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INSTALL
369
INSTALL
|
@ -1,7 +1,368 @@
|
|||
# Installation instructions specific to ABINIT
|
||||
Installation Instructions
|
||||
*************************
|
||||
|
||||
Please refer to the official Web [Installation Notes](https://docs.abinit.org/installation),
|
||||
or the file ~abinit/doc/installation.md .
|
||||
Copyright (C) 1994-1996, 1999-2002, 2004-2016 Free Software
|
||||
Foundation, Inc.
|
||||
|
||||
Please report problems or comments on the ABINIT [forum](https://forum.abinit.org).
|
||||
Copying and distribution of this file, with or without modification,
|
||||
are permitted in any medium without royalty provided the copyright
|
||||
notice and this notice are preserved. This file is offered as-is,
|
||||
without warranty of any kind.
|
||||
|
||||
Basic Installation
|
||||
==================
|
||||
|
||||
Briefly, the shell command './configure && make && make install'
|
||||
should configure, build, and install this package. The following
|
||||
more-detailed instructions are generic; see the 'README' file for
|
||||
instructions specific to this package. Some packages provide this
|
||||
'INSTALL' file but do not implement all of the features documented
|
||||
below. The lack of an optional feature in a given package is not
|
||||
necessarily a bug. More recommendations for GNU packages can be found
|
||||
in *note Makefile Conventions: (standards)Makefile Conventions.
|
||||
|
||||
The 'configure' shell script attempts to guess correct values for
|
||||
various system-dependent variables used during compilation. It uses
|
||||
those values to create a 'Makefile' in each directory of the package.
|
||||
It may also create one or more '.h' files containing system-dependent
|
||||
definitions. Finally, it creates a shell script 'config.status' that
|
||||
you can run in the future to recreate the current configuration, and a
|
||||
file 'config.log' containing compiler output (useful mainly for
|
||||
debugging 'configure').
|
||||
|
||||
It can also use an optional file (typically called 'config.cache' and
|
||||
enabled with '--cache-file=config.cache' or simply '-C') that saves the
|
||||
results of its tests to speed up reconfiguring. Caching is disabled by
|
||||
default to prevent problems with accidental use of stale cache files.
|
||||
|
||||
If you need to do unusual things to compile the package, please try
|
||||
to figure out how 'configure' could check whether to do them, and mail
|
||||
diffs or instructions to the address given in the 'README' so they can
|
||||
be considered for the next release. If you are using the cache, and at
|
||||
some point 'config.cache' contains results you don't want to keep, you
|
||||
may remove or edit it.
|
||||
|
||||
The file 'configure.ac' (or 'configure.in') is used to create
|
||||
'configure' by a program called 'autoconf'. You need 'configure.ac' if
|
||||
you want to change it or regenerate 'configure' using a newer version of
|
||||
'autoconf'.
|
||||
|
||||
The simplest way to compile this package is:
|
||||
|
||||
1. 'cd' to the directory containing the package's source code and type
|
||||
'./configure' to configure the package for your system.
|
||||
|
||||
Running 'configure' might take a while. While running, it prints
|
||||
some messages telling which features it is checking for.
|
||||
|
||||
2. Type 'make' to compile the package.
|
||||
|
||||
3. Optionally, type 'make check' to run any self-tests that come with
|
||||
the package, generally using the just-built uninstalled binaries.
|
||||
|
||||
4. Type 'make install' to install the programs and any data files and
|
||||
documentation. When installing into a prefix owned by root, it is
|
||||
recommended that the package be configured and built as a regular
|
||||
user, and only the 'make install' phase executed with root
|
||||
privileges.
|
||||
|
||||
5. Optionally, type 'make installcheck' to repeat any self-tests, but
|
||||
this time using the binaries in their final installed location.
|
||||
This target does not install anything. Running this target as a
|
||||
regular user, particularly if the prior 'make install' required
|
||||
root privileges, verifies that the installation completed
|
||||
correctly.
