scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

update multibinit-spin tutorial test refs. move v9-t88 as LWF dynamics tutorial test, more LWF model tutorial

This commit is contained in:
hexu 2022-06-17 09:15:13 +02:00
parent f7238906a1
commit 71c60ad1c2
11 changed files with 812 additions and 717 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

91
doc/tutorial/lwf_model.md
View File

@ -17,7 +17,96 @@ With this lesson, you will learn to:
[TUTORIAL_README]
*Before beginning, you might consider to work in a subdirectory for this tutorial. Why not Work_lwfdyn?*
*Before beginning, you might consider to work in a subdirectory for this tutorial. Why not Work_lwfdyn?
### Basic: how to use MULTIBINIT to run LWF dynamics
With the LWF model built and saved into a netcf file, we can run LWF dynamics calculation with MULTIBINIT. The input files for an example can be found at ~abinit/tests/tutomultibinit/Input/
The netcdf file tmulti6.nc contains the LWF model, and tmulti6.abi is the input file. The input file is shown below. Note that the first line "lwf_pot_fname"
```
lwf_pot_fname = "tmulti6.nc"
ncellmat = 0 2 0 2 0 0 0 0 2
lwf_dynamics=3
lwf_dt =1e-16 s
lwf_ntime = 3000
lwf_nctime = 100
lwf_taut = 1e-14 s
lwf_init_state=1
lwf_var_temperature=1
lwf_temperature_start=600.1
lwf_temperature_end=0.1
lwf_temperature_nstep=7
```
### Basic: how to use MULTIBINIT to run spin dynamics
Once we have the spin model xml file, we can run a spin dynamics calculation with MULTIBINIT. Example input files can be found at ~abinit/tests/tutomultibinit/Input/tmulti5_1.* . There are three files:
* "tmulti5_1.files" is the "files" file, which gives the names of the input and output files for MULTIBINIT.
* "tmulti5_1.abi" is the main input file containing the parameters for the spin dynamics simulation.
* "tmulti5_1.xml" is the file containing the Heisenberg model parameters.
You can copy these three files into a directory (e.g. Work_spindyn).
In tmulti5_1.files, three file names are given:
```
tmulti5_1.abi
tmulti5_1.abo
tmulti5_1.xml
```
which gives the input, output and xml file names. The file tmulti5_1.xml contains the $J_{ij}$ values for a simple toy system which has a cubic lattice and one atom per unit cell. Its critical temperature is around 600K.
In tmulti5_1.abi, the variables for running a spin dynamics calculation are given:
```
prt_model = 0
ncell = 16 16 16 ! number of unit cells in supercell
spin_dynamics = 1 ! switch on spin dynamics
spin_init_state = 2 ! ferromagnetic initial state
spin_temperature = 600 ! temperature of spin (Kelvin)
spin_ntime_pre = 10000 ! time steps for thermolization
spin_ntime = 20000 ! time steps for measurement
spin_nctime = 100 ! Number of time steps between two writes
! into netcdf
spin_dt = 1e-16 s ! Time step (seconds)
spin_projection_qpoint= 0.0 0.0 0.0 ! Wave vector for summation of spin in each
! sublattice.
spin_write_traj = 0 ! do not write spin trajectory to netcdf file
```
To run spin dynamics with MULTIBINIT
```
cd Work_spindyn
multibinit --F03 < tmulti5_1.files > tmulti5_1.txt
```
Note that the .files file will be deprecated in the next version of ABINIT and MULTIBINIT. Then only two files are required. The following variables in the input file can be used to specify the spin potential file and the prefix of the output files.
```
spin_pot_fname = "tmulti5_1.xml"
outdata_prefix = "tmulti5_1.abo"
```
To run the spin dynamics without using the files file,
```
multibinit tmulti5_1.abi --F03 > tmulti5_1.txt
```
After the calculation is done, you will find an output file named tmulti5_1.abo and a netcdf file tmulti5_1.abo_spinhist.nc.
With the LWF model built and saved into a

39
tests/v9/Input/t88.abi → tests/tutomultibinit/Input/tmulti6_1.abi
View File

@ -1,30 +1,19 @@
##############################################################################
#Test for multibinit, just read lwf potential and run dynamics
##############################################################################
prt_model = 0
#dynamics = 0
#ncell = 16 16 80
ncellmat = 0 2 0 2 0 0 0 0 2
#ncell = 32 6 32
ncellmat = 8 0 0 0 8 0 0 0 8 # size of supercell
lwf_dynamics=3 # type of dynamics. 3: Berendsen thermostat
lwf_dt =1e-16 s # time step.
lwf_ntime = 3000 # number of time steps
lwf_nctime = 100 # write to netcdf history file per 100 steps.
lwf_taut = 1e-14 s # characteristic time for berendsen dynamics.
lwf_init_state=1 # initial state. 1: random amplitude.
#
spin_dynamics=0
dynamics=0
### LWF dynamics
lwf_dynamics=3
lwf_dt =1e-16 s
lwf_ntime = 3000
lwf_nctime = 100
lwf_taut = 1e-14 s
lwf_init_state=1
lwf_var_temperature=1
lwf_temperature_start=600.1
lwf_temperature_end=0.1
lwf_temperature_nstep=7
lwf_var_temperature=1 # whether to do variable temperature calculation.
lwf_temperature_start=600.1 # Starting temperature.
lwf_temperature_end=0.1 # Ending temperature.
lwf_temperature_nstep=7 # number of temperature steps.
randomseed=111111 # for testing only
@ -32,14 +21,14 @@ randomseed=111111 # for testing only
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = multibinit
#%% need_cpp_vars = HAVE_NETCDF, HAVE_XML
#%% need_cpp_vars = HAVE_NETCDF
#%% exclude_hosts = nag@abiref
#%% lwf_pot = t88.nc
#%% lwf_pot = tmulti6_1.nc
#%% exec_args = --F03
#%% [files]
#%% files_to_test =
#%% t88.out, tolnlines = 0, tolabs = 0.01, tolrel = 0.02, fld_options = -medium;
#%% tmulti6_1.abo, tolnlines = 0, tolabs = 0.01, tolrel = 0.02, fld_options = -medium;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]

0
tests/v9/Input/t88.nc → tests/tutomultibinit/Input/tmulti6_1.nc
View File

17
tests/tutomultibinit/README Normal file
View File

@ -0,0 +1,17 @@
This directory, tutomultibinit, contains tests which
are related to the development of the MULTIBINIT
Please, see the README file in the tests directory (above this one) to get help.
