 12) = 1329.4 [cm-1] --> A
omega( 13 - 13) = 1436.5 [cm-1] --> A
omega( 14 - 14) = 1446.1 [cm-1] --> A
omega( 15 - 15) = 2988.3 [cm-1] --> A
omega( 16 - 16) = 2995.4 [cm-1] --> A
omega( 17 - 17) = 3020.3 [cm-1] --> A
omega( 18 - 18) = 3051.3 [cm-1] --> A
Calculation of q = 0.0000000 0.0000000 0.3390576
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 811 811 239 16400 16400 2642
Max 813 813 241 16401 16401 2643
Sum 26003 26003 7689 524829 524829 84569
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.837700 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 7.235000 0.000000 0.000000 )
a(2) = ( 0.000000 4.824250 0.000000 )
a(3) = ( 0.000000 0.000000 0.983117 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.138217 0.000000 0.000000 )
b(2) = ( 0.000000 0.207286 0.000000 )
b(3) = ( 0.000000 0.000000 1.017173 )
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
CA 4.00 12.01070 C ( 1.00)
HA 1.00 1.00794 H ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 CA tau( 1) = ( 0.6710535 0.6600877 0.0000000 )
2 HA tau( 2) = ( 1.0941780 0.5726819 0.0000000 )
3 HA tau( 3) = ( 0.6433203 1.0912502 0.0000000 )
4 CA tau( 4) = ( 0.4286607 0.4493490 0.4915585 )
5 HA tau( 5) = ( 0.0055359 0.5367364 0.4915585 )
6 HA tau( 6) = ( 0.4564142 0.0181846 0.4915585 )
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333
k( 2) = ( 0.0000000 0.0000000 0.3390576), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.1695288), wk = 0.6666667
k( 4) = ( 0.0000000 0.0000000 0.5085865), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 0.3390576), wk = 0.6666667
k( 6) = ( 0.0000000 0.0000000 0.6781153), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5085865), wk = 0.3333333
k( 8) = ( 0.0000000 0.0000000 -0.1695288), wk = 0.0000000
Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 2059, 10)
NL pseudopotentials 0.06 Mb ( 2059, 2)
Each V/rho on FFT grid 0.51 Mb ( 33750)
Each G-vector array 0.13 Mb ( 16401)
G-vector shells 0.06 Mb ( 8362)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.26 Mb ( 2059, 40)
Each subspace H/S matrix 0.00 Mb ( 10, 10)
Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 10)
The potential is recalculated from file :
/scratch/_ph0/GEPH_dfpt.save/charge-density.dat
Starting wfc are 12 atomic wfcs
total cpu time spent up to now is 14.0 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 8.33E-11, avg # of iterations = 37.5
total cpu time spent up to now is 26.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev):
-19.9522 -13.7940 -11.8224 -7.3912 -7.0603 -6.4965 -0.3044 0.0206
0.1632 0.5730
k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2246
k = 0.0000 0.0000 0.5086 ( 65460 PWs) bands (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000 0.6781 ( 65535 PWs) bands (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
k = 0.0000 0.0000-0.1695 ( 65633 PWs) bands (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2246
the Fermi energy is -4.6363 ev
Writing output data file GEPH_dfpt.save
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
kinetic-energy cut-off = 100.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.83770 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 alat)
a(1) = ( 7.2350 0.0000 0.0000 )
a(2) = ( 0.0000 4.8243 0.0000 )
a(3) = ( 0.0000 0.0000 0.9831 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.1382 0.0000 0.0000 )
b(2) = ( 0.0000 0.2073 0.0000 )
b(3) = ( 0.0000 0.0000 1.0172 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 CA 12.0107 tau( 1) = ( 0.67105 0.66009 0.00000 )
2 HA 1.0079 tau( 2) = ( 1.09418 0.57268 0.00000 )
3 HA 1.0079 tau( 3) = ( 0.64332 1.09125 0.00000 )
4 CA 12.0107 tau( 4) = ( 0.42866 0.44935 0.49156 )
5 HA 1.0079 tau( 5) = ( 0.00554 0.53674 0.49156 )
6 HA 1.0079 tau( 6) = ( 0.45641 0.01818 0.49156 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.3390576 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 237.1254 ( 16401 G-vectors) FFT grid: (225,150, 32)
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
Atomic displacements:
There are 18 irreducible representations
Representation 1 1 modes -A To be done
Representation 2 1 modes -A To be done
Representation 3 1 modes -A To be done
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Representation 7 1 modes -A To be done
Representation 8 1 modes -A To be done
Representation 9 1 modes -A To be done
Representation 10 1 modes -A To be done
Representation 11 1 modes -A To be done
Representation 12 1 modes -A To be done
Representation 13 1 modes -A To be done
Representation 14 1 modes -A To be done
Representation 15 1 modes -A To be done
Representation 16 1 modes -A To be done
Representation 17 1 modes -A To be done
Representation 18 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
PHONON : 9m10.20s CPU 10m14.12s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 615.9 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-08
iter # 2 total cpu time : 618.8 secs av.it.: 13.0
thresh= 0.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-09
iter # 3 total cpu time : 621.7 secs av.it.: 12.5
thresh= 0.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-10
iter # 4 total cpu time : 624.6 secs av.it.: 13.0
thresh= 0.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.250E-12
iter # 5 total cpu time : 627.6 secs av.it.: 12.8
thresh= 0.500E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-13
iter # 6 total cpu time : 630.5 secs av.it.: 12.5
thresh= 0.121E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 632.6 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.329E-07
iter # 2 total cpu time : 635.6 secs av.it.: 13.2
thresh= 0.181E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-07
iter # 3 total cpu time : 638.5 secs av.it.: 12.5
thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.999E-10
iter # 4 total cpu time : 641.4 secs av.it.: 12.5
thresh= 0.999E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.767E-12
iter # 5 total cpu time : 644.4 secs av.it.: 13.0