|
||||
|
||||
6. You can remove the program binaries and object files from the
|
||||
source code directory by typing 'make clean'. To also remove the
|
||||
files that 'configure' created (so you can compile the package for
|
||||
a different kind of computer), type 'make distclean'. There is
|
||||
also a 'make maintainer-clean' target, but that is intended mainly
|
||||
for the package's developers. If you use it, you may have to get
|
||||
all sorts of other programs in order to regenerate files that came
|
||||
with the distribution.
|
||||
|
||||
7. Often, you can also type 'make uninstall' to remove the installed
|
||||
files again. In practice, not all packages have tested that
|
||||
uninstallation works correctly, even though it is required by the
|
||||
GNU Coding Standards.
|
||||
|
||||
8. Some packages, particularly those that use Automake, provide 'make
|
||||
distcheck', which can by used by developers to test that all other
|
||||
targets like 'make install' and 'make uninstall' work correctly.
|
||||
This target is generally not run by end users.
|
||||
|
||||
Compilers and Options
|
||||
=====================
|
||||
|
||||
Some systems require unusual options for compilation or linking that
|
||||
the 'configure' script does not know about. Run './configure --help'
|
||||
for details on some of the pertinent environment variables.
|
||||
|
||||
You can give 'configure' initial values for configuration parameters
|
||||
by setting variables in the command line or in the environment. Here is
|
||||
an example:
|
||||
|
||||
./configure CC=c99 CFLAGS=-g LIBS=-lposix
|
||||
|
||||
*Note Defining Variables::, for more details.
|
||||
|
||||
Compiling For Multiple Architectures
|
||||
====================================
|
||||
|
||||
You can compile the package for more than one kind of computer at the
|
||||
same time, by placing the object files for each architecture in their
|
||||
own directory. To do this, you can use GNU 'make'. 'cd' to the
|
||||
directory where you want the object files and executables to go and run
|
||||
the 'configure' script. 'configure' automatically checks for the source
|
||||
code in the directory that 'configure' is in and in '..'. This is known
|
||||
as a "VPATH" build.
|
||||
|
||||
With a non-GNU 'make', it is safer to compile the package for one
|
||||
architecture at a time in the source code directory. After you have
|
||||
installed the package for one architecture, use 'make distclean' before
|
||||
reconfiguring for another architecture.
|
||||
|
||||
On MacOS X 10.5 and later systems, you can create libraries and
|
||||
executables that work on multiple system types--known as "fat" or
|
||||
"universal" binaries--by specifying multiple '-arch' options to the
|
||||
compiler but only a single '-arch' option to the preprocessor. Like
|
||||
this:
|
||||
|
||||
./configure CC="gcc -arch i386 -arch x86_64 -arch ppc -arch ppc64" \
|
||||
CXX="g++ -arch i386 -arch x86_64 -arch ppc -arch ppc64" \
|
||||
CPP="gcc -E" CXXCPP="g++ -E"
|
||||
|
||||
This is not guaranteed to produce working output in all cases, you
|
||||
may have to build one architecture at a time and combine the results
|
||||
using the 'lipo' tool if you have problems.
|
||||
|
||||
Installation Names
|
||||
==================
|
||||
|
||||
By default, 'make install' installs the package's commands under
|
||||
'/usr/local/bin', include files under '/usr/local/include', etc. You
|
||||
can specify an installation prefix other than '/usr/local' by giving
|
||||
'configure' the option '--prefix=PREFIX', where PREFIX must be an
|
||||
absolute file name.
|
||||
|
||||
You can specify separate installation prefixes for
|
||||
architecture-specific files and architecture-independent files. If you
|
||||
pass the option '--exec-prefix=PREFIX' to 'configure', the package uses
|
||||
PREFIX as the prefix for installing programs and libraries.
|
||||
Documentation and other data files still use the regular prefix.
|
||||
|
||||
In addition, if you use an unusual directory layout you can give
|
||||
options like '--bindir=DIR' to specify different values for particular
|
||||
kinds of files. Run 'configure --help' for a list of the directories
|
||||
you can set and what kinds of files go in them. In general, the default
|
||||
for these options is expressed in terms of '${prefix}', so that
|
||||
specifying just '--prefix' will affect all of the other directory
|
||||
specifications that were not explicitly provided.