------------------------------------------------------------------
* Tests tmulti1_* concern lattice model.
* Tests tmulti5_* concern spin model.
* Tests tmulti6_* concern lattice Wannier function (LWF) model.
------------------------------------------------------------------

396
tests/tutomultibinit/Refs/tmulti5_1.abo
View File

@ -1,6 +1,6 @@
.Version 9.1.2 of MULTIBINIT
.(sequential version, prepared for a x86_64_linux_gnu9.2 computer)
.Version 9.7.5 of MULTIBINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2022 ABINIT group .
MULTIBINIT comes with ABSOLUTELY NO WARRANTY.
@ -14,16 +14,13 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sat 4 Apr 2020.
- ( at 13h48 )
.Starting date : Fri 17 Jun 2022.
- ( at 08h54 )
- nproc = 1
================================================================================
Read the information in the reference structure in
-/home/buildbot/bb/ABINIT/abiref_gnu_9.2_serial/xuhe_Multibinit-slc/tests/tutomultibinit/Input/tmulti5_1.xml
to initialize the multibinit input
================================================================================
@ -59,8 +56,6 @@
dipdip_range 16 16 16
ifcana 0
ifcout 2000000
natifc 1
atifc 1
Description of grid 1 :
brav 1
ngqpt 1 1 1
@ -192,218 +187,223 @@ Measurement run:
- 400 3.99000E-14 4.07140E-01 -1.65998E-03
- 500 4.99000E-14 4.06640E-01 -1.64919E-03
- 600 5.99000E-14 4.14103E-01 -1.67888E-03
- 700 6.99000E-14 4.08912E-01 -1.60668E-03
- 700 6.99000E-14 4.08911E-01 -1.60668E-03
- 800 7.99000E-14 4.16814E-01 -1.65593E-03
- 900 8.99000E-14 3.86804E-01 -1.55285E-03
- 1000 9.99000E-14 3.88886E-01 -1.56831E-03
- 1100 1.09900E-13 3.93476E-01 -1.57733E-03
- 1200 1.19900E-13 3.88882E-01 -1.56581E-03
- 1200 1.19900E-13 3.88883E-01 -1.56581E-03
- 1300 1.29900E-13 4.11212E-01 -1.67147E-03
- 1400 1.39900E-13 4.17031E-01 -1.66404E-03
- 1500 1.49900E-13 4.07202E-01 -1.62892E-03
- 1600 1.59900E-13 3.96444E-01 -1.57973E-03
- 1700 1.69900E-13 4.04834E-01 -1.57460E-03
- 1800 1.79900E-13 4.10294E-01 -1.57246E-03
- 1900 1.89900E-13 4.04107E-01 -1.57316E-03
- 2000 1.99900E-13 4.00211E-01 -1.60393E-03
- 2100 2.09900E-13 4.24434E-01 -1.61889E-03
- 2200 2.19900E-13 4.21754E-01 -1.60583E-03
- 2300 2.29900E-13 4.24612E-01 -1.63026E-03
- 2400 2.39900E-13 4.24313E-01 -1.58365E-03
- 2500 2.49900E-13 4.11884E-01 -1.63399E-03
- 1700 1.69900E-13 4.04833E-01 -1.57460E-03
- 1800 1.79900E-13 4.10292E-01 -1.57246E-03
- 1900 1.89900E-13 4.04106E-01 -1.57316E-03
- 2000 1.99900E-13 4.00210E-01 -1.60393E-03
- 2100 2.09900E-13 4.24432E-01 -1.61889E-03
- 2200 2.19900E-13 4.21751E-01 -1.60582E-03
- 2300 2.29900E-13 4.24611E-01 -1.63026E-03
- 2400 2.39900E-13 4.24312E-01 -1.58364E-03
- 2500 2.49900E-13 4.11885E-01 -1.63399E-03
- 2600 2.59900E-13 4.30322E-01 -1.65626E-03
- 2700 2.69900E-13 4.37480E-01 -1.68115E-03
- 2800 2.79900E-13 4.29041E-01 -1.65488E-03
- 2900 2.89900E-13 4.27792E-01 -1.65495E-03
- 3000 2.99900E-13 4.31655E-01 -1.63608E-03
- 3100 3.09900E-13 4.38041E-01 -1.64228E-03
- 3200 3.19900E-13 4.40588E-01 -1.71071E-03
- 3300 3.29900E-13 4.39476E-01 -1.69492E-03
- 3400 3.39900E-13 4.19450E-01 -1.62822E-03
- 3500 3.49900E-13 4.20109E-01 -1.66817E-03
- 3600 3.59900E-13 4.11261E-01 -1.65737E-03
- 3700 3.69900E-13 4.10443E-01 -1.63386E-03
- 3800 3.79900E-13 3.95067E-01 -1.63675E-03
- 3900 3.89900E-13 4.05008E-01 -1.66280E-03
- 4000 3.99900E-13 4.15050E-01 -1.69400E-03
- 4100 4.09900E-13 4.24602E-01 -1.73936E-03
- 4200 4.19900E-13 4.19216E-01 -1.67900E-03
- 4300 4.29900E-13 4.23497E-01 -1.67948E-03
- 4400 4.39900E-13 4.16292E-01 -1.61090E-03
- 4500 4.49900E-13 4.34401E-01 -1.66684E-03
- 4600 4.59900E-13 4.33630E-01 -1.63833E-03
- 4700 4.69900E-13 4.44950E-01 -1.71258E-03
- 4800 4.79900E-13 4.18638E-01 -1.62418E-03
- 4900 4.89900E-13 4.19337E-01 -1.67102E-03
- 5000 4.99900E-13 4.07179E-01 -1.63767E-03
- 5100 5.09900E-13 4.11019E-01 -1.66040E-03
