[Pw_forum] tuning band gap with electric field
Yusuf Zuntu
yzunt at yahoo.com
Sun Dec 27 14:17:31 CET 2015
Dear Sohail,
Links below might be of help:
http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html
https://www.mail-archive.com/pw_forum%40pwscf.org/msg27249.html
Yusuf Zuntu
USM
--------------------------------------------
On Sun, 12/27/15, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
Subject: Pw_forum Digest, Vol 101, Issue 27
To: pw_forum at pwscf.org
Date: Sunday, December 27, 2015, 7:00 PM
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Today's Topics:
1. tuning band gap with electric field
(Sohail Ahmad)
2. Set up difficulties (jonfrey2013 at aol.com)
3. weird result of projwfc.x ( ??(PANG
Rui) )
4. Re: a few frequencies in PHONON
calculation (Lorenzo Paulatto)
5. Re: a few frequencies in PHONON
calculation (Andrea Dal Corso)
----------------------------------------------------------------------
Message: 1
Date: Sat, 26 Dec 2015 11:20:01 +0000 (UTC)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
Subject: [Pw_forum] tuning band gap with electric field
To: Plane Wave <pw_forum at pwscf.org>
Message-ID:
<510186658.3405999.1451128801349.JavaMail.yahoo at mail.yahoo.com>
Content-Type: text/plain; charset=UTF-8
Dear All,
I wish to study electric field effect on 2D system
for which i have already calculated band structure without
electric field.
I wish to know if
I have to relax structure with telfield in &control and
efield_cart in &electrons
and then run scf,band,bands as usual with the same tag
or
i can go straightaway to scf,band by inserting telfield in
&control and efield_cart in &electrons
best wishes
Sohail Ahmad
King khalid University
------------------------------
Message: 2
Date: Sat, 26 Dec 2015 07:04:57 -0500
From: jonfrey2013 at aol.com
Subject: [Pw_forum] Set up difficulties
To: pw_forum at pwscf.org
Message-ID: <151de2d6cda-18c3-6d1c at webprd-m107.mail.aol.com>
Content-Type: text/plain; charset="utf-8"
From: Jon Frey, USA, Independent researcher
Attempting to verify QuantumEspresso5.2.1 installation on
Fedora 23 Scientific package
No error on extracting tar files
Compiled with no errors using "make all"
Compiler auto selected serial not parallel install
Run of any pw check program failed , missing pw.x
So looking deeper at docs , found instructions to make pw.x
independently
(Note there is an earlier December post from Olivier Matz
about missing pw.x in build )
pw.x compiled with many warnings about missing includes (
see below)
Looks like it is trying to build a parallel version of pw.x,
and lacks ELPA dependencies?
It did complete and save a pw.x executable and I was able to
run a test file which passed
Several questions
1) Am I safe to run ( for learning and testing
purposes ) or need to adjust the build?
2) What do I need to do to recompile pw.x for
parallel architecture later ( other than to have ELPA
predecessor installed )
3) Are there other dependencies not constructed by
"make all "in other functional modules ?
Fedora 23 Scientific has installed
gcc
gcc c++ Version 5.3.1.2
gcc gfortran Version 5.3.1.2
Running on Intel x86 system 64 bit
_____________________________________-
Trouble shooting sequence
Tried to run
./check-pw.x.j atom-occ1.in
Error
[JonFrey at new-host-3
tests]$ ./check-pw.x.j atom-occ1.in
Downloading Ni.pbe-nd-rrkjus.UPF to
/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/pseudo/...success
Checking atom-occ1..../check-pw.x.j: line 259:
/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW/src/pw.x:
No such file or directory
FAILED with error condition!
Input: atom-occ1.in, Output: atom-occ1.out, Reference:
atom-occ1.ref
I dont find any file pw.x in source folder
Reviewed Code in check routine check-pw.x.j apparently
causing failure
# run the code in the scratch directory
#
cd $ESPRESSO_TMPDIR
$PARA_PREFIX $ESPRESSO_ROOT/PW/src/pw.x $plugin_name
$PARA_POSTFIX \
-i $TESTDIR/$name.in >
$TESTDIR/$name.out
if test $? != 0; then
$ECHO "FAILED with error
condition!"
$ECHO "Input: $name.in, Output:
$name.out, Reference: $name.ref"
$ECHO "Aborting"
exit 1
fi
Searched literature and found deeper level
instruction in PWscf docs to build pw.x
During
pw.x build warnings
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include
-I../iotk/src -I../ELPA/src -I. -c parallel_include.f90
f951: Warning: Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_world.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_images.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c parser.f90 f
951: Warning: Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c autopilot.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c basic_algebra_routines.f90 f951:
Warning: Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c control_flags.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_bands.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-inp
ut -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iot!
k/src -I
../ELPA/src -I. -c noncol.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c recvec.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c becmod.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c cell_base.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c io_files.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-
cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c bfgs_module.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c bspline.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c bz_form.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c set_signal.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c check_stop.f90 f951: Warning: Nonexi
stent include directory ?../ELPA/src?
[-Wmissing-include-dir!
s] gfort
ran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c clocks.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c command_line_options.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fft_types.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fft_base.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c compute_dip
ole.f90 f951: Warning: Nonexistent include directory
?../ELPA/src? [-Wmissing-include-dirs] gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c random_numbers.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c ions_base.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c constraints_module.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c coulomb_vcut.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f
95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../includ!
e -I../i
otk/src -I../ELPA/src -I. -c descriptors.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_pools.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_diag.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c dspev_drv.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c electrons_base.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include
-I../iotk/src -I../ELPA/src -I. -c environment.f90 f951:
Warning: Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c error_handler.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fcp_variables.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fd_gradient.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c
fft_scalar.f90 f951: Warning: Nonexistent include
directory!
?../ELP
A/src? [-Wmissing-include-dirs] gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fft_custom.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fft_parallel.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c fft_interfaces.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c wrappers.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iot
k/src -I../ELPA/src -I. -c kernel_table.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_global.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c xc_rVV10.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c xc_vdW_DF.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c funct.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortr
an -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW!