|
||||
|
||||
The most portable way to affect installation locations is to pass the
|
||||
correct locations to 'configure'; however, many packages provide one or
|
||||
both of the following shortcuts of passing variable assignments to the
|
||||
'make install' command line to change installation locations without
|
||||
having to reconfigure or recompile.
|
||||
|
||||
The first method involves providing an override variable for each
|
||||
affected directory. For example, 'make install
|
||||
prefix=/alternate/directory' will choose an alternate location for all
|
||||
directory configuration variables that were expressed in terms of
|
||||
'${prefix}'. Any directories that were specified during 'configure',
|
||||
but not in terms of '${prefix}', must each be overridden at install time
|
||||
for the entire installation to be relocated. The approach of makefile
|
||||
variable overrides for each directory variable is required by the GNU
|
||||
Coding Standards, and ideally causes no recompilation. However, some
|
||||
platforms have known limitations with the semantics of shared libraries
|
||||
that end up requiring recompilation when using this method, particularly
|
||||
noticeable in packages that use GNU Libtool.
|
||||
|
||||
The second method involves providing the 'DESTDIR' variable. For
|
||||
example, 'make install DESTDIR=/alternate/directory' will prepend
|
||||
'/alternate/directory' before all installation names. The approach of
|
||||
'DESTDIR' overrides is not required by the GNU Coding Standards, and
|
||||
does not work on platforms that have drive letters. On the other hand,
|
||||
it does better at avoiding recompilation issues, and works well even
|
||||
when some directory options were not specified in terms of '${prefix}'
|
||||
at 'configure' time.
|
||||
|
||||
Optional Features
|
||||
=================
|
||||
|
||||
If the package supports it, you can cause programs to be installed
|
||||
with an extra prefix or suffix on their names by giving 'configure' the
|
||||
option '--program-prefix=PREFIX' or '--program-suffix=SUFFIX'.
|
||||
|
||||
Some packages pay attention to '--enable-FEATURE' options to
|
||||
'configure', where FEATURE indicates an optional part of the package.
|
||||
They may also pay attention to '--with-PACKAGE' options, where PACKAGE
|
||||
is something like 'gnu-as' or 'x' (for the X Window System). The
|
||||
'README' should mention any '--enable-' and '--with-' options that the
|
||||
package recognizes.
|
||||
|
||||
For packages that use the X Window System, 'configure' can usually
|
||||
find the X include and library files automatically, but if it doesn't,
|
||||
you can use the 'configure' options '--x-includes=DIR' and
|
||||
'--x-libraries=DIR' to specify their locations.
|
||||
|
||||
Some packages offer the ability to configure how verbose the
|
||||
execution of 'make' will be. For these packages, running './configure
|
||||
--enable-silent-rules' sets the default to minimal output, which can be
|
||||
overridden with 'make V=1'; while running './configure
|
||||
--disable-silent-rules' sets the default to verbose, which can be
|
||||
overridden with 'make V=0'.
|
||||
|
||||
Particular systems
|
||||
==================
|
||||
|
||||
On HP-UX, the default C compiler is not ANSI C compatible. If GNU CC
|
||||
is not installed, it is recommended to use the following options in
|
||||
order to use an ANSI C compiler:
|
||||
|
||||
./configure CC="cc -Ae -D_XOPEN_SOURCE=500"
|
||||
|
||||
and if that doesn't work, install pre-built binaries of GCC for HP-UX.
|
||||
|
||||
HP-UX 'make' updates targets which have the same time stamps as their
|
||||
prerequisites, which makes it generally unusable when shipped generated
|
||||
files such as 'configure' are involved. Use GNU 'make' instead.