- 5200 5.19900E-13 4.14253E-01 -1.58995E-03
- 5300 5.29900E-13 4.16194E-01 -1.61066E-03
- 5400 5.39900E-13 4.24972E-01 -1.68482E-03
- 5500 5.49900E-13 4.31294E-01 -1.67976E-03
- 5600 5.59900E-13 4.26246E-01 -1.66856E-03
- 5700 5.69900E-13 4.33299E-01 -1.68633E-03
- 5800 5.79900E-13 4.43020E-01 -1.69480E-03
- 5900 5.89900E-13 4.31454E-01 -1.71318E-03
- 6000 5.99900E-13 4.21035E-01 -1.68612E-03
- 6100 6.09900E-13 4.19974E-01 -1.69339E-03
- 6200 6.19900E-13 4.20614E-01 -1.68357E-03
- 6300 6.29900E-13 4.12805E-01 -1.64457E-03
- 6400 6.39900E-13 4.30769E-01 -1.63917E-03
- 6500 6.49900E-13 4.45935E-01 -1.71303E-03
- 6600 6.59900E-13 4.37182E-01 -1.70019E-03
- 6700 6.69900E-13 4.37470E-01 -1.70613E-03
- 6800 6.79900E-13 4.45197E-01 -1.70368E-03
- 6900 6.89900E-13 4.55525E-01 -1.72075E-03
- 7000 6.99900E-13 4.32944E-01 -1.65975E-03
- 7100 7.09900E-13 4.23765E-01 -1.68255E-03
- 7200 7.19900E-13 4.26420E-01 -1.67779E-03
- 7300 7.29900E-13 4.37587E-01 -1.69837E-03
- 7400 7.39900E-13 4.05285E-01 -1.64381E-03
- 7500 7.49900E-13 4.06493E-01 -1.63118E-03
- 7600 7.59900E-13 4.16431E-01 -1.66765E-03
- 7700 7.69900E-13 4.08500E-01 -1.68051E-03
- 7800 7.79900E-13 3.98179E-01 -1.63850E-03
- 7900 7.89900E-13 4.05762E-01 -1.65710E-03
- 8000 7.99900E-13 3.90700E-01 -1.60333E-03
- 8100 8.09900E-13 3.78683E-01 -1.55006E-03
- 8200 8.19900E-13 3.92015E-01 -1.61545E-03
- 8300 8.29900E-13 4.10923E-01 -1.62147E-03
- 8400 8.39900E-13 4.18130E-01 -1.60560E-03
- 8500 8.49900E-13 4.10368E-01 -1.65603E-03
- 8600 8.59900E-13 4.00259E-01 -1.56584E-03
- 8700 8.69900E-13 4.06887E-01 -1.64030E-03
- 8800 8.79900E-13 3.99141E-01 -1.66183E-03
- 8900 8.89900E-13 3.78199E-01 -1.63708E-03
- 9000 8.99900E-13 3.82663E-01 -1.61865E-03
- 9100 9.09900E-13 3.73078E-01 -1.60058E-03
- 9200 9.19900E-13 3.80225E-01 -1.56263E-03
- 9300 9.29900E-13 3.78819E-01 -1.59857E-03
- 9400 9.39900E-13 3.83286E-01 -1.65158E-03
- 9500 9.49900E-13 3.70721E-01 -1.55508E-03
- 9600 9.59900E-13 3.82734E-01 -1.60800E-03
- 9700 9.69900E-13 3.91252E-01 -1.59846E-03
- 9800 9.79900E-13 3.49997E-01 -1.56366E-03
- 9900 9.89900E-13 3.37750E-01 -1.55113E-03
- 10000 9.99900E-13 3.64951E-01 -1.58060E-03
- 10100 1.00990E-12 3.67728E-01 -1.60421E-03
- 10200 1.01990E-12 3.58662E-01 -1.55882E-03
- 10300 1.02990E-12 3.47163E-01 -1.54194E-03
- 10400 1.03990E-12 3.58236E-01 -1.53260E-03
- 10500 1.04990E-12 3.70153E-01 -1.54949E-03
- 10600 1.05990E-12 3.80200E-01 -1.65566E-03
- 10700 1.06990E-12 3.70930E-01 -1.59730E-03
- 10800 1.07990E-12 3.63265E-01 -1.61611E-03
- 10900 1.08990E-12 3.65619E-01 -1.61792E-03
- 11000 1.09990E-12 3.59287E-01 -1.57846E-03
- 11100 1.10990E-12 3.47140E-01 -1.60657E-03
- 11200 1.11990E-12 3.58195E-01 -1.55457E-03
- 11300 1.12990E-12 3.70524E-01 -1.58878E-03
- 11400 1.13990E-12 3.72372E-01 -1.62380E-03
- 11500 1.14990E-12 3.77866E-01 -1.61386E-03
- 11600 1.15990E-12 3.89473E-01 -1.64796E-03
- 11700 1.16990E-12 3.81120E-01 -1.61575E-03
- 11800 1.17990E-12 3.75373E-01 -1.60060E-03
- 11900 1.18990E-12 3.78113E-01 -1.63765E-03
- 12000 1.19990E-12 3.95503E-01 -1.67154E-03
- 12100 1.20990E-12 3.98222E-01 -1.67058E-03
- 12200 1.21990E-12 3.95915E-01 -1.61677E-03
- 12300 1.22990E-12 3.99626E-01 -1.65394E-03
- 12400 1.23990E-12 3.86145E-01 -1.59775E-03
- 12500 1.24990E-12 3.68412E-01 -1.55676E-03
- 12600 1.25990E-12 3.39823E-01 -1.53895E-03
- 12700 1.26990E-12 3.52785E-01 -1.60212E-03
- 12800 1.27990E-12 3.68502E-01 -1.59676E-03
- 12900 1.28990E-12 3.64277E-01 -1.63219E-03
- 13000 1.29990E-12 3.69870E-01 -1.62307E-03
- 13100 1.30990E-12 3.84282E-01 -1.64943E-03
- 13200 1.31990E-12 3.89558E-01 -1.67282E-03
- 13300 1.32990E-12 3.93512E-01 -1.66414E-03
- 13400 1.33990E-12 3.88414E-01 -1.62364E-03
- 13500 1.34990E-12 4.15160E-01 -1.66490E-03
- 13600 1.35990E-12 4.27247E-01 -1.66276E-03
- 13700 1.36990E-12 4.26873E-01 -1.67271E-03
