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Removed obsolete example 24, exaple 02 updated and simplified 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4238 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-09-13 11:32:36 +00:00
parent 6db5d1375d
commit 153a1095eb
18 changed files with 1637 additions and 2413 deletions
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6
examples/README
View File

@ -227,9 +227,7 @@ example23:
(contributed by Manu Sharma)
example24:
This example shows how to use efg.x to calculate the electric field
gradient, and to obtain the quadrupolar parameters of an NMR experiment.
The solid in example is quartz.
Obsolete, removed
example25:
This example shows how to use pw.x to perform LDA+U calculations.
@ -271,5 +269,5 @@ example31:
example32:
This example shows how to use the cpvib.x to calculate the normal modes,
Born charge tensors and infrared cross-sction, of a water molecule in
Born charge tensors and infrared cross-section, of a water molecule in
vacuum.

5
examples/daily_test
View File

@ -125,8 +125,9 @@ example_list=`/bin/ls -d example??`
for example in $example_list
do
cd $PWROOT/examples/$example
cd $PWROOT/examples/$example
if test -x ./run_example ; then
if test "$example" = "example21" ; then
# the argument "64" to run_example is used in example 21
./run_example 64 >& run.log
@ -137,7 +138,6 @@ do
# all other cases
./run_example >& run.log
fi
# get the exit status of the script run_example
exit_status=$?
N=`echo $example | sed 's/example//'`
@ -149,6 +149,7 @@ do
cat run.log >> ../run.log
/bin/rm run.log
fi
done

30
examples/example02/README
View File

@ -22,17 +22,10 @@ variables see the appropriate INPUT_* file)
For all other points in the BZ a non-scf preparatory run is needed,
as it is shown here for the X point.
3) make a non-scf calculation for X point (input=si.nscfX.in,
output=si.nscfX.out).
Note in the input that the same outdir and prefix are given, and
calculation='phonon' is defined. Note that the previous output file
that is present in outdir will be overwritten... you could rename
it if you prefer. Note the q-point for phonon calculation (X point
in this case) in the namelist "phonon".
4) make a phonon calculation for X point (input=si.phX.in,
output=si.phX.out). Note that outdir and prefix have the same
values as in the input of the non-scf run.
3) make a phonon calculation for X point (input=si.phX.in,
output=si.phX.out). Note the option "lnscf=.true.": this instructs
the code to perform a needed non-scf calculation first. This can be
done as a separate step as well (see case 5 below).
Note that the q-point (the X point in this case) is read after
the namelist inputph.
Dynamical matrices will be saved for further analysis in fildyn
@ -48,7 +41,7 @@ variables see the appropriate INPUT_* file)
studying vibrational properties of defects and/or surfaces.
This feature is illustrated in the last part of the test.
5) make a non-scf calculation at X point for a single mode
4) make a non-scf calculation at X point for a single mode
(input=si.nscfXsingle.in, output=si.nscfXsingle.out).
Note that the same outdir and prefix are given, calculation is set
to 'phonon', modenum is set to 3 (corresponding to a displacement in
@ -57,7 +50,7 @@ variables see the appropriate INPUT_* file)
rename. Note the q-point for phonon calculation (X point
in this case) in the namelist "phonon".
6) make a phonon calculation at X point for a single mode
5) make a phonon calculation at X point for a single mode
(input=si.phXsingle.in, output=si.phXsingle.out).
Note that outdir and prefix have the same values as in the input
for the non-scf run. Note that the q-point
@ -67,20 +60,17 @@ variables see the appropriate INPUT_* file)
overwrite the previous files. The total dynamical matrix is not
computed and matdyn is actually left empty.
7) make a scf calculation of C (described with US-PP) in the diamond
6) make a scf calculation of C (described with US-PP) in the diamond
structure.
(input=c.scf.in, output=c.scf.out).
8) make a phonon calculation at Gamma point for C in the diamond structure.
7) make a phonon calculation at Gamma point for C in the diamond structure.
Note that epsil=.true. and the response to an electric field and
the dielectric constant are also calculated.
(input=c.phG.in, output=c.phG.out).
9) make a scf calculation at of magnetic fcc-Ni.
8) make a scf calculation at of magnetic fcc-Ni.
(input=ni.scf.in, output=ni.scf.out).
10) make a non-scf calculation at X point for magnetic fcc-Ni.
(input=ni.nscf.in, output=ni.nscf.out).
11) make a phonon calculations at X point for magnetic fcc-Ni.
9) make a phonon calculations at X point for magnetic fcc-Ni.
(input=ni.phX.in, output=ni.phX.out).

228
examples/example02/reference/c.phG.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.2cvs starts ...
Today is 26Jul2007 at 2:40:25
Today is 13Sep2007 at 13:28:22
Ultrasoft (Vanderbilt) Pseudopotentials
@ -43,7 +43,7 @@
Computing dynamical matrix for
q = ( 0.00000 0.00000 0.00000 )
49 Sym.Ops. (with q -> -q+G )
@ -79,66 +79,66 @@
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
PHONON : 2.71s CPU time, 3.27s wall time
PHONON : 3.19s CPU time, 3.40s wall time
Alpha used in Ewald sum = 2.8000
Electric Fields Calculation
iter # 1 total cpu time : 7.5 secs av.it.: 6.0
iter # 1 total cpu time : 5.4 secs av.it.: 6.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-07
iter # 2 total cpu time : 10.2 secs av.it.: 11.2
iter # 2 total cpu time : 6.7 secs av.it.: 11.2
thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-09
iter # 3 total cpu time : 12.8 secs av.it.: 11.4
thresh= 0.128E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.753E-11
iter # 3 total cpu time : 7.9 secs av.it.: 11.4
thresh= 0.127E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-11
iter # 4 total cpu time : 15.5 secs av.it.: 11.5
thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-13
iter # 4 total cpu time : 9.2 secs av.it.: 11.5
thresh= 0.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-13
iter # 5 total cpu time : 18.1 secs av.it.: 10.9
thresh= 0.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-17
iter # 5 total cpu time : 10.4 secs av.it.: 10.9
thresh= 0.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-17
End of electric fields calculation
Dielectric constant in cartesian axis
( 5.755959869 0.000000000 0.000000000 )
( 0.000000000 5.755959869 0.000000000 )
( 0.000000000 0.000000000 5.755959869 )
( 5.755959854 0.000000000 -0.000000000 )
( 0.000000000 5.755959854 -0.000000000 )
( -0.000000000 0.000000000 5.755959854 )
Effective charges E-U in cartesian axis
atom 1
( 0.04188 0.00000 0.00000 )
( 0.00000 0.04188 0.00000 )
( 0.00000 0.00000 0.04188 )
( 0.00000 -0.00000 0.04188 )
atom 2
( 0.04188 0.00000 0.00000 )
( 0.00000 0.04188 0.00000 )
( 0.00000 0.00000 0.04188 )
( 0.00000 0.04188 -0.00000 )
( 0.00000 -0.00000 0.04188 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 21.9 secs av.it.: 6.8
iter # 1 total cpu time : 12.6 secs av.it.: 6.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.240E-06
iter # 2 total cpu time : 24.7 secs av.it.: 11.4
thresh= 0.489E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.815E-09
iter # 2 total cpu time : 13.8 secs av.it.: 11.4
thresh= 0.489E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-09
iter # 3 total cpu time : 27.4 secs av.it.: 11.3
iter # 3 total cpu time : 15.1 secs av.it.: 11.2
thresh= 0.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-10
iter # 4 total cpu time : 30.1 secs av.it.: 10.3
thresh= 0.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-13
iter # 4 total cpu time : 16.4 secs av.it.: 10.4
thresh= 0.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-13
iter # 5 total cpu time : 32.8 secs av.it.: 11.4
thresh= 0.102E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-16
iter # 5 total cpu time : 17.6 secs av.it.: 11.5
thresh= 0.101E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-16
End of self-consistent calculation
@ -149,54 +149,54 @@
Self-consistent Calculation
iter # 1 total cpu time : 35.0 secs av.it.: 6.7
iter # 1 total cpu time : 18.7 secs av.it.: 6.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-06
iter # 2 total cpu time : 37.8 secs av.it.: 11.3
iter # 2 total cpu time : 19.9 secs av.it.: 11.3
thresh= 0.398E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-09
iter # 3 total cpu time : 40.5 secs av.it.: 10.3
iter # 3 total cpu time : 21.1 secs av.it.: 10.3
thresh= 0.157E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10
iter # 4 total cpu time : 43.1 secs av.it.: 10.6
thresh= 0.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.934E-14
iter # 4 total cpu time : 22.3 secs av.it.: 10.6
thresh= 0.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.935E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 5.75596 0.00000 0.00000 )
( 5.75596 0.00000 -0.00000 )
( 0.00000 5.75596 0.00000 )
( 0.00000 0.00000 5.75596 )
( -0.00000 -0.00000 5.75596 )
Effective charges E-U in cartesian axis
atom 1
( 0.04188 0.00000 0.00000 )
( 0.00000 0.04188 0.00000 )
( 0.00000 0.00000 0.04188 )
( 0.00000 -0.00000 0.04188 )
atom 2
( 0.04188 0.00000 0.00000 )
( 0.00000 0.04188 0.00000 )
( 0.00000 0.00000 0.04188 )
( 0.00000 0.04188 -0.00000 )
( 0.00000 -0.00000 0.04188 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 0.731013 [THz] = 24.384128 [cm-1]
omega( 2) = 0.731013 [THz] = 24.384128 [cm-1]
omega( 3) = 0.731013 [THz] = 24.384128 [cm-1]
omega( 4) = 38.441782 [THz] = 1282.288350 [cm-1]
omega( 5) = 38.441782 [THz] = 1282.288350 [cm-1]
omega( 6) = 38.441782 [THz] = 1282.288350 [cm-1]
omega( 1) = 0.731049 [THz] = 24.385318 [cm-1]
omega( 2) = 0.731049 [THz] = 24.385318 [cm-1]
omega( 3) = 0.731049 [THz] = 24.385318 [cm-1]
omega( 4) = 38.441796 [THz] = 1282.288827 [cm-1]
omega( 5) = 38.441796 [THz] = 1282.288827 [cm-1]
omega( 6) = 38.441796 [THz] = 1282.288827 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
@ -205,84 +205,84 @@
omega( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R
**************************************************************************
PHONON : 0m43.11s CPU time, 1m 3.73s wall time
PHONON : 22.38s CPU time, 23.73s wall time
INITIALIZATION:
phq_setup : 0.04s CPU
phq_init : 2.04s CPU
phq_init : 2.04s CPU
init_vloc : 0.02s CPU ( 2 calls, 0.010 s avg)
init_us_1 : 0.81s CPU
newd : 0.03s CPU
dvanqq : 0.41s CPU
drho : 0.33s CPU
cmpt_qdipol : 0.01s CPU
phq_setup : 0.03s CPU
phq_init : 2.38s CPU
phq_init : 2.38s CPU
init_vloc : 0.02s CPU ( 2 calls, 0.011 s avg)
init_us_1 : 1.24s CPU
newd : 0.02s CPU
dvanqq : 0.26s CPU
drho : 0.20s CPU
cmpt_qdipol : 0.00s CPU
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 15.36s CPU
solve_e : 7.14s CPU
dielec : 0.00s CPU
zstar_eu : 1.57s CPU
zstar_eu : 1.18s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.04s CPU
phqscf : 23.41s CPU
dynmatrix : 0.02s CPU
phqscf : 23.41s CPU
solve_linter : 23.38s CPU ( 2 calls, 11.690 s avg)
drhodv : 0.03s CPU ( 2 calls, 0.015 s avg)
dynmat0 : 0.04s CPU
dynmat_us : 0.03s CPU
dynmat0 : 0.05s CPU
phqscf : 10.81s CPU
dynmatrix : 0.01s CPU
phqscf : 10.81s CPU
solve_linter : 10.77s CPU ( 2 calls, 5.387 s avg)
drhodv : 0.04s CPU ( 2 calls, 0.018 s avg)
dynmat0 : 0.05s CPU
dynmat_us : 0.04s CPU
d2ionq : 0.01s CPU
dynmat_us : 0.03s CPU
dynmat_us : 0.04s CPU
addusdynmat : 0.00s CPU
phqscf : 23.41s CPU
solve_linter : 23.38s CPU ( 2 calls, 11.690 s avg)
solve_linter : 23.38s CPU ( 2 calls, 11.690 s avg)
dvqpsi_us : 0.47s CPU ( 120 calls, 0.004 s avg)
ortho : 0.05s CPU ( 270 calls, 0.000 s avg)
cgsolve : 21.28s CPU ( 450 calls, 0.047 s avg)
incdrhoscf : 1.16s CPU ( 450 calls, 0.003 s avg)
addusddens : 0.87s CPU ( 13 calls, 0.067 s avg)
vpsifft : 0.46s CPU ( 210 calls, 0.002 s avg)
dv_of_drho : 0.91s CPU ( 45 calls, 0.020 s avg)
mix_pot : 0.26s CPU ( 14 calls, 0.019 s avg)
symdvscf : 7.55s CPU ( 9 calls, 0.839 s avg)
newdq : 1.25s CPU ( 14 calls, 0.089 s avg)
adddvscf : 0.07s CPU ( 330 calls, 0.000 s avg)
drhodvus : 0.02s CPU ( 2 calls, 0.010 s avg)
dvqpsi_us : 0.47s CPU ( 120 calls, 0.004 s avg)
dvqpsi_us_on : 0.09s CPU ( 120 calls, 0.001 s avg)
cgsolve : 21.28s CPU ( 450 calls, 0.047 s avg)
ch_psi : 20.82s CPU ( 5706 calls, 0.004 s avg)
ch_psi : 20.82s CPU ( 5706 calls, 0.004 s avg)
h_psiq : 19.52s CPU ( 5706 calls, 0.003 s avg)
last : 1.28s CPU ( 5706 calls, 0.000 s avg)
h_psiq : 19.52s CPU ( 5706 calls, 0.003 s avg)
firstfft : 11.75s CPU ( 20074 calls, 0.001 s avg)
secondfft : 5.18s CPU ( 20074 calls, 0.000 s avg)
add_vuspsi : 1.09s CPU ( 5706 calls, 0.000 s avg)
incdrhoscf : 1.16s CPU ( 450 calls, 0.003 s avg)
addusdbec : 0.09s CPU ( 510 calls, 0.000 s avg)
drhodvus : 0.02s CPU ( 2 calls, 0.010 s avg)
phqscf : 10.81s CPU
solve_linter : 10.77s CPU ( 2 calls, 5.387 s avg)
solve_linter : 10.77s CPU ( 2 calls, 5.387 s avg)
dvqpsi_us : 0.25s CPU ( 120 calls, 0.002 s avg)
ortho : 0.06s CPU ( 270 calls, 0.000 s avg)
cgsolve : 10.07s CPU ( 450 calls, 0.022 s avg)
incdrhoscf : 0.53s CPU ( 450 calls, 0.001 s avg)
addusddens : 0.54s CPU ( 13 calls, 0.042 s avg)
vpsifft : 0.23s CPU ( 210 calls, 0.001 s avg)
dv_of_drho : 0.28s CPU ( 45 calls, 0.006 s avg)
mix_pot : 0.19s CPU ( 14 calls, 0.014 s avg)
symdvscf : 2.84s CPU ( 9 calls, 0.316 s avg)
newdq : 1.05s CPU ( 14 calls, 0.075 s avg)
adddvscf : 0.03s CPU ( 330 calls, 0.000 s avg)
drhodvus : 0.01s CPU ( 2 calls, 0.006 s avg)
dvqpsi_us : 0.25s CPU ( 120 calls, 0.002 s avg)
dvqpsi_us_on : 0.08s CPU ( 120 calls, 0.001 s avg)
cgsolve : 10.07s CPU ( 450 calls, 0.022 s avg)
ch_psi : 9.84s CPU ( 5705 calls, 0.002 s avg)
ch_psi : 9.84s CPU ( 5705 calls, 0.002 s avg)
h_psiq : 8.56s CPU ( 5705 calls, 0.002 s avg)
last : 1.22s CPU ( 5705 calls, 0.000 s avg)
h_psiq : 8.56s CPU ( 5705 calls, 0.002 s avg)
firstfft : 4.40s CPU ( 20049 calls, 0.000 s avg)
secondfft : 2.36s CPU ( 20049 calls, 0.000 s avg)
add_vuspsi : 0.42s CPU ( 5705 calls, 0.000 s avg)
incdrhoscf : 0.53s CPU ( 450 calls, 0.001 s avg)
addusdbec : 0.06s CPU ( 510 calls, 0.000 s avg)
drhodvus : 0.01s CPU ( 2 calls, 0.006 s avg)
General routines
ccalbec : 0.78s CPU ( 14212 calls, 0.000 s avg)
cft3 : 1.93s CPU ( 334 calls, 0.006 s avg)
cft3s : 11.63s CPU ( 47860 calls, 0.000 s avg)
cinterpolate : 0.65s CPU ( 93 calls, 0.007 s avg)
davcio : 0.03s CPU ( 2279 calls, 0.000 s avg)
ccalbec : 1.23s CPU ( 14210 calls, 0.000 s avg)
cft3 : 0.58s CPU ( 334 calls, 0.002 s avg)
cft3s : 5.09s CPU ( 47810 calls, 0.000 s avg)
cinterpolate : 0.21s CPU ( 93 calls, 0.002 s avg)
davcio : 0.02s CPU ( 2279 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 9 calls, 0.000 s avg)