thresh= 0.876E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-12
iter # 6 total cpu time : 647.3 secs av.it.: 12.8
thresh= 0.364E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.849E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 649.2 secs av.it.: 4.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.900E-09
iter # 2 total cpu time : 652.2 secs av.it.: 13.5
thresh= 0.300E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-09
iter # 3 total cpu time : 655.1 secs av.it.: 13.0
thresh= 0.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.871E-11
iter # 4 total cpu time : 658.0 secs av.it.: 13.0
thresh= 0.295E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-12
iter # 5 total cpu time : 661.1 secs av.it.: 12.8
thresh= 0.464E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-13
iter # 6 total cpu time : 664.0 secs av.it.: 12.8
thresh= 0.110E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 665.9 secs av.it.: 4.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.821E-09
iter # 2 total cpu time : 668.9 secs av.it.: 13.5
thresh= 0.287E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-09
iter # 3 total cpu time : 671.8 secs av.it.: 12.8
thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.825E-11
iter # 4 total cpu time : 674.8 secs av.it.: 13.0
thresh= 0.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-12
iter # 5 total cpu time : 677.7 secs av.it.: 13.0
thresh= 0.433E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-13
iter # 6 total cpu time : 680.7 secs av.it.: 13.0
thresh= 0.100E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 682.6 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-08
iter # 2 total cpu time : 685.6 secs av.it.: 13.8
thresh= 0.336E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.586E-09
iter # 3 total cpu time : 688.5 secs av.it.: 12.5
thresh= 0.242E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.236E-11
iter # 4 total cpu time : 691.5 secs av.it.: 13.2
thresh= 0.154E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-12
iter # 5 total cpu time : 694.5 secs av.it.: 13.5
thresh= 0.382E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-13
iter # 6 total cpu time : 697.4 secs av.it.: 13.0
thresh= 0.127E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 699.5 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-07
iter # 2 total cpu time : 702.5 secs av.it.: 13.0
thresh= 0.105E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-08
iter # 3 total cpu time : 705.5 secs av.it.: 12.5
thresh= 0.431E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-09
iter # 4 total cpu time : 708.3 secs av.it.: 12.2
thresh= 0.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.739E-12
iter # 5 total cpu time : 711.2 secs av.it.: 12.5
thresh= 0.859E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.408E-13
iter # 6 total cpu time : 714.1 secs av.it.: 12.5
thresh= 0.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 716.0 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.965E-09
iter # 2 total cpu time : 719.1 secs av.it.: 13.8
thresh= 0.311E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.577E-09
iter # 3 total cpu time : 721.9 secs av.it.: 12.5
thresh= 0.240E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-11
iter # 4 total cpu time : 724.9 secs av.it.: 13.2
thresh= 0.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-12
iter # 5 total cpu time : 727.9 secs av.it.: 13.2
thresh= 0.364E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-13
iter # 6 total cpu time : 730.8 secs av.it.: 12.8
thresh= 0.119E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 732.7 secs av.it.: 4.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.462E-09
iter # 2 total cpu time : 735.6 secs av.it.: 12.8
thresh= 0.215E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.507E-10
iter # 3 total cpu time : 738.6 secs av.it.: 12.5
thresh= 0.712E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-11
iter # 4 total cpu time : 741.5 secs av.it.: 12.5
thresh= 0.210E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-12
iter # 5 total cpu time : 744.4 secs av.it.: 12.5
thresh= 0.497E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.416E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 746.5 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-07
iter # 2 total cpu time : 749.6 secs av.it.: 13.5
thresh= 0.105E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-08
iter # 3 total cpu time : 752.6 secs av.it.: 12.8
thresh= 0.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-09
iter # 4 total cpu time : 755.4 secs av.it.: 12.2
thresh= 0.119E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.591E-12
iter # 5 total cpu time : 758.4 secs av.it.: 13.0
thresh= 0.768E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.368E-13
iter # 6 total cpu time : 761.3 secs av.it.: 13.0
thresh= 0.192E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.250E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 10 mode # 10
Self-consistent Calculation
iter # 1 total cpu time : 763.5 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-07
iter # 2 total cpu time : 766.4 secs av.it.: 13.0
thresh= 0.102E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.748E-09
iter # 3 total cpu time : 769.4 secs av.it.: 13.2
thresh= 0.274E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-10
iter # 4 total cpu time : 772.3 secs av.it.: 12.8
thresh= 0.510E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11
iter # 5 total cpu time : 775.2 secs av.it.: 13.0
thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-13
iter # 6 total cpu time : 778.2 secs av.it.: 13.2
thresh= 0.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 11 mode # 11
Self-consistent Calculation
iter # 1 total cpu time : 780.1 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.623E-09
iter # 2 total cpu time : 783.1 secs av.it.: 13.8
thresh= 0.250E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.285E-09
iter # 3 total cpu time : 786.0 secs av.it.: 12.5