- 13800 1.37990E-12 4.12603E-01 -1.65134E-03
- 13900 1.38990E-12 4.12626E-01 -1.62457E-03
- 14000 1.39990E-12 4.02739E-01 -1.57691E-03
- 14100 1.40990E-12 4.03184E-01 -1.66040E-03
- 14200 1.41990E-12 4.03619E-01 -1.61923E-03
- 14300 1.42990E-12 3.77530E-01 -1.57721E-03
- 14400 1.43990E-12 4.02998E-01 -1.62251E-03
- 14500 1.44990E-12 4.08738E-01 -1.66707E-03
- 14600 1.45990E-12 4.18447E-01 -1.65719E-03
- 14700 1.46990E-12 4.01908E-01 -1.57028E-03
- 14800 1.47990E-12 4.14779E-01 -1.63222E-03
- 14900 1.48990E-12 4.21147E-01 -1.64361E-03
- 15000 1.49990E-12 4.33024E-01 -1.64451E-03
- 15100 1.50990E-12 4.20831E-01 -1.63216E-03
- 15200 1.51990E-12 4.17467E-01 -1.63523E-03
- 15300 1.52990E-12 4.21535E-01 -1.63847E-03
- 15400 1.53990E-12 4.25090E-01 -1.63058E-03
- 15500 1.54990E-12 4.43817E-01 -1.64036E-03
- 15600 1.55990E-12 4.63900E-01 -1.71500E-03
- 15700 1.56990E-12 4.56185E-01 -1.66921E-03
- 15800 1.57990E-12 4.60837E-01 -1.74071E-03
- 15900 1.58990E-12 4.30553E-01 -1.71560E-03
- 16000 1.59990E-12 4.31775E-01 -1.68457E-03
- 16100 1.60990E-12 3.83342E-01 -1.56594E-03
- 16200 1.61990E-12 3.79352E-01 -1.61704E-03
- 16300 1.62990E-12 3.87796E-01 -1.60682E-03
- 16400 1.63990E-12 3.98977E-01 -1.64554E-03
- 16500 1.64990E-12 3.90695E-01 -1.63110E-03
- 16600 1.65990E-12 3.93363E-01 -1.65650E-03
- 16700 1.66990E-12 3.89574E-01 -1.66495E-03
- 16800 1.67990E-12 4.09414E-01 -1.69420E-03
- 16900 1.68990E-12 4.00183E-01 -1.64958E-03
- 17000 1.69990E-12 4.11722E-01 -1.63656E-03
- 17100 1.70990E-12 3.99835E-01 -1.62517E-03
- 17200 1.71990E-12 3.97656E-01 -1.68898E-03
- 17300 1.72990E-12 3.77180E-01 -1.63072E-03
- 17400 1.73990E-12 4.04765E-01 -1.64893E-03
- 17500 1.74990E-12 4.03647E-01 -1.67017E-03
- 17600 1.75990E-12 4.00637E-01 -1.66471E-03
- 17700 1.76990E-12 3.97030E-01 -1.68704E-03
- 17800 1.77990E-12 3.83339E-01 -1.62073E-03
- 17900 1.78990E-12 3.66279E-01 -1.57527E-03
- 18000 1.79990E-12 3.55953E-01 -1.54461E-03
- 18100 1.80990E-12 3.86153E-01 -1.66760E-03
- 18200 1.81990E-12 3.99528E-01 -1.65658E-03
- 18300 1.82990E-12 3.85170E-01 -1.67223E-03
- 18400 1.83990E-12 3.64834E-01 -1.61122E-03
- 18500 1.84990E-12 3.64470E-01 -1.61522E-03
- 18600 1.85990E-12 3.77827E-01 -1.63074E-03
- 18700 1.86990E-12 4.05429E-01 -1.69430E-03
- 18800 1.87990E-12 3.81800E-01 -1.57239E-03
- 18900 1.88990E-12 3.92196E-01 -1.59600E-03
- 19000 1.89990E-12 4.01563E-01 -1.66293E-03
- 19100 1.90990E-12 4.01909E-01 -1.65920E-03
- 19200 1.91990E-12 3.96538E-01 -1.63628E-03
- 19300 1.92990E-12 4.03100E-01 -1.63754E-03
- 19400 1.93990E-12 4.01510E-01 -1.63645E-03
- 19500 1.94990E-12 4.00557E-01 -1.61548E-03
- 19600 1.95990E-12 4.21179E-01 -1.64338E-03
- 19700 1.96990E-12 4.10024E-01 -1.64564E-03
- 19800 1.97990E-12 4.04351E-01 -1.61656E-03
- 19900 1.98990E-12 3.99288E-01 -1.62455E-03
- 20000 1.99990E-12 4.04057E-01 -1.64932E-03
- 2700 2.69900E-13 4.37481E-01 -1.68114E-03
- 2800 2.79900E-13 4.29039E-01 -1.65488E-03
- 2900 2.89900E-13 4.27790E-01 -1.65494E-03
- 3000 2.99900E-13 4.31654E-01 -1.63608E-03
- 3100 3.09900E-13 4.38043E-01 -1.64229E-03
- 3200 3.19900E-13 4.40595E-01 -1.71071E-03
- 3300 3.29900E-13 4.39478E-01 -1.69493E-03
- 3400 3.39900E-13 4.19441E-01 -1.62819E-03
- 3500 3.49900E-13 4.20102E-01 -1.66815E-03
- 3600 3.59900E-13 4.11257E-01 -1.65734E-03
- 3700 3.69900E-13 4.10461E-01 -1.63390E-03
- 3800 3.79900E-13 3.95106E-01 -1.63685E-03
- 3900 3.89900E-13 4.04994E-01 -1.66264E-03
- 4000 3.99900E-13 4.15029E-01 -1.69392E-03
- 4100 4.09900E-13 4.24597E-01 -1.73933E-03
- 4200 4.19900E-13 4.19242E-01 -1.67910E-03
- 4300 4.29900E-13 4.23477E-01 -1.67941E-03
- 4400 4.39900E-13 4.16264E-01 -1.61091E-03
- 4500 4.49900E-13 4.34346E-01 -1.66666E-03
- 4600 4.59900E-13 4.33660E-01 -1.63824E-03
- 4700 4.69900E-13 4.44885E-01 -1.71255E-03
- 4800 4.79900E-13 4.18532E-01 -1.62441E-03
- 4900 4.89900E-13 4.19277E-01 -1.67130E-03