|
||||
|
||||
On OSF/1 a.k.a. Tru64, some versions of the default C compiler cannot
|
||||
parse its '<wchar.h>' header file. The option '-nodtk' can be used as a
|
||||
workaround. If GNU CC is not installed, it is therefore recommended to
|
||||
try
|
||||
|
||||
./configure CC="cc"
|
||||
|
||||
and if that doesn't work, try
|
||||
|
||||
./configure CC="cc -nodtk"
|
||||
|
||||
On Solaris, don't put '/usr/ucb' early in your 'PATH'. This
|
||||
directory contains several dysfunctional programs; working variants of
|
||||
these programs are available in '/usr/bin'. So, if you need '/usr/ucb'
|
||||
in your 'PATH', put it _after_ '/usr/bin'.
|
||||
|
||||
On Haiku, software installed for all users goes in '/boot/common',
|
||||
not '/usr/local'. It is recommended to use the following options:
|
||||
|
||||
./configure --prefix=/boot/common
|
||||
|
||||
Specifying the System Type
|
||||
==========================
|
||||
|
||||
There may be some features 'configure' cannot figure out
|
||||
automatically, but needs to determine by the type of machine the package
|
||||
will run on. Usually, assuming the package is built to be run on the
|
||||
_same_ architectures, 'configure' can figure that out, but if it prints
|
||||
a message saying it cannot guess the machine type, give it the
|
||||
'--build=TYPE' option. TYPE can either be a short name for the system
|
||||
type, such as 'sun4', or a canonical name which has the form:
|
||||
|
||||
CPU-COMPANY-SYSTEM
|
||||
|
||||
where SYSTEM can have one of these forms:
|
||||
|
||||
OS
|
||||
KERNEL-OS
|
||||
|
||||
See the file 'config.sub' for the possible values of each field. If
|
||||
'config.sub' isn't included in this package, then this package doesn't
|
||||
need to know the machine type.
|
||||
|
||||
If you are _building_ compiler tools for cross-compiling, you should
|
||||
use the option '--target=TYPE' to select the type of system they will
|
||||
produce code for.
|
||||
|
||||
If you want to _use_ a cross compiler, that generates code for a
|
||||
platform different from the build platform, you should specify the
|
||||
"host" platform (i.e., that on which the generated programs will
|
||||
eventually be run) with '--host=TYPE'.
|
||||
|
||||
Sharing Defaults
|
||||
================
|
||||
|
||||
If you want to set default values for 'configure' scripts to share,
|
||||
you can create a site shell script called 'config.site' that gives
|
||||
default values for variables like 'CC', 'cache_file', and 'prefix'.
|
||||
'configure' looks for 'PREFIX/share/config.site' if it exists, then
|
||||
'PREFIX/etc/config.site' if it exists. Or, you can set the
|
||||
'CONFIG_SITE' environment variable to the location of the site script.
|
||||
A warning: not all 'configure' scripts look for a site script.
|
||||
|
||||
Defining Variables
|
||||
==================
|
||||
|
||||
Variables not defined in a site shell script can be set in the
|
||||
environment passed to 'configure'. However, some packages may run
|
||||
configure again during the build, and the customized values of these
|
||||
variables may be lost. In order to avoid this problem, you should set
|
||||
them in the 'configure' command line, using 'VAR=value'. For example:
|
||||
|
||||
./configure CC=/usr/local2/bin/gcc
|
||||
|
||||
causes the specified 'gcc' to be used as the C compiler (unless it is
|
||||
overridden in the site shell script).
|
||||
|
||||
Unfortunately, this technique does not work for 'CONFIG_SHELL' due to an
|
||||
Autoconf limitation. Until the limitation is lifted, you can use this
|
||||
workaround:
|
||||
|
||||
CONFIG_SHELL=/bin/bash ./configure CONFIG_SHELL=/bin/bash
|
||||
|
||||
'configure' Invocation
|
||||
======================
|
||||
|
||||
'configure' recognizes the following options to control how it
|
||||
operates.
|
||||
|
||||
'--help'
|
||||
'-h'
|
||||
Print a summary of all of the options to 'configure', and exit.