98
examples/example02/reference/c.scf.out
View File

@ -1,13 +1,13 @@
Program PWSCF v.3.2cvs starts ...
Today is 26Jul2007 at 2:40:20
Today is 13Sep2007 at 13:28:19
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 2
@ -93,9 +93,7 @@
starting charge 7.99992, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 1.17 secs
per-process dynamical memory: 5.2 Mb
total cpu time spent up to now is 1.83 secs
Self-consistent Calculation
@ -103,7 +101,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.43 secs
total cpu time spent up to now is 1.98 secs
total energy = -22.83950786 Ry
Harris-Foulkes estimate = -22.90639015 Ry
@ -113,7 +111,7 @@
Davidson diagonalization with overlap
ethr = 1.57E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.66 secs
total cpu time spent up to now is 2.13 secs
total energy = -22.85149844 Ry
Harris-Foulkes estimate = -22.85225480 Ry
@ -123,7 +121,7 @@
Davidson diagonalization with overlap
ethr = 2.93E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.91 secs
total cpu time spent up to now is 2.29 secs
total energy = -22.85264878 Ry
Harris-Foulkes estimate = -22.85267034 Ry
@ -133,7 +131,7 @@
Davidson diagonalization with overlap
ethr = 8.38E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.15 secs
total cpu time spent up to now is 2.45 secs
total energy = -22.85267434 Ry
Harris-Foulkes estimate = -22.85267632 Ry
@ -143,7 +141,7 @@
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 2.5
total cpu time spent up to now is 2.38 secs
total cpu time spent up to now is 2.61 secs
total energy = -22.85267543 Ry
Harris-Foulkes estimate = -22.85267548 Ry
@ -153,7 +151,7 @@
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 3.5
total cpu time spent up to now is 2.62 secs
total cpu time spent up to now is 2.77 secs
End of self-consistent calculation
@ -208,53 +206,53 @@
xc contribution = -7.07049573 Ry
ewald contribution = -25.57530229 Ry
convergence has been achieved
convergence has been achieved in 6 iterations
Writing output data file C.save
PWSCF : 2.74s CPU time, 5.37s wall time
init_run : 1.11s CPU
electrons : 1.45s CPU
electrons : 1.45s CPU
c_bands : 0.57s CPU ( 6 calls, 0.095 s avg)
sum_band : 0.44s CPU ( 6 calls, 0.073 s avg)
v_of_rho : 0.11s CPU ( 7 calls, 0.016 s avg)
v_h : 0.04s CPU ( 7 calls, 0.006 s avg)
v_xc : 0.07s CPU ( 7 calls, 0.010 s avg)
newd : 0.20s CPU ( 7 calls, 0.029 s avg)
PWSCF : 2.88s CPU time, 3.14s wall time
init_run : 1.61s CPU
electrons : 0.94s CPU
electrons : 0.94s CPU
c_bands : 0.36s CPU ( 6 calls, 0.061 s avg)
sum_band : 0.25s CPU ( 6 calls, 0.042 s avg)
v_of_rho : 0.10s CPU ( 7 calls, 0.015 s avg)
v_h : 0.02s CPU ( 7 calls, 0.002 s avg)
v_xc : 0.09s CPU ( 7 calls, 0.012 s avg)
newd : 0.17s CPU ( 7 calls, 0.024 s avg)
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
c_bands : 0.57s CPU ( 6 calls, 0.095 s avg)
init_us_2 : 0.06s CPU ( 130 calls, 0.000 s avg)
cegterg : 0.49s CPU ( 60 calls, 0.008 s avg)
sum_band : 0.44s CPU ( 6 calls, 0.073 s avg)
c_bands : 0.36s CPU ( 6 calls, 0.061 s avg)
init_us_2 : 0.02s CPU ( 130 calls, 0.000 s avg)
cegterg : 0.34s CPU ( 60 calls, 0.006 s avg)
sum_band : 0.25s CPU ( 6 calls, 0.042 s avg)
becsum : 0.00s CPU ( 60 calls, 0.000 s avg)
addusdens : 0.16s CPU ( 6 calls, 0.027 s avg)
wfcrot : 0.05s CPU ( 10 calls, 0.005 s avg)
cegterg : 0.49s CPU ( 60 calls, 0.008 s avg)
h_psi : 0.43s CPU ( 230 calls, 0.002 s avg)
g_psi : 0.00s CPU ( 160 calls, 0.000 s avg)
addusdens : 0.14s CPU ( 6 calls, 0.023 s avg)
wfcrot : 0.03s CPU ( 10 calls, 0.003 s avg)
cegterg : 0.34s CPU ( 60 calls, 0.006 s avg)
h_psi : 0.25s CPU ( 230 calls, 0.001 s avg)
g_psi : 0.01s CPU ( 160 calls, 0.000 s avg)
overlap : 0.02s CPU ( 160 calls, 0.000 s avg)
diaghg : 0.03s CPU ( 220 calls, 0.000 s avg)
diaghg : 0.05s CPU ( 220 calls, 0.000 s avg)
update : 0.01s CPU ( 160 calls, 0.000 s avg)
last : 0.01s CPU ( 61 calls, 0.000 s avg)
h_psi : 0.43s CPU ( 230 calls, 0.002 s avg)
last : 0.00s CPU ( 61 calls, 0.000 s avg)
h_psi : 0.25s CPU ( 230 calls, 0.001 s avg)
init : 0.00s CPU ( 230 calls, 0.000 s avg)
firstfft : 0.19s CPU ( 833 calls, 0.000 s avg)
secondfft : 0.19s CPU ( 833 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 230 calls, 0.000 s avg)
firstfft : 0.10s CPU ( 833 calls, 0.000 s avg)
secondfft : 0.10s CPU ( 833 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 230 calls, 0.000 s avg)
s_psi : 0.02s CPU ( 230 calls, 0.000 s avg)
General routines
ccalbec : 0.01s CPU ( 290 calls, 0.000 s avg)
cft3 : 0.26s CPU ( 47 calls, 0.006 s avg)
cft3s : 0.41s CPU ( 1919 calls, 0.000 s avg)
interpolate : 0.05s CPU ( 13 calls, 0.004 s avg)
ccalbec : 0.03s CPU ( 290 calls, 0.000 s avg)
cft3 : 0.08s CPU ( 47 calls, 0.002 s avg)
cft3s : 0.20s CPU ( 1919 calls, 0.000 s avg)
interpolate : 0.03s CPU ( 13 calls, 0.002 s avg)
davcio : 0.00s CPU ( 190 calls, 0.000 s avg)

636
examples/example02/reference/ni.nscf.out
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@ -1,636 +0,0 @@
Program PWSCF v.3.2cvs starts ...
Today is 26Jul2007 at 2:41:45
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
bravais-lattice index = 2
lattice parameter (a_0) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 6.650000 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) = ( -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)
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 Ni read from file Ni.pbe-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0625000
k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000
k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0625000
k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000
k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0625000
k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 61) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0625000
k( 62) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
k( 63) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 64) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
k( 65) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 66) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
k( 67) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
k( 68) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
k( 69) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000
k( 70) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
k( 71) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0625000
k( 72) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
k( 73) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000
k( 74) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
k( 75) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0625000
k( 76) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
k( 77) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
k( 78) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 79) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 80) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 179, 9)
NL pseudopotentials 0.05 Mb ( 179, 18)
Each V/rho on FFT grid 0.60 Mb ( 19683, 2)
Each G-vector array 0.05 Mb ( 6423)
G-vector shells 0.00 Mb ( 115)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.10 Mb ( 179, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Check: negative/imaginary core charge= -0.000020 0.000000
The potential is recalculated from file :
ni.save/charge-density.xml
Starting wfc are 6 atomic + 3 random wfc
total cpu time spent up to now is 2.30 secs
per-process dynamical memory: 4.5 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 14.2
total cpu time spent up to now is 8.96 secs
End of band structure calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 band energies (ev):
5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149
41.0572
k =-0.1250 0.1250 1.1250 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k =-0.3750 0.3750-0.1250 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.3750 0.3750 0.8750 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k = 0.3750-0.3750 0.6250 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.3750-0.3750 1.6250 band energies (ev):
9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640
39.2804
k = 0.1250-0.1250 0.3750 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.1250-0.1250 1.3750 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k =-0.1250 0.6250 0.1250 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k =-0.1250 0.6250 1.1250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.6250-0.1250 0.8750 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.6250-0.1250 1.8750 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k = 0.3750 0.1250 0.6250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.3750 0.1250 1.6250 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.1250-0.8750 0.1250 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k =-0.1250-0.8750 1.1250 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k =-0.3750 0.3750 0.3750 band energies (ev):
9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640
39.2804
k =-0.3750 0.3750 1.3750 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.3750-0.3750 1.1250 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k = 0.3750-0.3750 2.1250 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.1250-0.3750-0.3750 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.1250-0.3750 0.6250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.6250 0.3750 0.3750 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.6250 0.3750 1.3750 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.3750 0.1250 0.1250 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.3750 0.1250 1.1250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.1250 0.1250 0.6250 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k = 0.1250 0.1250 1.6250 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.8750 0.1250 0.6250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.8750 0.1250 1.6250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k =-0.6250 0.8750-0.1250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k =-0.6250 0.8750 0.8750 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.6250-0.1250 0.3750 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.6250-0.1250 1.3750 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k =-0.3750 0.6250 0.1250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k =-0.3750 0.6250 1.1250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.1250 0.1250-0.8750 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k = 0.1250 0.1250 0.1250 band energies (ev):
5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149
41.0572
k = 1.1250 0.3750 0.3750 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k = 1.1250 0.3750 1.3750 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 band energies (ev):
5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9858
41.0914
k =-0.1250 0.1250 1.1250 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k =-0.3750 0.3750-0.1250 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.3750 0.3750 0.8750 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k = 0.3750-0.3750 0.6250 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.3750-0.3750 1.6250 band energies (ev):
9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017
39.3684
k = 0.1250-0.1250 0.3750 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.1250-0.1250 1.3750 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k =-0.1250 0.6250 0.1250 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k =-0.1250 0.6250 1.1250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.6250-0.1250 0.8750 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.6250-0.1250 1.8750 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k = 0.3750 0.1250 0.6250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.3750 0.1250 1.6250 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.1250-0.8750 0.1250 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k =-0.1250-0.8750 1.1250 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k =-0.3750 0.3750 0.3750 band energies (ev):
9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017
39.3684
k =-0.3750 0.3750 1.3750 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.3750-0.3750 1.1250 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k = 0.3750-0.3750 2.1250 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.1250-0.3750-0.3750 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.1250-0.3750 0.6250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.6250 0.3750 0.3750 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.6250 0.3750 1.3750 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.3750 0.1250 0.1250 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.3750 0.1250 1.1250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.1250 0.1250 0.6250 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k = 0.1250 0.1250 1.6250 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.8750 0.1250 0.6250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.8750 0.1250 1.6250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k =-0.6250 0.8750-0.1250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k =-0.6250 0.8750 0.8750 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.6250-0.1250 0.3750 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.6250-0.1250 1.3750 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k =-0.3750 0.6250 0.1250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k =-0.3750 0.6250 1.1250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.1250 0.1250-0.8750 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k = 0.1250 0.1250 0.1250 band energies (ev):
5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9858
41.0914
k = 1.1250 0.3750 0.3750 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k = 1.1250 0.3750 1.3750 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
the Fermi energy is 14.2800 ev
Writing output data file ni.save
PWSCF : 9.12s CPU time, 10.74s wall time
init_run : 2.20s CPU
electrons : 6.66s CPU
electrons : 6.66s CPU
c_bands : 6.66s CPU
v_of_rho : 0.13s CPU
v_h : 0.01s CPU
v_xc : 0.12s CPU
newd : 0.09s CPU
c_bands : 6.66s CPU
init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg)
cegterg : 6.01s CPU ( 80 calls, 0.075 s avg)
wfcrot : 0.51s CPU ( 80 calls, 0.006 s avg)
cegterg : 6.01s CPU ( 80 calls, 0.075 s avg)
h_psi : 4.49s CPU ( 1298 calls, 0.003 s avg)
g_psi : 0.07s CPU ( 1138 calls, 0.000 s avg)
overlap : 0.25s CPU ( 1138 calls, 0.000 s avg)
diaghg : 0.99s CPU ( 1218 calls, 0.001 s avg)
update : 0.21s CPU ( 1138 calls, 0.000 s avg)
last : 0.18s CPU ( 241 calls, 0.001 s avg)
h_psi : 4.49s CPU ( 1298 calls, 0.003 s avg)
init : 0.02s CPU ( 1298 calls, 0.000 s avg)
firstfft : 1.92s CPU ( 7304 calls, 0.000 s avg)
secondfft : 2.03s CPU ( 7304 calls, 0.000 s avg)
add_vuspsi : 0.19s CPU ( 1298 calls, 0.000 s avg)
s_psi : 0.21s CPU ( 1298 calls, 0.000 s avg)
General routines
ccalbec : 0.11s CPU ( 1298 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 23 calls, 0.003 s avg)
cft3s : 3.77s CPU ( 14610 calls, 0.000 s avg)
interpolate : 0.00s CPU ( 2 calls, 0.000 s avg)
davcio : 0.00s CPU ( 80 calls, 0.000 s avg)