- 5000 4.99900E-13 4.07060E-01 -1.63852E-03
- 5100 5.09900E-13 4.10903E-01 -1.66122E-03
- 5200 5.19900E-13 4.14244E-01 -1.58952E-03
- 5300 5.29900E-13 4.16158E-01 -1.61014E-03
- 5400 5.39900E-13 4.24649E-01 -1.68513E-03
- 5500 5.49900E-13 4.30790E-01 -1.67924E-03
- 5600 5.59900E-13 4.27012E-01 -1.66856E-03
- 5700 5.69900E-13 4.33570E-01 -1.68391E-03
- 5800 5.79900E-13 4.43436E-01 -1.69961E-03
- 5900 5.89900E-13 4.30855E-01 -1.71164E-03
- 6000 5.99900E-13 4.21327E-01 -1.68598E-03
- 6100 6.09900E-13 4.20145E-01 -1.69373E-03
- 6200 6.19900E-13 4.19493E-01 -1.68749E-03
- 6300 6.29900E-13 4.10679E-01 -1.64115E-03
- 6400 6.39900E-13 4.28977E-01 -1.63952E-03
- 6500 6.49900E-13 4.45905E-01 -1.71563E-03
- 6600 6.59900E-13 4.36310E-01 -1.69221E-03
- 6700 6.69900E-13 4.37061E-01 -1.70095E-03
- 6800 6.79900E-13 4.45819E-01 -1.70916E-03
- 6900 6.89900E-13 4.52511E-01 -1.71857E-03
- 7000 6.99900E-13 4.31459E-01 -1.66217E-03
- 7100 7.09900E-13 4.23309E-01 -1.67802E-03
- 7200 7.19900E-13 4.28371E-01 -1.68479E-03
- 7300 7.29900E-13 4.39003E-01 -1.70735E-03
- 7400 7.39900E-13 4.10565E-01 -1.65667E-03
- 7500 7.49900E-13 4.07071E-01 -1.62998E-03
- 7600 7.59900E-13 4.12319E-01 -1.64950E-03
- 7700 7.69900E-13 4.00597E-01 -1.65820E-03
- 7800 7.79900E-13 3.87518E-01 -1.62348E-03
- 7900 7.89900E-13 3.88547E-01 -1.61359E-03
- 8000 7.99900E-13 3.75965E-01 -1.57990E-03
- 8100 8.09900E-13 3.69954E-01 -1.54415E-03
- 8200 8.19900E-13 3.80120E-01 -1.60663E-03
- 8300 8.29900E-13 4.04735E-01 -1.61889E-03
- 8400 8.39900E-13 4.18843E-01 -1.60163E-03
- 8500 8.49900E-13 4.08877E-01 -1.63974E-03
- 8600 8.59900E-13 4.01119E-01 -1.54998E-03
- 8700 8.69900E-13 4.08740E-01 -1.64008E-03
- 8800 8.79900E-13 4.03953E-01 -1.68153E-03
- 8900 8.89900E-13 3.90120E-01 -1.64716E-03
- 9000 8.99900E-13 3.96204E-01 -1.63266E-03
- 9100 9.09900E-13 3.85191E-01 -1.61577E-03
- 9200 9.19900E-13 3.81491E-01 -1.58383E-03
- 9300 9.29900E-13 3.70522E-01 -1.59007E-03
- 9400 9.39900E-13 3.73901E-01 -1.62912E-03
- 9500 9.49900E-13 3.63337E-01 -1.54506E-03
- 9600 9.59900E-13 3.62745E-01 -1.58485E-03
- 9700 9.69900E-13 3.73526E-01 -1.60562E-03
- 9800 9.79900E-13 3.43898E-01 -1.58665E-03
- 9900 9.89900E-13 3.36877E-01 -1.56732E-03
- 10000 9.99900E-13 3.62965E-01 -1.57255E-03
- 10100 1.00990E-12 3.62164E-01 -1.61048E-03
- 10200 1.01990E-12 3.56070E-01 -1.56930E-03
- 10300 1.02990E-12 3.42464E-01 -1.53824E-03
- 10400 1.03990E-12 3.63650E-01 -1.52587E-03
- 10500 1.04990E-12 3.68805E-01 -1.53288E-03
- 10600 1.05990E-12 3.90708E-01 -1.66817E-03
- 10700 1.06990E-12 3.86960E-01 -1.62956E-03
- 10800 1.07990E-12 3.84246E-01 -1.62274E-03
- 10900 1.08990E-12 3.79028E-01 -1.61431E-03
- 11000 1.09990E-12 3.66570E-01 -1.57150E-03
- 11100 1.10990E-12 3.55449E-01 -1.60567E-03
- 11200 1.11990E-12 3.73371E-01 -1.57389E-03
- 11300 1.12990E-12 3.97386E-01 -1.60571E-03
- 11400 1.13990E-12 3.97406E-01 -1.61388E-03
- 11500 1.14990E-12 3.94030E-01 -1.60169E-03
- 11600 1.15990E-12 4.10516E-01 -1.64854E-03
- 11700 1.16990E-12 4.03532E-01 -1.61070E-03
- 11800 1.17990E-12 3.99550E-01 -1.60275E-03
- 11900 1.18990E-12 3.87971E-01 -1.59129E-03
- 12000 1.19990E-12 4.03839E-01 -1.62491E-03
- 12100 1.20990E-12 4.11336E-01 -1.65945E-03
- 12200 1.21990E-12 4.15279E-01 -1.61784E-03
- 12300 1.22990E-12 4.07863E-01 -1.63274E-03
- 12400 1.23990E-12 3.93856E-01 -1.60333E-03
- 12500 1.24990E-12 3.82210E-01 -1.57273E-03
- 12600 1.25990E-12 3.66931E-01 -1.57378E-03
- 12700 1.26990E-12 3.74094E-01 -1.62316E-03
- 12800 1.27990E-12 3.88269E-01 -1.62706E-03
- 12900 1.28990E-12 3.85840E-01 -1.65389E-03
- 13000 1.29990E-12 3.90144E-01 -1.64443E-03
- 13100 1.30990E-12 4.05663E-01 -1.66165E-03
- 13200 1.31990E-12 3.92880E-01 -1.67189E-03
- 13300 1.32990E-12 3.91326E-01 -1.65005E-03
- 13400 1.33990E-12 3.84616E-01 -1.61490E-03
- 13500 1.34990E-12 4.14685E-01 -1.67495E-03