-I../
include -I../iotk/src -I../ELPA/src -I. -c
generate_function.f90 f951: Warning: Nonexistent include
directory ?../ELPA/src? [-Wmissing-include-dirs] gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c griddim.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c pseudo_types.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c gth.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c libxc_funcs.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src? [-Wmissin
g-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c libxc.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mm_dispersion.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_base.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c mp_wave.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c
open_close_input_file.f90 f951: Warning: Nonexistent
include!
directo
ry ?../ELPA/src? [-Wmissing-include-dirs] gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c paw_variables.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c plugin_flags.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c plugin_arguments.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c plugin_variables.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../iotk/src -I../ELPA/src
-I. -c zhpev_drv.f90 f951: Warning: Nonexistent include
directory ?../ELPA/src? [-Wmissing-include-dirs] gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c ptoolkit.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c qexml.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c qmmm.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c wypos.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-d
irs] gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F!
95 -D__F
FTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_cards.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_namelists.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_xml_fields.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_xml_cards.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_xml.f90 f951: Warning: Nonexistent
include directory ?
../ELPA/src? [-Wmissing-include-dirs] gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c xml_io_base.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c xml_input.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_input.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_ncpp.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../i
otk/src -I../ELPA/src -I. -c uspp.f90 f951: Warning:
Nonexis!
tent inc
lude directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_uspp.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_upf_v1.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_upf_v2.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c upf.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../incl
ude -I../iotk/src -I../ELPA/src -I. -c upf_to_internal.f90
f951: Warning: Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c read_pseudo.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c recvec_subs.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c run_info.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c space_group.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src? [-Wmis
sing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFOR!
TRAN -D_
_STD_F95 -D__FFTW -I../include
-I../iotk/src -I../ELPA/src -I. -c splinelib.f90 f951:
Warning: Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c stick_base.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c stick_set.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c timestep.f90 f951: Warning: Nonexistent
include directory ?../ELPA/src? [-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c tsvdw.f90 f951: Warning: Nonexistent
include directory ?../EL
PA/src? [-Wmissing-include-dirs] gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c wannier_gw.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c wave_base.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c wavefunctions.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c write_upf_v2.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs]
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../incl
ude -I../iotk/src -I../ELPA/src -I. -c ws_base.f90 f951:
War!
ning: No
nexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../ELPA/src -I. -c zdotc_wrapper.f90 f951: Warning:
Nonexistent include directory ?../ELPA/src?
[-Wmissing-include-dirs] ar ruv libqemod.a atom.o
autopilot.o basic_algebra_routines.o becmod.o bfgs_module.o
bspline.o bz_form.o cell_base.o check_stop.o clocks.o
command_line_options.o compute_dipole.o constants.o
constraints_module.o control_flags.o coulomb_vcut.o
descriptors.o dspev_drv.o electrons_base.o environment.o
error_handler.o fcp_variables.o fd_gradient.o fft_base.o
fft_custom.o fft_interfaces.o fft_parallel.o fft_scalar.o
fft_types.o funct.o generate_function.o griddim.o gth.o
input_parameters.o io_files.o io_global.o ions_base.o
kernel_table.o kind.o libxc.o libxc_funcs.o mm_dispersion.o
mp.o mp_bands.o mp_base.o mp_diag.o mp_global.o mp_images.o
mp_pools.o mp_wave.o mp_world.o noncol.o open_close_in
put_file.o parallel_include.o parameters.o parser.o
paw_variables.o plugin_flags.o plugin_arguments.o
plugin_variables.o pseudo_types.o ptoolkit.o qexml.o qmmm.o
radial_grids.o random_numbers.o read_cards.o read_input.o
read_namelists.o read_ncpp.o read_pseudo.o read_upf_v1.o
read_upf_v2.o read_uspp.o read_xml.o read_xml_cards.o
read_xml_fields.o recvec.o recvec_subs.o run_info.o
space_group.o set_signal.o splinelib.o stick_base.o
stick_set.o timestep.o tsvdw.o upf.o upf_to_internal.o
uspp.o version.o wannier_gw.o wannier_new.o wave_base.o
wavefunctions.o wrappers.o write_upf_v2.o ws_base.o
xc_vdW_DF.o xc_rVV10.o xml_input.o xml_io_base.o wypos.o
zdotc_wrapper.o zhpev_drv.o ar:
`u' modifier ignored since `D' is the default (see `U') ar:
creating libqemod.a a - atom.o a - autopilot.o a -
basic_algebra_routines.o a - becmod.o a - bfgs_module.o a -
bspline.o a - bz_form.o a - cell_base.o a - check_stop.o a -
clocks.o a - command_line_options.o a - compute_dipole.o a -
co
nstants.o a - constraints_module.o a - control_flags.o a -
c!