802
examples/example02/reference/ni.phX.out
View File

@ -1,11 +1,593 @@
Program PHONON v.3.2cvs starts ...
Today is 26Jul2007 at 2:41:56
Today is 13Sep2007 at 13:28:57
Ultrasoft (Vanderbilt) Pseudopotentials
Check: negative/imaginary core charge= -0.000020 0.000000
Calculation of q = 0.0000 0.0000 1.0000
bravais-lattice index = 2
lattice parameter (a_0) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.0000
number of iterations used = 0 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 6.650000 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) = ( -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)
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 Ni read from file Ni.pbe-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0625000
k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000
k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0625000
k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000
k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0625000
k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 61) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0625000
k( 62) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000
k( 63) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 64) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000
k( 65) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 66) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
k( 67) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
k( 68) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000
k( 69) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0625000
k( 70) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000
k( 71) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0625000
k( 72) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000
k( 73) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0625000
k( 74) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
k( 75) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0625000
k( 76) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000
k( 77) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500
k( 78) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 79) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 80) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 179, 9)
NL pseudopotentials 0.05 Mb ( 179, 18)
Each V/rho on FFT grid 0.60 Mb ( 19683, 2)
Each G-vector array 0.05 Mb ( 6423)
G-vector shells 0.00 Mb ( 115)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.10 Mb ( 179, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
Arrays for rho mixing 0.00 Mb ( 19683, 0)
Check: negative/imaginary core charge= -0.000020 0.000000
The potential is recalculated from file :
ni.save/charge-density.xml
Starting wfc are 6 atomic + 3 random wfc
total cpu time spent up to now is 2.96 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 14.2
total cpu time spent up to now is 8.03 secs
End of band structure calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 band energies (ev):
5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149
41.0572
k =-0.1250 0.1250 1.1250 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k =-0.3750 0.3750-0.1250 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.3750 0.3750 0.8750 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k = 0.3750-0.3750 0.6250 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.3750-0.3750 1.6250 band energies (ev):
9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640
39.2804
k = 0.1250-0.1250 0.3750 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.1250-0.1250 1.3750 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k =-0.1250 0.6250 0.1250 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k =-0.1250 0.6250 1.1250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.6250-0.1250 0.8750 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.6250-0.1250 1.8750 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k = 0.3750 0.1250 0.6250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.3750 0.1250 1.6250 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.1250-0.8750 0.1250 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k =-0.1250-0.8750 1.1250 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k =-0.3750 0.3750 0.3750 band energies (ev):
9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640
39.2804
k =-0.3750 0.3750 1.3750 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.3750-0.3750 1.1250 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k = 0.3750-0.3750 2.1250 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.1250-0.3750-0.3750 band energies (ev):
8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469
39.6746
k =-0.1250-0.3750 0.6250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.6250 0.3750 0.3750 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.6250 0.3750 1.3750 band energies (ev):
9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472
36.0292
k = 0.3750 0.1250 0.1250 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.3750 0.1250 1.1250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.1250 0.1250 0.6250 band energies (ev):
9.3898 10.5912 12.0590 12.7244 13.4955 13.7977 28.1586 31.5090
32.3304
k = 0.1250 0.1250 1.6250 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.8750 0.1250 0.6250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k = 0.8750 0.1250 1.6250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k =-0.6250 0.8750-0.1250 band energies (ev):
10.3965 10.6513 11.6344 12.9299 13.5297 19.0432 22.3296 26.0133
28.3128
k =-0.6250 0.8750 0.8750 band energies (ev):
7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548
36.8253
k = 0.6250-0.1250 0.3750 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.6250-0.1250 1.3750 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k =-0.3750 0.6250 0.1250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k =-0.3750 0.6250 1.1250 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
k = 0.1250 0.1250-0.8750 band energies (ev):
9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769
30.0889
k = 0.1250 0.1250 0.1250 band energies (ev):
5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149
41.0572
k = 1.1250 0.3750 0.3750 band energies (ev):
10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400
34.3340
k = 1.1250 0.3750 1.3750 band energies (ev):
10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578
32.8996
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 band energies (ev):
5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9858
41.0914
k =-0.1250 0.1250 1.1250 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k =-0.3750 0.3750-0.1250 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.3750 0.3750 0.8750 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k = 0.3750-0.3750 0.6250 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.3750-0.3750 1.6250 band energies (ev):
9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017
39.3684
k = 0.1250-0.1250 0.3750 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.1250-0.1250 1.3750 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k =-0.1250 0.6250 0.1250 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k =-0.1250 0.6250 1.1250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.6250-0.1250 0.8750 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.6250-0.1250 1.8750 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k = 0.3750 0.1250 0.6250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.3750 0.1250 1.6250 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.1250-0.8750 0.1250 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k =-0.1250-0.8750 1.1250 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k =-0.3750 0.3750 0.3750 band energies (ev):
9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017
39.3684
k =-0.3750 0.3750 1.3750 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.3750-0.3750 1.1250 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k = 0.3750-0.3750 2.1250 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.1250-0.3750-0.3750 band energies (ev):
8.6214 11.9890 12.5913 12.9256 13.5916 14.4944 27.2784 32.7147
39.6089
k =-0.1250-0.3750 0.6250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.6250 0.3750 0.3750 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.6250 0.3750 1.3750 band energies (ev):
10.1808 12.1364 12.7459 12.7904 14.4655 15.8885 20.9015 33.7528
36.0975
k = 0.3750 0.1250 0.1250 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.3750 0.1250 1.1250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.1250 0.1250 0.6250 band energies (ev):
9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784
32.3843
k = 0.1250 0.1250 1.6250 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.8750 0.1250 0.6250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k = 0.8750 0.1250 1.6250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k =-0.6250 0.8750-0.1250 band energies (ev):
10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701
28.4085
k =-0.6250 0.8750 0.8750 band energies (ev):
7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334
36.7659
k = 0.6250-0.1250 0.3750 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.6250-0.1250 1.3750 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k =-0.3750 0.6250 0.1250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k =-0.3750 0.6250 1.1250 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
k = 0.1250 0.1250-0.8750 band energies (ev):
10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723
30.1026
k = 0.1250 0.1250 0.1250 band energies (ev):
5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9858
41.0914
k = 1.1250 0.3750 0.3750 band energies (ev):
10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702
34.3960
k = 1.1250 0.3750 1.3750 band energies (ev):
10.3484 11.6738 12.1544 13.2532 14.1296 15.9157 24.3089 29.8493
32.9696
the Fermi energy is 14.2800 ev
bravais-lattice index = 2
@ -44,7 +626,7 @@
Computing dynamical matrix for
q = ( 0.00000 0.00000 1.00000 )
17 Sym.Ops. (with q -> -q+G )
@ -152,7 +734,7 @@
Representation 1 1 modes - To be done
Representation 2 2 modes - To be done
PHONON : 6.86s CPU time, 7.44s wall time
PHONON : 15.36s CPU time, 16.45s wall time
Alpha used in Ewald sum = 2.8000
@ -162,25 +744,25 @@
Self-consistent Calculation
iter # 1 total cpu time : 10.4 secs av.it.: 4.9
iter # 1 total cpu time : 18.2 secs av.it.: 4.9
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.469E-03
iter # 2 total cpu time : 13.0 secs av.it.: 6.7
iter # 2 total cpu time : 19.6 secs av.it.: 6.7
thresh= 0.217E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-03
iter # 3 total cpu time : 15.4 secs av.it.: 6.2
iter # 3 total cpu time : 20.9 secs av.it.: 6.2
thresh= 0.164E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-07
iter # 4 total cpu time : 17.9 secs av.it.: 6.6
iter # 4 total cpu time : 22.2 secs av.it.: 6.6
thresh= 0.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-09
iter # 5 total cpu time : 20.2 secs av.it.: 5.7
iter # 5 total cpu time : 23.5 secs av.it.: 5.7
thresh= 0.178E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10
iter # 6 total cpu time : 22.6 secs av.it.: 6.2
iter # 6 total cpu time : 24.8 secs av.it.: 6.2
thresh= 0.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-13
iter # 7 total cpu time : 25.2 secs av.it.: 6.5
iter # 7 total cpu time : 26.2 secs av.it.: 6.5
thresh= 0.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-14
End of self-consistent calculation
@ -192,28 +774,28 @@
Self-consistent Calculation
iter # 1 total cpu time : 29.7 secs av.it.: 4.4
iter # 1 total cpu time : 28.6 secs av.it.: 4.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-04
iter # 2 total cpu time : 34.9 secs av.it.: 7.5
iter # 2 total cpu time : 31.3 secs av.it.: 7.5
thresh= 0.377E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-06
iter # 3 total cpu time : 40.1 secs av.it.: 7.4
iter # 3 total cpu time : 34.1 secs av.it.: 7.4
thresh= 0.735E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-08
iter # 4 total cpu time : 45.1 secs av.it.: 6.8
iter # 4 total cpu time : 36.7 secs av.it.: 6.8
thresh= 0.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-11
iter # 5 total cpu time : 50.1 secs av.it.: 6.9
iter # 5 total cpu time : 39.3 secs av.it.: 7.0
thresh= 0.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-12
iter # 6 total cpu time : 55.2 secs av.it.: 7.2
thresh= 0.382E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.855E-14
iter # 6 total cpu time : 42.0 secs av.it.: 7.3
thresh= 0.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.857E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 0.000000000 1.000000000
@ -225,9 +807,9 @@
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
omega( 1) = 6.617037 [THz] = 220.722051 [cm-1]
omega( 2) = 6.617037 [THz] = 220.722051 [cm-1]
omega( 3) = 8.932896 [THz] = 297.971330 [cm-1]
omega( 1) = 6.617037 [THz] = 220.722069 [cm-1]
omega( 2) = 6.617037 [THz] = 220.722069 [cm-1]
omega( 3) = 8.932896 [THz] = 297.971319 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
@ -236,80 +818,122 @@
omega( 3 - 3) = 298.0 [cm-1] --> A_2u X_4' M_4'
**************************************************************************
PHONON : 0m55.61s CPU time, 1m11.62s wall time
PWSCF : 41.19s CPU
init_run : 2.96s CPU
electrons : 5.08s CPU
electrons : 5.08s CPU
c_bands : 5.07s CPU
v_of_rho : 0.31s CPU ( 2 calls, 0.155 s avg)
v_h : 0.00s CPU ( 2 calls, 0.002 s avg)
v_xc : 0.46s CPU ( 3 calls, 0.152 s avg)
newd : 0.14s CPU ( 2 calls, 0.072 s avg)
c_bands : 5.07s CPU
init_us_2 : 0.21s CPU ( 840 calls, 0.000 s avg)
cegterg : 4.65s CPU ( 80 calls, 0.058 s avg)
wfcrot : 0.30s CPU ( 80 calls, 0.004 s avg)
cegterg : 4.65s CPU ( 80 calls, 0.058 s avg)
h_psi : 2.39s CPU ( 1298 calls, 0.002 s avg)
g_psi : 0.06s CPU ( 1138 calls, 0.000 s avg)
overlap : 0.42s CPU ( 1138 calls, 0.000 s avg)
diagh : 0.00s CPU ( 2 calls, 0.000 s avg)
diaghg : 1.36s CPU ( 1218 calls, 0.001 s avg)
update : 0.22s CPU ( 1138 calls, 0.000 s avg)
last : 2.12s CPU ( 6225 calls, 0.000 s avg)
h_psi : 2.39s CPU ( 1298 calls, 0.002 s avg)
init : 0.80s CPU ( 7282 calls, 0.000 s avg)
firstfft : 6.22s CPU ( 35713 calls, 0.000 s avg)
secondfft : 4.67s CPU ( 35713 calls, 0.000 s avg)
add_vuspsi : 0.81s CPU ( 7282 calls, 0.000 s avg)
s_psi : 1.64s CPU ( 14026 calls, 0.000 s avg)
General routines
ccalbec : 2.28s CPU ( 15946 calls, 0.000 s avg)
cft3 : 1.31s CPU ( 712 calls, 0.002 s avg)
cft3s : 10.76s CPU ( 89929 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
davcio : 0.03s CPU ( 3716 calls, 0.000 s avg)
PHONON : 42.29s CPU time, 45.25s wall time
INITIALIZATION:
phq_setup : 0.38s CPU
phq_init : 5.43s CPU
phq_init : 5.43s CPU
set_drhoc : 1.54s CPU ( 3 calls, 0.513 s avg)
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 1.80s CPU
newd : 0.09s CPU
dvanqq : 1.15s CPU
drho : 1.44s CPU
phq_setup : 0.78s CPU
phq_init : 5.44s CPU
phq_init : 5.44s CPU
set_drhoc : 1.98s CPU ( 3 calls, 0.660 s avg)
init_vloc : 0.03s CPU ( 3 calls, 0.010 s avg)
init_us_1 : 4.92s CPU ( 2 calls, 2.458 s avg)
newd : 0.14s CPU ( 2 calls, 0.072 s avg)
dvanqq : 0.70s CPU
drho : 0.97s CPU
DYNAMICAL MATRIX:
dynmat0 : 1.27s CPU
phqscf : 47.46s CPU
dynmatrix : 0.02s CPU
phqscf : 47.46s CPU
solve_linter : 47.24s CPU ( 2 calls, 23.620 s avg)
drhodv : 0.22s CPU ( 2 calls, 0.110 s avg)
dynmat0 : 1.27s CPU
dynmat0 : 1.60s CPU
phqscf : 25.32s CPU
dynmatrix : 0.01s CPU
phqscf : 25.32s CPU
solve_linter : 25.14s CPU ( 2 calls, 12.571 s avg)
drhodv : 0.18s CPU ( 2 calls, 0.090 s avg)
dynmat0 : 1.60s CPU
dynmat_us : 0.12s CPU
d2ionq : 0.00s CPU
dynmatcc : 1.15s CPU
dynmatcc : 1.47s CPU
dynmat_us : 0.12s CPU
addusdynmat : 0.00s CPU
phqscf : 47.46s CPU
solve_linter : 47.24s CPU ( 2 calls, 23.620 s avg)
solve_linter : 47.24s CPU ( 2 calls, 23.620 s avg)
dvqpsi_us : 1.00s CPU ( 120 calls, 0.008 s avg)
ortho : 0.39s CPU ( 760 calls, 0.001 s avg)
cgsolve : 28.73s CPU ( 760 calls, 0.038 s avg)
incdrhoscf : 2.50s CPU ( 760 calls, 0.003 s avg)
addusddens : 3.50s CPU ( 15 calls, 0.233 s avg)
vpsifft : 2.13s CPU ( 640 calls, 0.003 s avg)
dv_of_drho : 2.68s CPU ( 19 calls, 0.141 s avg)
mix_pot : 0.18s CPU ( 13 calls, 0.014 s avg)
symdvscf : 1.89s CPU ( 13 calls, 0.145 s avg)
newdq : 3.60s CPU ( 13 calls, 0.277 s avg)
adddvscf : 0.26s CPU ( 640 calls, 0.000 s avg)
drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg)
dvqpsi_us : 1.00s CPU ( 120 calls, 0.008 s avg)
dvqpsi_us_on : 0.33s CPU ( 120 calls, 0.003 s avg)
cgsolve : 28.73s CPU ( 760 calls, 0.038 s avg)
ch_psi : 28.20s CPU ( 5982 calls, 0.005 s avg)
ch_psi : 28.20s CPU ( 5982 calls, 0.005 s avg)
h_psiq : 26.35s CPU ( 5982 calls, 0.004 s avg)
last : 1.82s CPU ( 5982 calls, 0.000 s avg)
h_psiq : 26.35s CPU ( 5982 calls, 0.004 s avg)
firstfft : 13.15s CPU ( 28396 calls, 0.000 s avg)
secondfft : 10.14s CPU ( 28396 calls, 0.000 s avg)
add_vuspsi : 1.15s CPU ( 5982 calls, 0.000 s avg)
incdrhoscf : 2.50s CPU ( 760 calls, 0.003 s avg)
addusdbec : 0.16s CPU ( 880 calls, 0.000 s avg)
drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg)
phqscf : 25.32s CPU
solve_linter : 25.14s CPU ( 2 calls, 12.571 s avg)
solve_linter : 25.14s CPU ( 2 calls, 12.571 s avg)
dvqpsi_us : 0.52s CPU ( 120 calls, 0.004 s avg)
ortho : 0.46s CPU ( 760 calls, 0.001 s avg)
cgsolve : 13.95s CPU ( 760 calls, 0.018 s avg)
incdrhoscf : 1.39s CPU ( 760 calls, 0.002 s avg)
addusddens : 2.28s CPU ( 15 calls, 0.152 s avg)
vpsifft : 1.03s CPU ( 640 calls, 0.002 s avg)
dv_of_drho : 1.53s CPU ( 19 calls, 0.080 s avg)
mix_pot : 0.13s CPU ( 13 calls, 0.010 s avg)
symdvscf : 0.81s CPU ( 13 calls, 0.062 s avg)
newdq : 2.56s CPU ( 13 calls, 0.197 s avg)
adddvscf : 0.15s CPU ( 640 calls, 0.000 s avg)
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
dvqpsi_us : 0.52s CPU ( 120 calls, 0.004 s avg)
dvqpsi_us_on : 0.19s CPU ( 120 calls, 0.002 s avg)
cgsolve : 13.95s CPU ( 760 calls, 0.018 s avg)
ch_psi : 13.64s CPU ( 5984 calls, 0.002 s avg)
ch_psi : 13.64s CPU ( 5984 calls, 0.002 s avg)
h_psiq : 11.62s CPU ( 5984 calls, 0.002 s avg)
last : 2.12s CPU ( 6225 calls, 0.000 s avg)
h_psiq : 11.62s CPU ( 5984 calls, 0.002 s avg)
firstfft : 6.22s CPU ( 35713 calls, 0.000 s avg)
secondfft : 4.67s CPU ( 35713 calls, 0.000 s avg)
add_vuspsi : 0.81s CPU ( 7282 calls, 0.000 s avg)
incdrhoscf : 1.39s CPU ( 760 calls, 0.002 s avg)
addusdbec : 0.23s CPU ( 880 calls, 0.000 s avg)
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
General routines
ccalbec : 1.14s CPU ( 14644 calls, 0.000 s avg)
cft3 : 2.45s CPU ( 689 calls, 0.004 s avg)
cft3s : 24.90s CPU ( 75293 calls, 0.000 s avg)
cinterpolate : 0.41s CPU ( 82 calls, 0.005 s avg)
davcio : 0.05s CPU ( 3636 calls, 0.000 s avg)
ccalbec : 2.28s CPU ( 15946 calls, 0.000 s avg)
cft3 : 1.31s CPU ( 712 calls, 0.002 s avg)
cft3s : 10.76s CPU ( 89929 calls, 0.000 s avg)
cinterpolate : 0.18s CPU ( 82 calls, 0.002 s avg)
davcio : 0.03s CPU ( 3716 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 13 calls, 0.000 s avg)

