mirror of https://gitlab.com/QEF/q-e.git
872 lines
31 KiB
Plaintext
872 lines
31 KiB
Plaintext
|
|
Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on 5Dec2017 at 22:48:56
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Serial version
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
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 N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 1369 1369 349 38401 38401 4801
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 12.0000 a.u.
|
|
unit-cell volume = 1728.0000 (a.u.)^3
|
|
number of atoms/cell = 5
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
convergence threshold = 1.0E-07
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
nstep = 50
|
|
|
|
Assuming isolated system, Martyna-Tuckerman method
|
|
|
|
|
|
celldm(1)= 12.000000 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 N read from file:
|
|
/home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
|
|
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for H read from file:
|
|
/home/giannozz/trunk/espresso/pseudo/H.pbe-kjpaw.UPF
|
|
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
|
|
Pseudo is Projector augmented-wave, Zval = 1.0
|
|
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 929 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
N 5.00 1.00000 N ( 1.00)
|
|
H 1.00 1.00000 H ( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
|
|
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
|
|
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
|
|
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
|
|
|
|
Estimated max dynamical RAM per process > 33.22 MB
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.000542
|
|
|
|
starting charge 8.99996, renormalised to 8.00000
|
|
|
|
negative rho (up, down): 4.822E-04 0.000E+00
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.111E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -31.57695851 Ry
|
|
Harris-Foulkes estimate = -33.30284118 Ry
|
|
estimated scf accuracy < 2.34289398 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.779E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -32.20709529 Ry
|
|
Harris-Foulkes estimate = -32.59490336 Ry
|
|
estimated scf accuracy < 0.73212995 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.15E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.266E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -32.34001777 Ry
|
|
Harris-Foulkes estimate = -32.34672860 Ry
|
|
estimated scf accuracy < 0.01300493 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-04, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 1.044E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -32.34428091 Ry
|
|
Harris-Foulkes estimate = -32.34504157 Ry
|
|
estimated scf accuracy < 0.00163970 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.081E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -32.34435726 Ry
|
|
Harris-Foulkes estimate = -32.34436948 Ry
|
|
estimated scf accuracy < 0.00002886 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.61E-07, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 1.091E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -32.34436840 Ry
|
|
Harris-Foulkes estimate = -32.34438431 Ry
|
|
estimated scf accuracy < 0.00003706 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.61E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.091E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -32.34437177 Ry
|
|
Harris-Foulkes estimate = -32.34437186 Ry
|
|
estimated scf accuracy < 0.00000045 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.66E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.091E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-33.6496 -22.3919 -22.3919 -22.3919 -7.0410 -3.7177 -3.7177 -3.7177
|
|
|
|
highest occupied, lowest unoccupied level (ev): -22.3919 -7.0410
|
|
|
|
! total energy = -32.34437204 Ry
|
|
Harris-Foulkes estimate = -32.34437208 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
total all-electron energy = -113.643173 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -82.06686425 Ry
|
|
hartree contribution = 38.91703901 Ry
|
|
xc contribution = -8.21266386 Ry
|
|
ewald contribution = 27.33665144 Ry
|
|
one-center paw contrib. = -8.31853438 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
negative rho (up, down): 1.091E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.15457364 0.15457364 0.15457364
|
|
atom 3 type 2 force = -0.15457364 -0.15457364 0.15457364
|
|
atom 4 type 2 force = -0.15457364 0.15457364 -0.15457364
|
|
atom 5 type 2 force = 0.15457364 -0.15457364 -0.15457364
|
|
|
|
Total force = 0.535459 Total SCF correction = 0.000138
|
|
|
|
BFGS Geometry Optimization
|
|
|
|
number of scf cycles = 1
|
|
number of bfgs steps = 0
|
|
|
|
energy new = -32.3443720434 Ry
|
|
|
|
new trust radius = 0.2677293961 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.154573639 1.154573639 1.154573639
|
|
H -1.154573639 -1.154573639 1.154573639
|
|
H -1.154573639 1.154573639 -1.154573639
|
|
H 1.154573639 -1.154573639 -1.154573639
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.000542
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000592
|
|
|
|
negative rho (up, down): 4.465E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 13.0
|
|
|
|
negative rho (up, down): 5.604E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.5 secs
|
|
|
|
total energy = -32.40858339 Ry
|
|
Harris-Foulkes estimate = -32.47321777 Ry
|
|
estimated scf accuracy < 0.10053878 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 6.004E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -32.43449921 Ry
|
|
Harris-Foulkes estimate = -32.46769906 Ry
|
|
estimated scf accuracy < 0.06689062 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.36E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.206E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -32.44749827 Ry
|
|
Harris-Foulkes estimate = -32.44741407 Ry
|
|