oulomb_v
cut.o a - descriptors.o a - dspev_drv.o a - electrons_base.o
a - environment.o a - error_handler.o a - fcp_variables.o a
- fd_gradient.o a - fft_base.o a - fft_custom.o a -
fft_interfaces.o a - fft_parallel.o a - fft_scalar.o a -
fft_types.o a - funct.o a - generate_function.o a -
griddim.o a - gth.o a - input_parameters.o a - io_files.o a
- io_global.o a - ions_base.o a - kernel_table.o a - kind.o
a - libxc.o a - libxc_funcs.o a - mm_dispersion.o a - mp.o a
- mp_bands.o a - mp_base.o a - mp_diag.o a - mp_global.o a -
mp_images.o a - mp_pools.o a - mp_wave.o a - mp_world.o a -
noncol.o a - open_close_input_file.o a - parallel_include.o
a - parameters.o a - parser.o a - paw_variables.o a -
plugin_flags.o a - plugin_arguments.o a - plugin_variables.o
a - pseudo_types.o a - ptoolkit.o a - qexml.o a - qmmm.o a -
radial_grids.o a - random_numbers.o a - read_cards.o a -
read_input.o a - read_namelists.o a - read_ncpp.o a -
read_pseudo.o a - read_upf_v1.o a - read_upf_v2.o a - read_
uspp.o a - read_xml.o a - read_xml_cards.o a -
read_xml_fields.o a - recvec.o a - recvec_subs.o a -
run_info.o a - space_group.o a - set_signal.o a -
splinelib.o a - stick_base.o a - stick_set.o a - timestep.o
a - tsvdw.o a - upf.o a - upf_to_internal.o a - uspp.o a -
version.o a - wannier_gw.o a - wannier_new.o a - wave_base.o
a - wavefunctions.o a - wrappers.o a - write_upf_v2.o a -
ws_base.o a - xc_vdW_DF.o a - xc_rVV10.o a - xml_input.o a -
xml_io_base.o a - wypos.o a - zdotc_wrapper.o a -
zhpev_drv.o ranlib libqemod.a
make[1]: Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/Modules'
cd install ; make -f extlibs_makefile liblapack make[1]:
Entering directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/install'
touch fake_liblapack.a rm fake_liblapack.a make[1]: Leaving
directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/install'
cd install ; make -f extlibs_makefile libblas make[1]:
Entering directory '/home/Jon
Frey/Downloads/QuantumExpresso/espresso-5.2.1/install'
touch!
fake_li
bblas.a rm fake_libblas.a make[1]: Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/install'
( cd clib ; make TLDEPS= all || exit 1 ) make[1]: Entering
directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/clib'
cc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c customize_signals.c cc -O3
-D__GFORTRAN -D__STD_F95 -D__FFTW -I../include
-c stack.c cc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c c_mkdir.c cc -O3 -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include -c copy.c cc
-O3 -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c cptimer.c cc -O3 -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include -c
eval_infix.c cc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c fft_stick.c cc -O3 -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include -c indici.c cc
-O3 -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c md5.c cc -O3 -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -c md5_from_file.c cc -O3
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c memstat.c cc -O3
-D__GFORTRAN -D__STD_F95 -D__FFTW -I../include
-c ptrace.c cc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -c qsort.c ar ruv clib.a
customize_signals.o stack.o c_mkdir.o copy.o cptimer.o
eval_infix.o fft_stick.o indici.o md5.o md5_from_file.o
memstat.o ptrace.o qsort.o ar: `u' modifier ignored since
`D' is the default (see `U') ar: creating clib.a a -
customize_signals.o a - stack.o a - c_mkdir.o a - copy.o a -
cptimer.o a - eval_infix.o a - fft_stick.o a - indici.o a -
md5.o a - md5_from_file.o a - memstat.o a - ptrace.o a -
qsort.o ranlib clib.a make[1]: Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/clib'
( cd flib ; make TLDEPS= all || exit 1 ) make[1]: Entering
directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/flib'
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c avrec.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTR
AN -D__STD_F95 -D__FFTW -I../include
-I../iotk/src -I../Mo!
dules -I
. -c atomic_number.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c bachel.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c capital.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c cryst_to_car.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c dost.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c erf.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c expint.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c find_free_unit.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../include -I../iotk/src -I../Modules -I. -c
flush_unit.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include
-I../iotk/src -I../Modules -I. -c functionals.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c generate_k_along_lines.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c lsda_functionals.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c more_functionals.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c has_xml.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c iglocal.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c inpfi
le.f90 inpfile.f90:114:67: Warning: Extraneous characters
in!
format
at (1) gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include
-I../iotk/src -I../Modules -I. -c int_to_char.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c invmat.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c invmat_complex.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c latgen.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c linpack.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c metagga.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c matches.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../incl
ude -I../iotk/src -I../Modules -I. -c plot_io.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c radial_gradients.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c rgen.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c recips.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c remove_tot_torque.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c set_hubbard_l.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c simpsn.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c sort.f90 gfortran -O3 -g -x f95-cpp
-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I..!
/iotk/sr
c -I../Modules -I. -c sph_bes.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c sph_dbes.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c transto.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c trimcheck.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c test_input_file.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c date_and_tim.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c volume.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c dylmr2.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../include
-I../iotk/src -I../Modules -I. -c ylmr2.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c wgauss.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c w0gauss.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c w1gauss.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk/src
-I../Modules -I. -c deviatoric.f90 ar ruv flib.a avrec.o
atomic_number.o bachel.o capital.o cryst_to_car.o dost.o
erf.o expint.o find_free_unit.o flush_unit.o functionals.o
generate_k_along_lines.o lsda_functionals.o
more_functionals.o has_xml.o iglocal.o inpfile.o
int_to_char.o invmat.o invmat_complex.o latgen.o linpack.o
metagga.o matches.o plot_io.o radial_gradients.o rgen.o
recips.o remove_tot_torque.o set_hubbard_l.o simp
sn.o sort.o sph_bes.o sph_dbes.o transto.o trimcheck.o
test_!
input_fi
le.o date_and_tim.o volume.o dylmr2.o ylmr2.o wgauss.o
w0gauss.o w1gauss.o deviatoric.o ar: `u' modifier ignored
since `D' is the default (see `U') ar: creating flib.a a -
avrec.o a - atomic_number.o a - bachel.o a - capital.o a -
cryst_to_car.o a - dost.o a - erf.o a - expint.o a -
find_free_unit.o a - flush_unit.o a - functionals.o a -
generate_k_along_lines.o a - lsda_functionals.o a -
more_functionals.o a - has_xml.o a - iglocal.o a - inpfile.o
a - int_to_char.o a - invmat.o a - invmat_complex.o a -
latgen.o a - linpack.o a - metagga.o a - matches.o a -
plot_io.o a - radial_gradients.o a - rgen.o a - recips.o a -
remove_tot_torque.o a - set_hubbard_l.o a - simpsn.o a -
sort.o a - sph_bes.o a - sph_dbes.o a - transto.o a -
trimcheck.o a - test_input_file.o a - date_and_tim.o a -
volume.o a - dylmr2.o a - ylmr2.o a - wgauss.o a - w0gauss.o
a - w1gauss.o a - deviatoric.o ranlib flib.a gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../iotk
/src -I../Modules -I. -c distools.f90 ar ruv ptools.a
distools.o ar: `u' modifier ignored since `D' is the default
(see `U') ar: creating ptools.a a - distools.o ranlib
ptools.a make[1]: Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/flib'
if test -d PW ; then \ ( cd PW ; make TLDEPS= all || exit 1)
; fi make[1]: Entering directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW'
( cd src ; make all || exit 1 ) make[2]: Entering directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW/src'
if test -n "" ; then \ ( cd ../.. ; make || exit 1 ) ;
fi gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
pwscf.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c atomic_wfc_mod.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c ldaU.f90 gfortran -O3 -g
-x f95-cpp-in
put -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I!