120
examples/example02/reference/ni.scf.out
View File

@ -1,13 +1,13 @@
Program PWSCF v.3.2cvs starts ...
Today is 26Jul2007 at 2:41:29
Today is 13Sep2007 at 13:28:46
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 2
@ -110,9 +110,7 @@
starting charge 9.99954, renormalised to 10.00000
Starting wfc are 6 atomic + 3 random wfc
total cpu time spent up to now is 2.41 secs
per-process dynamical memory: 6.2 Mb
total cpu time spent up to now is 3.28 secs
Self-consistent Calculation
@ -120,7 +118,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
total cpu time spent up to now is 3.36 secs
total cpu time spent up to now is 4.05 secs
total energy = -85.61971884 Ry
Harris-Foulkes estimate = -85.78368007 Ry
@ -133,7 +131,7 @@
Davidson diagonalization with overlap
ethr = 6.00E-03, avg # of iterations = 2.0
total cpu time spent up to now is 4.16 secs
total cpu time spent up to now is 4.70 secs
total energy = -85.74813419 Ry
Harris-Foulkes estimate = -86.04364627 Ry
@ -146,9 +144,9 @@
Davidson diagonalization with overlap
ethr = 6.00E-03, avg # of iterations = 1.1
total cpu time spent up to now is 4.91 secs
total cpu time spent up to now is 5.29 secs
total energy = -85.88838555 Ry
total energy = -85.88838556 Ry
Harris-Foulkes estimate = -85.86945906 Ry
estimated scf accuracy < 0.02470174 Ry
@ -159,7 +157,7 @@
Davidson diagonalization with overlap
ethr = 2.47E-04, avg # of iterations = 1.6
total cpu time spent up to now is 5.63 secs
total cpu time spent up to now is 5.89 secs
total energy = -85.89652792 Ry
Harris-Foulkes estimate = -85.89640563 Ry
@ -172,7 +170,7 @@
Davidson diagonalization with overlap
ethr = 5.53E-06, avg # of iterations = 2.1
total cpu time spent up to now is 6.42 secs
total cpu time spent up to now is 6.51 secs
total energy = -85.89674688 Ry
Harris-Foulkes estimate = -85.89669566 Ry
@ -185,7 +183,7 @@
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 1.8
total cpu time spent up to now is 7.18 secs
total cpu time spent up to now is 7.14 secs
total energy = -85.89676731 Ry
Harris-Foulkes estimate = -85.89676401 Ry
@ -198,7 +196,7 @@
Davidson diagonalization with overlap
ethr = 5.35E-08, avg # of iterations = 1.4
total cpu time spent up to now is 7.91 secs
total cpu time spent up to now is 7.74 secs
total energy = -85.89676951 Ry
Harris-Foulkes estimate = -85.89676878 Ry
@ -211,7 +209,7 @@
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 1.5
total cpu time spent up to now is 8.64 secs
total cpu time spent up to now is 8.35 secs
total energy = -85.89676966 Ry
Harris-Foulkes estimate = -85.89676977 Ry
@ -224,7 +222,7 @@
Davidson diagonalization with overlap
ethr = 5.44E-10, avg # of iterations = 2.0
total cpu time spent up to now is 9.46 secs
total cpu time spent up to now is 8.99 secs
total energy = -85.89676981 Ry
Harris-Foulkes estimate = -85.89676970 Ry
@ -237,7 +235,7 @@
Davidson diagonalization with overlap
ethr = 5.44E-10, avg # of iterations = 1.5
total cpu time spent up to now is 10.24 secs
total cpu time spent up to now is 9.59 secs
End of self-consistent calculation
@ -364,7 +362,7 @@
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
convergence has been achieved
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
@ -373,51 +371,51 @@
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file ni.save
PWSCF : 10.81s CPU time, 15.78s wall time
init_run : 2.31s CPU
electrons : 7.83s CPU
forces : 0.42s CPU
electrons : 7.83s CPU
c_bands : 3.20s CPU ( 10 calls, 0.320 s avg)
sum_band : 2.14s CPU ( 10 calls, 0.214 s avg)
v_of_rho : 1.36s CPU ( 11 calls, 0.124 s avg)
v_h : 0.05s CPU ( 11 calls, 0.005 s avg)
v_xc : 1.42s CPU ( 12 calls, 0.118 s avg)
newd : 1.01s CPU ( 11 calls, 0.092 s avg)
PWSCF : 10.10s CPU time, 11.07s wall time
init_run : 2.93s CPU
electrons : 6.32s CPU
forces : 0.36s CPU
electrons : 6.32s CPU
c_bands : 2.28s CPU ( 10 calls, 0.228 s avg)
sum_band : 1.52s CPU ( 10 calls, 0.152 s avg)
v_of_rho : 1.70s CPU ( 11 calls, 0.155 s avg)
v_h : 0.03s CPU ( 11 calls, 0.002 s avg)
v_xc : 1.83s CPU ( 12 calls, 0.153 s avg)
newd : 0.79s CPU ( 11 calls, 0.072 s avg)
mix_rho : 0.01s CPU ( 10 calls, 0.001 s avg)
c_bands : 3.20s CPU ( 10 calls, 0.320 s avg)
init_us_2 : 0.16s CPU ( 440 calls, 0.000 s avg)
cegterg : 3.03s CPU ( 200 calls, 0.015 s avg)
sum_band : 2.14s CPU ( 10 calls, 0.214 s avg)
becsum : 0.00s CPU ( 200 calls, 0.000 s avg)
addusdens : 1.10s CPU ( 10 calls, 0.110 s avg)
wfcrot : 0.13s CPU ( 20 calls, 0.007 s avg)
cegterg : 3.03s CPU ( 200 calls, 0.015 s avg)
h_psi : 2.51s CPU ( 607 calls, 0.004 s avg)
c_bands : 2.28s CPU ( 10 calls, 0.228 s avg)
init_us_2 : 0.11s CPU ( 440 calls, 0.000 s avg)
cegterg : 2.08s CPU ( 200 calls, 0.010 s avg)
sum_band : 1.52s CPU ( 10 calls, 0.152 s avg)
becsum : 0.01s CPU ( 200 calls, 0.000 s avg)
addusdens : 0.94s CPU ( 10 calls, 0.094 s avg)
wfcrot : 0.07s CPU ( 20 calls, 0.003 s avg)
cegterg : 2.08s CPU ( 200 calls, 0.010 s avg)
h_psi : 1.30s CPU ( 607 calls, 0.002 s avg)
g_psi : 0.03s CPU ( 387 calls, 0.000 s avg)
overlap : 0.03s CPU ( 387 calls, 0.000 s avg)
diaghg : 0.32s CPU ( 587 calls, 0.001 s avg)
update : 0.04s CPU ( 387 calls, 0.000 s avg)
last : 0.04s CPU ( 200 calls, 0.000 s avg)
h_psi : 2.51s CPU ( 607 calls, 0.004 s avg)
init : 0.01s CPU ( 607 calls, 0.000 s avg)
firstfft : 1.27s CPU ( 4359 calls, 0.000 s avg)
secondfft : 1.02s CPU ( 4359 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 607 calls, 0.000 s avg)
s_psi : 0.09s CPU ( 607 calls, 0.000 s avg)
overlap : 0.13s CPU ( 387 calls, 0.000 s avg)
diaghg : 0.38s CPU ( 587 calls, 0.001 s avg)
update : 0.06s CPU ( 387 calls, 0.000 s avg)
last : 0.05s CPU ( 200 calls, 0.000 s avg)
h_psi : 1.30s CPU ( 607 calls, 0.002 s avg)
init : 0.00s CPU ( 607 calls, 0.000 s avg)
firstfft : 0.50s CPU ( 4359 calls, 0.000 s avg)
secondfft : 0.51s CPU ( 4359 calls, 0.000 s avg)
add_vuspsi : 0.10s CPU ( 607 calls, 0.000 s avg)
s_psi : 0.10s CPU ( 607 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 827 calls, 0.000 s avg)
cft3 : 1.10s CPU ( 312 calls, 0.004 s avg)
cft3s : 2.59s CPU ( 10560 calls, 0.000 s avg)
interpolate : 0.18s CPU ( 42 calls, 0.004 s avg)
davcio : 0.00s CPU ( 640 calls, 0.000 s avg)
ccalbec : 0.16s CPU ( 827 calls, 0.000 s avg)
cft3 : 0.57s CPU ( 312 calls, 0.002 s avg)
cft3s : 1.12s CPU ( 10560 calls, 0.000 s avg)
interpolate : 0.09s CPU ( 42 calls, 0.002 s avg)
davcio : 0.01s CPU ( 640 calls, 0.000 s avg)

333
examples/example02/reference/si.nscfX.out
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@ -1,333 +0,0 @@
Program PWSCF v.3.2cvs starts ...
Today is 26Jul2007 at 2:37:45
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.200000 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) = ( -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)
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 Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 21) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0625000
k( 22) = ( 1.3750000 -0.1250000 0.1250000), wk = 0.0000000
k( 23) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0625000
k( 24) = ( 1.6250000 -0.1250000 0.1250000), wk = 0.0000000
k( 25) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 1.8750000 -0.1250000 0.1250000), wk = 0.0000000
k( 27) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000
k( 28) = ( 1.3750000 0.1250000 -0.3750000), wk = 0.0000000
k( 29) = ( 0.3750000 0.1250000 -0.6250000), wk = 0.1250000
k( 30) = ( 1.3750000 0.1250000 -0.6250000), wk = 0.0000000
k( 31) = ( 0.6250000 -0.3750000 0.1250000), wk = 0.1250000
k( 32) = ( 1.6250000 -0.3750000 0.1250000), wk = 0.0000000
k( 33) = ( 0.3750000 0.1250000 -0.8750000), wk = 0.1250000
k( 34) = ( 1.3750000 0.1250000 -0.8750000), wk = 0.0000000
k( 35) = ( 0.8750000 -0.3750000 0.1250000), wk = 0.1250000
k( 36) = ( 1.8750000 -0.3750000 0.1250000), wk = 0.0000000
k( 37) = ( 0.6250000 0.1250000 -0.6250000), wk = 0.1250000
k( 38) = ( 1.6250000 0.1250000 -0.6250000), wk = 0.0000000
k( 39) = ( 0.6250000 -0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.6250000 -0.3750000 0.3750000), wk = 0.0000000
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)
NL pseudopotentials 0.04 Mb ( 350, 8)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 350, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.98 Mb ( 8000, 8)
The potential is recalculated from file :
si.save/charge-density.xml
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.10 secs
per-process dynamical memory: 1.3 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 3.83 secs
End of band structure calculation
k = 0.1250 0.1250 0.1250 band energies (ev):
-5.6039 4.6467 5.9568 5.9568
k = 1.1250 0.1250 0.1250 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.1250 0.3750 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.1250 0.1250 0.3750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.1250 0.6250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.1250 0.1250 0.6250 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.1250 0.8750 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.1250 0.1250 0.8750 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.1250 0.3750 0.3750 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.1250 0.3750 0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.1250 0.3750 0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.1250 0.3750 0.8750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.1250 0.3750 0.8750 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.6250 0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.1250 0.6250 0.6250 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.3750 0.3750 band energies (ev):
-4.0849 0.2304 5.1432 5.1432
k = 1.3750 0.3750 0.3750 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 0.3750 0.3750 0.6250 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 1.3750 0.3750 0.6250 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 0.3750-0.1250 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.3750-0.1250 0.1250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.6250-0.1250 0.1250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.6250-0.1250 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.8750-0.1250 0.1250 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.8750-0.1250 0.1250 band energies (ev):
-5.6039 4.6467 5.9568 5.9568
k = 0.3750 0.1250-0.3750 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.3750 0.1250-0.3750 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.3750 0.1250-0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.3750 0.1250-0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.6250-0.3750 0.1250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.6250-0.3750 0.1250 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.1250-0.8750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.3750 0.1250-0.8750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.8750-0.3750 0.1250 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.8750-0.3750 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.6250 0.1250-0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.6250 0.1250-0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.6250-0.3750 0.3750 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 1.6250-0.3750 0.3750 band energies (ev):
-4.0849 0.2304 5.1432 5.1432
Writing output data file si.save
PWSCF : 3.93s CPU time, 4.71s wall time
init_run : 0.09s CPU
electrons : 3.73s CPU
electrons : 3.73s CPU
c_bands : 3.73s CPU
v_of_rho : 0.00s CPU
v_h : 0.00s CPU
v_xc : 0.00s CPU
c_bands : 3.73s CPU
init_us_2 : 0.00s CPU ( 40 calls, 0.000 s avg)
cegterg : 3.19s CPU ( 40 calls, 0.080 s avg)
wfcrot : 0.52s CPU ( 40 calls, 0.013 s avg)
cegterg : 3.19s CPU ( 40 calls, 0.080 s avg)
h_psi : 3.31s CPU ( 544 calls, 0.006 s avg)
g_psi : 0.01s CPU ( 464 calls, 0.000 s avg)
overlap : 0.08s CPU ( 464 calls, 0.000 s avg)
diaghg : 0.18s CPU ( 504 calls, 0.000 s avg)
update : 0.05s CPU ( 464 calls, 0.000 s avg)
last : 0.01s CPU ( 158 calls, 0.000 s avg)
h_psi : 3.31s CPU ( 544 calls, 0.006 s avg)
init : 0.01s CPU ( 544 calls, 0.000 s avg)
firstfft : 1.49s CPU ( 2040 calls, 0.001 s avg)
secondfft : 1.57s CPU ( 2040 calls, 0.001 s avg)
add_vuspsi : 0.08s CPU ( 544 calls, 0.000 s avg)
General routines
ccalbec : 0.08s CPU ( 544 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 2.98s CPU ( 4080 calls, 0.001 s avg)
davcio : 0.00s CPU ( 40 calls, 0.000 s avg)