thresh= 0.169E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-11
iter # 4 total cpu time : 789.0 secs av.it.: 13.0
thresh= 0.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-13
iter # 5 total cpu time : 792.0 secs av.it.: 13.5
thresh= 0.309E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.729E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 12 mode # 12
Self-consistent Calculation
iter # 1 total cpu time : 794.0 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.733E-09
iter # 2 total cpu time : 797.0 secs av.it.: 13.2
thresh= 0.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-09
iter # 3 total cpu time : 799.9 secs av.it.: 12.5
thresh= 0.161E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.499E-11
iter # 4 total cpu time : 802.8 secs av.it.: 12.8
thresh= 0.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-12
iter # 5 total cpu time : 805.8 secs av.it.: 13.5
thresh= 0.378E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-13
iter # 6 total cpu time : 808.8 secs av.it.: 13.2
thresh= 0.100E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 13 mode # 13
Self-consistent Calculation
iter # 1 total cpu time : 810.7 secs av.it.: 4.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-08
iter # 2 total cpu time : 813.7 secs av.it.: 13.8
thresh= 0.393E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.919E-09
iter # 3 total cpu time : 816.6 secs av.it.: 12.5
thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-11
iter # 4 total cpu time : 819.5 secs av.it.: 13.2
thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-12
iter # 5 total cpu time : 822.5 secs av.it.: 13.2
thresh= 0.377E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-13
iter # 6 total cpu time : 825.5 secs av.it.: 12.5
thresh= 0.129E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 14 mode # 14
Self-consistent Calculation
iter # 1 total cpu time : 827.4 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-08
iter # 2 total cpu time : 830.4 secs av.it.: 13.8
thresh= 0.392E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.917E-09
iter # 3 total cpu time : 833.3 secs av.it.: 12.5
thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E-11
iter # 4 total cpu time : 836.3 secs av.it.: 13.2
thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-12
iter # 5 total cpu time : 839.4 secs av.it.: 13.2
thresh= 0.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-13
iter # 6 total cpu time : 842.3 secs av.it.: 12.8
thresh= 0.131E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 15 mode # 15
Self-consistent Calculation
iter # 1 total cpu time : 844.4 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-07
iter # 2 total cpu time : 847.4 secs av.it.: 13.5
thresh= 0.108E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.966E-09
iter # 3 total cpu time : 850.4 secs av.it.: 13.5
thresh= 0.311E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.321E-10
iter # 4 total cpu time : 853.3 secs av.it.: 12.8
thresh= 0.567E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.976E-12
iter # 5 total cpu time : 856.3 secs av.it.: 13.0
thresh= 0.988E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.235E-13
iter # 6 total cpu time : 859.3 secs av.it.: 13.5
thresh= 0.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.510E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 16 mode # 16
Self-consistent Calculation
iter # 1 total cpu time : 861.2 secs av.it.: 4.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.555E-09
iter # 2 total cpu time : 864.1 secs av.it.: 12.8
thresh= 0.236E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.539E-10
iter # 3 total cpu time : 867.1 secs av.it.: 13.0
thresh= 0.734E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.433E-11
iter # 4 total cpu time : 870.0 secs av.it.: 12.8
thresh= 0.208E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.279E-12
iter # 5 total cpu time : 872.9 secs av.it.: 12.5
thresh= 0.528E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.485E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 17 mode # 17
Self-consistent Calculation
iter # 1 total cpu time : 875.1 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.342E-07
iter # 2 total cpu time : 878.0 secs av.it.: 13.0
thresh= 0.185E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07
iter # 3 total cpu time : 880.9 secs av.it.: 12.5
thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-09
iter # 4 total cpu time : 883.8 secs av.it.: 12.5
thresh= 0.104E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.891E-12
iter # 5 total cpu time : 886.8 secs av.it.: 12.8
thresh= 0.944E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-12
iter # 6 total cpu time : 889.7 secs av.it.: 12.5
thresh= 0.369E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.912E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 18 mode # 18
Self-consistent Calculation
iter # 1 total cpu time : 891.6 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.120E-08
iter # 2 total cpu time : 894.5 secs av.it.: 12.8
thresh= 0.346E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-09
iter # 3 total cpu time : 897.4 secs av.it.: 12.5
thresh= 0.163E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-10
iter # 4 total cpu time : 900.3 secs av.it.: 12.8
thresh= 0.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E-12
iter # 5 total cpu time : 903.3 secs av.it.: 12.8
thresh= 0.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-13
iter # 6 total cpu time : 906.2 secs av.it.: 12.8
thresh= 0.120E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.339057644
2 0.000000000 0.000000000 -0.339057644
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.339057644 )
**************************************************************************
omega( 1) = -15.356225 [THz] = -512.228542 [cm-1]
omega( 2) = -12.141448 [THz] = -404.995123 [cm-1]
omega( 3) = 12.552111 [THz] = 418.693362 [cm-1]
omega( 4) = 12.963689 [THz] = 432.422107 [cm-1]
