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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:57:36
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 342 342 86 9600 9600 1200
Max 343 343 88 9601 9601 1201
Sum 1369 1369 349 38401 38401 4801
bravais-lattice index = 1
lattice parameter (alat) = 10.3935 a.u.
unit-cell volume = 1122.7530 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 10.393490 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/home/pietro/espresso-svn/pseudo/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:
/home/pietro/espresso-svn/pseudo/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
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00794 H ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.1154700 0.1154700 0.1154700 )
3 H tau( 3) = ( 0.1154700 -0.1154700 -0.1154700 )
4 H tau( 4) = ( -0.1154700 -0.1154700 0.1154700 )
5 H tau( 5) = ( -0.1154700 0.1154700 -0.1154700 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 38401 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 6.05Mb
Estimated total allocated dynamical RAM > 24.21Mb
Initial potential from superposition of free atoms
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 6.754E-05 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 8.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.688E-05 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -15.72299284 Ry
Harris-Foulkes estimate = -16.24167544 Ry
estimated scf accuracy < 0.73970113 Ry
iteration # 2 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.25E-03, avg # of iterations = 2.0
negative rho (up, down): 1.126E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.90104188 Ry
Harris-Foulkes estimate = -16.05344036 Ry
estimated scf accuracy < 0.28472888 Ry
iteration # 3 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.56E-03, avg # of iterations = 2.0
negative rho (up, down): 2.632E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.95829851 Ry
Harris-Foulkes estimate = -15.96126239 Ry
estimated scf accuracy < 0.00609483 Ry
iteration # 4 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.62E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.96003305 Ry
Harris-Foulkes estimate = -15.96055139 Ry
estimated scf accuracy < 0.00112167 Ry
iteration # 5 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.96010994 Ry
Harris-Foulkes estimate = -15.96017876 Ry
estimated scf accuracy < 0.00016814 Ry
iteration # 6 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.96010977 Ry
Harris-Foulkes estimate = -15.96012796 Ry
estimated scf accuracy < 0.00002086 Ry
iteration # 7 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -15.96010994 Ry
Harris-Foulkes estimate = -15.96011051 Ry
estimated scf accuracy < 0.00000119 Ry
iteration # 8 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
-15.8470 -8.3286 -8.3286 -8.3286
highest occupied level (ev): -8.3286
! total energy = -15.96011028 Ry
Harris-Foulkes estimate = -15.96011056 Ry
estimated scf accuracy < 0.00000036 Ry
The total energy is the sum of the following terms:
one-electron contribution = -25.55950622 Ry
hartree contribution = 13.80091180 Ry
xc contribution = -6.15430396 Ry
ewald contribution = 1.95278810 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00282754 -0.00282754 -0.00282754
atom 3 type 2 force = -0.00282754 0.00282754 0.00282754
atom 4 type 2 force = 0.00282754 0.00282754 -0.00282754
atom 5 type 2 force = 0.00282754 -0.00282754 0.00282754
Total force = 0.009795 Total SCF correction = 0.000349
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -15.9601102806 Ry
new trust radius = 0.0048974469 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (alat)
C 0.000000000 0.000000000 0.000000000
H 0.115197951 0.115197951 0.115197951
H 0.115197951 -0.115197951 -0.115197951
H -0.115197951 -0.115197951 0.115197951
H -0.115197951 0.115197951 -0.115197951
Writing output data file ch4.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.249E-06 0.000E+00
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 12.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 3.403E-08 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -15.96016073 Ry
Harris-Foulkes estimate = -15.96018024 Ry
estimated scf accuracy < 0.00002950 Ry
iteration # 2 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.69E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -15.96016925 Ry
Harris-Foulkes estimate = -15.96017629 Ry
estimated scf accuracy < 0.00001361 Ry
iteration # 3 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
-15.8648 -8.3383 -8.3383 -8.3383
highest occupied level (ev): -8.3383
! total energy = -15.96017194 Ry
Harris-Foulkes estimate = -15.96017192 Ry
estimated scf accuracy < 0.00000006 Ry
The total energy is the sum of the following terms:
one-electron contribution = -25.63027657 Ry
hartree contribution = 13.83561793 Ry
xc contribution = -6.16077881 Ry
ewald contribution = 1.99526551 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00086600 -0.00086600 -0.00086600
atom 3 type 2 force = -0.00086600 0.00086600 0.00086600
atom 4 type 2 force = 0.00086600 0.00086600 -0.00086600
atom 5 type 2 force = 0.00086600 -0.00086600 0.00086600
Total force = 0.003000 Total SCF correction = 0.000045
bfgs converged in 2 scf cycles and 1 bfgs steps
(criteria: energy < 1.0E-04, force < 1.0E-03)
End of BFGS Geometry Optimization
Final energy = -15.9601719377 Ry
Begin final coordinates
ATOMIC_POSITIONS (alat)
C 0.000000000 0.000000000 0.000000000
H 0.115197951 0.115197951 0.115197951
H 0.115197951 -0.115197951 -0.115197951
H -0.115197951 -0.115197951 0.115197951
H -0.115197951 0.115197951 -0.115197951
End final coordinates
Writing output data file ch4.save
init_run : 0.11s CPU 0.15s WALL ( 1 calls)
electrons : 0.34s CPU 0.45s WALL ( 2 calls)
update_pot : 0.03s CPU 0.04s WALL ( 1 calls)
forces : 0.04s CPU 0.04s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.20s CPU 0.24s WALL ( 11 calls)
sum_band : 0.06s CPU 0.08s WALL ( 11 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls)
mix_rho : 0.02s CPU 0.04s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 23 calls)
cegterg : 0.20s CPU 0.23s WALL ( 11 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.18s CPU 0.21s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 23 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 33 calls)
Called by h_psi:
h_psi:pot : 0.18s CPU 0.21s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
vloc_psi : 0.18s CPU 0.21s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 43 calls)
fft : 0.06s CPU 0.06s WALL ( 55 calls)
fftw : 0.17s CPU 0.23s WALL ( 324 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.10s WALL ( 379 calls)
PWSCF : 0.68s CPU 0.88s WALL
This run was terminated on: 13:57:37 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
