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Program PWSCF v.4.0cvs starts ...
Today is 23Nov2007 at 10:52:25
Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| oxygen PBE exchange-corr |
| z = 8. zv( 1) = 6. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -31.58351 Ry |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -0.66 |
| rinner = 0.7000 0.7000 0.7000 |
| new generation scheme: |
| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
| ibeta l epsilon rcut |
| 1 0 -1.76 1.20 |
| 2 0 -0.66 1.20 |
| 3 1 -1.76 1.20 |
| 4 1 -0.66 1.20 |
============================================================
============================================================
| pseudopotential report for atomic species: 2 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 2) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91772 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.5000 |
| new generation scheme: |
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
============================================================
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE (1434)
celldm(1)= 20.000000 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 a_0)
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/a_0)
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 ox read from file O_US.van
Pseudo is Ultrasoft, Zval = 6.0
Generated by Vanderbilt code, v. 7.3.2
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 = 0.700 0.700 0.700
PseudoPot. # 2 for hy read from file H_US.van
Pseudo is Ultrasoft, Zval = 1.0
Generated by Vanderbilt code, v. 7.3.2
Using radial grid of 399 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.500
atomic species valence mass pseudopotential
O 6.00 16.00000 ox( 1.00)
H 1.00 2.00000 hy( 1.00)
4 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 )
3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 1013.2118 ( 67522 G-vectors) FFT grid: ( 64, 64, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.52 Mb ( 8440, 4)
NL pseudopotentials 1.29 Mb ( 8440, 10)
Each V/rho on FFT grid 4.00 Mb ( 262144)
Each G-vector array 0.52 Mb ( 67522)
G-vector shells 0.01 Mb ( 847)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.03 Mb ( 8440, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 4)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.058528
starting charge 7.99998, renormalised to 8.00000
negative rho (up, down): 0.585E-01 0.000E+00
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 3.02 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.650E-01 0.000E+00
total cpu time spent up to now is 4.89 secs
total energy = -34.18434469 Ry
Harris-Foulkes estimate = -34.55111454 Ry
estimated scf accuracy < 0.50197953 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.27E-03, avg # of iterations = 3.0
negative rho (up, down): 0.586E-01 0.000E+00
total cpu time spent up to now is 6.87 secs
total energy = -34.28244103 Ry
Harris-Foulkes estimate = -34.53186540 Ry
estimated scf accuracy < 0.52314676 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.27E-03, avg # of iterations = 2.0
negative rho (up, down): 0.676E-01 0.000E+00
total cpu time spent up to now is 8.74 secs
total energy = -34.39195366 Ry
Harris-Foulkes estimate = -34.39517455 Ry
estimated scf accuracy < 0.00668117 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.35E-05, avg # of iterations = 2.0
negative rho (up, down): 0.661E-01 0.000E+00
total cpu time spent up to now is 10.62 secs
total energy = -34.39412440 Ry
Harris-Foulkes estimate = -34.39448398 Ry
estimated scf accuracy < 0.00100039 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 1.0
negative rho (up, down): 0.660E-01 0.000E+00
total cpu time spent up to now is 12.39 secs
total energy = -34.39412488 Ry
Harris-Foulkes estimate = -34.39417406 Ry
estimated scf accuracy < 0.00013505 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-06, avg # of iterations = 2.0
negative rho (up, down): 0.663E-01 0.000E+00
total cpu time spent up to now is 14.28 secs
total energy = -34.39414384 Ry
Harris-Foulkes estimate = -34.39414433 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.92E-08, avg # of iterations = 2.0
negative rho (up, down): 0.663E-01 0.000E+00
total cpu time spent up to now is 16.13 secs
total energy = -34.39414367 Ry
Harris-Foulkes estimate = -34.39414412 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-08, avg # of iterations = 1.0
negative rho (up, down): 0.663E-01 0.000E+00
total cpu time spent up to now is 17.78 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
-25.5027 -13.6164 -8.8902 -7.2061
! total energy = -34.39414367 Ry
Harris-Foulkes estimate = -34.39414373 Ry
estimated scf accuracy < 0.00000007 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.21475085 Ry
hartree contribution = 34.05228836 Ry
xc contribution = -8.48033067 Ry
ewald contribution = 5.24864950 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.10331473 -0.10331473 0.00000000
atom 2 type 2 force = 0.11199331 -0.00867858 0.00000000
atom 3 type 2 force = -0.00867858 0.11199331 0.00000000
Total force = 0.215832 Total SCF correction = 0.000128
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.85
0.00001433 -0.00000698 0.00000000 2.11 -1.03 0.00
-0.00000698 0.00001433 0.00000000 -1.03 2.11 0.00
0.00000000 0.00000000 -0.00001132 0.00 0.00 -1.66
Writing output data file pwscf.save
PWSCF : 20.92s CPU time, 22.55s wall time
init_run : 2.93s CPU
electrons : 14.76s CPU
forces : 0.66s CPU
stress : 2.34s CPU
electrons : 14.76s CPU
c_bands : 2.65s CPU ( 8 calls, 0.331 s avg)
sum_band : 2.86s CPU ( 8 calls, 0.357 s avg)
v_of_rho : 7.13s CPU ( 9 calls, 0.792 s avg)
v_h : 0.38s CPU ( 9 calls, 0.043 s avg)
v_xc : 6.75s CPU ( 9 calls, 0.750 s avg)
newd : 2.18s CPU ( 9 calls, 0.242 s avg)
mix_rho : 0.52s CPU ( 8 calls, 0.065 s avg)
c_bands : 2.65s CPU ( 8 calls, 0.331 s avg)
init_us_2 : 0.14s CPU ( 17 calls, 0.008 s avg)
cegterg : 2.52s CPU ( 8 calls, 0.315 s avg)
sum_band : 2.86s CPU ( 8 calls, 0.357 s avg)
becsum : 0.00s CPU ( 8 calls, 0.000 s avg)
addusdens : 1.73s CPU ( 8 calls, 0.217 s avg)
wfcrot : 0.16s CPU
cegterg : 2.52s CPU ( 8 calls, 0.315 s avg)
h_psi : 2.40s CPU ( 24 calls, 0.100 s avg)
g_psi : 0.03s CPU ( 15 calls, 0.002 s avg)
diaghg : 0.01s CPU ( 23 calls, 0.000 s avg)
update : 0.04s CPU ( 15 calls, 0.003 s avg)
last : 0.02s CPU ( 8 calls, 0.003 s avg)
h_psi : 2.40s CPU ( 24 calls, 0.100 s avg)
init : 0.01s CPU ( 24 calls, 0.000 s avg)
add_vuspsi : 0.05s CPU ( 24 calls, 0.002 s avg)
s_psi : 0.07s CPU ( 24 calls, 0.003 s avg)
General routines
ccalbec : 0.02s CPU ( 8 calls, 0.002 s avg)
cft3 : 3.84s CPU ( 116 calls, 0.033 s avg)
cft3s : 2.20s CPU ( 112 calls, 0.020 s avg)
davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
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