omega( 5) = 21.886382 [THz] = 730.051133 [cm-1]
omega( 6) = 23.762527 [THz] = 792.632587 [cm-1]
omega( 7) = 30.154242 [THz] = 1005.837233 [cm-1]
omega( 8) = 30.921985 [THz] = 1031.446399 [cm-1]
omega( 9) = 35.826534 [THz] = 1195.044534 [cm-1]
omega(10) = 36.769906 [THz] = 1226.512050 [cm-1]
omega(11) = 37.943414 [THz] = 1265.656054 [cm-1]
omega(12) = 39.413633 [THz] = 1314.697294 [cm-1]
omega(13) = 42.804590 [THz] = 1427.807429 [cm-1]
omega(14) = 43.129389 [THz] = 1438.641574 [cm-1]
omega(15) = 89.480670 [THz] = 2984.753857 [cm-1]
omega(16) = 89.609615 [THz] = 2989.055031 [cm-1]
omega(17) = 90.829975 [THz] = 3029.761847 [cm-1]
omega(18) = 91.098770 [THz] = 3038.727885 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
omega( 1 - 1) = -512.2 [cm-1] --> A
omega( 2 - 2) = -405.0 [cm-1] --> A
omega( 3 - 3) = 418.7 [cm-1] --> A
omega( 4 - 4) = 432.4 [cm-1] --> A
omega( 5 - 5) = 730.1 [cm-1] --> A
omega( 6 - 6) = 792.6 [cm-1] --> A
omega( 7 - 7) = 1005.8 [cm-1] --> A
omega( 8 - 8) = 1031.4 [cm-1] --> A
omega( 9 - 9) = 1195.0 [cm-1] --> A
omega( 10 - 10) = 1226.5 [cm-1] --> A
omega( 11 - 11) = 1265.7 [cm-1] --> A
omega( 12 - 12) = 1314.7 [cm-1] --> A
omega( 13 - 13) = 1427.8 [cm-1] --> A
omega( 14 - 14) = 1438.6 [cm-1] --> A
omega( 15 - 15) = 2984.8 [cm-1] --> A
omega( 16 - 16) = 2989.1 [cm-1] --> A
omega( 17 - 17) = 3029.8 [cm-1] --> A
omega( 18 - 18) = 3038.7 [cm-1] --> A
Calculation of q = 0.0000000 0.0000000 -0.5085865
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 811 811 260 16400 16400 2979
Max 813 813 262 16401 16401 2980
Sum 26003 26003 8323 524829 524829 95359
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.837700 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 7.235000 0.000000 0.000000 )
a(2) = ( 0.000000 4.824250 0.000000 )
a(3) = ( 0.000000 0.000000 0.983117 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.138217 0.000000 0.000000 )
b(2) = ( 0.000000 0.207286 0.000000 )
b(3) = ( 0.000000 0.000000 1.017173 )
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
CA 4.00 12.01070 C ( 1.00)
HA 1.00 1.00794 H ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 CA tau( 1) = ( 0.6710535 0.6600877 0.0000000 )
2 HA tau( 2) = ( 1.0941780 0.5726819 0.0000000 )
3 HA tau( 3) = ( 0.6433203 1.0912502 0.0000000 )
4 CA tau( 4) = ( 0.4286607 0.4493490 0.4915585 )
5 HA tau( 5) = ( 0.0055359 0.5367364 0.4915585 )
6 HA tau( 6) = ( 0.4564142 0.0181846 0.4915585 )
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333
k( 2) = ( 0.0000000 0.0000000 -0.5085865), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.1695288), wk = 0.6666667
k( 4) = ( 0.0000000 0.0000000 -0.3390576), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 0.3390576), wk = 0.6666667
k( 6) = ( 0.0000000 0.0000000 -0.1695288), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5085865), wk = 0.3333333
k( 8) = ( 0.0000000 0.0000000 -1.0171729), wk = 0.0000000
Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 2050, 10)
NL pseudopotentials 0.06 Mb ( 2050, 2)
Each V/rho on FFT grid 0.51 Mb ( 33750)
Each G-vector array 0.13 Mb ( 16401)
G-vector shells 0.06 Mb ( 8425)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.25 Mb ( 2050, 40)
Each subspace H/S matrix 0.00 Mb ( 10, 10)
Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 10)
The potential is recalculated from file :
/scratch/_ph0/GEPH_dfpt.save/charge-density.dat
Starting wfc are 12 atomic wfcs
total cpu time spent up to now is 27.6 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 8.33E-11, avg # of iterations = 38.2
total cpu time spent up to now is 41.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev):
-19.9522 -13.7940 -11.8224 -7.3912 -7.0603 -6.4965 -0.3044 0.0206
0.1632 0.5730
k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2246
k = 0.0000 0.0000-0.3391 ( 65535 PWs) bands (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9410
k = 0.0000 0.0000-0.1695 ( 65633 PWs) bands (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2246
k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
k = 0.0000 0.0000-1.0172 ( 65727 PWs) bands (ev):
-19.9522 -13.7940 -11.8224 -7.3912 -7.0603 -6.4965 -0.3044 0.0206
0.1632 0.5730
the Fermi energy is -4.6363 ev
Writing output data file GEPH_dfpt.save
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
kinetic-energy cut-off = 100.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.83770 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 alat)
a(1) = ( 7.2350 0.0000 0.0000 )
a(2) = ( 0.0000 4.8243 0.0000 )
a(3) = ( 0.0000 0.0000 0.9831 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.1382 0.0000 0.0000 )
b(2) = ( 0.0000 0.2073 0.0000 )
b(3) = ( 0.0000 0.0000 1.0172 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 CA 12.0107 tau( 1) = ( 0.67105 0.66009 0.00000 )
2 HA 1.0079 tau( 2) = ( 1.09418 0.57268 0.00000 )
3 HA 1.0079 tau( 3) = ( 0.64332 1.09125 0.00000 )
4 CA 12.0107 tau( 4) = ( 0.42866 0.44935 0.49156 )
5 HA 1.0079 tau( 5) = ( 0.00554 0.53674 0.49156 )
6 HA 1.0079 tau( 6) = ( 0.45641 0.01818 0.49156 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 -0.5085865 )
3 Sym.Ops. (with q -> -q+G )
G cutoff = 237.1254 ( 16401 G-vectors) FFT grid: (225,150, 32)
number of k points= 8 gaussian smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
Atomic displacements:
There are 18 irreducible representations
Representation 1 1 modes -A' To be done
Representation 2 1 modes -A' To be done
Representation 3 1 modes -A' To be done
Representation 4 1 modes -A' To be done
Representation 5 1 modes -A' To be done
Representation 6 1 modes -A' To be done
Representation 7 1 modes -A' To be done
Representation 8 1 modes -A' To be done
Representation 9 1 modes -A' To be done
Representation 10 1 modes -A'' To be done
Representation 11 1 modes -A'' To be done
Representation 12 1 modes -A'' To be done
Representation 13 1 modes -A'' To be done
Representation 14 1 modes -A'' To be done
Representation 15 1 modes -A'' To be done
Representation 16 1 modes -A'' To be done