../../Mo
dules -c pwcom.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c start_k.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c symm_base.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
a2fmod.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c add_bfield.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c add_efield.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
add_vuspsi.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c add_paw_to_deeq.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c buffers.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
paw_onecenter.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c scf_mod.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
add_vhub_to_deeq.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c realus.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c addusdens.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
addusforce.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c addusstress.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c allocate_fft.f90
gfortran -O3 -g -x f95-cpp
-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src!
-I../..
/Modules -c allocate_locpot.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c paw_exx.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c us_exx.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
exx.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c allocate_nlpot.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c allocate_wfc.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
atomic_rho.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c atomic_wfc.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c average_pp.f9
0 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
acfdt_in_pw.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c newd.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c bp_mod.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
bp_c_phase.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c bp_calc_btq.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c bp_qvan3.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
bp_strings.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c g_psi_mod.f90 gfortran -O3 -g -x
f95-cpp-inp
ut -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I.!
./../Mod
ules -c c_bands.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c c_phase_field.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
orbm_kubo.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c ccgdiagg.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c cdiagh.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c cdiaghg.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
cegterg.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c dynamics_module.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c paw_symmetry.f90 gfort
ran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
paw_init.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c symme.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c xdm_dispersion.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
clean_pw.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c close_files.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c compute_becsum.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
compute_deff.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c compute_dip.f90 gfortran
-O3 -g -x f95-
cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/!
src -I..
/../Modules -c compute_rho.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c compute_qdipol.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
compute_qdipol_so.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c compute_ux.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
coset.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c d_matrix.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c data_structure.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
data_structure_custom.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../.
./Modules -c deriv_drhoc.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c divide_class.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
divide_class_so.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c divide.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
divide_et_impera.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c dqvan2.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c drhoc.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
dvloc_of_g.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c efermig
.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F!
95 -D__F
FTW -I../../iotk/src -I../../Modules -c
efermit.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c esm_cft.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c esm.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c io_rho_xml.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
electrons.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c eqvect.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c martyna_tuckerman.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
ewald.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Module
s -c ewald_dipole.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c fcp.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c find_group.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
forces_bp_efield.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c force_cc.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
force_corr.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c force_ew.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c force_hub.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
force_lc.f90 gfortra
n -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
!
-I../
../iotk/src -I../../Modules -c force_us.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c forces.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
g_psi.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c gen_at_dj.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c gen_at_dy.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
gen_us_dj.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c gen_us_dy.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c get_locals.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
gk_sor
t.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c gradcorr.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c gweights.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
g2_kin.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c h_epsi_her_apply.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c h_epsi_her_set.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
h_1psi.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c h_psi.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c h_psi_meta.f90 gfortran
-O3 -g -x f95
-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk!
/src -I.
./../Modules -c hinit0.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c hinit1.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c init_ns.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
init_q_aeps.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c init_run.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
init_us_1.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c init_us_2.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c init_at_1.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
init_vloc.f90 gfortra
n -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
wyckoff.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c input.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c interpolate.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
irrek.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c iweights.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c kpoint_grid.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
lchk_tauxk.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c make_pointlists.f90 gfortran -O3 -g -x
f95-cpp-input -D_
_GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../M!
odules -
c makov_payne.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c memory_report.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
mix_rho.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c move_ions.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c multable.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
n_plane_waves.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c new_ns.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c new_occ.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
ns_adj.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
non_scf.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c offset_atom_wfc.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c openfil.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c orthoatwfc.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
output_tau.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c para.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
plugin_print_energies.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c plugin_scf_energy.f90
gfortran -O3 -g -x f95-cp
p-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/sr!
c -I../.
./Modules -c plugin_scf_potential.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c plugin_init_ions.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
plugin_init_cell.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
plugin_init_potential.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c plugin_initbase.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
plugin_clean.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c plugin_clock.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
plugin_summary.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
plugin_initialization.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c plugin_ext_forces.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
plugin_int_forces.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c plugin_read_input.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
plus_u_full.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c pw_restart.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
potinit.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c print_clock_pw.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F9
5 -D__FFTW -I../../iotk/src -I../../Modules -c
print_ks_e!
nergies.
f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c punch.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c pw2blip.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c pw2casino.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
pw2casino_write.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c qvan2.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c rcgdiagg.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
rdiagh.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c rdiaghg.f90 gfortran -O3 -g -x
f95-cpp-input -D_
_GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c read_conf_from_file.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
read_file.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c regterg.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c remove_atomic_rho.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
report_mag.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c restart_in_electrons.f90 gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c rho2zeta.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
rotate_wfc.f90 gfortran -O3 -g -x f95-cpp-input -D__
GFORTRAN -D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Mo!
dules -c
rotate_wfc_k.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c rotate_wfc_gamma.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
ruotaijk.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c run_pwscf.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c s_1psi.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c s_psi.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
save_in_cbands.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c save_in_electrons.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
scale_h.f90 gf
ortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
set_kplusq.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c set_kup_and_kdw.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c set_rhoc.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
set_vrs.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c setlocal.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c setqf.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c setup.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
spinor.f90 gfortran -O3 -g -x f95-cpp-input -D__GF
ORTRAN -D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modu!
