Dear developers,
I found that the result of phonon GRID_example 3 is not consistent with reference.
According to README of of GRID_example, example 3 is that all the bands are calculated first and then the band files are
copied in the outdir directories or each ph.x run. So each run will not done band calculation repeatedly. This is clear from output files in reference_3.
But after I run ./run_example_3, I found most of the output file in results_3 still contains bands calculation part, which is not consistent with reference_3
For example, at the end of this email, I attached the output.2.1 in results_3 what I got.
I think there is something wrong with example3, because it is not consistent with README.
How to recover correct behaviour of example3?
best regards
--------------
below is output.2.1 in results_3
Program PHONON v.6.1 starts on 22Sep2017 at 18:33:35
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
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Reading data from directory:
/mnt/e/DFT_code/QE/qe_tmpdir/2.1/alas.save/
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 120 120 42 1221 1221 229
Max 121 121 43 1224 1224 230
Sum 241 241 85 2445 2445 459
1 / 8 q-points for this run, from 2 to 2:
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = -0.2500000 0.2500000 -0.2500000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 120 120 42 1221 1221 264
Max 121 121 43 1224 1224 267
Sum 241 241 85 2445 2445 531
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = PZ ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000
k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000
k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000
k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000
k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000
k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000
k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000
k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000
k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.51MB
Estimated total allocated dynamical RAM > 1.02MB
The potential is recalculated from file :
/mnt/e/DFT_code/QE/qe_tmpdir/2.1/_ph0/alas.q_2/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.0
total cpu time spent up to now is 0.9 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 0.0000 0.5000 0.0000 ( 311 PWs) bands (ev):
-6.1430 1.9396 3.7847 3.7847
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.0000 0.5000 0.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k =-0.5000 0.5000-0.5000 ( 302 PWs) bands (ev):
-5.4218 -0.6403 4.3483 4.3483
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k =-0.5000 0.0000-0.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-6.9797 5.1761 5.1761 5.1761
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k =-0.5000 0.5000-1.0000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k =-1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
-4.8217 -0.4470 2.9274 2.9274
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k =-0.5000 0.0000-1.0000 ( 308 PWs) bands (ev):
-4.7852 -0.0517 1.7949 2.1910
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev):
-6.1430 1.9396 3.7847 3.7847
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k =-0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4218 -0.6403 4.3483 4.3483
highest occupied level (ev): 4.6970
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PZ ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 20
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes -A_1 L_1 To be done
Representation 2 1 modes -A_1 L_1 Not done in this run
Representation 3 2 modes -E L_3 Not done in this run
Representation 4 2 modes -E L_3 Not done in this run
Compute atoms: 1,
PHONON : 1.05s CPU 1.80s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2.0 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-04
iter # 2 total cpu time : 2.3 secs av.it.: 7.6
thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.928E-03
iter # 3 total cpu time : 2.5 secs av.it.: 6.2
thresh= 7.699E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.188E-07
iter # 4 total cpu time : 2.6 secs av.it.: 8.2
thresh= 4.678E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.859E-09
iter # 5 total cpu time : 2.8 secs av.it.: 8.1
thresh= 8.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-09
iter # 6 total cpu time : 2.9 secs av.it.: 7.0
thresh= 3.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.348E-10
iter # 7 total cpu time : 3.1 secs av.it.: 7.4
thresh= 2.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.776E-11
iter # 8 total cpu time : 3.2 secs av.it.: 7.5
thresh= 4.214E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.685E-13
End of self-consistent calculation
Convergence has been achieved
Not diagonalizing because representation 2 is not done
init_run : 0.06s CPU 0.11s WALL ( 1 calls)
electrons : 0.52s CPU 0.84s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.52s CPU 0.84s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 120 calls)
cegterg : 0.42s CPU 0.67s WALL ( 20 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.86s CPU 1.36s WALL ( 951 calls)
g_psi : 0.00s CPU 0.00s WALL ( 220 calls)
cdiaghg : 0.06s CPU 0.10s WALL ( 240 calls)
Called by h_psi:
h_psi:pot : 0.84s CPU 1.35s WALL ( 951 calls)
h_psi:calbec : 0.03s CPU 0.11s WALL ( 951 calls)
vloc_psi : 0.77s CPU 1.19s WALL ( 951 calls)
add_vuspsi : 0.05s CPU 0.03s WALL ( 951 calls)
General routines
calbec : 0.08s CPU 0.18s WALL ( 1722 calls)
fft : 0.00s CPU 0.04s WALL ( 32 calls)
ffts : 0.00s CPU 0.00s WALL ( 16 calls)
fftw : 0.73s CPU 1.23s WALL ( 8146 calls)
davcio : 0.00s CPU 0.03s WALL ( 504 calls)
Parallel routines
fft_scatter : 0.27s CPU 0.63s WALL ( 8194 calls)
PHONON : 1.81s CPU 3.27s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.03s WALL ( 1 calls)
phq_init : 0.08s CPU 0.07s WALL ( 1 calls)
phq_init : 0.08s CPU 0.07s WALL ( 1 calls)
init_vloc : 0.03s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.03s CPU 0.06s WALL ( 2 calls)
DYNAMICAL MATRIX:
phqscf : 0.77s CPU 1.45s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 0.77s CPU 1.45s WALL ( 1 calls)
solve_linter : 0.75s CPU 1.43s WALL ( 1 calls)
drhodv : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 0.77s CPU 1.45s WALL ( 1 calls)
solve_linter : 0.75s CPU 1.43s WALL ( 1 calls)
solve_linter : 0.75s CPU 1.43s WALL ( 1 calls)
dvqpsi_us : 0.00s CPU 0.03s WALL ( 10 calls)
ortho : 0.00s CPU 0.01s WALL ( 80 calls)
cgsolve : 0.59s CPU 1.04s WALL ( 80 calls)
incdrhoscf : 0.05s CPU 0.09s WALL ( 80 calls)
vpsifft : 0.03s CPU 0.07s WALL ( 70 calls)
dv_of_drho : 0.00s CPU 0.01s WALL ( 8 calls)
mix_pot : 0.02s CPU 0.02s WALL ( 8 calls)
psymdvscf : 0.02s CPU 0.05s WALL ( 8 calls)
dvqpsi_us : 0.00s CPU 0.03s WALL ( 10 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls)
cgsolve : 0.59s CPU 1.04s WALL ( 80 calls)
ch_psi : 0.53s CPU 0.94s WALL ( 691 calls)
ch_psi : 0.53s CPU 0.94s WALL ( 691 calls)
h_psi : 0.86s CPU 1.36s WALL ( 951 calls)
last : 0.06s CPU 0.15s WALL ( 691 calls)
h_psi : 0.86s CPU 1.36s WALL ( 951 calls)
add_vuspsi : 0.05s CPU 0.03s WALL ( 951 calls)
incdrhoscf : 0.05s CPU 0.09s WALL ( 80 calls)
General routines
calbec : 0.08s CPU 0.18s WALL ( 1722 calls)
fft : 0.00s CPU 0.04s WALL ( 32 calls)
ffts : 0.00s CPU 0.00s WALL ( 16 calls)
fftw : 0.73s CPU 1.23s WALL ( 8146 calls)
davcio : 0.00s CPU 0.03s WALL ( 504 calls)
write_rec : 0.05s CPU 0.07s WALL ( 9 calls)
PHONON : 1.81s CPU 3.27s WALL
This run was terminated on: 18:33:38 22Sep2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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