Representation 17 1 modes -A'' To be done
Representation 18 1 modes -A'' To be done
Alpha used in Ewald sum = 2.8000
PHONON : 13m45.37s CPU 15m20.81s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 923.1 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-07
iter # 2 total cpu time : 926.3 secs av.it.: 12.8
thresh= 0.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-07
iter # 3 total cpu time : 929.5 secs av.it.: 12.2
thresh= 0.136E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-09
iter # 4 total cpu time : 932.7 secs av.it.: 12.8
thresh= 0.108E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.781E-12
iter # 5 total cpu time : 935.8 secs av.it.: 12.2
thresh= 0.883E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-13
iter # 6 total cpu time : 938.9 secs av.it.: 12.5
thresh= 0.106E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 941.1 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-09
iter # 2 total cpu time : 944.3 secs av.it.: 13.0
thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-09
iter # 3 total cpu time : 947.4 secs av.it.: 12.5
thresh= 0.160E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-10
iter # 4 total cpu time : 950.6 secs av.it.: 12.8
thresh= 0.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-12
iter # 5 total cpu time : 953.8 secs av.it.: 13.0
thresh= 0.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.356E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 956.0 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.561E-09
iter # 2 total cpu time : 959.5 secs av.it.: 13.2
thresh= 0.237E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-09
iter # 3 total cpu time : 962.6 secs av.it.: 12.8
thresh= 0.170E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.395E-11
iter # 4 total cpu time : 965.9 secs av.it.: 12.8
thresh= 0.199E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.575E-13
iter # 5 total cpu time : 969.1 secs av.it.: 13.2
thresh= 0.240E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 971.3 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.989E-09
iter # 2 total cpu time : 974.7 secs av.it.: 13.2
thresh= 0.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.662E-09
iter # 3 total cpu time : 977.8 secs av.it.: 12.5
thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-11
iter # 4 total cpu time : 981.0 secs av.it.: 12.8
thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.528E-13
iter # 5 total cpu time : 984.3 secs av.it.: 13.0
thresh= 0.230E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 986.6 secs av.it.: 5.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.722E-08
iter # 2 total cpu time : 989.8 secs av.it.: 12.8
thresh= 0.850E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-08
iter # 3 total cpu time : 993.0 secs av.it.: 12.5
thresh= 0.333E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-09
iter # 4 total cpu time : 996.2 secs av.it.: 12.8
thresh= 0.104E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-11
iter # 5 total cpu time : 999.4 secs av.it.: 12.8
thresh= 0.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-13
iter # 6 total cpu time : 1002.5 secs av.it.: 12.2
thresh= 0.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 1004.6 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.444E-09
iter # 2 total cpu time : 1007.9 secs av.it.: 13.2
thresh= 0.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-09
iter # 3 total cpu time : 1011.0 secs av.it.: 12.5
thresh= 0.155E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-11
iter # 4 total cpu time : 1014.3 secs av.it.: 12.8
thresh= 0.160E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-13
iter # 5 total cpu time : 1017.5 secs av.it.: 13.0
thresh= 0.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.555E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 1020.0 secs av.it.: 5.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.624E-08
iter # 2 total cpu time : 1023.1 secs av.it.: 12.2
thresh= 0.790E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-09
iter # 3 total cpu time : 1026.3 secs av.it.: 12.8
thresh= 0.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.551E-12
iter # 4 total cpu time : 1029.5 secs av.it.: 13.5
thresh= 0.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-12
iter # 5 total cpu time : 1032.8 secs av.it.: 12.8
thresh= 0.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.257E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 1035.0 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.875E-09
iter # 2 total cpu time : 1038.2 secs av.it.: 13.2
thresh= 0.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.620E-09
iter # 3 total cpu time : 1041.4 secs av.it.: 12.5
thresh= 0.249E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-11
iter # 4 total cpu time : 1044.6 secs av.it.: 13.0
thresh= 0.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.326E-13
iter # 5 total cpu time : 1047.9 secs av.it.: 13.0
thresh= 0.180E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 1050.0 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-09
iter # 2 total cpu time : 1053.2 secs av.it.: 13.0
thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-09
iter # 3 total cpu time : 1056.4 secs av.it.: 12.5
thresh= 0.160E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-10
iter # 4 total cpu time : 1059.6 secs av.it.: 12.8
thresh= 0.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-12
iter # 5 total cpu time : 1062.8 secs av.it.: 13.0
thresh= 0.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.355E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 10 mode # 10
Self-consistent Calculation
iter # 1 total cpu time : 1065.1 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-09
iter # 2 total cpu time : 1068.4 secs av.it.: 13.2
thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-09
iter # 3 total cpu time : 1071.5 secs av.it.: 12.5
thresh= 0.159E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-10