80
examples/example02/reference/si.nscfXsingle.out
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@ -1,13 +1,13 @@
Program PWSCF v.3.2cvs starts ...
Today is 26Jul2007 at 2:38:47
Today is 13Sep2007 at 13:27:19
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 2
@ -334,16 +334,14 @@
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.14 secs
per-process dynamical memory: 1.2 Mb
total cpu time spent up to now is 0.18 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 24.70 secs
total cpu time spent up to now is 16.48 secs
End of band structure calculation
@ -1372,42 +1370,42 @@
-4.0849 0.2304 5.1432 5.1432
Writing output data file si.save
PWSCF : 25.09s CPU time, 27.25s wall time
init_run : 0.13s CPU
electrons : 24.57s CPU
electrons : 24.57s CPU
c_bands : 24.56s CPU
v_of_rho : 0.01s CPU
v_h : 0.01s CPU
PWSCF : 16.88s CPU time, 18.49s wall time
init_run : 0.15s CPU
electrons : 16.31s CPU
electrons : 16.31s CPU
c_bands : 16.30s CPU
v_of_rho : 0.00s CPU
v_h : 0.00s CPU
v_xc : 0.00s CPU
c_bands : 24.56s CPU
init_us_2 : 0.07s CPU ( 256 calls, 0.000 s avg)
cegterg : 20.77s CPU ( 256 calls, 0.081 s avg)
wfcrot : 3.66s CPU ( 256 calls, 0.014 s avg)
cegterg : 20.77s CPU ( 256 calls, 0.081 s avg)
h_psi : 21.63s CPU ( 3472 calls, 0.006 s avg)
g_psi : 0.22s CPU ( 2960 calls, 0.000 s avg)
overlap : 0.56s CPU ( 2960 calls, 0.000 s avg)
diaghg : 0.67s CPU ( 3216 calls, 0.000 s avg)
update : 0.66s CPU ( 2960 calls, 0.000 s avg)
last : 0.32s CPU ( 1008 calls, 0.000 s avg)
h_psi : 21.63s CPU ( 3472 calls, 0.006 s avg)
init : 0.10s CPU ( 3472 calls, 0.000 s avg)
firstfft : 10.36s CPU ( 13000 calls, 0.001 s avg)
secondfft : 10.05s CPU ( 13000 calls, 0.001 s avg)
add_vuspsi : 0.36s CPU ( 3472 calls, 0.000 s avg)
c_bands : 16.30s CPU
init_us_2 : 0.06s CPU ( 256 calls, 0.000 s avg)
cegterg : 13.78s CPU ( 256 calls, 0.054 s avg)
wfcrot : 2.29s CPU ( 256 calls, 0.009 s avg)
cegterg : 13.78s CPU ( 256 calls, 0.054 s avg)
h_psi : 13.37s CPU ( 3472 calls, 0.004 s avg)
g_psi : 0.21s CPU ( 2960 calls, 0.000 s avg)
overlap : 0.63s CPU ( 2960 calls, 0.000 s avg)
diaghg : 0.95s CPU ( 3216 calls, 0.000 s avg)
update : 0.33s CPU ( 2960 calls, 0.000 s avg)
last : 0.25s CPU ( 1008 calls, 0.000 s avg)
h_psi : 13.37s CPU ( 3472 calls, 0.004 s avg)
init : 0.03s CPU ( 3472 calls, 0.000 s avg)
firstfft : 6.22s CPU ( 13000 calls, 0.000 s avg)
secondfft : 6.17s CPU ( 13000 calls, 0.000 s avg)
add_vuspsi : 0.25s CPU ( 3472 calls, 0.000 s avg)
General routines
ccalbec : 0.18s CPU ( 3472 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 19.75s CPU ( 26000 calls, 0.001 s avg)
ccalbec : 0.30s CPU ( 3472 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.001 s avg)
cft3s : 11.96s CPU ( 26000 calls, 0.000 s avg)
davcio : 0.00s CPU ( 256 calls, 0.000 s avg)

226
examples/example02/reference/si.phG.out
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@ -1,6 +1,6 @@
Program PHONON v.3.2cvs starts ...
Today is 26Jul2007 at 2:36:52
Today is 13Sep2007 at 13:26:15
Ultrasoft (Vanderbilt) Pseudopotentials
@ -43,7 +43,7 @@
Computing dynamical matrix for
q = ( 0.00000 0.00000 0.00000 )
49 Sym.Ops. (with q -> -q+G )
@ -74,66 +74,66 @@
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
PHONON : 0.65s CPU time, 0.83s wall time
PHONON : 0.74s CPU time, 1.62s wall time
Alpha used in Ewald sum = 0.7000
Electric Fields Calculation
iter # 1 total cpu time : 5.9 secs av.it.: 5.5
iter # 1 total cpu time : 4.1 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-06
iter # 2 total cpu time : 8.4 secs av.it.: 9.3
iter # 2 total cpu time : 5.7 secs av.it.: 9.3
thresh= 0.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.337E-07
iter # 3 total cpu time : 10.8 secs av.it.: 9.2
thresh= 0.184E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-09
iter # 3 total cpu time : 7.2 secs av.it.: 9.2
thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-09
iter # 4 total cpu time : 13.3 secs av.it.: 9.3
thresh= 0.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-11
iter # 4 total cpu time : 8.8 secs av.it.: 9.3
thresh= 0.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-11
iter # 5 total cpu time : 15.7 secs av.it.: 9.0
thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-14
iter # 5 total cpu time : 10.3 secs av.it.: 9.0
thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 13.806427265 0.000000000 0.000000000 )
( 0.000000000 13.806427265 0.000000000 )
( 0.000000000 0.000000000 13.806427265 )
( 13.806427749 -0.000000000 0.000000000 )
( 0.000000000 13.806427749 -0.000000000 )
( 0.000000000 -0.000000000 13.806427749 )
Effective charges E-U in cartesian axis
atom 1
( -0.07568 0.00000 0.00000 )
( 0.00000 -0.07568 0.00000 )
( 0.00000 0.00000 -0.07568 )
( -0.07569 0.00000 0.00000 )
( 0.00000 -0.07569 0.00000 )
( 0.00000 0.00000 -0.07569 )
atom 2
( -0.07568 0.00000 0.00000 )
( 0.00000 -0.07568 0.00000 )
( 0.00000 0.00000 -0.07568 )
( -0.07569 0.00000 -0.00000 )
( 0.00000 -0.07569 -0.00000 )
( -0.00000 -0.00000 -0.07569 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 17.8 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-06
iter # 1 total cpu time : 11.7 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-06
iter # 2 total cpu time : 20.2 secs av.it.: 9.6
thresh= 0.436E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.329E-08
iter # 2 total cpu time : 13.3 secs av.it.: 9.7
thresh= 0.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.327E-08
iter # 3 total cpu time : 22.6 secs av.it.: 9.6
thresh= 0.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-10
iter # 3 total cpu time : 14.9 secs av.it.: 9.6
thresh= 0.572E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-10
iter # 4 total cpu time : 25.0 secs av.it.: 8.9
thresh= 0.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-13
iter # 4 total cpu time : 16.4 secs av.it.: 8.9
thresh= 0.577E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.337E-13
iter # 5 total cpu time : 27.4 secs av.it.: 9.5
thresh= 0.178E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.309E-15
iter # 5 total cpu time : 18.0 secs av.it.: 9.6
thresh= 0.184E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.359E-15
End of self-consistent calculation
@ -144,25 +144,25 @@
Self-consistent Calculation
iter # 1 total cpu time : 29.1 secs av.it.: 5.0
iter # 1 total cpu time : 19.1 secs av.it.: 5.1
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-06
iter # 2 total cpu time : 31.5 secs av.it.: 9.6
thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-08
iter # 2 total cpu time : 20.7 secs av.it.: 9.7
thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-08
iter # 3 total cpu time : 34.0 secs av.it.: 9.5
thresh= 0.692E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-10
iter # 3 total cpu time : 22.3 secs av.it.: 9.5
thresh= 0.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.441E-10
iter # 4 total cpu time : 36.4 secs av.it.: 9.4
thresh= 0.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.941E-13
iter # 4 total cpu time : 23.8 secs av.it.: 9.4
thresh= 0.664E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.972E-13
iter # 5 total cpu time : 38.8 secs av.it.: 9.7
thresh= 0.307E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-14
iter # 5 total cpu time : 25.4 secs av.it.: 9.8
thresh= 0.312E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
@ -170,105 +170,105 @@
Dielectric constant in cartesian axis
( 13.80643 0.00000 0.00000 )
( 0.00000 13.80643 0.00000 )
( 0.00000 0.00000 13.80643 )
( -0.00000 13.80643 -0.00000 )
( 0.00000 -0.00000 13.80643 )
Effective charges E-U in cartesian axis
atom 1
( -0.07568 0.00000 0.00000 )
( 0.00000 -0.07568 0.00000 )
( 0.00000 0.00000 -0.07568 )
( -0.07569 0.00000 0.00000 )
( 0.00000 -0.07569 0.00000 )
( 0.00000 0.00000 -0.07569 )
atom 2
( -0.07568 0.00000 0.00000 )
( 0.00000 -0.07568 0.00000 )
( 0.00000 0.00000 -0.07568 )
( -0.07569 0.00000 -0.00000 )
( 0.00000 -0.07569 -0.00000 )
( -0.00000 -0.00000 -0.07569 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 0.105012 [THz] = 3.502852 [cm-1]
omega( 2) = 0.105012 [THz] = 3.502852 [cm-1]
omega( 3) = 0.105012 [THz] = 3.502852 [cm-1]
omega( 4) = 15.294047 [THz] = 510.157875 [cm-1]
omega( 5) = 15.294047 [THz] = 510.157875 [cm-1]
omega( 6) = 15.294047 [THz] = 510.157875 [cm-1]
omega( 1) = 0.099429 [THz] = 3.316633 [cm-1]
omega( 2) = 0.099429 [THz] = 3.316633 [cm-1]
omega( 3) = 0.099429 [THz] = 3.316633 [cm-1]
omega( 4) = 15.294015 [THz] = 510.156815 [cm-1]
omega( 5) = 15.294015 [THz] = 510.156815 [cm-1]
omega( 6) = 15.294015 [THz] = 510.156815 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
omega( 1 - 3) = 3.5 [cm-1] --> T_1u G_15 G_4- I
omega( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I
omega( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R
**************************************************************************
PHONON : 38.88s CPU time, 52.36s wall time
PHONON : 25.46s CPU time, 27.67s wall time
INITIALIZATION:
phq_setup : 0.01s CPU
phq_init : 0.09s CPU
phq_init : 0.09s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.02s CPU
phq_init : 0.14s CPU
phq_init : 0.14s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg)
init_us_1 : 0.05s CPU
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 15.01s CPU
solve_e : 9.51s CPU
dielec : 0.00s CPU
zstar_eu : 0.47s CPU
zstar_eu : 0.33s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.02s CPU
phqscf : 22.71s CPU
dynmatrix : 0.02s CPU
phqscf : 22.71s CPU
solve_linter : 22.67s CPU ( 2 calls, 11.335 s avg)
drhodv : 0.04s CPU ( 2 calls, 0.020 s avg)
dynmat0 : 0.02s CPU
dynmat0 : 0.03s CPU
phqscf : 14.84s CPU
dynmatrix : 0.01s CPU
phqscf : 14.84s CPU
solve_linter : 14.79s CPU ( 2 calls, 7.397 s avg)
drhodv : 0.05s CPU ( 2 calls, 0.023 s avg)
dynmat0 : 0.03s CPU
dynmat_us : 0.02s CPU
d2ionq : 0.00s CPU
dynmat_us : 0.02s CPU
phqscf : 22.71s CPU
solve_linter : 22.67s CPU ( 2 calls, 11.335 s avg)
solve_linter : 22.67s CPU ( 2 calls, 11.335 s avg)
dvqpsi_us : 0.89s CPU ( 120 calls, 0.007 s avg)
ortho : 0.08s CPU ( 300 calls, 0.000 s avg)
cgsolve : 29.35s CPU ( 480 calls, 0.061 s avg)
incdrhoscf : 3.05s CPU ( 450 calls, 0.007 s avg)
vpsifft : 1.49s CPU ( 240 calls, 0.006 s avg)
dv_of_drho : 0.13s CPU ( 45 calls, 0.003 s avg)
mix_pot : 0.09s CPU ( 15 calls, 0.006 s avg)
symdvscf : 1.48s CPU ( 10 calls, 0.148 s avg)
dvqpsi_us : 0.89s CPU ( 120 calls, 0.007 s avg)
dvqpsi_us_on : 0.03s CPU ( 120 calls, 0.000 s avg)
cgsolve : 29.35s CPU ( 480 calls, 0.061 s avg)
ch_psi : 28.73s CPU ( 5043 calls, 0.006 s avg)
ch_psi : 28.73s CPU ( 5043 calls, 0.006 s avg)
h_psiq : 27.53s CPU ( 5043 calls, 0.005 s avg)
last : 1.10s CPU ( 5043 calls, 0.000 s avg)
h_psiq : 27.53s CPU ( 5043 calls, 0.005 s avg)
firstfft : 13.03s CPU ( 18257 calls, 0.001 s avg)
secondfft : 12.65s CPU ( 18257 calls, 0.001 s avg)
add_vuspsi : 0.68s CPU ( 5043 calls, 0.000 s avg)
incdrhoscf : 3.05s CPU ( 450 calls, 0.007 s avg)
phqscf : 14.84s CPU
solve_linter : 14.79s CPU ( 2 calls, 7.397 s avg)
solve_linter : 14.79s CPU ( 2 calls, 7.397 s avg)
dvqpsi_us : 0.64s CPU ( 120 calls, 0.005 s avg)
ortho : 0.06s CPU ( 300 calls, 0.000 s avg)
cgsolve : 19.40s CPU ( 480 calls, 0.040 s avg)
incdrhoscf : 1.75s CPU ( 450 calls, 0.004 s avg)
vpsifft : 0.93s CPU ( 240 calls, 0.004 s avg)
dv_of_drho : 0.10s CPU ( 45 calls, 0.002 s avg)
mix_pot : 0.04s CPU ( 15 calls, 0.003 s avg)
symdvscf : 0.71s CPU ( 10 calls, 0.071 s avg)
dvqpsi_us : 0.64s CPU ( 120 calls, 0.005 s avg)
dvqpsi_us_on : 0.05s CPU ( 120 calls, 0.000 s avg)
cgsolve : 19.40s CPU ( 480 calls, 0.040 s avg)
ch_psi : 19.02s CPU ( 5033 calls, 0.004 s avg)
ch_psi : 19.02s CPU ( 5033 calls, 0.004 s avg)
h_psiq : 17.92s CPU ( 5033 calls, 0.004 s avg)
last : 0.96s CPU ( 5033 calls, 0.000 s avg)
h_psiq : 17.92s CPU ( 5033 calls, 0.004 s avg)
firstfft : 8.29s CPU ( 18286 calls, 0.000 s avg)
secondfft : 8.08s CPU ( 18286 calls, 0.000 s avg)
add_vuspsi : 0.35s CPU ( 5033 calls, 0.000 s avg)
incdrhoscf : 1.75s CPU ( 450 calls, 0.004 s avg)
General routines
ccalbec : 0.55s CPU ( 10936 calls, 0.000 s avg)
cft3 : 0.12s CPU ( 139 calls, 0.001 s avg)
cft3s : 30.27s CPU ( 44086 calls, 0.001 s avg)
davcio : 0.03s CPU ( 1878 calls, 0.000 s avg)
ccalbec : 0.90s CPU ( 10916 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 139 calls, 0.001 s avg)
cft3s : 18.77s CPU ( 44144 calls, 0.000 s avg)
davcio : 0.02s CPU ( 1878 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 10 calls, 0.000 s avg)