|
||||
|
||||
'--help=short'
|
||||
'--help=recursive'
|
||||
Print a summary of the options unique to this package's
|
||||
'configure', and exit. The 'short' variant lists options used only
|
||||
in the top level, while the 'recursive' variant lists options also
|
||||
present in any nested packages.
|
||||
|
||||
'--version'
|
||||
'-V'
|
||||
Print the version of Autoconf used to generate the 'configure'
|
||||
script, and exit.
|
||||
|
||||
'--cache-file=FILE'
|
||||
Enable the cache: use and save the results of the tests in FILE,
|
||||
traditionally 'config.cache'. FILE defaults to '/dev/null' to
|
||||
disable caching.
|
||||
|
||||
'--config-cache'
|
||||
'-C'
|
||||
Alias for '--cache-file=config.cache'.
|
||||
|
||||
'--quiet'
|
||||
'--silent'
|
||||
'-q'
|
||||
Do not print messages saying which checks are being made. To
|
||||
suppress all normal output, redirect it to '/dev/null' (any error
|
||||
messages will still be shown).
|
||||
|
||||
'--srcdir=DIR'
|
||||
Look for the package's source code in directory DIR. Usually
|
||||
'configure' can determine that directory automatically.
|
||||
|
||||
'--prefix=DIR'
|
||||
Use DIR as the installation prefix. *note Installation Names:: for
|
||||
more details, including other options available for fine-tuning the
|
||||
installation locations.
|
||||
|
||||
'--no-create'
|
||||
'-n'
|
||||
Run the configure checks, but stop before creating any output
|
||||
files.
|
||||
|
||||
'configure' also accepts some other, not widely useful, options. Run
|
||||
'configure --help' for more details.
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
.Version 9.3.1 of ANADDB
|
||||
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
|
||||
.Version 9.3.3 of ANADDB
|
||||
.(MPI version, prepared for a x86_64_linux_intel19.1 computer)
|
||||
|
||||
.Copyright (C) 1998-2020 ABINIT group .
|
||||
ANADDB comes with ABSOLUTELY NO WARRANTY.
|
||||
|
@ -14,8 +14,8 @@
|
|||
acknowledgments of the ABINIT effort.
|
||||
For more information, see https://www.abinit.org .
|
||||
|
||||
.Starting date : Tue 10 Nov 2020.
|
||||
- ( at 22h21 )
|
||||
.Starting date : Tue 5 Jan 2021.
|
||||
- ( at 11h24 )
|
||||
|
||||
|
||||
================================================================================
|
||||
|
@ -30,7 +30,7 @@
|
|||
================================================================================
|
||||
|
||||
read the DDB information and perform some checks
|
||||
|
||||
|
||||
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
||||
R(1)= 0.0000000 5.0510000 5.0510000 G(1)= -0.0989903 0.0989903 0.0989903
|
||||
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
||||
|
@ -38,11 +38,11 @@
|
|||
Unit cell volume ucvol= 2.5164082E+02 bohr^3
|
||||
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
||||
Now the whole DDB is in central memory
|
||||
|
||||
|
||||
================================================================================
|
||||
|
||||
|
||||
Dynamical Quadrupoles Tensor (units: e Bohr)
|
||||
|
||||
|
||||
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