- 13600 1.35990E-12 4.26395E-01 -1.66753E-03
- 13700 1.36990E-12 4.21081E-01 -1.66356E-03
- 13800 1.37990E-12 4.11687E-01 -1.65747E-03
- 13900 1.38990E-12 4.18440E-01 -1.63624E-03
- 14000 1.39990E-12 4.02841E-01 -1.61077E-03
- 14100 1.40990E-12 4.00724E-01 -1.64912E-03
- 14200 1.41990E-12 4.01048E-01 -1.63693E-03
- 14300 1.42990E-12 3.67160E-01 -1.59277E-03
- 14400 1.43990E-12 3.90802E-01 -1.61353E-03
- 14500 1.44990E-12 3.98887E-01 -1.64185E-03
- 14600 1.45990E-12 4.08078E-01 -1.66297E-03
- 14700 1.46990E-12 3.96459E-01 -1.58083E-03
- 14800 1.47990E-12 4.07616E-01 -1.63317E-03
- 14900 1.48990E-12 4.17148E-01 -1.66782E-03
- 15000 1.49990E-12 4.18182E-01 -1.63388E-03
- 15100 1.50990E-12 4.11377E-01 -1.63091E-03
- 15200 1.51990E-12 4.03115E-01 -1.63199E-03
- 15300 1.52990E-12 4.05113E-01 -1.63781E-03
- 15400 1.53990E-12 4.16686E-01 -1.63422E-03
- 15500 1.54990E-12 4.44007E-01 -1.64840E-03
- 15600 1.55990E-12 4.55144E-01 -1.70735E-03
- 15700 1.56990E-12 4.49873E-01 -1.67283E-03
- 15800 1.57990E-12 4.49936E-01 -1.72310E-03
- 15900 1.58990E-12 4.17198E-01 -1.66821E-03
- 16000 1.59990E-12 4.22071E-01 -1.66364E-03
- 16100 1.60990E-12 3.81633E-01 -1.55882E-03
- 16200 1.61990E-12 3.85116E-01 -1.60855E-03
- 16300 1.62990E-12 3.88135E-01 -1.61485E-03
- 16400 1.63990E-12 3.92963E-01 -1.65261E-03
- 16500 1.64990E-12 3.86438E-01 -1.63420E-03
- 16600 1.65990E-12 3.86710E-01 -1.67478E-03
- 16700 1.66990E-12 3.85120E-01 -1.68009E-03
- 16800 1.67990E-12 4.04436E-01 -1.68423E-03
- 16900 1.68990E-12 4.05322E-01 -1.66081E-03
- 17000 1.69990E-12 4.17726E-01 -1.65146E-03
- 17100 1.70990E-12 4.05021E-01 -1.65891E-03
- 17200 1.71990E-12 3.99970E-01 -1.70456E-03
- 17300 1.72990E-12 3.83893E-01 -1.65872E-03
- 17400 1.73990E-12 4.06358E-01 -1.65193E-03
- 17500 1.74990E-12 4.02032E-01 -1.68952E-03
- 17600 1.75990E-12 4.01791E-01 -1.68824E-03
- 17700 1.76990E-12 3.87630E-01 -1.69331E-03
- 17800 1.77990E-12 3.81328E-01 -1.63764E-03
- 17900 1.78990E-12 3.66680E-01 -1.58902E-03
- 18000 1.79990E-12 3.58966E-01 -1.55171E-03
- 18100 1.80990E-12 3.77642E-01 -1.64700E-03
- 18200 1.81990E-12 3.91222E-01 -1.66651E-03
- 18300 1.82990E-12 3.66978E-01 -1.65844E-03
- 18400 1.83990E-12 3.50441E-01 -1.59254E-03
- 18500 1.84990E-12 3.64974E-01 -1.63406E-03
- 18600 1.85990E-12 3.84303E-01 -1.64779E-03
- 18700 1.86990E-12 4.10095E-01 -1.68894E-03
- 18800 1.87990E-12 3.93993E-01 -1.59427E-03
- 18900 1.88990E-12 4.07302E-01 -1.62475E-03
- 19000 1.89990E-12 4.11266E-01 -1.66594E-03
- 19100 1.90990E-12 4.07706E-01 -1.66295E-03
- 19200 1.91990E-12 3.96777E-01 -1.63078E-03
- 19300 1.92990E-12 4.03843E-01 -1.64167E-03
- 19400 1.93990E-12 4.15483E-01 -1.65930E-03
- 19500 1.94990E-12 4.17172E-01 -1.64639E-03
- 19600 1.95990E-12 4.33472E-01 -1.64022E-03
- 19700 1.96990E-12 4.29135E-01 -1.67349E-03
- 19800 1.97990E-12 4.26297E-01 -1.63287E-03
- 19900 1.98990E-12 4.18604E-01 -1.63063E-03
- 20000 1.99990E-12 4.27165E-01 -1.65884E-03
--------------------------------------------------------------------------------
Summary of spin dynamics:
At the end of the run, the average spin at each sublattice is
Sublattice <M_i>(x) <M_i>(y) <M_i>(z) ||<M_i>||
- 0001 -0.19330 0.01525 0.35449 0.40406
- 0001 -0.21747 0.04833 0.36447 0.42717
# Temperature Cv chi BinderU4 Mst
600.00000 7.93257E+03 8.28465E-02 0.66159E+00 4.03419E-01
600.00000 7.71237E+03 7.31239E-02 0.66221E+00 4.04518E-01
================================================================================
================================================================================
-
- Proc. 0 individual time (sec): cpu= 58.8 wall= 58.9
- Proc. 0 individual time (sec): cpu= 33.4 wall= 33.6
================================================================================
+Total cpu time 58.760 and wall time 58.904 sec
+Total cpu time 33.360 and wall time 33.571 sec
multibinit : the run completed succesfully.