iter # 4 total cpu time : 1074.7 secs av.it.: 12.8
thresh= 0.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-12
iter # 5 total cpu time : 1077.9 secs av.it.: 13.0
thresh= 0.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 11 mode # 11
Self-consistent Calculation
iter # 1 total cpu time : 1080.1 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-09
iter # 2 total cpu time : 1083.3 secs av.it.: 13.2
thresh= 0.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-09
iter # 3 total cpu time : 1086.5 secs av.it.: 12.5
thresh= 0.159E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-10
iter # 4 total cpu time : 1089.7 secs av.it.: 12.8
thresh= 0.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-12
iter # 5 total cpu time : 1092.9 secs av.it.: 13.0
thresh= 0.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 12 mode # 12
Self-consistent Calculation
iter # 1 total cpu time : 1095.1 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.687E-09
iter # 2 total cpu time : 1098.4 secs av.it.: 13.2
thresh= 0.262E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09
iter # 3 total cpu time : 1101.6 secs av.it.: 12.5
thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-11
iter # 4 total cpu time : 1104.8 secs av.it.: 12.8
thresh= 0.178E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.557E-13
iter # 5 total cpu time : 1108.0 secs av.it.: 13.2
thresh= 0.236E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.284E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 13 mode # 13
Self-consistent Calculation
iter # 1 total cpu time : 1110.3 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.927E-09
iter # 2 total cpu time : 1113.6 secs av.it.: 13.5
thresh= 0.304E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.661E-09
iter # 3 total cpu time : 1116.8 secs av.it.: 12.5
thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-11
iter # 4 total cpu time : 1120.1 secs av.it.: 13.2
thresh= 0.105E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.343E-13
iter # 5 total cpu time : 1123.3 secs av.it.: 13.0
thresh= 0.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 14 mode # 14
Self-consistent Calculation
iter # 1 total cpu time : 1125.7 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.693E-08
iter # 2 total cpu time : 1129.0 secs av.it.: 13.5
thresh= 0.833E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-09
iter # 3 total cpu time : 1132.2 secs av.it.: 12.8
thresh= 0.289E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.998E-10
iter # 4 total cpu time : 1135.4 secs av.it.: 12.8
thresh= 0.999E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-12
iter # 5 total cpu time : 1138.6 secs av.it.: 12.8
thresh= 0.943E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.261E-13
iter # 6 total cpu time : 1141.8 secs av.it.: 12.8
thresh= 0.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 15 mode # 15
Self-consistent Calculation
iter # 1 total cpu time : 1144.2 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-08
iter # 2 total cpu time : 1147.5 secs av.it.: 13.5
thresh= 0.807E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.411E-09
iter # 3 total cpu time : 1150.8 secs av.it.: 13.2
thresh= 0.203E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.603E-10
iter # 4 total cpu time : 1154.0 secs av.it.: 12.5
thresh= 0.777E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.474E-12
iter # 5 total cpu time : 1157.3 secs av.it.: 13.5
thresh= 0.688E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-13
iter # 6 total cpu time : 1160.5 secs av.it.: 12.8
thresh= 0.144E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.352E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 16 mode # 16
Self-consistent Calculation
iter # 1 total cpu time : 1162.7 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-09
iter # 2 total cpu time : 1166.0 secs av.it.: 13.5
thresh= 0.273E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.505E-09
iter # 3 total cpu time : 1169.2 secs av.it.: 12.5
thresh= 0.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-11
iter # 4 total cpu time : 1172.4 secs av.it.: 12.8
thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-13
iter # 5 total cpu time : 1175.6 secs av.it.: 13.0
thresh= 0.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.810E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 17 mode # 17
Self-consistent Calculation
iter # 1 total cpu time : 1177.8 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.505E-09
iter # 2 total cpu time : 1181.1 secs av.it.: 13.2
thresh= 0.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.244E-09
iter # 3 total cpu time : 1184.2 secs av.it.: 12.8
thresh= 0.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.443E-11
iter # 4 total cpu time : 1187.4 secs av.it.: 12.8
thresh= 0.211E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.576E-13
iter # 5 total cpu time : 1190.7 secs av.it.: 13.2
thresh= 0.240E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.273E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 18 mode # 18
Self-consistent Calculation
iter # 1 total cpu time : 1193.1 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-07
iter # 2 total cpu time : 1196.3 secs av.it.: 12.8
thresh= 0.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-07
iter # 3 total cpu time : 1199.6 secs av.it.: 12.2
thresh= 0.136E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-09
iter # 4 total cpu time : 1202.7 secs av.it.: 12.8
thresh= 0.108E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.784E-12
iter # 5 total cpu time : 1205.9 secs av.it.: 12.5
thresh= 0.886E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-13
iter # 6 total cpu time : 1209.2 secs av.it.: 12.2
thresh= 0.106E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.508586465
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 -0.508586465 )
**************************************************************************
omega( 1) = 5.243699 [THz] = 174.910964 [cm-1]
omega( 2) = 5.266824 [THz] = 175.682354 [cm-1]