les -c s
ph_ind.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c stop_run.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c stres_cc.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
stres_ewa.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c stres_gradcorr.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c stres_har.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
stres_hub.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c stres_knl.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c stres_loc.f90 gfortran
-O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c stres_us.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
stres_nonloc_dft.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c stress.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c struct_fact.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
sum_band.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c sumkg.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c sumkt.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c summary.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__S
TD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c symme!
trize_at
.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c tabd.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c transform_becsum_so.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
transform_becsum_nc.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c transform_qq_so.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
trnvecc.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c tweights.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c update_pot.f90 gfortran
-O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
usnldiag.f90 gfortra
n -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
v_of_rho.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c vcsmd.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c vcsubs.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c vhpsi.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
vloc_of_g.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c vloc_psi.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c xk_wk_collect.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
wfcinit.f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -
D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c w!
rite_ns.
f90 gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN
-D__STD_F95 -D__FFTW -I../../iotk/src
-I../../Modules -c wsweight.f90 gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c weights.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c ortho_wfc.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
wannier_proj.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c wannier_init.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
wannier_check.f90 gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c wannier_clean.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
wannier_occ.f90 gfortran -O3
-g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c wannier_enrg.f90
ar ruv libpw.a a2fmod.o add_bfield.o add_efield.o
add_vuspsi.o add_paw_to_deeq.o add_vhub_to_deeq.o
addusdens.o addusforce.o addusstress.o allocate_fft.o
allocate_locpot.o allocate_nlpot.o allocate_wfc.o
atomic_rho.o atomic_wfc.o atomic_wfc_mod.o average_pp.o
acfdt_in_pw.o newd.o bp_mod.o bp_c_phase.o bp_calc_btq.o
bp_qvan3.o bp_strings.o buffers.o c_bands.o c_phase_field.o
orbm_kubo.o ccgdiagg.o cdiagh.o cdiaghg.o cegterg.o
clean_pw.o close_files.o compute_becsum.o compute_deff.o
compute_dip.o compute_rho.o compute_qdipol.o
compute_qdipol_so.o compute_ux.o coset.o d_matrix.o
data_structure.o data_structure_custom.o deriv_drhoc.o
divide_class.o divide_class_so.o realus.o divide.o
divide_et_impera.o dqvan2.o drhoc.o dvloc_of_g.o
dynamics_module.o efermig.o efermit.o electrons.o eqvect.o
esm.o esm_cft.o ewald.o ewald_dipole.o exx.o fcp.o
find_group.o forces_bp_efield.o
force_cc.o force_corr.o force_ew.o force_hub.o
force_lc.o f!
orce_us.
o forces.o g_psi.o g_psi_mod.o gen_at_dj.o gen_at_dy.o
gen_us_dj.o gen_us_dy.o get_locals.o gk_sort.o gradcorr.o
gweights.o g2_kin.o h_epsi_her_apply.o h_epsi_her_set.o
h_1psi.o h_psi.o h_psi_meta.o hinit0.o hinit1.o init_ns.o
init_q_aeps.o init_run.o init_us_1.o init_us_2.o init_at_1.o
init_vloc.o input.o interpolate.o io_rho_xml.o irrek.o
iweights.o start_k.o kpoint_grid.o lchk_tauxk.o ldaU.o
make_pointlists.o makov_payne.o martyna_tuckerman.o
memory_report.o mix_rho.o move_ions.o multable.o
n_plane_waves.o new_ns.o new_occ.o ns_adj.o non_scf.o
offset_atom_wfc.o openfil.o orthoatwfc.o output_tau.o para.o
paw_exx.o paw_init.o paw_onecenter.o paw_symmetry.o
plugin_print_energies.o plugin_scf_energy.o
plugin_scf_potential.o plugin_init_ions.o plugin_init_cell.o
plugin_init_potential.o plugin_initbase.o plugin_clean.o
plugin_clock.o plugin_summary.o plugin_initialization.o
plugin_ext_forces.o plugin_int_forces.o plugin_read_input.o
plus_u_full.o potinit.o print_clock_pw.o print
_ks_energies.o punch.o pw_restart.o pwcom.o pw2blip.o
pw2casino.o pw2casino_write.o qvan2.o rcgdiagg.o rdiagh.o
rdiaghg.o read_conf_from_file.o read_file.o regterg.o
remove_atomic_rho.o report_mag.o restart_in_electrons.o
rho2zeta.o rotate_wfc.o rotate_wfc_k.o rotate_wfc_gamma.o
ruotaijk.o run_pwscf.o s_1psi.o s_psi.o save_in_cbands.o
save_in_electrons.o scale_h.o scf_mod.o set_kplusq.o
set_kup_and_kdw.o set_rhoc.o set_vrs.o setlocal.o setqf.o
setup.o spinor.o sph_ind.o stop_run.o stres_cc.o stres_ewa.o
stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o
stres_loc.o stres_us.o stres_nonloc_dft.o stress.o
struct_fact.o sum_band.o sumkg.o sumkt.o summary.o symme.o
symm_base.o symmetrize_at.o tabd.o transform_becsum_so.o
transform_becsum_nc.o transform_qq_so.o trnvecc.o tweights.o
update_pot.o us_exx.o usnldiag.o v_of_rho.o vcsmd.o vcsubs.o
vhpsi.o vloc_of_g.o vloc_psi.o xdm_dispersion.o
xk_wk_collect.o wfcinit.o write_ns.o wsweight.o weights.o
ortho_wfc.o wannier_proj.o wanni
er_init.o wannier_check.o wannier_clean.o wannier_occ.o
wann!