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 0 allocations and 0 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 73881 allocations and 73881 deallocations in Fortran
- Remaining memory at the end of the calculation is 0

282
tests/tutomultibinit/Refs/tmulti5_2.abo
View File

@ -1,6 +1,6 @@
.Version 9.2.1 of MULTIBINIT
.(sequential version, prepared for a x86_64_linux_gnu9.2 computer)
.Version 9.7.5 of MULTIBINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2022 ABINIT group .
MULTIBINIT comes with ABSOLUTELY NO WARRANTY.
@ -14,16 +14,13 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 22 Sep 2020.
- ( at 21h14 )
.Starting date : Fri 17 Jun 2022.
- ( at 08h55 )
- nproc = 1
================================================================================
Read the information in the reference structure in
-/home/buildbot/bb/ABINIT/abiref_gnu_9.2_serial/xuhe_v9.2-newvar/tests/tutomultibinit/Input/tmulti5_2.xml
to initialize the multibinit input
================================================================================
@ -62,9 +59,6 @@
dipdip_range 6 6 6
ifcana 0
ifcout 2000000
natifc 20
atifc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
16 17 18 19 20
Description of grid 1 :
brav 1
ngqpt 1 1 1
@ -86,6 +80,7 @@ reading spin terms.
Starting temperature dependent calculations. T from 0.00000E+00 K to 9.00000E+02
===============================================================================
Temperature: 0.00000E+00 K.
Initial spins set according to spin_init_* variables.
================================================================================
Spin dynamic steps:
================================================================================
@ -2141,168 +2136,168 @@ Thermalization run:
- 4900 4.89900E-13 1.86630E-01 -5.73120E-03
- 5000 4.99900E-13 1.56247E-01 -5.08276E-03
- 5100 5.09900E-13 1.54384E-01 -5.14519E-03
- 5200 5.19900E-13 1.52112E-01 -4.81992E-03
- 5200 5.19900E-13 1.52113E-01 -4.81992E-03
- 5300 5.29900E-13 1.27985E-01 -4.51476E-03
- 5400 5.39900E-13 1.24147E-01 -5.00691E-03
- 5500 5.49900E-13 1.34590E-01 -4.81865E-03
- 5600 5.59900E-13 1.22970E-01 -5.17427E-03
- 5700 5.69900E-13 9.83144E-02 -5.38505E-03
- 5800 5.79900E-13 1.20328E-01 -5.23873E-03
- 5900 5.89900E-13 1.59300E-01 -5.66732E-03
- 5900 5.89900E-13 1.59301E-01 -5.66732E-03
- 6000 5.99900E-13 1.82373E-01 -5.79100E-03
- 6100 6.09900E-13 2.00811E-01 -5.65618E-03
- 6100 6.09900E-13 2.00812E-01 -5.65618E-03
- 6200 6.19900E-13 1.49307E-01 -5.42832E-03
- 6300 6.29900E-13 1.48005E-01 -5.42394E-03
- 6300 6.29900E-13 1.48005E-01 -5.42393E-03
- 6400 6.39900E-13 1.18927E-01 -5.45001E-03
- 6500 6.49900E-13 1.70968E-01 -5.54425E-03
- 6500 6.49900E-13 1.70967E-01 -5.54425E-03
- 6600 6.59900E-13 1.77405E-01 -5.21873E-03
- 6700 6.69900E-13 1.99552E-01 -5.10256E-03
- 6800 6.79900E-13 2.00255E-01 -5.29109E-03
- 6900 6.89900E-13 2.05692E-01 -5.47124E-03
- 7000 6.99900E-13 2.21628E-01 -5.61187E-03
- 7000 6.99900E-13 2.21628E-01 -5.61188E-03
- 7100 7.09900E-13 2.09999E-01 -4.92630E-03
- 7200 7.19900E-13 2.13288E-01 -4.85085E-03
- 7200 7.19900E-13 2.13287E-01 -4.85085E-03
- 7300 7.29900E-13 1.99775E-01 -5.11611E-03
- 7400 7.39900E-13 1.83679E-01 -5.26223E-03
- 7500 7.49900E-13 1.89736E-01 -5.04763E-03
- 7600 7.59900E-13 1.92521E-01 -4.80646E-03
- 7700 7.69900E-13 2.21521E-01 -4.97646E-03
- 7800 7.79900E-13 2.45127E-01 -4.95761E-03
- 7900 7.89900E-13 2.41065E-01 -5.53089E-03
- 7700 7.69900E-13 2.21521E-01 -4.97647E-03
- 7800 7.79900E-13 2.45127E-01 -4.95762E-03
- 7900 7.89900E-13 2.41065E-01 -5.53088E-03
- 8000 7.99900E-13 2.50052E-01 -5.46008E-03
- 8100 8.09900E-13 2.72180E-01 -5.42952E-03
- 8200 8.19900E-13 2.67677E-01 -5.55971E-03
- 8300 8.29900E-13 2.55013E-01 -5.54722E-03
- 8400 8.39900E-13 2.52818E-01 -5.20777E-03
- 8500 8.49900E-13 2.69168E-01 -4.87186E-03
