mirror of https://gitlab.com/QEF/q-e.git
All tests updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8398 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
154428da81
commit
42a00ca4f5
File diff suppressed because it is too large
Load Diff
|
|
@ -10,6 +10,7 @@
|
|||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-6
|
||||
startingwfc='atomic'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 1.000 O.pbe-kjpaw.UPF
|
||||
|
|
|
|||
|
|
@ -1,33 +1,33 @@
|
|||
|
||||
Program PWSCF v.4.3b starts on 25Mar2011 at 7:46:20
|
||||
Program PWSCF v.4.99 starts on 6Jan2012 at 17:58:34
|
||||
|
||||
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/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
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 /home/giannozz/trunk/espresso/PW/tests/paw-atom.in
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
Stick Mesh
|
||||
----------
|
||||
nst = 1294, nstw = 325, nsts = 1294
|
||||
n.st n.stw n.sts n.g n.gw n.gs
|
||||
min 2587 649 2587 86907 10849 86907
|
||||
max 2587 649 2587 86907 10849 86907
|
||||
2587 649 2587 86907 10849 86907
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2587 2587 649 86907 86907 10849
|
||||
Tot 1294 1294 325
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 25.0000 a.u.
|
||||
lattice parameter (alat) = 25.0000 a.u.
|
||||
unit-cell volume = 3906.2500 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
|
|
@ -38,24 +38,25 @@
|
|||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 25.000000 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)
|
||||
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/a_0)
|
||||
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 O read from file O.pbe-paw_kj.UPF
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pbe-kjpaw.UPF
|
||||
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
|
|
@ -71,34 +72,35 @@
|
|||
atomic species valence mass pseudopotential
|
||||
O 6.00 1.00000 O( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
48 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
G cutoff = 1899.7722 ( 43454 G-vectors) FFT grid: ( 64, 64, 64)
|
||||
Dense grid: 43454 G-vectors FFT dimensions: ( 64, 64, 64)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6)
|
||||
NL pseudopotentials 0.66 Mb ( 5425, 8)
|
||||
Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6)
|
||||
NL pseudopotentials 0.66 Mb ( 5425, 8)
|
||||
Each V/rho on FFT grid 4.00 Mb ( 262144)
|
||||
Each G-vector array 0.33 Mb ( 43454)
|
||||
G-vector shells 0.00 Mb ( 636)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.99 Mb ( 5425, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Auxiliary wavefunctions 0.99 Mb ( 5425, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Arrays for rho mixing 32.00 Mb ( 262144, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
|
@ -109,9 +111,9 @@
|
|||
negative rho (up, down): 0.174E-02 0.000E+00
|
||||
Starting wfc are 4 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.43 secs
|
||||
total cpu time spent up to now is 1.3 secs
|
||||
|
||||
per-process dynamical memory: 38.0 Mb
|
||||
per-process dynamical memory: 43.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -127,7 +129,7 @@
|
|||
|
||||
negative rho (up, down): 0.167E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.72 secs
|
||||
total cpu time spent up to now is 2.2 secs
|
||||
|
||||
total energy = -41.12628421 Ry
|
||||
Harris-Foulkes estimate = -41.12628356 Ry
|
||||
|
|
@ -139,7 +141,7 @@
|
|||
|
||||
negative rho (up, down): 0.166E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.48 secs
|
||||
total cpu time spent up to now is 2.7 secs
|
||||
|
||||
total energy = -41.12628892 Ry
|
||||
Harris-Foulkes estimate = -41.12629004 Ry
|
||||
|
|
@ -151,7 +153,7 @@
|
|||
|
||||
negative rho (up, down): 0.165E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.09 secs
|
||||
total cpu time spent up to now is 3.2 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -179,37 +181,37 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.17s CPU 1.20s WALL ( 1 calls)
|
||||
electrons : 2.52s CPU 2.66s WALL ( 1 calls)
|
||||
init_run : 1.06s CPU 1.09s WALL ( 1 calls)
|
||||
electrons : 1.90s CPU 1.95s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.32s CPU 0.34s WALL ( 1 calls)
|
||||
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
potinit : 0.27s CPU 0.29s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.00s CPU 1.00s WALL ( 4 calls)
|
||||
sum_band : 0.40s CPU 0.40s WALL ( 4 calls)
|
||||
v_of_rho : 0.90s CPU 0.95s WALL ( 4 calls)
|
||||
newd : 0.19s CPU 0.19s WALL ( 4 calls)
|
||||
mix_rho : 0.05s CPU 0.06s WALL ( 4 calls)
|
||||
c_bands : 0.62s CPU 0.62s WALL ( 4 calls)
|
||||
sum_band : 0.32s CPU 0.31s WALL ( 4 calls)
|
||||
v_of_rho : 0.75s CPU 0.80s WALL ( 4 calls)
|
||||
newd : 0.16s CPU 0.16s WALL ( 4 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 9 calls)
|
||||
regterg : 0.98s CPU 0.98s WALL ( 4 calls)
|
||||
regterg : 0.60s CPU 0.60s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.94s CPU 0.94s WALL ( 34 calls)
|
||||
h_psi : 0.55s CPU 0.55s WALL ( 34 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 29 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 32 calls)
|
||||
g_psi : 0.02s CPU 0.01s WALL ( 29 calls)
|
||||
rdiaghg : 0.00s CPU 0.01s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU 0.00s WALL ( 34 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.02s WALL ( 38 calls)
|
||||
fft : 0.56s CPU 0.56s WALL ( 54 calls)
|
||||
fftw : 0.85s CPU 0.86s WALL ( 120 calls)
|
||||
calbec : 0.02s CPU 0.01s WALL ( 38 calls)
|
||||
fft : 0.32s CPU 0.31s WALL ( 54 calls)
|
||||
fftw : 0.42s CPU 0.42s WALL ( 120 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
|
||||
|
||||
|
|
@ -218,10 +220,10 @@
|
|||
PAW_ddot : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
|
||||
PWSCF : 3.99s CPU 4.19s WALL
|
||||
PWSCF : 3.21s CPU 3.32s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:46:24 25Mar2011
|
||||
This run was terminated on: 17:58:37 6Jan2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue