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New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Program PWSCF v.3.2cvs starts ...
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
Today is 4Sep2007 at 22: 3:12
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
Added check on the number of scf iterations git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4139 c92efa57-630b-4861-b058-cf58834340f0
2007-08-14 18:18:06 +08:00
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
gamma-point specific algorithms are used
bravais-lattice index = 7
lattice parameter (a_0) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 1
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 = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.500000 -0.500000 1.000000 )
a(2) = ( 0.500000 0.500000 1.000000 )
a(3) = ( -0.500000 -0.500000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 -1.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.500000 )
b(3) = ( -1.000000 0.000000 0.500000 )
PseudoPot. # 1 for H read from file H.vbc.UPF
Pseudo is Norm-conserving, Zval = 1.0
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
H 1.00 1.00080 H ( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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 = 253.3030 ( 8480 G-vectors) FFT grid: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 1052, 1)
NL pseudopotentials 0.00 Mb ( 1052, 0)
Each V/rho on FFT grid 0.98 Mb ( 64000)
Each G-vector array 0.06 Mb ( 8480)
G-vector shells 0.00 Mb ( 340)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.03 Mb ( 1052, 4)
Each subspace H/S matrix 0.00 Mb ( 4, 4)
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
Arrays for rho mixing 7.81 Mb ( 64000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000116
starting charge 1.99995, renormalised to 2.00000
negative rho (up, down): 0.116E-03 0.000E+00
Starting wfc are 2 atomic wfcs
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
total cpu time spent up to now is 0.11 secs
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
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): 0.172E-04 0.000E+00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
total cpu time spent up to now is 0.21 secs
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
total energy = -2.22189164 Ry
Harris-Foulkes estimate = -2.29100275 Ry
estimated scf accuracy < 0.13146389 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.57E-03, avg # of iterations = 1.0
negative rho (up, down): 0.228E-06 0.000E+00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
total cpu time spent up to now is 0.30 secs
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
total energy = -2.23323049 Ry
Harris-Foulkes estimate = -2.23359754 Ry
estimated scf accuracy < 0.00084853 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.24E-05, avg # of iterations = 2.0
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
total cpu time spent up to now is 0.40 secs
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
total energy = -2.23368020 Ry
Harris-Foulkes estimate = -2.23368194 Ry
estimated scf accuracy < 0.00002073 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 1.0
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
total cpu time spent up to now is 0.47 secs
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-10.2166
! total energy = -2.23368207 Ry
Harris-Foulkes estimate = -2.23368141 Ry
estimated scf accuracy < 0.00000066 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.79783155 Ry
hartree contribution = 1.50138176 Ry
xc contribution = -1.30762172 Ry
ewald contribution = 0.37038944 Ry
Added check on the number of scf iterations git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4139 c92efa57-630b-4861-b058-cf58834340f0
2007-08-14 18:18:06 +08:00
convergence has been achieved in 4 iterations
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Writing output data file pwscf.save
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
PWSCF : 0.51s CPU time, 0.57s wall time
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
init_run : 0.10s CPU
electrons : 0.36s CPU
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
electrons : 0.36s CPU
c_bands : 0.08s CPU ( 4 calls, 0.020 s avg)
sum_band : 0.06s CPU ( 4 calls, 0.014 s avg)
v_of_rho : 0.16s CPU ( 5 calls, 0.031 s avg)
v_h : 0.03s CPU ( 5 calls, 0.007 s avg)
v_xc : 0.12s CPU ( 5 calls, 0.024 s avg)
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
c_bands : 0.08s CPU ( 4 calls, 0.020 s avg)
cegterg : 0.08s CPU ( 4 calls, 0.020 s avg)
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
sum_band : 0.06s CPU ( 4 calls, 0.014 s avg)
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
cegterg : 0.08s CPU ( 4 calls, 0.020 s avg)
h_psi : 0.08s CPU ( 11 calls, 0.008 s avg)
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
diaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
update : 0.00s CPU ( 6 calls, 0.000 s avg)
last : 0.00s CPU ( 4 calls, 0.000 s avg)
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
h_psi : 0.08s CPU ( 11 calls, 0.008 s avg)
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
init : 0.00s CPU ( 11 calls, 0.000 s avg)
General routines
Added tests for neb git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 17:59:46 +08:00
cft3 : 0.09s CPU ( 15 calls, 0.006 s avg)
cft3s : 0.09s CPU ( 26 calls, 0.003 s avg)
New automatic tests, still under development. Unlike the current automatic test (which I can't stand any longer), this procedure is meant to be fast, to cover as many cases as possible, and to yield "passed" or "not passed" as a result. The tests are not meant to be physically meaningful. See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 23:47:44 +08:00
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)