|
||||
1 x -4.975134 6.606463 -1.862628 18.564654 0.939550 1.493356
|
||||
1 y 2.768376 -23.527077 -1.127885 -7.526212 10.873572 7.174009
|
||||
|
@ -50,15 +50,15 @@
|
|||
2 x 4.975129 -6.606489 1.862628 -18.564648 -0.939464 -1.493338
|
||||
2 y -2.768248 23.527146 1.127976 7.526273 -10.873509 -7.174072
|
||||
2 z 1.346027 1.246034 -8.622837 -0.244306 3.102033 -18.151695
|
||||
|
||||
|
||||
================================================================================
|
||||
|
||||
|
||||
Dielectric Tensor and Effective Charges
|
||||
|
||||
|
||||
|
||||
|
||||
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
|
||||
and impose the ASR on the effective charges
|
||||
|
||||
|
||||
The violation of the charge neutrality conditions
|
||||
by the effective charges is as follows :
|
||||
atom electric field
|
||||
|
@ -72,7 +72,7 @@
|
|||
3 1 -0.014941 0.000000
|
||||
3 2 -0.001867 0.000000
|
||||
3 3 0.001125 0.000000
|
||||
|
||||
|
||||
Effective charge tensors after
|
||||
imposition of the charge neutrality,
|
||||
and eventual restriction to some part :
|
||||
|
@ -84,14 +84,14 @@
|
|||
2 2 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
2 3 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Now, the imaginary part of the dynamical matrix is zeroed
|
||||
|
||||
|
||||
================================================================================
|
||||
|
||||
|
||||
Calculation of the tensors related to flexoelectric effect
|
||||
|
||||
|
||||
|
||||
|
||||
Type-II electronic (clamped ion) flexoelectric tensor (units= nC/m)
|
||||
|
||||
|
||||
xx yy zz yz xz xy
|
||||
xx -2.342666 -1.810011 -1.528501 -0.231206 0.243376 0.173825
|
||||
yy -2.720207 -3.271209 -2.633297 -0.596696 0.096939 0.345599
|
||||
|
@ -102,9 +102,9 @@
|
|||
zy -0.500546 -0.792048 -0.655960 -0.573687 0.129532 0.157395
|
||||
zx 0.619159 0.302829 0.378492 0.252424 -0.265545 -0.182483
|
||||
yx 0.725468 0.626141 0.565860 -0.013692 0.031126 -0.498914
|
||||
|
||||
|
||||
First moment of Polarization induced by atomic displacement (1/ucvol factor not included) (units: e Bohr)
|
||||
|
||||
|
||||
atom dir Pxx Pyy Pzz Pyz Pxz Pxy Pzy Pzx Pyx
|
||||
1 x -2.487567 3.303231 -0.931314 10.001382 -0.501019 0.371392 8.563272 1.440569 1.121964
|
||||
1 y 1.384188 -11.763539 -0.563943 -3.661284 5.684013 3.977175 -3.864928 5.189559 3.196834
|
||||
|
@ -112,9 +112,9 @@
|
|||
2 x 2.487565 -3.303245 0.931314 -10.001381 0.501055 -0.371380 -8.563267 -1.440519 -1.121957
|
||||
2 y -1.384124 11.763573 0.563988 3.661307 -5.683981 -3.977210 3.864966 -5.189528 -3.196863
|
||||
2 z 0.673013 0.623017 -4.311419 -0.344672 2.350766 -8.137283 0.100366 0.751267 -10.014412
|
||||
|
||||
|
||||
Force-response internal strain tensor from long-wave magnitudes (units: Hartree/Bohr)
|
||||
|
||||
|
||||
atom dir xx yy zz yz xz xy
|
||||
1 x 0.005662 -0.076263 -0.063681 0.182414 0.026721 0.091926
|
||||
1 y 0.134988 -0.083193 0.110602 0.075080 0.212126 -0.065799
|
||||
|
@ -122,9 +122,9 @@
|
|||
2 x -0.005662 0.076263 0.063680 -0.182413 -0.026721 -0.091926