510
examples/example02/reference/si.phX.out
View File

@ -1,9 +1,291 @@
Program PHONON v.3.2cvs starts ...
Today is 26Jul2007 at 2:37:49
Today is 13Sep2007 at 13:26:43
Ultrasoft (Vanderbilt) Pseudopotentials
Calculation of q = 1.0000 0.0000 0.0000
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.0000
number of iterations used = 0 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.200000 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) = ( -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)
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 Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08000 Si( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 21) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0625000
k( 22) = ( 1.3750000 -0.1250000 0.1250000), wk = 0.0000000
k( 23) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0625000
k( 24) = ( 1.6250000 -0.1250000 0.1250000), wk = 0.0000000
k( 25) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 1.8750000 -0.1250000 0.1250000), wk = 0.0000000
k( 27) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000
k( 28) = ( 1.3750000 0.1250000 -0.3750000), wk = 0.0000000
k( 29) = ( 0.3750000 0.1250000 -0.6250000), wk = 0.1250000
k( 30) = ( 1.3750000 0.1250000 -0.6250000), wk = 0.0000000
k( 31) = ( 0.6250000 -0.3750000 0.1250000), wk = 0.1250000
k( 32) = ( 1.6250000 -0.3750000 0.1250000), wk = 0.0000000
k( 33) = ( 0.3750000 0.1250000 -0.8750000), wk = 0.1250000
k( 34) = ( 1.3750000 0.1250000 -0.8750000), wk = 0.0000000
k( 35) = ( 0.8750000 -0.3750000 0.1250000), wk = 0.1250000
k( 36) = ( 1.8750000 -0.3750000 0.1250000), wk = 0.0000000
k( 37) = ( 0.6250000 0.1250000 -0.6250000), wk = 0.1250000
k( 38) = ( 1.6250000 0.1250000 -0.6250000), wk = 0.0000000
k( 39) = ( 0.6250000 -0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.6250000 -0.3750000 0.3750000), wk = 0.0000000
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)
NL pseudopotentials 0.04 Mb ( 350, 8)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 350, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.00 Mb ( 8000, 0)
The potential is recalculated from file :
si.save/charge-density.xml
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.12 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 2.67 secs
End of band structure calculation
k = 0.1250 0.1250 0.1250 band energies (ev):
-5.6039 4.6467 5.9568 5.9568
k = 1.1250 0.1250 0.1250 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.1250 0.3750 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.1250 0.1250 0.3750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.1250 0.6250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.1250 0.1250 0.6250 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.1250 0.8750 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.1250 0.1250 0.8750 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.1250 0.3750 0.3750 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.1250 0.3750 0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.1250 0.3750 0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.1250 0.3750 0.8750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.1250 0.3750 0.8750 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.6250 0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.1250 0.6250 0.6250 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.3750 0.3750 band energies (ev):
-4.0849 0.2304 5.1432 5.1432
k = 1.3750 0.3750 0.3750 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 0.3750 0.3750 0.6250 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 1.3750 0.3750 0.6250 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 0.3750-0.1250 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.3750-0.1250 0.1250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.6250-0.1250 0.1250 band energies (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.6250-0.1250 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.8750-0.1250 0.1250 band energies (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.8750-0.1250 0.1250 band energies (ev):
-5.6039 4.6467 5.9568 5.9568
k = 0.3750 0.1250-0.3750 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.3750 0.1250-0.3750 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.3750 0.1250-0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.3750 0.1250-0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.6250-0.3750 0.1250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.6250-0.3750 0.1250 band energies (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.1250-0.8750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.3750 0.1250-0.8750 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.8750-0.3750 0.1250 band energies (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.8750-0.3750 0.1250 band energies (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.6250 0.1250-0.6250 band energies (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.6250 0.1250-0.6250 band energies (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.6250-0.3750 0.3750 band energies (ev):
-3.3347 -0.5842 3.9340 4.6556
k = 1.6250-0.3750 0.3750 band energies (ev):
-4.0849 0.2304 5.1432 5.1432
bravais-lattice index = 2
@ -43,7 +325,7 @@
Computing dynamical matrix for
q = ( 1.00000 0.00000 0.00000 )
17 Sym.Ops. (with q -> -q+G )
@ -106,7 +388,7 @@
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
PHONON : 0.78s CPU time, 1.05s wall time
PHONON : 3.36s CPU time, 3.58s wall time
Alpha used in Ewald sum = 0.7000
@ -116,23 +398,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 3.2 secs av.it.: 5.6
iter # 1 total cpu time : 4.9 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-04
iter # 2 total cpu time : 6.4 secs av.it.: 9.0
iter # 2 total cpu time : 7.0 secs av.it.: 8.9
thresh= 0.432E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-04
iter # 3 total cpu time : 9.3 secs av.it.: 8.3
thresh= 0.504E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.517E-08
iter # 3 total cpu time : 8.9 secs av.it.: 8.3
thresh= 0.504E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-08
iter # 4 total cpu time : 12.4 secs av.it.: 8.8
thresh= 0.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.749E-10
iter # 4 total cpu time : 11.0 secs av.it.: 8.8
thresh= 0.720E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.748E-10
iter # 5 total cpu time : 15.5 secs av.it.: 8.6
thresh= 0.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-11
iter # 5 total cpu time : 13.0 secs av.it.: 8.6
thresh= 0.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-11
iter # 6 total cpu time : 18.6 secs av.it.: 8.6
thresh= 0.149E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.708E-14
iter # 6 total cpu time : 15.0 secs av.it.: 8.6
thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-14
End of self-consistent calculation
@ -143,20 +425,20 @@
Self-consistent Calculation
iter # 1 total cpu time : 20.7 secs av.it.: 4.5
iter # 1 total cpu time : 16.4 secs av.it.: 4.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-07
iter # 2 total cpu time : 23.9 secs av.it.: 9.3
iter # 2 total cpu time : 18.5 secs av.it.: 9.3
thresh= 0.110E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.550E-09
iter # 3 total cpu time : 27.0 secs av.it.: 8.7
thresh= 0.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-10
iter # 3 total cpu time : 20.5 secs av.it.: 8.7
thresh= 0.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-10
iter # 4 total cpu time : 30.1 secs av.it.: 8.7
thresh= 0.448E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-13
iter # 4 total cpu time : 22.5 secs av.it.: 8.6
thresh= 0.449E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.243E-13
iter # 5 total cpu time : 33.4 secs av.it.: 9.4
thresh= 0.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.739E-16
iter # 5 total cpu time : 24.7 secs av.it.: 9.5
thresh= 0.156E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.703E-16
End of self-consistent calculation
@ -167,25 +449,25 @@
Self-consistent Calculation
iter # 1 total cpu time : 35.8 secs av.it.: 5.5
iter # 1 total cpu time : 26.2 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E-05
iter # 2 total cpu time : 39.0 secs av.it.: 9.3
thresh= 0.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-05
iter # 2 total cpu time : 28.3 secs av.it.: 9.3
thresh= 0.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-05
iter # 3 total cpu time : 42.1 secs av.it.: 8.8
thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-09
iter # 3 total cpu time : 30.4 secs av.it.: 8.8
thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-09
iter # 4 total cpu time : 45.2 secs av.it.: 8.6
thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-11
iter # 4 total cpu time : 32.4 secs av.it.: 8.6
thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-11
iter # 5 total cpu time : 48.3 secs av.it.: 8.7
thresh= 0.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.456E-14
iter # 5 total cpu time : 34.4 secs av.it.: 8.8
thresh= 0.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.449E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 1.000000000 0.000000000 0.000000000
@ -197,74 +479,114 @@
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 4.209773 [THz] = 140.423851 [cm-1]
omega( 2) = 4.209773 [THz] = 140.423851 [cm-1]
omega( 3) = 12.237897 [THz] = 408.215021 [cm-1]
omega( 4) = 12.237897 [THz] = 408.215021 [cm-1]
omega( 5) = 13.745600 [THz] = 458.506922 [cm-1]
omega( 6) = 13.745600 [THz] = 458.506922 [cm-1]
omega( 1) = 4.209766 [THz] = 140.423605 [cm-1]
omega( 2) = 4.209766 [THz] = 140.423605 [cm-1]
omega( 3) = 12.237893 [THz] = 408.214893 [cm-1]
omega( 4) = 12.237893 [THz] = 408.214893 [cm-1]
omega( 5) = 13.745634 [THz] = 458.508058 [cm-1]
omega( 6) = 13.745634 [THz] = 458.508058 [cm-1]
**************************************************************************
PHONON : 48.35s CPU time, 57.44s wall time
PWSCF : 33.91s CPU
init_run : 0.12s CPU
electrons : 2.56s CPU
electrons : 2.56s CPU
c_bands : 2.56s CPU
v_of_rho : 0.01s CPU ( 2 calls, 0.004 s avg)
v_h : 0.00s CPU ( 2 calls, 0.001 s avg)
v_xc : 0.01s CPU ( 2 calls, 0.003 s avg)
c_bands : 2.56s CPU
init_us_2 : 0.11s CPU ( 460 calls, 0.000 s avg)
cegterg : 2.17s CPU ( 40 calls, 0.054 s avg)
wfcrot : 0.36s CPU ( 40 calls, 0.009 s avg)
cegterg : 2.17s CPU ( 40 calls, 0.054 s avg)
h_psi : 2.10s CPU ( 544 calls, 0.004 s avg)
g_psi : 0.03s CPU ( 464 calls, 0.000 s avg)
overlap : 0.10s CPU ( 464 calls, 0.000 s avg)
diagh : 0.00s CPU ( 2 calls, 0.000 s avg)
diaghg : 0.15s CPU ( 504 calls, 0.000 s avg)
update : 0.05s CPU ( 464 calls, 0.000 s avg)
last : 1.20s CPU ( 6114 calls, 0.000 s avg)
h_psi : 2.10s CPU ( 544 calls, 0.004 s avg)
init : 0.56s CPU ( 6500 calls, 0.000 s avg)
firstfft : 11.67s CPU ( 23893 calls, 0.000 s avg)
secondfft : 11.39s CPU ( 23893 calls, 0.000 s avg)
add_vuspsi : 0.45s CPU ( 6500 calls, 0.000 s avg)
s_psi : 0.08s CPU ( 12552 calls, 0.000 s avg)
General routines
ccalbec : 1.15s CPU ( 13776 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 103 calls, 0.001 s avg)
cft3s : 26.83s CPU ( 58164 calls, 0.000 s avg)
davcio : 0.03s CPU ( 2730 calls, 0.000 s avg)
PHONON : 34.45s CPU time, 36.06s wall time
INITIALIZATION:
phq_setup : 0.00s CPU
phq_init : 0.11s CPU
phq_init : 0.11s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.04s CPU
phq_init : 0.15s CPU
phq_init : 0.15s CPU
init_vloc : 0.01s CPU ( 3 calls, 0.002 s avg)
init_us_1 : 0.09s CPU ( 2 calls, 0.045 s avg)
DYNAMICAL MATRIX:
dynmat0 : 0.03s CPU
phqscf : 47.52s CPU
dynmatrix : 0.02s CPU
phqscf : 47.52s CPU
solve_linter : 47.45s CPU ( 3 calls, 15.817 s avg)
drhodv : 0.07s CPU ( 3 calls, 0.023 s avg)
dynmat0 : 0.03s CPU
dynmat_us : 0.02s CPU
d2ionq : 0.01s CPU
dynmat_us : 0.02s CPU
phqscf : 47.52s CPU
solve_linter : 47.45s CPU ( 3 calls, 15.817 s avg)
solve_linter : 47.45s CPU ( 3 calls, 15.817 s avg)
dvqpsi_us : 1.27s CPU ( 120 calls, 0.011 s avg)
dynmat0 : 0.04s CPU
phqscf : 31.04s CPU
dynmatrix : 0.01s CPU
phqscf : 31.04s CPU
solve_linter : 30.96s CPU ( 3 calls, 10.319 s avg)
drhodv : 0.09s CPU ( 3 calls, 0.029 s avg)
dynmat0 : 0.04s CPU
dynmat_us : 0.03s CPU
d2ionq : 0.00s CPU
dynmat_us : 0.03s CPU
phqscf : 31.04s CPU
solve_linter : 30.96s CPU ( 3 calls, 10.319 s avg)
solve_linter : 30.96s CPU ( 3 calls, 10.319 s avg)
dvqpsi_us : 0.66s CPU ( 120 calls, 0.005 s avg)
ortho : 0.13s CPU ( 640 calls, 0.000 s avg)
cgsolve : 37.15s CPU ( 640 calls, 0.058 s avg)
incdrhoscf : 4.51s CPU ( 640 calls, 0.007 s avg)
vpsifft : 3.45s CPU ( 520 calls, 0.007 s avg)
dv_of_drho : 0.11s CPU ( 32 calls, 0.003 s avg)
mix_pot : 0.04s CPU ( 16 calls, 0.002 s avg)
symdvscf : 0.54s CPU ( 16 calls, 0.034 s avg)
dvqpsi_us : 1.27s CPU ( 120 calls, 0.011 s avg)
dvqpsi_us_on : 0.09s CPU ( 120 calls, 0.001 s avg)
cgsolve : 37.15s CPU ( 640 calls, 0.058 s avg)
ch_psi : 36.28s CPU ( 5960 calls, 0.006 s avg)
ch_psi : 36.28s CPU ( 5960 calls, 0.006 s avg)
h_psiq : 34.78s CPU ( 5960 calls, 0.006 s avg)
last : 1.40s CPU ( 5960 calls, 0.000 s avg)
h_psiq : 34.78s CPU ( 5960 calls, 0.006 s avg)
firstfft : 17.04s CPU ( 21889 calls, 0.001 s avg)
secondfft : 15.87s CPU ( 21889 calls, 0.001 s avg)
add_vuspsi : 0.38s CPU ( 5960 calls, 0.000 s avg)
incdrhoscf : 4.51s CPU ( 640 calls, 0.007 s avg)
cgsolve : 24.74s CPU ( 640 calls, 0.039 s avg)
incdrhoscf : 2.69s CPU ( 640 calls, 0.004 s avg)
vpsifft : 2.19s CPU ( 520 calls, 0.004 s avg)
dv_of_drho : 0.07s CPU ( 32 calls, 0.002 s avg)
mix_pot : 0.03s CPU ( 16 calls, 0.002 s avg)
symdvscf : 0.26s CPU ( 16 calls, 0.016 s avg)
dvqpsi_us : 0.66s CPU ( 120 calls, 0.005 s avg)
dvqpsi_us_on : 0.03s CPU ( 120 calls, 0.000 s avg)
cgsolve : 24.74s CPU ( 640 calls, 0.039 s avg)
ch_psi : 24.28s CPU ( 5956 calls, 0.004 s avg)
ch_psi : 24.28s CPU ( 5956 calls, 0.004 s avg)
h_psiq : 22.95s CPU ( 5956 calls, 0.004 s avg)
last : 1.20s CPU ( 6114 calls, 0.000 s avg)
h_psiq : 22.95s CPU ( 5956 calls, 0.004 s avg)
firstfft : 11.67s CPU ( 23893 calls, 0.000 s avg)
secondfft : 11.39s CPU ( 23893 calls, 0.000 s avg)
add_vuspsi : 0.45s CPU ( 6500 calls, 0.000 s avg)
incdrhoscf : 2.69s CPU ( 640 calls, 0.004 s avg)
General routines
ccalbec : 0.86s CPU ( 13240 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 100 calls, 0.001 s avg)
cft3s : 40.23s CPU ( 54156 calls, 0.001 s avg)
davcio : 0.04s CPU ( 2690 calls, 0.000 s avg)
ccalbec : 1.15s CPU ( 13776 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 103 calls, 0.001 s avg)
cft3s : 26.83s CPU ( 58164 calls, 0.000 s avg)
davcio : 0.03s CPU ( 2730 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 16 calls, 0.000 s avg)