omega( 3) = 12.684802 [THz] = 423.119465 [cm-1]
omega( 4) = 12.698627 [THz] = 423.580592 [cm-1]
omega( 5) = 22.923123 [THz] = 764.633090 [cm-1]
omega( 6) = 22.926724 [THz] = 764.753188 [cm-1]
omega( 7) = 31.440817 [THz] = 1048.752781 [cm-1]
omega( 8) = 31.454042 [THz] = 1049.193908 [cm-1]
omega( 9) = 38.081617 [THz] = 1270.266002 [cm-1]
omega(10) = 38.083923 [THz] = 1270.342923 [cm-1]
omega(11) = 39.202185 [THz] = 1307.644123 [cm-1]
omega(12) = 39.202318 [THz] = 1307.648573 [cm-1]
omega(13) = 42.119383 [THz] = 1404.951389 [cm-1]
omega(14) = 42.119943 [THz] = 1404.970059 [cm-1]
omega(15) = 87.312959 [THz] = 2912.446807 [cm-1]
omega(16) = 87.320926 [THz] = 2912.712553 [cm-1]
omega(17) = 88.494131 [THz] = 2951.846461 [cm-1]
omega(18) = 88.494191 [THz] = 2951.848473 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
omega( 1 - 1) = 174.9 [cm-1] --> A''
omega( 2 - 2) = 175.7 [cm-1] --> A'
omega( 3 - 3) = 423.1 [cm-1] --> A'
omega( 4 - 4) = 423.6 [cm-1] --> A''
omega( 5 - 5) = 764.6 [cm-1] --> A''
omega( 6 - 6) = 764.8 [cm-1] --> A'
omega( 7 - 7) = 1048.8 [cm-1] --> A''
omega( 8 - 8) = 1049.2 [cm-1] --> A'
omega( 9 - 9) = 1270.3 [cm-1] --> A'
omega( 10 - 10) = 1270.3 [cm-1] --> A''
omega( 11 - 11) = 1307.6 [cm-1] --> A'
omega( 12 - 12) = 1307.6 [cm-1] --> A''
omega( 13 - 13) = 1405.0 [cm-1] --> A'
omega( 14 - 14) = 1405.0 [cm-1] --> A''
omega( 15 - 15) = 2912.4 [cm-1] --> A'
omega( 16 - 16) = 2912.7 [cm-1] --> A''
omega( 17 - 17) = 2951.8 [cm-1] --> A'
omega( 18 - 18) = 2951.8 [cm-1] --> A''
init_run : 1.66s CPU 1.75s WALL ( 3 calls)
electrons : 35.07s CPU 38.77s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
potinit : 0.38s CPU 0.41s WALL ( 3 calls)
Called by electrons:
c_bands : 35.06s CPU 38.77s WALL ( 3 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.80s CPU 0.80s WALL ( 2036 calls)
cegterg : 33.48s CPU 36.96s WALL ( 66 calls)
Called by *egterg:
h_psi : 27.19s CPU 30.74s WALL ( 996 calls)
g_psi : 0.27s CPU 0.26s WALL ( 906 calls)
cdiaghg : 0.69s CPU 0.71s WALL ( 930 calls)
Called by h_psi:
add_vuspsi : 3.59s CPU 3.57s WALL ( 23218 calls)
General routines
calbec : 10.31s CPU 10.47s WALL ( 46824 calls)
fft : 7.23s CPU 7.70s WALL ( 1427 calls)
ffts : 9.55s CPU 10.24s WALL ( 2016 calls)
fftw : 665.57s CPU 761.53s WALL ( 282462 calls)
davcio : 0.21s CPU 4.74s WALL ( 10488 calls)
Parallel routines
fft_scatter : 269.57s CPU 328.16s WALL ( 285905 calls)
PHONON : 18m 7.21s CPU 20m 9.43s WALL
INITIALIZATION:
phq_setup : 0.16s CPU 0.16s WALL ( 4 calls)
phq_init : 0.96s CPU 0.98s WALL ( 4 calls)
phq_init : 0.96s CPU 0.98s WALL ( 4 calls)
init_vloc : 0.20s CPU 0.21s WALL ( 4 calls)
init_us_1 : 0.03s CPU 0.03s WALL ( 4 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.51s CPU 0.52s WALL ( 4 calls)
phqscf : 1047.60s CPU 1165.73s WALL ( 4 calls)
dynmatrix : 0.20s CPU 0.22s WALL ( 4 calls)
phqscf : 1047.60s CPU 1165.73s WALL ( 4 calls)
solve_linter : 1038.43s CPU 1155.84s WALL ( 72 calls)
drhodv : 7.82s CPU 8.35s WALL ( 72 calls)
dynmat0 : 0.51s CPU 0.52s WALL ( 4 calls)
dynmat_us : 0.24s CPU 0.25s WALL ( 4 calls)
d2ionq : 0.26s CPU 0.27s WALL ( 4 calls)
dynmat_us : 0.24s CPU 0.25s WALL ( 4 calls)
phqscf : 1047.60s CPU 1165.73s WALL ( 4 calls)
solve_linter : 1038.43s CPU 1155.84s WALL ( 72 calls)
solve_linter : 1038.43s CPU 1155.84s WALL ( 72 calls)
dvqpsi_us : 16.93s CPU 19.21s WALL ( 288 calls)
ortho : 3.51s CPU 3.61s WALL ( 1620 calls)
cgsolve : 644.28s CPU 729.72s WALL ( 1620 calls)
incdrhoscf : 57.65s CPU 65.57s WALL ( 1620 calls)
vpsifft : 42.29s CPU 47.79s WALL ( 1332 calls)
dv_of_drho : 6.81s CPU 7.30s WALL ( 405 calls)
mix_pot : 2.70s CPU 5.87s WALL ( 405 calls)
ef_shift : 0.94s CPU 1.05s WALL ( 116 calls)
localdos : 2.30s CPU 2.52s WALL ( 18 calls)
psymdvscf : 250.73s CPU 259.98s WALL ( 405 calls)
dvqpsi_us : 16.93s CPU 19.21s WALL ( 288 calls)
dvqpsi_us_on : 0.08s CPU 0.10s WALL ( 288 calls)
cgsolve : 644.28s CPU 729.72s WALL ( 1620 calls)
ch_psi : 627.62s CPU 711.76s WALL ( 22222 calls)
ch_psi : 627.62s CPU 711.76s WALL ( 22222 calls)
h_psiq : 591.82s CPU 670.85s WALL ( 22222 calls)
last : 33.13s CPU 34.89s WALL ( 22222 calls)
h_psiq : 591.82s CPU 670.85s WALL ( 22222 calls)
firstfft : 290.44s CPU 328.10s WALL ( 115379 calls)
secondfft : 269.89s CPU 310.83s WALL ( 115379 calls)
add_vuspsi : 3.59s CPU 3.57s WALL ( 23218 calls)
incdrhoscf : 57.65s CPU 65.57s WALL ( 1620 calls)
General routines
calbec : 10.31s CPU 10.47s WALL ( 46824 calls)
fft : 7.23s CPU 7.70s WALL ( 1427 calls)
ffts : 9.55s CPU 10.24s WALL ( 2016 calls)
fftw : 665.57s CPU 761.53s WALL ( 282462 calls)
davcio : 0.21s CPU 4.74s WALL ( 10488 calls)
write_rec : 8.32s CPU 9.15s WALL ( 477 calls)
PHONON : 18m 7.21s CPU 20m 9.43s WALL
This run was terminated on: 23:33: 8 11Apr2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
title='Germanium'
calculation='scf'
restart_mode='from_scratch'
outdir='/scratch'
pseudo_dir='./'
prefix='GEPH_dfpt'
tprnfor=.true.
etot_conv_thr=1.0d-12
ekin_conv_thr=1.0d-11
forc_conv_thr=1.0d-10
/
&system
ibrav=0
celldm(1)=4.8377
nat=6
ntyp=2
ecutwfc=100
occupations='smearing'
smearing='gaussian'
degauss=0.02
nbnd=10
/
&electrons
conv_thr=1.0d-15
mixing_beta=0.5
/
ATOMIC_SPECIES
CA 12.0107 C.pz-vbc.UPF
HA 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS crystal
CA 0.092751 0.136827 0
HA 0.151234 0.118709 0
HA 0.0889178 0.226201 0
CA 0.0592482 0.0931438 0.5
HA 0.000765151 0.111258 0.5
HA 0.0630842 0.00376941 0.5
K_POINTS automatic
1 1 6 0 0 0
CELL_PARAMETERS cubic
7.235 0 0
0 4.82425 0
0 0 0.983117
-------------- next part --------------
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 11Apr2014 at 23:12:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Reading input from ./dfpt_6x/100_6_1/pw.in
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 811 811 230 16400 16400 2477
Max 813 813 232 16401 16401 2478
Sum 26003 26003 7389 524829 524829 79285
Title:
Germanium
bravais-lattice index = 0
lattice parameter (alat) = 4.8377 a.u.