estimated scf accuracy < 0.00030740 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.84E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.205E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
total energy = -32.44777934 Ry
|
|
Harris-Foulkes estimate = -32.44778967 Ry
|
|
estimated scf accuracy < 0.00005521 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.90E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.224E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.2 secs
|
|
|
|
total energy = -32.44777248 Ry
|
|
Harris-Foulkes estimate = -32.44778205 Ry
|
|
estimated scf accuracy < 0.00002146 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.68E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.209E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
total energy = -32.44777767 Ry
|
|
Harris-Foulkes estimate = -32.44777965 Ry
|
|
estimated scf accuracy < 0.00000463 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.79E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.202E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
total energy = -32.44777827 Ry
|
|
Harris-Foulkes estimate = -32.44777831 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.201E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.2273 -20.5654 -20.5654 -20.5654 -7.5142 -4.7342 -4.7342 -4.7342
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.5654 -7.5142
|
|
|
|
! total energy = -32.44777832 Ry
|
|
Harris-Foulkes estimate = -32.44777833 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total all-electron energy = -113.746580 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -76.46088900 Ry
|
|
hartree contribution = 36.38619664 Ry
|
|
xc contribution = -7.74765622 Ry
|
|
ewald contribution = 23.67683664 Ry
|
|
one-center paw contrib. = -8.30226639 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
negative rho (up, down): 7.201E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.01937942 -0.01937942 -0.01937942
|
|
atom 3 type 2 force = 0.01937942 0.01937942 -0.01937942
|
|
atom 4 type 2 force = 0.01937942 -0.01937942 0.01937942
|
|
atom 5 type 2 force = -0.01937942 0.01937942 0.01937942
|
|
|
|
Total force = 0.067132 Total SCF correction = 0.000063
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -32.3443720434 Ry
|
|
energy new = -32.4477783229 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0298266693 bohr
|
|
new conv_thr = 0.0000000194 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.137353203 1.137353203 1.137353203
|
|
H -1.137353203 -1.137353203 1.137353203
|
|
H -1.137353203 1.137353203 -1.137353203
|
|
H 1.137353203 -1.137353203 -1.137353203
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.000592
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000600
|
|
|
|
negative rho (up, down): 8.122E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 15.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 7.763E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
total energy = -32.45016819 Ry
|
|
Harris-Foulkes estimate = -32.45062893 Ry
|
|
estimated scf accuracy < 0.00077953 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.74E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.711E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -32.45036021 Ry
|
|
Harris-Foulkes estimate = -32.45058894 Ry
|
|
estimated scf accuracy < 0.00045495 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.69E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.637E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 17.5 secs
|
|
|
|
total energy = -32.45045353 Ry
|
|
Harris-Foulkes estimate = -32.45045249 Ry
|
|
estimated scf accuracy < 0.00000368 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.60E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.637E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.1 secs
|
|
|
|
total energy = -32.45045437 Ry
|
|
Harris-Foulkes estimate = -32.45045439 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.635E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
total energy = -32.45045441 Ry
|
|
Harris-Foulkes estimate = -32.45045441 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.634E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.4759 -20.7553 -20.7553 -20.7553 -7.4430 -4.6059 -4.6059 -4.6059
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7553 -7.4430
|
|
|
|
! total energy = -32.45045440 Ry
|
|
Harris-Foulkes estimate = -32.45045441 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
total all-electron energy = -113.749256 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.02981359 Ry
|
|
hartree contribution = 36.64168322 Ry
|
|
xc contribution = -7.79409246 Ry
|
|
ewald contribution = 24.03532285 Ry
|
|
one-center paw contrib. = -8.30355443 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 7.634E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00631807 -0.00631807 -0.00631807
|
|
atom 3 type 2 force = 0.00631807 0.00631807 -0.00631807
|
|
atom 4 type 2 force = 0.00631807 -0.00631807 0.00631807
|
|
atom 5 type 2 force = -0.00631807 0.00631807 0.00631807
|
|
|
|
Total force = 0.021886 Total SCF correction = 0.000025
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4477783229 Ry
|
|
energy new = -32.4504544050 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0144278250 bohr
|
|
new conv_thr = 0.0000000063 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129023295 1.129023295 1.129023295
|
|
H -1.129023295 -1.129023295 1.129023295
|
|
H -1.129023295 1.129023295 -1.129023295
|
|
H 1.129023295 -1.129023295 -1.129023295
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.000600
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000602
|
|
|
|
negative rho (up, down): 8.089E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.942E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.4 secs
|
|
|
|
total energy = -32.45068208 Ry
|
|
Harris-Foulkes estimate = -32.45079172 Ry
|
|