144
examples/example02/reference/si.phXsingle.out
View File

@ -1,6 +1,6 @@
Program PHONON v.3.2cvs starts ...
Today is 26Jul2007 at 2:39:14
Today is 13Sep2007 at 13:27:37
Ultrasoft (Vanderbilt) Pseudopotentials
@ -43,7 +43,7 @@
Computing dynamical matrix for
q = ( 1.00000 0.00000 0.00000 )
2 Sym.Ops. (no q -> -q+G )
@ -330,7 +330,7 @@
Representation 6 1 modes - Not done in this run
Compute atoms: 1,
PHONON : 3.03s CPU time, 3.91s wall time
PHONON : 3.04s CPU time, 3.48s wall time
Alpha used in Ewald sum = 0.7000
@ -340,23 +340,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 10.1 secs av.it.: 5.2
iter # 1 total cpu time : 7.7 secs av.it.: 5.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.781E-05
iter # 2 total cpu time : 19.6 secs av.it.: 8.6
iter # 2 total cpu time : 14.1 secs av.it.: 8.6
thresh= 0.280E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-05
iter # 3 total cpu time : 28.2 secs av.it.: 8.2
thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-09
iter # 3 total cpu time : 20.1 secs av.it.: 8.2
thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-09
iter # 4 total cpu time : 37.8 secs av.it.: 8.2
iter # 4 total cpu time : 26.2 secs av.it.: 8.2
thresh= 0.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-10
iter # 5 total cpu time : 47.2 secs av.it.: 8.0
thresh= 0.344E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-13
iter # 5 total cpu time : 32.2 secs av.it.: 8.0
thresh= 0.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-13
iter # 6 total cpu time : 57.1 secs av.it.: 8.5
thresh= 0.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.614E-15
iter # 6 total cpu time : 38.5 secs av.it.: 8.6
thresh= 0.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.618E-15
End of self-consistent calculation
@ -364,72 +364,72 @@
Dynamical matrix:
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 2 -0.000001 0.000001
3 3 0.244348 0.000000
3 4 0.000000 0.000000
3 5 -0.202438 0.000000
3 6 0.000000 0.000000
PHONON : 0m57.23s CPU time, 1m 5.87s wall time
3 4 0.000000 -0.000000
3 5 -0.202438 -0.000000
3 6 0.000001 -0.000001
PHONON : 38.63s CPU time, 41.15s wall time
INITIALIZATION:
phq_setup : 0.01s CPU
phq_init : 0.17s CPU
phq_init : 0.17s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 0.03s CPU
phq_setup : 0.00s CPU
phq_init : 0.24s CPU
phq_init : 0.24s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg)
init_us_1 : 0.04s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.13s CPU
phqscf : 54.07s CPU
dynmat0 : 0.16s CPU
phqscf : 35.43s CPU
dynmatrix : 0.00s CPU
phqscf : 54.07s CPU
solve_linter : 53.99s CPU
drhodv : 0.08s CPU
dynmat0 : 0.13s CPU
dynmat_us : 0.12s CPU
d2ionq : 0.01s CPU
dynmat_us : 0.12s CPU
phqscf : 54.07s CPU
solve_linter : 53.99s CPU
solve_linter : 53.99s CPU
dvqpsi_us : 1.06s CPU ( 128 calls, 0.008 s avg)
ortho : 0.11s CPU ( 768 calls, 0.000 s avg)
cgsolve : 41.63s CPU ( 768 calls, 0.054 s avg)
incdrhoscf : 6.23s CPU ( 768 calls, 0.008 s avg)
vpsifft : 4.62s CPU ( 640 calls, 0.007 s avg)
phqscf : 35.43s CPU
solve_linter : 35.34s CPU
drhodv : 0.09s CPU
dynmat0 : 0.16s CPU
dynmat_us : 0.15s CPU
d2ionq : 0.00s CPU
dynmat_us : 0.15s CPU
phqscf : 35.43s CPU
solve_linter : 35.34s CPU
solve_linter : 35.34s CPU
dvqpsi_us : 0.66s CPU ( 128 calls, 0.005 s avg)
ortho : 0.15s CPU ( 768 calls, 0.000 s avg)
cgsolve : 28.24s CPU ( 768 calls, 0.037 s avg)
incdrhoscf : 3.24s CPU ( 768 calls, 0.004 s avg)
vpsifft : 2.71s CPU ( 640 calls, 0.004 s avg)
dv_of_drho : 0.01s CPU ( 6 calls, 0.002 s avg)
mix_pot : 0.01s CPU ( 6 calls, 0.002 s avg)
symdvscf : 0.02s CPU ( 6 calls, 0.003 s avg)
dvqpsi_us : 1.06s CPU ( 128 calls, 0.008 s avg)
dvqpsi_us_on : 0.01s CPU ( 128 calls, 0.000 s avg)
cgsolve : 41.63s CPU ( 768 calls, 0.054 s avg)
ch_psi : 40.76s CPU ( 6777 calls, 0.006 s avg)
ch_psi : 40.76s CPU ( 6777 calls, 0.006 s avg)
h_psiq : 39.66s CPU ( 6777 calls, 0.006 s avg)
last : 1.00s CPU ( 6777 calls, 0.000 s avg)
h_psiq : 39.66s CPU ( 6777 calls, 0.006 s avg)
firstfft : 19.37s CPU ( 25002 calls, 0.001 s avg)
secondfft : 17.75s CPU ( 25002 calls, 0.001 s avg)
add_vuspsi : 0.75s CPU ( 6777 calls, 0.000 s avg)
incdrhoscf : 6.23s CPU ( 768 calls, 0.008 s avg)
mix_pot : 0.01s CPU ( 6 calls, 0.001 s avg)
symdvscf : 0.01s CPU ( 6 calls, 0.001 s avg)
dvqpsi_us : 0.66s CPU ( 128 calls, 0.005 s avg)
dvqpsi_us_on : 0.02s CPU ( 128 calls, 0.000 s avg)
cgsolve : 28.24s CPU ( 768 calls, 0.037 s avg)
ch_psi : 27.73s CPU ( 6780 calls, 0.004 s avg)
ch_psi : 27.73s CPU ( 6780 calls, 0.004 s avg)
h_psiq : 26.23s CPU ( 6780 calls, 0.004 s avg)
last : 1.31s CPU ( 6780 calls, 0.000 s avg)
h_psiq : 26.23s CPU ( 6780 calls, 0.004 s avg)
firstfft : 12.21s CPU ( 25003 calls, 0.000 s avg)
secondfft : 11.91s CPU ( 25003 calls, 0.000 s avg)
add_vuspsi : 0.47s CPU ( 6780 calls, 0.000 s avg)
incdrhoscf : 3.24s CPU ( 768 calls, 0.004 s avg)
General routines
ccalbec : 0.77s CPU ( 16114 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 22 calls, 0.000 s avg)
cft3s : 46.73s CPU ( 62426 calls, 0.001 s avg)
ccalbec : 1.35s CPU ( 16120 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 22 calls, 0.001 s avg)
cft3s : 28.77s CPU ( 62428 calls, 0.000 s avg)
davcio : 0.03s CPU ( 4134 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 6 calls, 0.000 s avg)

92
examples/example02/reference/si.scf.out
View File

@ -1,13 +1,13 @@
Program PWSCF v.3.2cvs starts ...
Today is 26Jul2007 at 2:36:48
Today is 13Sep2007 at 13:26:13
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 2
@ -88,9 +88,7 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.23 secs
per-process dynamical memory: 2.9 Mb
total cpu time spent up to now is 0.25 secs
Self-consistent Calculation
@ -104,7 +102,7 @@
Davidson diagonalization with overlap
ethr = 7.75E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.68 secs
total cpu time spent up to now is 0.54 secs
total energy = -15.84097415 Ry
Harris-Foulkes estimate = -16.07539291 Ry
@ -114,7 +112,7 @@
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.86 secs
total cpu time spent up to now is 0.67 secs
total energy = -15.84406636 Ry
Harris-Foulkes estimate = -15.84437081 Ry
@ -124,7 +122,7 @@
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.5
total cpu time spent up to now is 1.10 secs
total cpu time spent up to now is 0.83 secs
total energy = -15.84451020 Ry
Harris-Foulkes estimate = -15.84454237 Ry
@ -134,7 +132,7 @@
Davidson diagonalization with overlap
ethr = 8.86E-07, avg # of iterations = 2.1
total cpu time spent up to now is 1.35 secs
total cpu time spent up to now is 1.01 secs
total energy = -15.84452620 Ry
Harris-Foulkes estimate = -15.84452929 Ry
@ -144,7 +142,7 @@
Davidson diagonalization with overlap
ethr = 8.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.61 secs
total cpu time spent up to now is 1.18 secs
total energy = -15.84452724 Ry
Harris-Foulkes estimate = -15.84452726 Ry
@ -154,7 +152,7 @@
Davidson diagonalization with overlap
ethr = 7.18E-10, avg # of iterations = 2.7
total cpu time spent up to now is 1.89 secs
total cpu time spent up to now is 1.36 secs
End of self-consistent calculation
@ -209,48 +207,48 @@
xc contribution = -4.81493686 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved
convergence has been achieved in 6 iterations
Writing output data file si.save
PWSCF : 1.95s CPU time, 4.43s wall time
PWSCF : 1.42s CPU time, 2.00s wall time
init_run : 0.22s CPU
electrons : 1.66s CPU
electrons : 1.66s CPU
c_bands : 1.35s CPU ( 7 calls, 0.193 s avg)
sum_band : 0.27s CPU ( 7 calls, 0.039 s avg)
v_of_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
v_h : 0.02s CPU ( 7 calls, 0.003 s avg)
v_xc : 0.00s CPU ( 7 calls, 0.000 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 1.35s CPU ( 7 calls, 0.193 s avg)
init_us_2 : 0.05s CPU ( 150 calls, 0.000 s avg)
cegterg : 1.30s CPU ( 70 calls, 0.019 s avg)
sum_band : 0.27s CPU ( 7 calls, 0.039 s avg)
wfcrot : 0.12s CPU ( 10 calls, 0.012 s avg)
cegterg : 1.30s CPU ( 70 calls, 0.019 s avg)
h_psi : 1.31s CPU ( 213 calls, 0.006 s avg)
electrons : 1.11s CPU
electrons : 1.11s CPU
c_bands : 0.87s CPU ( 7 calls, 0.124 s avg)
sum_band : 0.18s CPU ( 7 calls, 0.026 s avg)
v_of_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
v_h : 0.01s CPU ( 7 calls, 0.001 s avg)
v_xc : 0.02s CPU ( 7 calls, 0.003 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.001 s avg)
c_bands : 0.87s CPU ( 7 calls, 0.124 s avg)
init_us_2 : 0.04s CPU ( 150 calls, 0.000 s avg)
cegterg : 0.84s CPU ( 70 calls, 0.012 s avg)
sum_band : 0.18s CPU ( 7 calls, 0.026 s avg)
wfcrot : 0.09s CPU ( 10 calls, 0.009 s avg)
cegterg : 0.84s CPU ( 70 calls, 0.012 s avg)
h_psi : 0.81s CPU ( 213 calls, 0.004 s avg)
g_psi : 0.01s CPU ( 133 calls, 0.000 s avg)
overlap : 0.01s CPU ( 133 calls, 0.000 s avg)
overlap : 0.03s CPU ( 133 calls, 0.000 s avg)
diaghg : 0.04s CPU ( 193 calls, 0.000 s avg)
update : 0.03s CPU ( 133 calls, 0.000 s avg)
last : 0.02s CPU ( 71 calls, 0.000 s avg)
h_psi : 1.31s CPU ( 213 calls, 0.006 s avg)
update : 0.01s CPU ( 133 calls, 0.000 s avg)
last : 0.01s CPU ( 71 calls, 0.000 s avg)
h_psi : 0.81s CPU ( 213 calls, 0.004 s avg)
init : 0.00s CPU ( 213 calls, 0.000 s avg)
firstfft : 0.51s CPU ( 838 calls, 0.001 s avg)
secondfft : 0.72s CPU ( 838 calls, 0.001 s avg)
add_vuspsi : 0.01s CPU ( 213 calls, 0.000 s avg)
firstfft : 0.37s CPU ( 838 calls, 0.000 s avg)
secondfft : 0.37s CPU ( 838 calls, 0.000 s avg)
add_vuspsi : 0.02s CPU ( 213 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 213 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 22 calls, 0.000 s avg)
cft3s : 1.41s CPU ( 1956 calls, 0.001 s avg)
ccalbec : 0.02s CPU ( 213 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 22 calls, 0.001 s avg)
cft3s : 0.83s CPU ( 1956 calls, 0.000 s avg)
davcio : 0.00s CPU ( 220 calls, 0.000 s avg)

84
examples/example02/run_example
View File

@ -138,47 +138,6 @@ $ECHO " running the phonon calculation at Gamma...\c"
$PH_COMMAND < si.phG.in > si.phG.out
$ECHO " done"
# non self-consistent calculation at X
cat > si.nscfX.in << EOF
&control
calculation='phonon'
prefix = 'si'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =18.0,
/
&electrons
conv_thr = 1.0d-8
/
&phonon
xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
EOF
$ECHO " running the nscf calculation at X...\c"
$PW_COMMAND < si.nscfX.in > si.nscfX.out
check_failure $?
$ECHO " done"
# phonon calculation at X
cat > si.phX.in << EOF
phonons of si at X
@ -188,6 +147,7 @@ phonons of si at X
amass(1)=28.08,
outdir='$TMP_DIR/',
fildyn='si.dynX',
lnscf=.true.
/
1.0 0.0 0.0
EOF
@ -347,45 +307,6 @@ $PW_COMMAND < ni.scf.in > ni.scf.out
check_failure $?
$ECHO " done"
# non self-consistent calculation for phonon at X of Ni with US-PP
cat > ni.nscf.in << EOF
&control
calculation='phonon'
restart_mode='from_scratch',
tprnfor = .true.
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =6.65, nat= 1, ntyp= 1,
nspin=2,
starting_magnetization(1)=0.5,
degauss=0.02,
smearing='mp',
occupations='smearing',
ecutwfc =27.0
ecutrho =300.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&phonon
xqq(1) = .00, xqq(2) = .00, xqq(3) = 1.00
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.00 0.00 0.00
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF
$ECHO " running the non-scf calculation for phonon at X of Ni...\c"
$PW_COMMAND < ni.nscf.in > ni.nscf.out
check_failure $?
$ECHO " done"
# phonon calculation at X
cat > ni.phX.in << EOF
phonons of Ni at X
@ -394,7 +315,8 @@ phonons of Ni at X
prefix='ni',
amass(1)=58.6934,
fildyn='nix.dyn',
outdir='$TMP_DIR/'
outdir='$TMP_DIR/',
lnscf=.true.
/
0.0 0.0 1.0
EOF