ier_enrg
.o wyckoff.o ar: `u' modifier ignored since `D' is the
default (see `U') ar: creating libpw.a a - a2fmod.o a -
add_bfield.o a - add_efield.o a - add_vuspsi.o a -
add_paw_to_deeq.o a - add_vhub_to_deeq.o a - addusdens.o a -
addusforce.o a - addusstress.o a - allocate_fft.o a -
allocate_locpot.o a - allocate_nlpot.o a - allocate_wfc.o a
- atomic_rho.o a - atomic_wfc.o a - atomic_wfc_mod.o a -
average_pp.o a - acfdt_in_pw.o a - newd.o a - bp_mod.o a -
bp_c_phase.o a - bp_calc_btq.o a - bp_qvan3.o a -
bp_strings.o a - buffers.o a - c_bands.o a - c_phase_field.o
a - orbm_kubo.o a - ccgdiagg.o a - cdiagh.o a - cdiaghg.o a
- cegterg.o a - clean_pw.o a - close_files.o a -
compute_becsum.o a - compute_deff.o a - compute_dip.o a -
compute_rho.o a - compute_qdipol.o a - compute_qdipol_so.o a
- compute_ux.o a - coset.o a - d_matrix.o a -
data_structure.o a - data_structure_custom.o a -
deriv_drhoc.o a - divide_class.o a - divide_class_so.o a -
realus.o a - divide.o a - divide_et_impera.o
a - dqvan2.o a - drhoc.o a - dvloc_of_g.o a -
dynamics_module.o a - efermig.o a - efermit.o a -
electrons.o a - eqvect.o a - esm.o a - esm_cft.o a - ewald.o
a - ewald_dipole.o a - exx.o a - fcp.o a - find_group.o a -
forces_bp_efield.o a - force_cc.o a - force_corr.o a -
force_ew.o a - force_hub.o a - force_lc.o a - force_us.o a -
forces.o a - g_psi.o a - g_psi_mod.o a - gen_at_dj.o a -
gen_at_dy.o a - gen_us_dj.o a - gen_us_dy.o a - get_locals.o
a - gk_sort.o a - gradcorr.o a - gweights.o a - g2_kin.o a -
h_epsi_her_apply.o a - h_epsi_her_set.o a - h_1psi.o a -
h_psi.o a - h_psi_meta.o a - hinit0.o a - hinit1.o a -
init_ns.o a - init_q_aeps.o a - init_run.o a - init_us_1.o a
- init_us_2.o a - init_at_1.o a - init_vloc.o a - input.o a
- interpolate.o a - io_rho_xml.o a - irrek.o a - iweights.o
a - start_k.o a - kpoint_grid.o a - lchk_tauxk.o a - ldaU.o
a - make_pointlists.o a - makov_payne.o a -
martyna_tuckerman.o a - memory_report.o a - mix_rho.o a -
move_ions.o a - multa
ble.o a - n_plane_waves.o a - new_ns.o a - new_occ.o a -
ns_!
adj.o a
- non_scf.o a - offset_atom_wfc.o a - openfil.o a -
orthoatwfc.o a - output_tau.o a - para.o a - paw_exx.o a -
paw_init.o a - paw_onecenter.o a - paw_symmetry.o a -
plugin_print_energies.o a - plugin_scf_energy.o a -
plugin_scf_potential.o a - plugin_init_ions.o a -
plugin_init_cell.o a - plugin_init_potential.o a -
plugin_initbase.o a - plugin_clean.o a - plugin_clock.o a -
plugin_summary.o a - plugin_initialization.o a -
plugin_ext_forces.o a - plugin_int_forces.o a -
plugin_read_input.o a - plus_u_full.o a - potinit.o a -
print_clock_pw.o a - print_ks_energies.o a - punch.o a -
pw_restart.o a - pwcom.o a - pw2blip.o a - pw2casino.o a -
pw2casino_write.o a - qvan2.o a - rcgdiagg.o a - rdiagh.o a
- rdiaghg.o a - read_conf_from_file.o a - read_file.o a -
regterg.o a - remove_atomic_rho.o a - report_mag.o a -
restart_in_electrons.o a - rho2zeta.o a - rotate_wfc.o a -
rotate_wfc_k.o a - rotate_wfc_gamma.o a - ruotaijk.o a -
run_pwscf.o a - s_1psi.o a - s_psi.o a - save_in_cband
s.o a - save_in_electrons.o a - scale_h.o a - scf_mod.o a -
set_kplusq.o a - set_kup_and_kdw.o a - set_rhoc.o a -
set_vrs.o a - setlocal.o a - setqf.o a - setup.o a -
spinor.o a - sph_ind.o a - stop_run.o a - stres_cc.o a -
stres_ewa.o a - stres_gradcorr.o a - stres_har.o a -
stres_hub.o a - stres_knl.o a - stres_loc.o a - stres_us.o a
- stres_nonloc_dft.o a - stress.o a - struct_fact.o a -
sum_band.o a - sumkg.o a - sumkt.o a - summary.o a - symme.o
a - symm_base.o a - symmetrize_at.o a - tabd.o a -
transform_becsum_so.o a - transform_becsum_nc.o a -
transform_qq_so.o a - trnvecc.o a - tweights.o a -
update_pot.o a - us_exx.o a - usnldiag.o a - v_of_rho.o a -
vcsmd.o a - vcsubs.o a - vhpsi.o a - vloc_of_g.o a -
vloc_psi.o a - xdm_dispersion.o a - xk_wk_collect.o a -
wfcinit.o a - write_ns.o a - wsweight.o a - weights.o a -
ortho_wfc.o a - wannier_proj.o a - wannier_init.o a -
wannier_check.o a - wannier_clean.o a - wannier_occ.o a -
wannier_enrg.o a - wyckoff.o ranlib libpw
.a gfortran -g -pthread -o pw.x \
pwscf.o libpw.a ../../!
