[Pw_forum] Help ph.x
Albert Aniagyei
albertaniagyei at yahoo.com
Thu Nov 13 17:02:44 CET 2014
On 11/13/2014 12:00 PM, Albert Aniagyei wrote:
> Hi all,
> l am running ph.x on triplet oxygen molecule. But l dont seem to
> understand the output file since am seeing several imaginery frequencies.
> I have attached the scf and ph.x inputs and output files
>
> Can anyone help?
>
> ...
> Albert Aniagyei,PhD student
> Computational and Theoretical Chemistry Group
> Kwame Nkrumah University of Science and Technology
> Kumasi-Ghana
>
--
Albert Aniagyei,PhD student
Computational and Theoretical Chemistry Group
Kwame Nkrumah University of Science and Technology
Kumasi-Ghana
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Dynamical matrix file
1 2 0 1.8897259 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Basis vectors
10.000000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000
0.000000000 0.000000000 10.000000000
1 'O ' 14577.639208663566
1 1 5.6148628280 5.0000000000 5.0000000000
2 1 4.3851371720 5.0000000000 5.0000000000
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
1.44344003 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.02156911 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.02156911 0.00000000
1 2
-1.47144932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.01791142 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.01791142 0.00000000
2 1
-1.47144932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.01791142 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.01791142 0.00000000
2 2
1.44344003 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.02156911 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.02156911 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -5.414355 [THz] = -180.603437 [cm-1]
( -0.015158 0.000000 0.706944 0.000000 -0.000019 0.000000 )
( -0.015158 0.000000 0.706944 0.000000 0.000019 0.000000 )
omega( 2) = -5.414123 [THz] = -180.595709 [cm-1]
( 0.000000 0.000000 -0.000024 0.000000 -0.707107 0.000000 )
( -0.000000 0.000000 0.000024 0.000000 -0.707107 0.000000 )
omega( 3) = -4.559778 [THz] = -152.097814 [cm-1]
( 0.706940 0.000000 0.015158 0.000000 0.002335 0.000000 )
( 0.706940 0.000000 0.015158 0.000000 -0.002335 0.000000 )
omega( 4) = -1.647943 [THz] = -54.969457 [cm-1]
( -0.002335 0.000000 -0.000031 0.000000 0.707103 0.000000 )
( -0.002335 0.000000 -0.000031 0.000000 -0.707103 0.000000 )
omega( 5) = -1.647825 [THz] = -54.965527 [cm-1]
( 0.000000 0.000000 0.707107 0.000000 -0.000024 0.000000 )
( -0.000000 0.000000 -0.707107 0.000000 -0.000024 0.000000 )
omega( 6) = 46.520296 [THz] = 1551.750060 [cm-1]
( -0.707107 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.707107 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
**************************************************************************
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phonons of O2 at gamma
&inputph
tr2_ph=1.0d-14,
prefix='Oxygen',
amass(1)=15.994 ,,
outdir='./tmp'
fildyn='O.dynG',
trans= .true.
/
0.000000 0.000000 0.000000
-------------- next part --------------
Program PHONON v.5.0.2 (svn rev. 9392) starts on 12Nov2014 at 18: 1:42
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
Serial version
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 PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 7129 4537 1129 450991 230389 28671
negative rho (up, down): 0.973E-02 0.508E-02
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 6748.3321 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 1.88973 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) = ( 10.0000 0.0000 0.0000 )
a(2) = ( 0.0000 10.0000 0.0000 )
a(3) = ( 0.0000 0.0000 10.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.1000 0.0000 0.0000 )
b(2) = ( 0.0000 0.1000 0.0000 )
b(3) = ( 0.0000 0.0000 0.1000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 O 15.9940 tau( 1) = ( 5.61486 5.00000 5.00000 )
2 O 15.9940 tau( 2) = ( 4.38514 5.00000 5.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 22.6140 ( 450991 G-vectors) FFT grid: ( 96, 96, 96)
G cutoff = 14.4730 ( 230389 G-vectors) smooth grid: ( 80, 80, 80)
number of k points= 2 Fermi-Dirac smearing, width (Ry)= 0.0030
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
PseudoPot. # 1 for O read from file:
/home/mmc13/albert/pseudo/O.pbe-van_ak.UPF
MD5 check sum: b3bd5b423a8218f475a9b6107bb6a37c