171
examples/example24/reference/quartz.efg.out
View File

@ -1,171 +0,0 @@
Program POST-PROC v.3.2 starts ...
Today is 8Nov2006 at 5:14:49
nbndx = 24 nbnd = 24 natomwfc = 36 npwx = 9229
nelec = 48.00 nkb = 9 ngl = 5893
N_AEwfc atom 1 : 4
N_AEwfc atom 2 : 4
Si 1 efgr_el -0.015812 -0.046639 0.012527
Si 1 efgr_el -0.046639 0.038043 0.007232
Si 1 efgr_el 0.012527 0.007232 -0.022231
Si 2 efgr_el -0.015812 0.046639 -0.012527
Si 2 efgr_el 0.046639 0.038043 0.007232
Si 2 efgr_el -0.012527 0.007232 -0.022231
Si 3 efgr_el 0.064970 0.000000 0.000000
Si 3 efgr_el 0.000000 -0.042739 -0.014465
Si 3 efgr_el 0.000000 -0.014465 -0.022231
O 4 efgr_el 0.025159 -0.053333 0.029985
O 4 efgr_el -0.053333 -0.024646 0.042630
O 4 efgr_el 0.029985 0.042630 -0.000513
O 5 efgr_el -0.058383 0.005101 -0.051911
O 5 efgr_el 0.005101 0.058896 0.004653
O 5 efgr_el -0.051911 0.004653 -0.000513
O 6 efgr_el 0.033993 0.048233 0.021926
O 6 efgr_el 0.048233 -0.033480 -0.047283
O 6 efgr_el 0.021926 -0.047283 -0.000513
O 7 efgr_el 0.025159 0.053333 -0.029985
O 7 efgr_el 0.053333 -0.024646 0.042630
O 7 efgr_el -0.029985 0.042630 -0.000513
O 8 efgr_el -0.058383 -0.005101 0.051911
O 8 efgr_el -0.005101 0.058896 0.004653
O 8 efgr_el 0.051911 0.004653 -0.000513
O 9 efgr_el 0.033993 -0.048233 -0.021926
O 9 efgr_el -0.048233 -0.033480 -0.047283
O 9 efgr_el -0.021926 -0.047283 -0.000513
Si 1 efg_ion 0.013301 0.040675 -0.011901
Si 1 efg_ion 0.040675 -0.033666 -0.006871
Si 1 efg_ion -0.011901 -0.006871 0.020365
Si 2 efg_ion 0.013301 -0.040675 0.011901
Si 2 efg_ion -0.040675 -0.033666 -0.006871
Si 2 efg_ion 0.011901 -0.006871 0.020365
Si 3 efg_ion -0.057150 0.000000 0.000000
Si 3 efg_ion 0.000000 0.036785 0.013742
Si 3 efg_ion 0.000000 0.013742 0.020365
O 4 efg_ion -0.141457 0.279806 -0.289680
O 4 efg_ion 0.279806 0.134897 -0.327249
O 4 efg_ion -0.289680 -0.327249 0.006559
O 5 efg_ion 0.308128 -0.020238 0.428246
O 5 efg_ion -0.020238 -0.314687 -0.087246
O 5 efg_ion 0.428246 -0.087246 0.006559
O 6 efg_ion -0.176510 -0.259568 -0.138566
O 6 efg_ion -0.259568 0.169951 0.414495
O 6 efg_ion -0.138566 0.414495 0.006559
O 7 efg_ion -0.141457 -0.279806 0.289680
O 7 efg_ion -0.279806 0.134897 -0.327249
O 7 efg_ion 0.289680 -0.327249 0.006559
O 8 efg_ion 0.308128 0.020238 -0.428246
O 8 efg_ion 0.020238 -0.314687 -0.087246
O 8 efg_ion -0.428246 -0.087246 0.006559
O 9 efg_ion -0.176510 0.259568 0.138566
O 9 efg_ion 0.259568 0.169951 0.414495
O 9 efg_ion 0.138566 0.414495 0.006559
Si 1 efg_corr -0.027723 -0.060038 0.016676
Si 1 efg_corr -0.060038 0.041603 0.009628
Si 1 efg_corr 0.016676 0.009628 -0.013880
Si 2 efg_corr -0.027723 0.060038 -0.016676
Si 2 efg_corr 0.060038 0.041603 0.009628
Si 2 efg_corr -0.016676 0.009628 -0.013880
Si 3 efg_corr 0.076266 0.000000 0.000000
Si 3 efg_corr 0.000000 -0.062386 -0.019256
Si 3 efg_corr 0.000000 -0.019256 -0.013880
O 4 efg_corr -0.105308 0.208628 -0.236774
O 4 efg_corr 0.208628 0.099110 -0.261530
O 4 efg_corr -0.236774 -0.261530 0.006198
O 5 efg_corr 0.228683 -0.015798 0.344878
O 5 efg_corr -0.015798 -0.234880 -0.074287
O 5 efg_corr 0.344878 -0.074287 0.006198
O 6 efg_corr -0.132671 -0.192830 -0.108105
O 6 efg_corr -0.192830 0.126474 0.335817
O 6 efg_corr -0.108105 0.335817 0.006198
O 7 efg_corr -0.105308 -0.208628 0.236774
O 7 efg_corr -0.208628 0.099110 -0.261530
O 7 efg_corr 0.236774 -0.261530 0.006198
O 8 efg_corr 0.228683 0.015798 -0.344878
O 8 efg_corr 0.015798 -0.234880 -0.074287
O 8 efg_corr -0.344878 -0.074287 0.006198
O 9 efg_corr -0.132671 0.192830 0.108105
O 9 efg_corr 0.192830 0.126474 0.335817
O 9 efg_corr 0.108105 0.335817 0.006198
Si 1 efg -0.030233 -0.066002 0.017302
Si 1 efg -0.066002 0.045980 0.009989
Si 1 efg 0.017302 0.009989 -0.015747
Si 1 Q= 0.00 10e-30 m^2 Cq= 0.0000 MHz eta= 0.78550
Si 2 efg -0.030233 0.066002 -0.017302
Si 2 efg 0.066002 0.045980 0.009989
Si 2 efg -0.017302 0.009989 -0.015747
Si 2 Q= 0.00 10e-30 m^2 Cq= 0.0000 MHz eta= 0.78550
Si 3 efg 0.084086 0.000000 0.000000
Si 3 efg 0.000000 -0.068340 -0.019978
Si 3 efg 0.000000 -0.019978 -0.015747
Si 3 Q= 0.00 10e-30 m^2 Cq= 0.0000 MHz eta= 0.78550
O 4 efg -0.221606 0.435100 -0.496469
O 4 efg 0.435100 0.209361 -0.546148
O 4 efg -0.496469 -0.546148 0.012244
O 4 Q= 2.55 10e-30 m^2 Cq= 6.0663 MHz eta= 0.21433
O 5 efg 0.478428 -0.030936 0.721213
O 5 efg -0.030936 -0.490672 -0.156880
O 5 efg 0.721213 -0.156880 0.012244
O 5 Q= 2.55 10e-30 m^2 Cq= 6.0663 MHz eta= 0.21433
O 6 efg -0.275188 -0.404164 -0.224744
O 6 efg -0.404164 0.262944 0.703029
O 6 efg -0.224744 0.703029 0.012244
O 6 Q= 2.55 10e-30 m^2 Cq= 6.0663 MHz eta= 0.21433
O 7 efg -0.221606 -0.435100 0.496469
O 7 efg -0.435100 0.209361 -0.546148
O 7 efg 0.496469 -0.546148 0.012244
O 7 Q= 2.55 10e-30 m^2 Cq= 6.0663 MHz eta= 0.21433
O 8 efg 0.478428 0.030936 -0.721213
O 8 efg 0.030936 -0.490672 -0.156880
O 8 efg -0.721213 -0.156880 0.012244
O 8 Q= 2.55 10e-30 m^2 Cq= 6.0663 MHz eta= 0.21433
O 9 efg -0.275188 0.404164 0.224744
O 9 efg 0.404164 0.262944 0.703029
O 9 efg 0.224744 0.703029 0.012244
O 9 Q= 2.55 10e-30 m^2 Cq= 6.0663 MHz eta= 0.21433

330
examples/example24/reference/quartz.scf.out
View File

@ -1,330 +0,0 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 5: 9:57
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
bravais-lattice index = 0
lattice parameter (a_0) = 1.0000 a.u.
unit-cell volume = 762.1083 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 2
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
beta = 0.1000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 1.000000 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) = ( 4.641538 -8.039379 0.000000 )
a(2) = ( 4.641538 8.039379 0.000000 )
a(3) = ( 0.000000 0.000000 10.211800 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.107723 -0.062194 0.000000 )
b(2) = ( 0.107723 0.062194 0.000000 )
b(3) = ( 0.000000 0.000000 0.097926 )
PSEUDO 1 is cc zval = 4.0 lmax= 0 lloc= 0
(in numerical form: 1141 grid points, xmin = 0.00, dx = 0.0000)
PSEUDO 2 is cc zval = 6.0 lmax= 0 lloc= 0
(in numerical form: 1095 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
Si 4.00 28.10000 cc( 1.00)
O 6.00 16.00000 cc( 1.00)
6 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 2.1819869 -3.7793121 3.4039333 )
2 Si tau( 2) = ( 2.1819869 3.7793121 6.8078667 )
3 Si tau( 3) = ( -4.3639737 0.0000000 0.0000000 )
4 O tau( 4) = ( 3.1622796 -1.1777690 2.1894099 )
5 O tau( 5) = ( -0.5611619 3.3274990 5.5933433 )
6 O tau( 6) = ( -2.6011177 -2.1497300 8.9972766 )
7 O tau( 7) = ( 3.1622796 1.1777690 -2.1894099 )
8 O tau( 8) = ( -0.5611619 -3.3274990 4.6184567 )
9 O tau( 9) = ( -2.6011177 2.1497300 1.2145234 )
number of k points= 3
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0538615 0.0000000 0.0244815), wk = 1.0000000
k( 2) = ( 0.0000000 -0.0310969 0.0244815), wk = 0.5000000
k( 3) = ( 0.0000000 0.0310969 0.0244815), wk = 0.5000000
G cutoff = 8.1057 ( 73697 G-vectors) FFT grid: ( 54, 54, 60)
nbndx = 96 nbnd = 24 natomwfc = 36 npwx = 9229
nelec = 48.00 nkb = 9 ngl = 5893
Initial potential from superposition of free atoms
starting charge 40.49982, renormalised to 48.00000
Starting wfc are atomic
total cpu time spent up to now is 9.40 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.69E-03, avg # of iterations = 1.0
total cpu time spent up to now is 38.48 secs
total energy = -216.00085376 Ry
Harris-Foulkes estimate = -212.29381641 Ry
estimated scf accuracy < 0.41686251 Ry
iteration # 2 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 51.27 secs
total energy = -215.90031450 Ry
Harris-Foulkes estimate = -216.00206225 Ry
estimated scf accuracy < 0.31704504 Ry
iteration # 3 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.61E-04, avg # of iterations = 2.0
total cpu time spent up to now is 67.02 secs
total energy = -215.93537638 Ry
Harris-Foulkes estimate = -215.93567595 Ry
estimated scf accuracy < 0.02422065 Ry
iteration # 4 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.05E-05, avg # of iterations = 1.0
total cpu time spent up to now is 79.75 secs
total energy = -215.93687471 Ry
Harris-Foulkes estimate = -215.93580124 Ry
estimated scf accuracy < 0.02475299 Ry
iteration # 5 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.05E-05, avg # of iterations = 1.0
total cpu time spent up to now is 92.51 secs
total energy = -215.92742611 Ry
Harris-Foulkes estimate = -215.93704590 Ry
estimated scf accuracy < 0.03250921 Ry
iteration # 6 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.05E-05, avg # of iterations = 2.0
total cpu time spent up to now is 110.45 secs
total energy = -215.93679136 Ry
Harris-Foulkes estimate = -215.93777249 Ry
estimated scf accuracy < 0.01147713 Ry
iteration # 7 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.39E-05, avg # of iterations = 1.0
total cpu time spent up to now is 123.23 secs
total energy = -215.93074432 Ry
Harris-Foulkes estimate = -215.93684173 Ry
estimated scf accuracy < 0.00922149 Ry
iteration # 8 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.92E-05, avg # of iterations = 2.0
total cpu time spent up to now is 141.17 secs
total energy = -215.93492846 Ry
Harris-Foulkes estimate = -215.93522044 Ry
estimated scf accuracy < 0.00418597 Ry
iteration # 9 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.72E-06, avg # of iterations = 1.0
total cpu time spent up to now is 154.03 secs
total energy = -215.93434552 Ry
Harris-Foulkes estimate = -215.93494270 Ry
estimated scf accuracy < 0.00341804 Ry
iteration # 10 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 7.12E-06, avg # of iterations = 1.0
total cpu time spent up to now is 166.86 secs
total energy = -215.93369722 Ry
Harris-Foulkes estimate = -215.93441506 Ry
estimated scf accuracy < 0.00163047 Ry
iteration # 11 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 183.61 secs
total energy = -215.93394815 Ry
Harris-Foulkes estimate = -215.93394316 Ry
estimated scf accuracy < 0.00001047 Ry
iteration # 12 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 198.91 secs
total energy = -215.93393986 Ry
Harris-Foulkes estimate = -215.93394964 Ry
estimated scf accuracy < 0.00002396 Ry
iteration # 13 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 216.88 secs
total energy = -215.93394361 Ry
Harris-Foulkes estimate = -215.93394368 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 14 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.63E-10, avg # of iterations = 2.0
total cpu time spent up to now is 233.58 secs
total energy = -215.93394370 Ry
Harris-Foulkes estimate = -215.93394370 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 15 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.44E-11, avg # of iterations = 2.0
total cpu time spent up to now is 251.54 secs
total energy = -215.93394373 Ry
Harris-Foulkes estimate = -215.93394371 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 16 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.71E-11, avg # of iterations = 2.0
total cpu time spent up to now is 265.42 secs
total energy = -215.93394372 Ry
Harris-Foulkes estimate = -215.93394373 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 17 ecut= 80.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.69E-11, avg # of iterations = 2.0
total cpu time spent up to now is 283.22 secs
End of self-consistent calculation
k = 0.0539 0.0000 0.0245 ( 9204 PWs) bands (ev):
-16.0924 -15.5940 -14.9998 -14.3378 -14.3152 -14.2575 -5.7057 -4.5396
-3.6730 -2.7022 -2.3776 -2.0459 -0.3368 -0.0085 0.2735 0.7117
0.9898 1.1644 1.5274 1.6875 1.9151 2.1879 2.4118 2.6516
k = 0.0000-0.0311 0.0245 ( 9229 PWs) bands (ev):
-16.3465 -15.5827 -14.7081 -14.3098 -14.2910 -14.2339 -6.1010 -4.6008
-3.2999 -2.7574 -2.4672 -2.2230 -0.3299 0.1948 0.3394 0.7341
0.9730 1.3537 1.4408 1.6995 1.9354 2.0949 2.5228 2.6796
k = 0.0000 0.0311 0.0245 ( 9229 PWs) bands (ev):
-16.3487 -15.5721 -14.7343 -14.3073 -14.2637 -14.2453 -6.1042 -4.6042
-3.2956 -2.7778 -2.4960 -2.1488 -0.2839 0.2503 0.3005 0.5436
0.9146 1.4423 1.5858 1.6723 1.9691 2.0265 2.4294 2.7642
! total energy = -215.93394373 Ry
Harris-Foulkes estimate = -215.93394373 Ry
estimated scf accuracy < 3.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -104.23945666 Ry
hartree contribution = 78.21062086 Ry
xc contribution = -50.94471881 Ry
ewald contribution = -138.96038912 Ry
convergence has been achieved
Writing output data file quartz.save
PWSCF : 4m43.46s CPU time, 4m52.09s wall time
init_run : 9.37s CPU
electrons : 273.82s CPU
electrons : 273.82s CPU
c_bands : 218.79s CPU ( 18 calls, 12.155 s avg)
sum_band : 41.13s CPU ( 18 calls, 2.285 s avg)
v_of_rho : 11.05s CPU ( 18 calls, 0.614 s avg)
v_h : 0.94s CPU ( 18 calls, 0.052 s avg)
v_xc : 10.11s CPU ( 18 calls, 0.562 s avg)
mix_rho : 1.21s CPU ( 18 calls, 0.067 s avg)
c_bands : 218.79s CPU ( 18 calls, 12.155 s avg)
init_us_2 : 0.61s CPU ( 111 calls, 0.005 s avg)
cegterg : 218.40s CPU ( 54 calls, 4.044 s avg)
sum_band : 41.13s CPU ( 18 calls, 2.285 s avg)
wfcrot : 6.45s CPU ( 3 calls, 2.150 s avg)
cegterg : 218.40s CPU ( 54 calls, 4.044 s avg)
h_psi : 208.07s CPU ( 144 calls, 1.445 s avg)
g_psi : 1.21s CPU ( 87 calls, 0.014 s avg)
diaghg : 0.52s CPU ( 138 calls, 0.004 s avg)
update : 4.42s CPU ( 87 calls, 0.051 s avg)
last : 2.07s CPU ( 54 calls, 0.038 s avg)
h_psi : 208.07s CPU ( 144 calls, 1.445 s avg)
init : 0.65s CPU ( 144 calls, 0.005 s avg)
firstfft : 95.38s CPU ( 3329 calls, 0.029 s avg)
secondfft : 95.34s CPU ( 3329 calls, 0.029 s avg)
add_vuspsi : 2.03s CPU ( 144 calls, 0.014 s avg)
General routines
ccalbec : 1.31s CPU ( 144 calls, 0.009 s avg)
cft3 : 6.90s CPU ( 181 calls, 0.038 s avg)
cft3s : 209.49s CPU ( 7954 calls, 0.026 s avg)
davcio : 0.02s CPU ( 165 calls, 0.000 s avg)

155
examples/example24/run_example
View File

@ -1,155 +0,0 @@
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
# function to test the exit status of a job
. ../check_failure.sh
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use efg.x to calculate "
$ECHO "the electric field gradient tensor and the quadrupolar parameters"
$ECHO "of a NMR experiment "
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x efg.x"
PSEUDO_LIST="OPBE_nc.UPF SiPBE_nc.UPF O.recon Si.recon"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > quartz.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='quartz',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=0,
celldm(1)=1.,
nat=9, ntyp=2,
ecutwfc = 80, ecutrho = 320.0
nspin=1,
/
&electrons
conv_thr = 1.0d-8
mixing_beta=0.1
/
ATOMIC_SPECIES
Si 28.1 SiPBE_nc.UPF
O 16. OPBE_nc.UPF
ATOMIC_POSITIONS {crystal}
Si 0.4701 0.00 0.3333333333
Si 0.00 0.4701 0.6666666667
Si -0.4701 -0.4701 0.0
O 0.4139 0.2674 0.2144
O -0.2674 .1465 .5477333333
O -.1465 -0.4139 .8810666667
O 0.2674 0.4139 -0.2144
O .1465 -0.2674 .4522666667
O -0.4139 -.1465 .1189333333
CELL_PARAMETERS {hexagonal}
4.6415377 -8.0393791 0.0
4.6415377 8.0393791 0.0
0.0 0.0 10.211800
K_POINTS {automatic}
2 2 2 1 1 1
EOF
$ECHO " running the scf calculation for quartz...\c"
$PW_COMMAND < quartz.scf.in > quartz.scf.out
check_failure $?
$ECHO " done"
# electic field gradient calculation
cat > quartz.efg.in << EOF
&inputpp
filerec(1)='$PSEUDO_DIR/Si.recon'
filerec(2)='$PSEUDO_DIR/O.recon'
prefix='quartz'
outdir='$TMP_DIR/'
Q(1)=0.0
Q(2)=2.55
/
EOF
# how to run executables
EFG_COMMAND="$PARA_PREFIX $BIN_DIR/efg.x $PARA_POSTFIX"
$ECHO " running efg calculation for quartz...\c"
$EFG_COMMAND < quartz.efg.in > quartz.efg.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"