Lines Matching refs:ECHO

8 if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
10 $ECHO
11 $ECHO "$EXAMPLE_DIR : starting"
12 $ECHO
13 $ECHO "This example tests K-edge X-ray absorption spectra calculation"
14 $ECHO
26 $ECHO
27 $ECHO "  executables directory: $BIN_DIR"
28 $ECHO "  pseudo directory:      $PSEUDO_DIR"
29 $ECHO "  temporary directory:   $TMP_DIR"
30 $ECHO
31 $ECHO "  checking that needed directories and files exist...\c"
36         $ECHO
37         $ECHO "ERROR: $DIR not existent or not a directory"
38         $ECHO "Aborting"
54         $ECHO
55         $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
56         $ECHO "Aborting"
64         $ECHO
65         $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
66         $ECHO "Aborting"
70 $ECHO " done"
77 $ECHO
78 $ECHO "  running pw.x as: $PW_COMMAND"
79 $ECHO "  running xspectra.x as: $X_COMMAND"
80 $ECHO
82 $ECHO
83 $ECHO "WARNING : All these calculations are underconverged"
84 $ECHO "    (These are simple quick tests)  "
85 $ECHO
86 $ECHO
87 $ECHO
90 $ECHO "###########################################"
91 $ECHO "#                  SiO2                   #"
92 $ECHO "#  Calculation of K-edge XAS  without     #"
93 $ECHO "#    a core-hole in the final state       #"
94 $ECHO "#                                         #"
95 $ECHO "#   The parameters of this run are not    #"
96 $ECHO "#     converged. To obtain converged      #"
97 $ECHO "#            parameters see :             #"
98 $ECHO "#      C. Gougoussis, M.Calandra,         #" 
99 $ECHO "#       A. Seitsonen, F. Mauri            #"
100 $ECHO "#   Phys. Rev. B 80, 075102 (2009)        #"
101 $ECHO "###########################################"
104 $ECHO "  cleaning $TMP_DIR...\c"
106 $ECHO " done"
108 $ECHO "  extracting core wavefunction from pseudo...\c"
110 $ECHO " done"
112 $ECHO "#"
113 $ECHO "# self-consistent calculation for SiO2."
114 $ECHO "# Ultrasoft pseudopotentials are being used "
115 $ECHO "#"
164 $ECHO "  running pw.x for SiO2 ...\c"
167 $ECHO " done"
169 $ECHO "#"
170 $ECHO "# xanes calculations : Si K-edge"
171 $ECHO "# ultrasoft pseudopotentials are being used"
172 $ECHO "# cutting occupied states " 
173 $ECHO "#"
174 $ECHO "# x-ray absorption spectrum calculation"
175 $ECHO "# dipolar part"
176 $ECHO "#"
177 $ECHO "# epsilon in the plane direction"
211 $ECHO "  running xspectra.x ...\c"
215 $ECHO " done"
217 $ECHO "#"
218 $ECHO "# epsilon in the c axis direction"
252 $ECHO "  running xspectra.x ...\c"
256 $ECHO " done"
258 $ECHO "#"
259 $ECHO "# example of the restart mode"
260 $ECHO "# a time limit is put is the first calculation"
261 $ECHO "# so that it is not finished at the end of the time"
262 $ECHO "# then one can restart the calculation of the coefficients"
263 $ECHO "# of the continued fraction"
264 $ECHO "#"
265 $ECHO "# calculation 1 : not finished"
300 $ECHO "  running xspectra.x ...\c"
303 $ECHO " done"
304 $ECHO "#"
305 $ECHO "# calculation 2 : finishing the first calculation"
306 $ECHO "# the result should be identical to SiO2.xspectra_dip_c.dat"
307 $ECHO "# copy SiO2.xspectra_dip_restart_1.sav to SiO2.xspectra_dip_restart_2.sav"
343 $ECHO "  running xspectra.x ...\c"
347 $ECHO " done"
348 $ECHO "# SiO2.xspectra_dip_restart_1.sav is not complete"
349 $ECHO "# SiO2.xspectra_dip_restart_2.sav should be complete"