|
||||
2 y -0.134989 0.083193 -0.110603 -0.075080 -0.212127 0.065800
|
||||
2 z 0.019709 -0.037867 0.017313 -0.077584 0.072464 -0.177970
|
||||
|
||||
|
||||
Displacement-response internal strain tensor from long-wave magnitudes (units: Bohr)
|
||||
|
||||
|
||||
atom dir xx yy zz yz xz xy
|
||||
1 x -1.000435 -0.915752 -1.889571 1.106063 -0.746568 -0.431861
|
||||
1 y 1.485495 0.116906 1.901235 -0.087172 1.735885 0.210840
|
||||
|
@ -132,9 +132,9 @@
|
|||
2 x 1.000435 0.915752 1.889571 -1.106063 0.746568 0.431861
|
||||
2 y -1.485495 -0.116906 -1.901235 0.087172 -1.735885 -0.210840
|
||||
2 z -1.099092 -0.825155 -1.875636 0.592594 -0.820558 -0.966656
|
||||
|
||||
|
||||
Type-II mixed contribution to flexoelectric tensor (units: nC/m)
|
||||
|
||||
|
||||
xx yy zz yz xz xy
|
||||
xx -0.091564 -0.045347 -0.146058 0.052667 -0.084876 -0.018411
|
||||
yy 0.516501 0.118254 0.716502 -0.088691 0.542677 0.109541
|
||||
|
@ -145,9 +145,9 @@
|
|||
zy 0.346963 0.201567 0.570721 -0.208888 0.299528 0.116019
|
||||
zx -0.130957 0.032063 -0.138013 -0.042754 -0.173084 0.007885
|
||||
yx -0.352126 -0.183117 -0.547235 0.088093 -0.292775 -0.240076
|
||||
|
||||
|
||||
Lagrange elastic tensor from long wave magnitudes (clamped ion) (units= 10^2 GPa)
|
||||
|
||||
|
||||
xx yy zz yz xz xy
|
||||
2.151712 0.821165 0.903194 -0.193025 0.623802 0.218053
|
||||
0.895809 1.594364 0.785170 -0.272481 0.451917 0.393302
|
||||
|
@ -155,9 +155,9 @@
|
|||
-0.228347 -0.276855 -0.302464 1.095685 0.035120 0.383056
|
||||
0.588595 0.438924 0.615123 0.019068 1.430415 -0.223495
|
||||
0.234921 0.419808 -0.077707 0.406901 -0.272492 1.192400
|
||||
|
||||
|
||||
Lagrange elastic tensor from long wave magnitudes (relaxed ion) (units= 10^2 GPa)
|
||||
|
||||
|
||||
xx yy zz yz xz xy
|
||||
1.676900 0.770510 0.282665 -0.156313 0.087961 0.172275
|
||||
0.680878 1.362780 0.359935 -0.051216 0.332129 0.233060
|
||||
|
@ -165,9 +165,9 @@
|
|||
-0.430636 -0.183218 -0.458648 0.827382 -0.221360 0.213475
|
||||
0.177202 0.635556 0.238843 -0.154888 0.817643 -0.062287
|
||||
0.324801 0.299406 -0.026889 0.387727 -0.062204 0.928503
|
||||
|
||||
Flexoelectric force response tensor (units: eV)
|
||||
|
||||
|
||||
Flexoelectric force-response tensor (units: eV)
|
||||
|
||||
atom dir xx yy zz yz xz xy
|
||||
1 xx 19.099531 8.580296 3.174505 -2.163455 1.023616 2.004745
|
||||
1 yy 8.337894 16.244754 4.073712 -0.595975 4.629456 2.712108
|
||||
|
@ -175,15 +175,21 @@
|
|||
1 yz -5.011245 -1.443223 -5.337129 9.743105 -2.576025 1.719706
|
||||
1 xz 0.533174 7.396009 2.779450 -1.802453 9.629768 -0.380467
|
||||
1 xy 2.063078 3.484120 -0.312970 4.511988 -0.379491 11.191147
|
||||
1 zy -2.429189 -0.593183 0.231828 9.590226 -1.374008 4.555974
|
||||
1 zx 1.065583 6.268421 -1.730250 -2.221330 8.155396 -2.134850
|
||||
1 yx 4.717090 3.306869 1.267448 1.752903 -1.047128 10.592190
|
||||
2 xx 19.099830 8.580476 3.174659 -2.163394 1.023602 2.004803
|
||||
2 yy 8.338049 16.245012 4.073835 -0.596023 4.629511 2.712168
|
||||
2 zz 5.712780 6.781423 19.721528 -1.650897 1.285851 -1.545488