estimated scf accuracy < 0.00018723 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.34E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.918E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.1 secs
|
|
|
|
total energy = -32.45072843 Ry
|
|
Harris-Foulkes estimate = -32.45078037 Ry
|
|
estimated scf accuracy < 0.00010250 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.884E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 22.7 secs
|
|
|
|
total energy = -32.45074971 Ry
|
|
Harris-Foulkes estimate = -32.45074947 Ry
|
|
estimated scf accuracy < 0.00000088 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.884E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 23.4 secs
|
|
|
|
total energy = -32.45074993 Ry
|
|
Harris-Foulkes estimate = -32.45074993 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.882E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 24.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5977 -20.8479 -20.8479 -20.8479 -7.4120 -4.5444 -4.5444 -4.5444
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8479 -7.4120
|
|
|
|
! total energy = -32.45074994 Ry
|
|
Harris-Foulkes estimate = -32.45074994 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
total all-electron energy = -113.749551 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.30935928 Ry
|
|
hartree contribution = 36.76709777 Ry
|
|
xc contribution = -7.81693637 Ry
|
|
ewald contribution = 24.21265493 Ry
|
|
one-center paw contrib. = -8.30420700 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 7.882E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00045037 0.00045037 0.00045037
|
|
atom 3 type 2 force = -0.00045037 -0.00045037 0.00045037
|
|
atom 4 type 2 force = -0.00045037 0.00045037 -0.00045037
|
|
atom 5 type 2 force = 0.00045037 -0.00045037 -0.00045037
|
|
|
|
Total force = 0.001560 Total SCF correction = 0.000012
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4504544050 Ry
|
|
energy new = -32.4507499390 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0009600228 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129577564 1.129577564 1.129577564
|
|
H -1.129577564 -1.129577564 1.129577564
|
|
H -1.129577564 1.129577564 -1.129577564
|
|
H 1.129577564 -1.129577564 -1.129577564
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.000602
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000602
|
|
|
|
negative rho (up, down): 7.853E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.862E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.1 secs
|
|
|
|
total energy = -32.45075107 Ry
|
|
Harris-Foulkes estimate = -32.45075183 Ry
|
|
estimated scf accuracy < 0.00000092 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.863E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 26.7 secs
|
|
|
|
total energy = -32.45075130 Ry
|
|
Harris-Foulkes estimate = -32.45075156 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.18E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.4 secs
|
|
|
|
total energy = -32.45075141 Ry
|
|
Harris-Foulkes estimate = -32.45075141 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.26E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 28.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5898 -20.8420 -20.8420 -20.8420 -7.4142 -4.5487 -4.5487 -4.5487
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8420 -7.4142
|
|
|
|
! total energy = -32.45075141 Ry
|
|
Harris-Foulkes estimate = -32.45075141 Ry
|
|
estimated scf accuracy < 5.3E-11 Ry
|
|
|
|
total all-electron energy = -113.749553 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.29055488 Ry
|
|
hartree contribution = 36.75857519 Ry
|
|
xc contribution = -7.81538696 Ry
|
|
ewald contribution = 24.20077409 Ry
|
|
one-center paw contrib. = -8.30415884 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000622 -0.00000622 -0.00000622
|
|
atom 3 type 2 force = 0.00000622 0.00000622 -0.00000622
|
|
atom 4 type 2 force = 0.00000622 -0.00000622 0.00000622
|
|
atom 5 type 2 force = -0.00000622 0.00000622 0.00000622
|
|
|
|
Total force = 0.000022 Total SCF correction = 0.000001
|
|
|
|
bfgs converged in 5 scf cycles and 4 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -32.4507514078 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129577564 1.129577564 1.129577564
|
|
H -1.129577564 -1.129577564 1.129577564
|
|
H -1.129577564 1.129577564 -1.129577564
|
|
H 1.129577564 -1.129577564 -1.129577564
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
|
|
init_run : 1.22s CPU 1.31s WALL ( 1 calls)
|
|
electrons : 20.66s CPU 20.75s WALL ( 5 calls)
|
|
update_pot : 2.52s CPU 2.52s WALL ( 4 calls)
|
|
forces : 2.04s CPU 2.04s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.65s CPU 0.73s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.39s CPU 1.48s WALL ( 32 calls)
|
|
sum_band : 0.97s CPU 0.98s WALL ( 32 calls)
|
|
v_of_rho : 11.13s CPU 11.20s WALL ( 36 calls)
|
|
newd : 0.53s CPU 0.54s WALL ( 36 calls)
|
|
PAW_pot : 10.20s CPU 10.20s WALL ( 40 calls)
|
|
mix_rho : 0.14s CPU 0.14s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.08s CPU 0.06s WALL ( 69 calls)
|
|
regterg : 1.34s CPU 1.43s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
addusdens : 0.62s CPU 0.62s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.18s CPU 1.20s WALL ( 116 calls)
|
|
s_psi : 0.02s CPU 0.02s WALL ( 116 calls)
|
|
g_psi : 0.02s CPU 0.01s WALL ( 83 calls)
|
|
rdiaghg : 0.02s CPU 0.10s WALL ( 110 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.17s CPU 1.20s WALL ( 116 calls)
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 116 calls)
|
|
vloc_psi : 1.13s CPU 1.15s WALL ( 116 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 116 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.04s WALL ( 172 calls)
|
|
fft : 0.70s CPU 0.74s WALL ( 530 calls)
|
|
fftw : 1.19s CPU 1.21s WALL ( 916 calls)
|
|
|
|
|
|
PWSCF : 28.18s CPU 28.51s WALL
|
|
|
|
|
|
This run was terminated on: 22:49:24 5Dec2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|