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All tests updated 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8398 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2012-01-06 16:59:27 +00:00
parent 154428da81
commit 42a00ca4f5
4 changed files with 597 additions and 804 deletions
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587
PW/tests/cluster2.ref
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PW/tests/paw-atom.in
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@ -10,6 +10,7 @@
/ /
&electrons &electrons
conv_thr = 1.0d-6 conv_thr = 1.0d-6
startingwfc='atomic'
/ /
ATOMIC_SPECIES ATOMIC_SPECIES
O 1.000 O.pbe-kjpaw.UPF O 1.000 O.pbe-kjpaw.UPF

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PW/tests/paw-atom.ref
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@ -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 This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite 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 21 395502 (2009);
URL http://www.quantum-espresso.org", URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at 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: Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10 Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000 Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3 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 gamma-point specific algorithms are used
Stick Mesh G-vector sticks info
---------- --------------------
nst = 1294, nstw = 325, nsts = 1294 sticks: dense smooth PW G-vecs: dense smooth PW
n.st n.stw n.sts n.g n.gw n.gs Sum 2587 2587 649 86907 86907 10849
min 2587 649 2587 86907 10849 86907 Tot 1294 1294 325
max 2587 649 2587 86907 10849 86907
2587 649 2587 86907 10849 86907
bravais-lattice index = 2 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 unit-cell volume = 3906.2500 (a.u.)^3
number of atoms/cell = 1 number of atoms/cell = 1
number of atomic types = 1 number of atomic types = 1
@ -38,24 +38,25 @@
convergence threshold = 1.0E-06 convergence threshold = 1.0E-06
mixing beta = 0.7000 mixing beta = 0.7000
number of iterations used = 8 plain mixing 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 EXX-fraction = 0.00
celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 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(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 ) 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(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -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 MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution) Generated using "atomic" code by A. Dal Corso (espresso distribution)
@ -71,34 +72,35 @@
atomic species valence mass pseudopotential atomic species valence mass pseudopotential
O 6.00 1.00000 O( 1.00) O 6.00 1.00000 O( 1.00)
48 Sym.Ops. (with inversion) 48 Sym. Ops., with inversion, found
Cartesian axes Cartesian axes
site n. atom positions (a_0 units) site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1 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 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 Occupations read from input
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000 2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6) Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6)
NL pseudopotentials 0.66 Mb ( 5425, 8) NL pseudopotentials 0.66 Mb ( 5425, 8)
Each V/rho on FFT grid 4.00 Mb ( 262144) Each V/rho on FFT grid 4.00 Mb ( 262144)
Each G-vector array 0.33 Mb ( 43454) Each G-vector array 0.33 Mb ( 43454)
G-vector shells 0.00 Mb ( 636) G-vector shells 0.00 Mb ( 636)
Largest temporary arrays est. size (Mb) dimensions Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.99 Mb ( 5425, 24) Auxiliary wavefunctions 0.99 Mb ( 5425, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24) Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6) Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 32.00 Mb ( 262144, 8) Arrays for rho mixing 32.00 Mb ( 262144, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -109,9 +111,9 @@
negative rho (up, down): 0.174E-02 0.000E+00 negative rho (up, down): 0.174E-02 0.000E+00
Starting wfc are 4 atomic + 2 random wfc 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 Self-consistent Calculation
@ -127,7 +129,7 @@
negative rho (up, down): 0.167E-02 0.000E+00 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 total energy = -41.12628421 Ry
Harris-Foulkes estimate = -41.12628356 Ry Harris-Foulkes estimate = -41.12628356 Ry
@ -139,7 +141,7 @@
negative rho (up, down): 0.166E-02 0.000E+00 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 total energy = -41.12628892 Ry
Harris-Foulkes estimate = -41.12629004 Ry Harris-Foulkes estimate = -41.12629004 Ry
@ -151,7 +153,7 @@
negative rho (up, down): 0.165E-02 0.000E+00 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 End of self-consistent calculation
@ -179,37 +181,37 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 1.17s CPU 1.20s WALL ( 1 calls) init_run : 1.06s CPU 1.09s WALL ( 1 calls)
electrons : 2.52s CPU 2.66s WALL ( 1 calls) electrons : 1.90s CPU 1.95s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.32s CPU 0.34s WALL ( 1 calls) potinit : 0.27s CPU 0.29s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 1.00s CPU 1.00s WALL ( 4 calls) c_bands : 0.62s CPU 0.62s WALL ( 4 calls)
sum_band : 0.40s CPU 0.40s WALL ( 4 calls) sum_band : 0.32s CPU 0.31s WALL ( 4 calls)
v_of_rho : 0.90s CPU 0.95s WALL ( 4 calls) v_of_rho : 0.75s CPU 0.80s WALL ( 4 calls)
newd : 0.19s CPU 0.19s WALL ( 4 calls) newd : 0.16s CPU 0.16s WALL ( 4 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 4 calls) mix_rho : 0.04s CPU 0.04s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 9 calls) 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: 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) s_psi : 0.00s CPU 0.00s WALL ( 34 calls)
g_psi : 0.01s CPU 0.01s WALL ( 29 calls) g_psi : 0.02s CPU 0.01s WALL ( 29 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 32 calls) rdiaghg : 0.00s CPU 0.01s WALL ( 32 calls)
Called by h_psi: 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 General routines
calbec : 0.01s CPU 0.02s WALL ( 38 calls) calbec : 0.02s CPU 0.01s WALL ( 38 calls)
fft : 0.56s CPU 0.56s WALL ( 54 calls) fft : 0.32s CPU 0.31s WALL ( 54 calls)
fftw : 0.85s CPU 0.86s WALL ( 120 calls) fftw : 0.42s CPU 0.42s WALL ( 120 calls)
davcio : 0.00s CPU 0.00s WALL ( 3 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_ddot : 0.01s CPU 0.01s WALL ( 6 calls)
PAW_symme : 0.00s CPU 0.00s WALL ( 8 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. JOB DONE.

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PW/tests/paw-vcbfgs.ref
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