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
k=gamma and q=gamma tricks are used
Atomic displacements:
There are 6 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 - Calculated using symmetry
Representation 5 1 modes - Calculated using symmetry
Representation 6 1 modes - Calculated using symmetry
Alpha used in Ewald sum = 2.5000
PHONON : 1m28.03s CPU 1m31.14s WALL
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.1987E+07 0.4736E+02
iter # 1 total cpu time : 114.1 secs av.it.: 7.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.854E-06
Pert. # 1: Fermi energy shift (Ry) = 0.4122E+05 -0.3551E+02
iter # 2 total cpu time : 137.0 secs av.it.: 12.0
thresh= 0.924E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.393E-06
Pert. # 1: Fermi energy shift (Ry) = 0.5513E+05 0.9551E+02
iter # 3 total cpu time : 159.1 secs av.it.: 12.5
thresh= 0.627E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.715E-06
Pert. # 1: Fermi energy shift (Ry) = 0.6486E+05 0.1115E+02
iter # 4 total cpu time : 180.7 secs av.it.: 11.5
thresh= 0.845E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.686E-08
Pert. # 1: Fermi energy shift (Ry) = 0.4876E+05 0.1437E+02
iter # 5 total cpu time : 202.8 secs av.it.: 12.0
thresh= 0.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-09
Pert. # 1: Fermi energy shift (Ry) = 0.4673E+05 0.1506E+02
iter # 6 total cpu time : 224.7 secs av.it.: 12.0
thresh= 0.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.603E-11
Pert. # 1: Fermi energy shift (Ry) = 0.4666E+05 0.1528E+02
iter # 7 total cpu time : 246.2 secs av.it.: 11.5
thresh= 0.246E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-12
Pert. # 1: Fermi energy shift (Ry) = 0.4664E+05 0.1532E+02
iter # 8 total cpu time : 267.1 secs av.it.: 12.5
thresh= 0.404E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.1044E+03 0.4899E+02
iter # 1 total cpu time : 290.1 secs av.it.: 7.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.579E-06
Pert. # 1: Fermi energy shift (Ry) = 0.3000E+03 -0.2682E+03
iter # 2 total cpu time : 312.0 secs av.it.: 12.0
thresh= 0.761E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06
Pert. # 1: Fermi energy shift (Ry) = 0.4817E+03 -0.7744E+02
iter # 3 total cpu time : 333.6 secs av.it.: 11.0
thresh= 0.334E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-08
Pert. # 1: Fermi energy shift (Ry) = 0.6870E+02 0.1400E+02
iter # 4 total cpu time : 356.3 secs av.it.: 12.0
thresh= 0.663E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-11
Pert. # 1: Fermi energy shift (Ry) = 0.9454E+02 0.2459E+02
iter # 5 total cpu time : 376.9 secs av.it.: 11.0
thresh= 0.235E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.683E-12
Pert. # 1: Fermi energy shift (Ry) = 0.9356E+02 0.2434E+02
iter # 6 total cpu time : 398.9 secs av.it.: 12.5
thresh= 0.826E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -0.8739E+02 -0.4907E+02
iter # 1 total cpu time : 421.0 secs av.it.: 7.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.579E-06
Pert. # 1: Fermi energy shift (Ry) = 0.7869E+02 -0.4301E+03
iter # 2 total cpu time : 442.5 secs av.it.: 12.0
thresh= 0.761E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06
Pert. # 1: Fermi energy shift (Ry) = -0.1904E+03 -0.2528E+03
iter # 3 total cpu time : 463.3 secs av.it.: 11.0
thresh= 0.334E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-08
Pert. # 1: Fermi energy shift (Ry) = -0.6708E+02 0.2261E+02
iter # 4 total cpu time : 485.8 secs av.it.: 12.0
thresh= 0.663E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-11
Pert. # 1: Fermi energy shift (Ry) = -0.8334E+02 0.4903E+01
iter # 5 total cpu time : 507.2 secs av.it.: 11.0
thresh= 0.235E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.683E-12
Pert. # 1: Fermi energy shift (Ry) = -0.8307E+02 0.5923E+01
iter # 6 total cpu time : 529.2 secs av.it.: 12.5
thresh= 0.826E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E-14
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) = -5.414355 [THz] = -180.603437 [cm-1]
omega( 2) = -5.414123 [THz] = -180.595709 [cm-1]
omega( 3) = -4.559778 [THz] = -152.097814 [cm-1]
omega( 4) = -1.647943 [THz] = -54.969457 [cm-1]
omega( 5) = -1.647825 [THz] = -54.965527 [cm-1]
omega( 6) = 46.520296 [THz] = 1551.750060 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
omega( 1 - 1) = -180.6 [cm-1] --> ?