|
||||
2 yz -5.011458 -1.443421 -5.337513 9.743145 -2.575936 1.719803
|
||||
2 xz 0.533172 7.396028 2.779412 -1.802444 9.629825 -0.380402
|
||||
2 xy 2.063225 3.484297 -0.312845 4.512025 -0.379454 11.191197
|
||||
|
||||
2 zy -2.429405 -0.593449 0.231680 9.590262 -1.374051 4.555965
|
||||
2 zx 1.065469 6.268393 -1.730206 -2.221416 8.155491 -2.134940
|
||||
2 yx 4.717444 3.307060 1.267608 1.753003 -1.047246 10.592286
|
||||
|
||||
Displacement-response flexoelectric internal strain tensor (units: Bohr^2)
|
||||
|
||||
|
||||
atom dir xx yy zz yz xz xy
|
||||
1 xx -0.000051 -0.000024 -0.000003 -0.000022 0.000007 -0.000023
|
||||
1 yy 0.000035 0.000027 0.000025 0.000011 0.000003 -0.000003
|
||||
|
@ -191,15 +197,21 @@
|
|||
1 yz 0.000009 0.000007 0.000003 0.000000 -0.000009 0.000005
|
||||
1 xz 0.000015 0.000015 0.000045 -0.000006 -0.000002 -0.000021
|
||||
1 xy -0.000072 -0.000075 -0.000053 -0.000010 -0.000012 -0.000006
|
||||
1 zy 0.000075 0.000078 0.000055 0.000009 0.000012 0.000004
|
||||
1 zx 0.000043 0.000017 -0.000006 0.000023 -0.000009 0.000024
|
||||
1 yx -0.000006 -0.000006 -0.000019 0.000005 0.000006 0.000006
|
||||
2 xx 0.000051 0.000024 0.000003 0.000022 -0.000007 0.000023
|
||||
2 yy -0.000035 -0.000027 -0.000025 -0.000011 -0.000003 0.000003
|
||||
2 zz 0.000020 0.000022 0.000056 -0.000007 0.000001 -0.000022
|
||||
2 yz -0.000009 -0.000007 -0.000003 -0.000000 0.000009 -0.000005
|
||||
2 xz -0.000015 -0.000015 -0.000045 0.000006 0.000002 0.000021
|
||||
2 xy 0.000072 0.000075 0.000053 0.000010 0.000012 0.000006
|
||||
|
||||
2 zy -0.000075 -0.000078 -0.000055 -0.000009 -0.000012 -0.000004
|
||||
2 zx -0.000043 -0.000017 0.000006 -0.000023 0.000009 -0.000024
|
||||
2 yx 0.000006 0.000006 0.000019 -0.000005 -0.000006 -0.000006
|
||||
|
||||
Type-II lattice contribution to flexoelectric tensor (units= nC/m)
|
||||
|
||||
|
||||
xx yy zz yz xz xy
|
||||
xx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||||
yy 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||||
|
@ -210,9 +222,9 @@
|
|||
zy 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||||
zx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||||
yx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||||
|
||||
|
||||
TOTAL flexoelectric tensor (units= nC/m)
|
||||
|
||||
|
||||
xx yy zz yz xz xy
|
||||
xx -2.434229 -1.855357 -1.674559 -0.178539 0.158499 0.155413
|
||||
yy -2.203706 -3.152955 -1.916795 -0.685387 0.639616 0.455140
|
||||
|
@ -224,10 +236,10 @@
|
|||
zx 0.488202 0.334892 0.240478 0.209670 -0.438629 -0.174598
|
||||
yx 0.373342 0.443025 0.018624 0.074401 -0.261648 -0.738990
|
||||
-
|
||||
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
|
||||
|
||||
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.7
|
||||
|
||||
================================================================================
|
||||
|
||||
+Total cpu time 0.027 and wall time 0.028 sec
|
||||
|
||||
|
||||
+Total cpu time 0.538 and wall time 2.617 sec
|
||||
|
||||
anaddb : the run completed succesfully.
|
||||
|
|
Loading…
Reference in New Issue