unit-cell volume = 3884.9939 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-15
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 4.837700 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 7.235000 0.000000 0.000000 )
a(2) = ( 0.000000 4.824250 0.000000 )
a(3) = ( 0.000000 0.000000 0.983117 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.138217 0.000000 0.000000 )
b(2) = ( 0.000000 0.207286 0.000000 )
b(3) = ( 0.000000 0.000000 1.017173 )
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
CA 4.00 12.01070 C ( 1.00)
HA 1.00 1.00794 H ( 1.00)
2 Sym. Ops. (no inversion) found
(note: 2 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 CA tau( 1) = ( 0.6710535 0.6600877 0.0000000 )
2 HA tau( 2) = ( 1.0941780 0.5726819 0.0000000 )
3 HA tau( 3) = ( 0.6433203 1.0912502 0.0000000 )
4 CA tau( 4) = ( 0.4286607 0.4493490 0.4915585 )
5 HA tau( 5) = ( 0.0055359 0.5367364 0.4915585 )
6 HA tau( 6) = ( 0.4564142 0.0181846 0.4915585 )
number of k points= 4 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333
k( 2) = ( 0.0000000 0.0000000 0.1695288), wk = 0.6666667
k( 3) = ( 0.0000000 0.0000000 0.3390576), wk = 0.6666667
k( 4) = ( 0.0000000 0.0000000 -0.5085865), wk = 0.3333333
Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 2046, 10)
NL pseudopotentials 0.06 Mb ( 2046, 2)
Each V/rho on FFT grid 0.51 Mb ( 33750)
Each G-vector array 0.13 Mb ( 16401)
G-vector shells 0.06 Mb ( 8361)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.25 Mb ( 2046, 40)
Each subspace H/S matrix 0.00 Mb ( 10, 10)
Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 10)
Arrays for rho mixing 4.12 Mb ( 33750, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.059403
starting charge 11.99984, renormalised to 12.00000
negative rho (up, down): 0.594E-01 0.000E+00
Starting wfc are 12 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
negative rho (up, down): 0.295E-01 0.000E+00
total cpu time spent up to now is 2.5 secs
total energy = -27.28518976 Ry
Harris-Foulkes estimate = -27.75867803 Ry
estimated scf accuracy < 0.82992785 Ry
iteration # 2 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.92E-03, avg # of iterations = 3.5
negative rho (up, down): 0.157E-01 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -27.44186429 Ry
Harris-Foulkes estimate = -27.46862407 Ry
estimated scf accuracy < 0.06767251 Ry
iteration # 3 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.64E-04, avg # of iterations = 5.8
negative rho (up, down): 0.203E-02 0.000E+00
total cpu time spent up to now is 5.0 secs
total energy = -27.44453996 Ry
Harris-Foulkes estimate = -27.44875095 Ry
estimated scf accuracy < 0.01020928 Ry
iteration # 4 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.51E-05, avg # of iterations = 5.5
negative rho (up, down): 0.126E-02 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -27.44573063 Ry
Harris-Foulkes estimate = -27.44584231 Ry
estimated scf accuracy < 0.00020857 Ry
iteration # 5 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.74E-06, avg # of iterations = 9.2
negative rho (up, down): 0.253E-03 0.000E+00
total cpu time spent up to now is 8.0 secs
total energy = -27.44578801 Ry
Harris-Foulkes estimate = -27.44578515 Ry
estimated scf accuracy < 0.00001065 Ry
iteration # 6 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.87E-08, avg # of iterations = 5.0
negative rho (up, down): 0.568E-04 0.000E+00
total cpu time spent up to now is 9.3 secs
total energy = -27.44578962 Ry
Harris-Foulkes estimate = -27.44578970 Ry
estimated scf accuracy < 0.00000135 Ry
iteration # 7 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 4.5
negative rho (up, down): 0.507E-05 0.000E+00
total cpu time spent up to now is 10.5 secs
total energy = -27.44579008 Ry
Harris-Foulkes estimate = -27.44578990 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 8 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.18E-10, avg # of iterations = 4.0
negative rho (up, down): 0.347E-06 0.000E+00
total cpu time spent up to now is 11.6 secs
total energy = -27.44578998 Ry
Harris-Foulkes estimate = -27.44579009 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 9 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.87E-11, avg # of iterations = 2.0
total cpu time spent up to now is 12.6 secs
total energy = -27.44578998 Ry
Harris-Foulkes estimate = -27.44578998 Ry
estimated scf accuracy < 2.2E-10 Ry
iteration # 10 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.80E-12, avg # of iterations = 2.0
total cpu time spent up to now is 13.6 secs
total energy = -27.44578998 Ry
Harris-Foulkes estimate = -27.44578998 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 11 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.31E-13, avg # of iterations = 2.0
total cpu time spent up to now is 14.6 secs
total energy = -27.44578998 Ry
Harris-Foulkes estimate = -27.44578998 Ry
estimated scf accuracy < 1.9E-13 Ry
iteration # 12 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 15.5 secs
total energy = -27.44578998 Ry
Harris-Foulkes estimate = -27.44578998 Ry
estimated scf accuracy < 2.2E-14 Ry
iteration # 13 ecut= 100.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 16.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev):
-19.9522 -13.7940 -11.8224 -7.3912 -7.0603 -6.4965 -0.3044 0.0206
0.1632 0.5734
k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev):
-19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523
0.7950 1.2250
k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev):
-18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168
2.6798 2.9415
k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev):
-15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960
4.3355 4.3355
the Fermi energy is -4.6363 ev
! total energy = -27.44578998 Ry
Harris-Foulkes estimate = -27.44578998 Ry
estimated scf accuracy < 9.9E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -161.76307635 Ry
hartree contribution = 82.29655870 Ry
xc contribution = -9.72927940 Ry
ewald contribution = 61.75000708 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00001036 -0.00001121 0.00000000
atom 2 type 2 force = -0.00000706 0.00000213 0.00000000
atom 3 type 2 force = 0.00000277 0.00000656 0.00000000
atom 4 type 1 force = -0.00000254 0.00000400 0.00000000
atom 5 type 2 force = 0.00000087 -0.00000129 0.00000000
atom 6 type 2 force = -0.00000441 -0.00000018 0.00000000
Total force = 0.000020 Total SCF correction = 0.000001
Writing output data file GEPH_dfpt.save
init_run : 0.84s CPU 0.91s WALL ( 1 calls)
electrons : 13.68s CPU 15.16s WALL ( 1 calls)
forces : 0.11s CPU 0.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.30s CPU 0.36s WALL ( 1 calls)
potinit : 0.11s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 10.51s CPU 11.62s WALL ( 13 calls)
sum_band : 1.63s CPU 1.81s WALL ( 13 calls)
v_of_rho : 0.15s CPU 0.17s WALL ( 14 calls)
mix_rho : 0.19s CPU 0.21s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 112 calls)
cegterg : 10.48s CPU 11.57s WALL ( 52 calls)
Called by *egterg:
h_psi : 7.95s CPU 8.97s WALL ( 256 calls)
g_psi : 0.06s CPU 0.06s WALL ( 200 calls)
cdiaghg : 0.98s CPU 0.99s WALL ( 252 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU 0.04s WALL ( 256 calls)
General routines
calbec : 0.08s CPU 0.09s WALL ( 260 calls)
fft : 0.27s CPU 0.30s WALL ( 57 calls)
fftw : 8.57s CPU 9.72s WALL ( 3612 calls)
davcio : 0.00s CPU 0.04s WALL ( 164 calls)
Parallel routines
fft_scatter : 3.62s CPU 4.37s WALL ( 3669 calls)
PWSCF : 14.92s CPU 16.58s WALL
This run was terminated on: 23:12:56 11Apr2014
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JOB DONE.
=------------------------------------------------------------------------------=
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