omega( 2 - 2) = -180.6 [cm-1] --> ?
omega( 3 - 3) = -152.1 [cm-1] --> ?
omega( 4 - 4) = -55.0 [cm-1] --> ?
omega( 5 - 5) = -55.0 [cm-1] --> ?
omega( 6 - 6) = 1551.8 [cm-1] --> A_1g X_1 M_1 R
PHONON : 8m24.28s CPU 8m50.53s WALL
INITIALIZATION:
phq_setup : 11.34s CPU 11.43s WALL ( 1 calls)
phq_init : 70.62s CPU 73.42s WALL ( 1 calls)
phq_init : 70.62s CPU 73.42s WALL ( 1 calls)
init_vloc : 0.08s CPU 0.08s WALL ( 1 calls)
init_us_1 : 0.19s CPU 0.19s WALL ( 1 calls)
newd : 1.43s CPU 1.45s WALL ( 1 calls)
dvanqq : 24.71s CPU 24.79s WALL ( 1 calls)
drho : 24.08s CPU 25.10s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 2.93s CPU 3.01s WALL ( 1 calls)
phqscf : 416.25s CPU 439.26s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.04s WALL ( 1 calls)
phqscf : 416.25s CPU 439.26s WALL ( 1 calls)
solve_linter : 414.09s CPU 436.54s WALL ( 3 calls)
drhodv : 2.13s CPU 2.18s WALL ( 3 calls)
dynmat0 : 2.93s CPU 3.01s WALL ( 1 calls)
dynmat_us : 2.46s CPU 2.50s WALL ( 1 calls)
d2ionq : 0.46s CPU 0.48s WALL ( 1 calls)
dynmat_us : 2.46s CPU 2.50s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 416.25s CPU 439.26s WALL ( 1 calls)
solve_linter : 414.09s CPU 436.54s WALL ( 3 calls)
solve_linter : 414.09s CPU 436.54s WALL ( 3 calls)
dvqpsi_us : 5.85s CPU 5.89s WALL ( 6 calls)
ortho : 4.39s CPU 4.42s WALL ( 40 calls)
cgsolve : 203.55s CPU 204.63s WALL ( 40 calls)
incdrhoscf : 14.52s CPU 14.59s WALL ( 40 calls)
addusddens : 63.46s CPU 65.31s WALL ( 26 calls)
vpsifft : 10.45s CPU 10.51s WALL ( 34 calls)
dv_of_drho : 57.09s CPU 61.12s WALL ( 20 calls)
mix_pot : 5.94s CPU 15.17s WALL ( 20 calls)
ef_shift : 5.69s CPU 5.84s WALL ( 23 calls)
localdos : 9.07s CPU 9.38s WALL ( 3 calls)
newdq : 38.82s CPU 40.03s WALL ( 20 calls)
adddvscf : 1.30s CPU 1.30s WALL ( 34 calls)
drhodvus : 0.29s CPU 2.57s WALL ( 3 calls)
dvqpsi_us : 5.85s CPU 5.89s WALL ( 6 calls)
dvqpsi_us_on : 0.47s CPU 0.47s WALL ( 6 calls)
cgsolve : 203.55s CPU 204.63s WALL ( 40 calls)
ch_psi : 197.43s CPU 198.47s WALL ( 591 calls)
ch_psi : 197.43s CPU 198.47s WALL ( 591 calls)
h_psiq : 173.37s CPU 174.30s WALL ( 591 calls)
last : 22.62s CPU 22.72s WALL ( 591 calls)
h_psiq : 173.37s CPU 174.30s WALL ( 591 calls)
firstfft : 73.79s CPU 74.19s WALL ( 2778 calls)
secondfft : 61.67s CPU 61.99s WALL ( 2778 calls)
add_vuspsi : 7.25s CPU 7.29s WALL ( 591 calls)
incdrhoscf : 14.52s CPU 14.59s WALL ( 40 calls)
addusdbec : 1.90s CPU 1.90s WALL ( 52 calls)
drhodvus : 0.29s CPU 2.57s WALL ( 3 calls)
General routines
calbec : 18.67s CPU 18.76s WALL ( 1324 calls)
fft : 47.13s CPU 47.34s WALL ( 727 calls)
ffts : 5.53s CPU 5.59s WALL ( 166 calls)
fftw : 131.57s CPU 132.23s WALL ( 6740 calls)
cinterpolate : 11.77s CPU 11.93s WALL ( 98 calls)
davcio : 0.01s CPU 12.48s WALL ( 372 calls)
write_rec : 0.14s CPU 1.89s WALL ( 23 calls)
PHONON : 8m24.28s CPU 8m50.53s WALL
This run was terminated on: 18:10:33 12Nov2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&CONTROL
title = 'Oxygen' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = '/home/mmc13/albert/pseudo' ,
prefix = 'Oxygen',
tstress = .true. ,
tprnfor = .true. ,
nstep = 1000
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897259,
nat = 2,
ntyp = 1 ,
ecutwfc = 40,
ecutrho = 250,
occupations ='smearing',
smearing ='fermi-dirac',
degauss = 0.003,
nbnd = 16 ,
nspin = 2 ,
starting_magnetization = 0.5
/
&ELECTRONS
conv_thr = 1.0D-8
mixing_beta = 0.5,
startingwfc = 'atomic+random'
/
&IONS
/
ATOMIC_SPECIES
O 15.9940 O.pbe-van_ak.UPF
ATOMIC_POSITIONS (alat)
O 5.614862828 5.000000000 5.000000000
O 4.385137172 5.000000000 5.000000000
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS (alat)