Modules/
libqemod.a ../../flib/ptools.a ../../flib/flib.a
../../clib/clib.a ../../iotk/src/libiotk.a
-llapack -lblas -lblas
( cd ../../bin; ln -fs ../PW/src/pw.x . )
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../../iotk/src -I../../Modules -c
manypw.f90 gfortran -g -pthread -o manypw.x \
manypw.o libpw.a ../../Modules/libqemod.a
../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin; ln -fs ../PW/src/manypw.x . ) gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
generate_vdW_kernel_table.f90 gfortran -g -pthread -o
generate_vdW_kernel_table.x \
generate_vdW_kernel_table.o
../../Modules/libqemod.a libpw.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin; ln -fs ../PW/src/generate_vdW_kernel_table.x . )
gfortran -O3 -g -x f95-cpp-input -D
__GFORTRAN -D__STD_F95 -D__FFTW
-I../../iotk/src -I../../Modules -c
generate_rVV10_kernel_table.f90 gfortran -g -pthread -o
generate_rVV10_kernel_table.x \
generate_rVV10_kernel_table.o
../../Modules/libqemod.a libpw.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin; ln -fs ../PW/src/generate_rVV10_kernel_table.x .
) make[2]: Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW/src'
( cd tools ; make all || exit 1 ) make[2]: Entering
directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW/tools'
if test -n "" ; then \ ( cd ../.. ; make || exit 1 ) ;
fi gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../../iotk/src
-I../../Modules -I../src -I. -c band_plot.f90 f951:
Warning: Nonexistent include directory ?../include?
[-Wmissing-include-dirs] gfortran -g -pthread -o band_plot.x
band_plot.o ( cd ../../bin ; ln -fs .
./PW/tools/band_plot.x . ) gfortran -O3 -g -x f95-cpp-input
!
-D__GFOR
TRAN -D__STD_F95 -D__FFTW -I../include
-I../../iotk/src -I../../Modules -I../src -I. -c
dist.f90 f951: Warning: Nonexistent include directory
?../include? [-Wmissing-include-dirs] gfortran -g -pthread
-o dist.x \ dist.o
../src/libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin ; ln -fs ../PW/tools/dist.x . ) gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../../iotk/src
-I../../Modules -I../src -I. -c ev_xml.f90 f951:
Warning: Nonexistent include directory ?../include?
[-Wmissing-include-dirs] gfortran -O3 -g -x f95-cpp-input
-D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../../iotk/src
-I../../Modules -I../src -I. -c ev.f90 f951: Warning:
Nonexistent include directory ?../include?
[-Wmissing-include-dirs] ev.f90:81:66:
PRINT '(5x,"Lattice parameter or Volume
are in (au, Ang) > "), advance="NO"'
1 Warning: Extraneous characters in
format at (1) ev.f90:86:0:
PRINT '(5x,"Enter type of bravais lattice
(fcc, bcc, sc, noncubic) > "),
advance="NO"' 1 Warning: Extraneous
characters in format at (1) ev.f90:104:0:
PRINT '(5x,"Enter type of equation
of state :"/& 1 Warning: Extraneous characters in
format at (1) ev.f90:115:0:
PRINT '(5x,"Input file > "),
advance="NO"' 1 Warning: Extraneous characters in
format at (1) ev.f90:275:0:
PRINT '(5x,"Output file > "),
advance="NO"' 1 Warning: Extraneous
characters in format at (1) gfortran -g -pthread -o ev.x
\ ev.o ev_xml.o
../src/libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin ; ln -fs ../PW/tools/ev.x . ) gfortran -O3 -g -x
f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../../iotk/src
-I../../Modules -I../
src -I. -c kpoints.f90 f951: Warning: Nonexistent
include d!
irectory
?../include? [-Wmissing-include-dirs] gfortran -g -pthread
-o kpoints.x \
kpoints.o ../src/libpw.a
../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin ; ln -fs ../PW/tools/kpoints.x . ) gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../../iotk/src
-I../../Modules -I../src -I. -c pwi2xsf.f90 f951:
Warning: Nonexistent include directory ?../include?
[-Wmissing-include-dirs] gfortran -g -pthread -o pwi2xsf.x
\ pwi2xsf.o
../src/libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a
../../iotk/src/libiotk.a -llapack
-lblas -lblas ( cd
../../bin ; ln -fs ../PW/tools/pwi2xsf.x . ) gfortran -O3 -g
-x f95-cpp-input -D__GFORTRAN -D__STD_F95
-D__FFTW -I../include -I../../iotk/src
-I../../Modules -I../src -I. -c bands_FS.f90 f951:
Warning: Nonexistent include directory ?../include?
[-Wmissin
g-include-dirs] gfortran -g -pthread -o bands_FS.x
bands_FS.o -llapack
-lblas -lblas ( cd
../../bin ; ln -fs ../PW/tools/bands_FS.x . ) gfortran -O3
-g -c kvecs_FS.f gfortran -g -pthread -o kvecs_FS.x
kvecs_FS.o errors/ -llapack
-lblas -lblas ( cd
../../bin ; ln -fs ../PW/tools/kvecs_FS.x . ) make[2]:
Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW/tools'
make[1]: Leaving directory
'/home/JonFrey/Downloads/QuantumExpresso/espresso-5.2.1/PW'
[JonFrey at new-host-3
espresso-5.2.1]$ [
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------------------------------
Message: 3
Date: Sat, 26 Dec 2015 21:30:01 +0800
From: " ??(PANG Rui) " <pang.r at sustc.edu.cn>
Subject: [Pw_forum] weird result of projwfc.x
To: " PWSCF Forum " <pw_forum at pwscf.org>
Message-ID: <tencent_34D7FB901A01C0C11D9D1AE3 at qq.com>
Content-Type: text/plain; charset="utf-8"
Dear all
I performed a scf calculation contains SOC and projected the
wavefunction to AO. However, I found some waired results
like the following. There are three occupied states
containing no AO component. The Fermi level is -150.1291 ev.
The input files are pasted in the end of this text. Cound
anyone tell me what is wrong? The results without SOC are
fine.
==== e( 20) = -544.24562 eV ====
psi = 0.008*[# 9]+0.003*[#
11]+0.002*[# 18]+0.001*[# 16]+
|psi|^2 = 0.015
==== e( 21) = -314.88271 eV ====
psi =
|psi|^2 = 0.000
==== e( 22) = -314.87141 eV ====
psi =
|psi|^2 = 0.000
==== e( 23) = -314.83667 eV ====
psi =
|psi|^2 = 0.000
==== e( 24) = -314.82493 eV ====
psi =
|psi|^2 = 0.000
==== e( 25) = -152.01659 eV ====
psi = 0.713*[# 28]+0.229*[# 30]+
|psi|^2 = 0.944
==== e( 26) = -152.01621 eV ====
psi = 0.701*[# 29]+0.242*[# 27]+
|psi|^2 = 0.944
==== e( 27) = -151.65747 eV ====
psi = 0.701*[# 27]+0.242*[# 29]+
|psi|^2 = 0.943
==== e( 28) = -151.65239 eV ====
psi = 0.713*[# 30]+0.229*[# 28]+
|psi|^2 = 0.943
==== e( 29) = -147.69231 eV ====
psi = 0.593*[# 34]+0.278*[#
32]+0.064*[# 36]+
|psi|^2 = 0.935
&control
pseudo_dir = "~/QE5/pseudo"
outdir="./",
calculation="scf"
verbosity="high"
/
&system
ibrav= 0, nat= 2, ntyp= 2,
ecutwfc = 80.0,
occupations='smearing',
degauss=0.01,
smearing='gauss'
starting_magnetization(1) = 1.0
starting_magnetization(2) = 1.0
angle1(1)=0.0
angle1(2)=0.0
angle2(1)=0.0
angle2(2)=0.0
noncolin=.true.
lspinorb=.true.
vdw_corr='dft-d'
/
&electrons
mixing_beta = 0.08
electron_maxstep=100
mixing_ndim = 18
mixing_mode='local-TF'
startingwfc='file'
startingpot='file'
/
ATOMIC_SPECIES
Tl 204 Tl.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Bi 209 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Tl 10.417515368858661
10.000000000000000
15.000000000000000
Bi 13.406977786676491
10.000000000000000
15.000000000000000
K_POINTS automatic
4 4 1 0 0 0
CELL_PARAMETERS angstrom
10.0000000008
0.0000000000000000 0.0000000000000000
0.0 10.0 0.0000000000000000
0.0000000000000000
0.0000000000000000 10.0000000000000000
&PROJWFC
outdir='./'
degauss=0.01
DeltaE=0.001
lsym=.false.
/
------------------
??(PANG Rui)
South University of Science and Technology of
China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
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------------------------------
Message: 4
Date: Sat, 26 Dec 2015 14:39:33 +0100
From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Subject: Re: [Pw_forum] a few frequencies in PHONON
calculation
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CAG+GtJdpGQLyA8id7ttP=aFRwjk533Sasse3MvKSvc+hRysa1g at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Eduardo,
The frequency are the square roots of the eigenvalues of the
dynamical
matrix, it is not possible to compute just a few eigenvalues
without having
the whole matrix.
Kind regards
? Hide quoted text
On 22 Dec 2015 6:55 pm, "Eduardo Menendez" <eariel99 at gmail.com>
wrote:
> Hi,
> I have one doubt about the PHONON code. Is it possible
to compute just a
> few phonon frequencies using the PHONON keywords
last_irr, ldiag ? For
> example, using
>
> last_irr = 10,
> ldiag=.true.,,
>
> may one find the frequencies of just the first
irreducible representations
> ?
>
> Thank you,
>
> Eduardo Menendez Proupin
> Departamento de Fisica, Facultad de Ciencias,
Universidad de Chile
> URL: http://www.gnm.cl/emenendez
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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------------------------------
Message: 5
Date: Sat, 26 Dec 2015 16:12:42 +0100
From: Andrea Dal Corso <dalcorso at sissa.it>
Subject: Re: [Pw_forum] a few frequencies in PHONON
calculation
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<20151226161242.Horde.1bpUVB8V4mxWfq5qt6qXADA at webmail.sissa.it>
Content-Type: text/plain; charset=utf-8; format=flowed;
DelSp=Yes
Actually the dynamical matrix is block diagonal in the basis
of the
modes chosen to compute the perturbation and the size of the
blocks is
the number of modes that transform according to the same
irreducible
representation of the small point group of the q vector.
If you look at the symmetry of the modes chosen by the ph.x
code to
compute the perturbation you will notice that they are
grouped in such
a way that there are first all the modes that transform
according to
representation 1,
then all the modes that transform according to the
representation 2,
etc. If you choose start_irr and last_irr so that all the
modes of
representation 1 are calculated and then force the
diagonalization of
the dynamical matrix, the frequencies of the modes that
belong to
representation 1 will be correct.
If your start_irr, last_irr include also some modes of
representation
2 but not all of them, the frequencies of the modes of
representation
2 will be wrong and change when you change last_irr.
Unfortunately if your system has no symmetry then all modes
will
transform according to the representation 1 and in order to
have
correct frequencies you will have to diagonalize the
complete
dynamical matrix, but if you have some symmetry it will be
possible to
select only some modes.
Moreover this trick cannot be used for q points at Brillouin
zone
border for nonsymmorphic space groups, because the code is
not able to
find the representations of these modes.
HTH,
Andrea
Quoting Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>:
> Dear Eduardo,
> The frequency are the square roots of the eigenvalues
of the dynamical
> matrix, it is not possible to compute just a few
eigenvalues without having
> the whole matrix.
>
> Kind regards
>
> ? Hide quoted text
> On 22 Dec 2015 6:55 pm, "Eduardo Menendez" <eariel99 at gmail.com>
wrote:
>
>> Hi,
>> I have one doubt about the PHONON code. Is it
possible to compute just a
>> few phonon frequencies using the PHONON keywords
last_irr, ldiag ? For
>> example, using
>>
>> last_irr = 10,
>> ldiag=.true.,,
>>
>> may one find the frequencies of just the first
irreducible representations
>> ?
>>
>> Thank you,
>>
>> Eduardo Menendez Proupin
>> Departamento de Fisica, Facultad de Ciencias,
Universidad de Chile
>> URL: http://www.gnm.cl/emenendez
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
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