10.0000 0.0000 0.0000
0.0000 10.0000 0.0000
0.0000 0.0000 10.0000
-------------- next part --------------
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 12Nov2014 at 17:53:43
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
Serial version
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
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 7129 4537 1129 450991 230389 28671
Title:
Oxygen
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 6748.3321 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 1.889726 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) = ( 10.000000 0.000000 0.000000 )
a(2) = ( 0.000000 10.000000 0.000000 )
a(3) = ( 0.000000 0.000000 10.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.100000 0.000000 0.000000 )
b(2) = ( 0.000000 0.100000 0.000000 )
b(3) = ( 0.000000 0.000000 0.100000 )
PseudoPot. # 1 for O read from file:
/home/mmc13/albert/pseudo/O.pbe-van_ak.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
O 6.00 15.99400 O ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.500
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 5.6148628 5.0000000 5.0000000 )
2 O tau( 2) = ( 4.3851372 5.0000000 5.0000000 )
number of k points= 2 Fermi-Dirac smearing, width (Ry)= 0.0030
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 450991 G-vectors FFT dimensions: ( 96, 96, 96)
Smooth grid: 230389 G-vectors FFT dimensions: ( 80, 80, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7.00 Mb ( 28671, 16)
NL pseudopotentials 7.00 Mb ( 28671, 16)
Each V/rho on FFT grid 27.00 Mb ( 884736, 2)
Each G-vector array 3.44 Mb ( 450991)
G-vector shells 0.01 Mb ( 1888)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 28.00 Mb ( 28671, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 16)
Arrays for rho mixing 108.00 Mb ( 884736, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.006936
Check: negative starting charge=(component2): -0.002312
starting charge 12.00000, renormalised to 12.00000
negative rho (up, down): 0.694E-02 0.231E-02
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 10.0 secs
per-process dynamical memory: 242.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
negative rho (up, down): 0.130E-02 0.115E-02
total cpu time spent up to now is 36.5 secs
total energy = -63.79562453 Ry
Harris-Foulkes estimate = -63.62176698 Ry
estimated scf accuracy < 0.19269154 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.10 Bohr mag/cell
iteration # 2 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.61E-03, avg # of iterations = 1.0
negative rho (up, down): 0.676E-02 0.332E-02
total cpu time spent up to now is 51.7 secs
total energy = -63.86576253 Ry
Harris-Foulkes estimate = -63.80226653 Ry
estimated scf accuracy < 0.04437460 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 3 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 4.0
negative rho (up, down): 0.805E-02 0.410E-02
total cpu time spent up to now is 68.1 secs
total energy = -63.87084469 Ry
Harris-Foulkes estimate = -63.86963024 Ry
estimated scf accuracy < 0.00157739 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 4 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.31E-05, avg # of iterations = 13.0
negative rho (up, down): 0.878E-02 0.456E-02
total cpu time spent up to now is 90.7 secs
total energy = -63.87115375 Ry
Harris-Foulkes estimate = -63.87109447 Ry
estimated scf accuracy < 0.00015175 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 5 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 8.0
negative rho (up, down): 0.922E-02 0.481E-02
total cpu time spent up to now is 108.4 secs
total energy = -63.87120525 Ry
Harris-Foulkes estimate = -63.87119078 Ry
estimated scf accuracy < 0.00000922 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 6 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.68E-08, avg # of iterations = 2.5
negative rho (up, down): 0.946E-02 0.494E-02
total cpu time spent up to now is 124.7 secs
total energy = -63.87121085 Ry
Harris-Foulkes estimate = -63.87120841 Ry
estimated scf accuracy < 0.00000304 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 7 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.53E-08, avg # of iterations = 2.5
negative rho (up, down): 0.959E-02 0.501E-02
total cpu time spent up to now is 141.1 secs
total energy = -63.87121218 Ry
Harris-Foulkes estimate = -63.87121179 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 8 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.02E-10, avg # of iterations = 2.0
negative rho (up, down): 0.973E-02 0.508E-02
total cpu time spent up to now is 156.5 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 28671 PWs) bands (ev):
-32.4825 -20.5049 -13.2940 -13.2386 -13.2386 -6.8705 -6.8705 -0.6667
0.6268 0.7825 0.7825 0.8027 0.8960 0.8972 1.8267 2.1952
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 28671 PWs) bands (ev):
-31.2215 -18.6574 -12.3173 -11.2406 -11.2406 -4.3832 -4.3832 -0.5614
0.8182 0.8993 0.8994 0.9051 0.9694 1.0030 2.0946 2.3232
the Fermi energy is -5.7910 ev
! total energy = -63.87121224 Ry
Harris-Foulkes estimate = -63.87121221 Ry
estimated scf accuracy < 8.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -123.09764292 Ry
hartree contribution = 63.37683401 Ry
xc contribution = -13.63629345 Ry
ewald contribution = 9.48589011 Ry
smearing contrib. (-TS) = -0.00000000 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00059781 -0.00000000 0.00000000
atom 2 type 1 force = 0.00059781 0.00000000 0.00000000
Total force = 0.000845 Total SCF correction = 0.000409
SCF correction compared to forces is large: reduce conv_thr to get better values
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.67
-0.00000472 0.00000000 0.00000000 -0.69 0.00 0.00
0.00000000 -0.00000444 0.00000000 0.00 -0.65 0.00
0.00000000 0.00000000 -0.00000444 0.00 0.00 -0.65
Writing output data file Oxygen.save
init_run : 9.66s CPU 9.92s WALL ( 1 calls)
electrons : 143.73s CPU 146.45s WALL ( 1 calls)
forces : 5.71s CPU 5.77s WALL ( 1 calls)
stress : 18.89s CPU 19.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.25s CPU 2.28s WALL ( 1 calls)
potinit : 4.50s CPU 4.63s WALL ( 1 calls)
Called by electrons:
c_bands : 62.35s CPU 63.55s WALL ( 8 calls)
sum_band : 29.74s CPU 30.22s WALL ( 8 calls)
v_of_rho : 33.46s CPU 34.05s WALL ( 9 calls)
newd : 16.77s CPU 17.02s WALL ( 9 calls)
mix_rho : 3.80s CPU 3.90s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.77s CPU 0.78s WALL ( 38 calls)
cegterg : 61.56s CPU 62.55s WALL ( 16 calls)
Called by *egterg:
h_psi : 47.20s CPU 47.41s WALL ( 102 calls)
s_psi : 1.83s CPU 1.84s WALL ( 102 calls)
g_psi : 0.42s CPU 0.42s WALL ( 84 calls)
cdiaghg : 0.14s CPU 0.14s WALL ( 100 calls)
Called by h_psi:
add_vuspsi : 1.79s CPU 1.80s WALL ( 102 calls)
General routines
calbec : 2.51s CPU 2.52s WALL ( 122 calls)
fft : 17.75s CPU 17.82s WALL ( 282 calls)
ffts : 1.13s CPU 1.13s WALL ( 34 calls)
fftw : 36.10s CPU 36.26s WALL ( 1896 calls)
interpolate : 4.13s CPU 4.18s WALL ( 34 calls)
davcio : 0.00s CPU 0.35s WALL ( 54 calls)
PWSCF : 2m58.22s CPU 3m 1.53s WALL
This run was terminated on: 17:56:45 12Nov2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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