- 8600 8.59900E-13 2.94583E-01 -5.51652E-03
- 8600 8.59900E-13 2.94582E-01 -5.51652E-03
- 8700 8.69900E-13 3.02048E-01 -6.08233E-03
- 8800 8.79900E-13 2.89626E-01 -5.98846E-03
- 8900 8.89900E-13 2.55815E-01 -5.78272E-03
- 9000 8.99900E-13 2.34126E-01 -5.61305E-03
- 9100 9.09900E-13 2.47946E-01 -5.66849E-03
- 9200 9.19900E-13 2.49555E-01 -5.54602E-03
- 9300 9.29900E-13 2.27774E-01 -5.45772E-03
- 9400 9.39900E-13 2.54366E-01 -5.92761E-03
- 9500 9.49900E-13 2.45024E-01 -5.59347E-03
- 9600 9.59900E-13 2.43697E-01 -6.08107E-03
- 9700 9.69900E-13 2.52471E-01 -5.68604E-03
- 9800 9.79900E-13 2.64786E-01 -5.71069E-03
- 9900 9.89900E-13 2.42030E-01 -5.48624E-03
- 10000 9.99900E-13 2.33725E-01 -5.53201E-03
- 8900 8.89900E-13 2.55814E-01 -5.78272E-03
- 9000 8.99900E-13 2.34125E-01 -5.61306E-03
- 9100 9.09900E-13 2.47945E-01 -5.66848E-03
- 9200 9.19900E-13 2.49554E-01 -5.54602E-03
- 9300 9.29900E-13 2.27772E-01 -5.45768E-03
- 9400 9.39900E-13 2.54364E-01 -5.92757E-03
- 9500 9.49900E-13 2.45027E-01 -5.59356E-03
- 9600 9.59900E-13 2.43695E-01 -6.08110E-03
- 9700 9.69900E-13 2.52470E-01 -5.68609E-03
- 9800 9.79900E-13 2.64784E-01 -5.71071E-03
- 9900 9.89900E-13 2.42026E-01 -5.48627E-03
- 10000 9.99900E-13 2.33720E-01 -5.53204E-03
Measurement run:
- 100 9.90000E-15 1.90170E-01 -5.53964E-03
- 200 1.99000E-14 1.90669E-01 -5.02508E-03
- 300 2.99000E-14 1.87567E-01 -4.96885E-03
- 400 3.99000E-14 1.79119E-01 -4.91518E-03
- 500 4.99000E-14 1.77007E-01 -5.12803E-03
- 600 5.99000E-14 1.89285E-01 -5.18699E-03
- 700 6.99000E-14 2.11138E-01 -5.35076E-03
- 800 7.99000E-14 2.07415E-01 -5.74816E-03
- 900 8.99000E-14 1.98083E-01 -5.18694E-03
- 1000 9.99000E-14 1.97717E-01 -5.27005E-03
- 1100 1.09900E-13 1.85833E-01 -5.32194E-03
- 1200 1.19900E-13 2.08940E-01 -5.56963E-03
- 1300 1.29900E-13 2.04907E-01 -5.26425E-03
- 1400 1.39900E-13 1.95720E-01 -5.11658E-03
- 1500 1.49900E-13 2.30180E-01 -4.75926E-03
- 1600 1.59900E-13 2.13031E-01 -5.06734E-03
- 1700 1.69900E-13 2.36419E-01 -5.51375E-03
- 1800 1.79900E-13 2.26347E-01 -5.15777E-03
- 1900 1.89900E-13 2.42237E-01 -5.49804E-03
- 2000 1.99900E-13 2.40722E-01 -5.15822E-03
- 2100 2.09900E-13 2.26709E-01 -5.58637E-03
- 2200 2.19900E-13 2.08136E-01 -5.26715E-03
- 2300 2.29900E-13 1.93228E-01 -5.25048E-03
- 2400 2.39900E-13 2.01797E-01 -5.35847E-03
- 2500 2.49900E-13 1.99627E-01 -5.11537E-03
- 2600 2.59900E-13 1.80116E-01 -4.89305E-03
- 2700 2.69900E-13 1.88254E-01 -4.91133E-03
- 2800 2.79900E-13 1.92593E-01 -4.81988E-03
- 2900 2.89900E-13 1.57631E-01 -4.77373E-03
- 3000 2.99900E-13 1.57006E-01 -5.02387E-03
- 3100 3.09900E-13 1.45721E-01 -4.95947E-03
- 3200 3.19900E-13 1.70261E-01 -5.31256E-03
- 3300 3.29900E-13 1.42772E-01 -5.21395E-03
- 3400 3.39900E-13 1.33945E-01 -5.19116E-03
- 3500 3.49900E-13 1.46504E-01 -5.04303E-03
- 3600 3.59900E-13 1.46887E-01 -4.91615E-03
- 3700 3.69900E-13 1.64043E-01 -5.04678E-03
- 3800 3.79900E-13 1.69730E-01 -5.26142E-03
- 3900 3.89900E-13 1.71581E-01 -5.51883E-03
- 4000 3.99900E-13 1.75505E-01 -5.50916E-03
- 4100 4.09900E-13 1.68536E-01 -5.06720E-03
- 4200 4.19900E-13 1.75595E-01 -5.19400E-03
- 4300 4.29900E-13 1.67116E-01 -5.45188E-03
- 4400 4.39900E-13 1.64945E-01 -5.10634E-03
- 4500 4.49900E-13 1.38853E-01 -4.87614E-03
- 4600 4.59900E-13 1.29491E-01 -4.76546E-03
- 4700 4.69900E-13 1.22554E-01 -4.59406E-03
- 4800 4.79900E-13 1.55795E-01 -4.75384E-03
- 4900 4.89900E-13 1.62521E-01 -5.57376E-03
- 5000 4.99900E-13 1.71430E-01 -5.50168E-03
- 5100 5.09900E-13 1.66283E-01 -5.11558E-03
- 5200 5.19900E-13 1.67889E-01 -4.55633E-03
- 5300 5.29900E-13 1.57130E-01 -4.63081E-03
- 5400 5.39900E-13 1.74273E-01 -4.87986E-03
- 5500 5.49900E-13 1.84048E-01 -5.26972E-03
- 5600 5.59900E-13 2.03823E-01 -5.54921E-03
- 5700 5.69900E-13 1.69839E-01 -5.43379E-03
- 5800 5.79900E-13 1.94245E-01 -5.75470E-03
- 5900 5.89900E-13 1.52804E-01 -5.57704E-03
- 6000 5.99900E-13 1.67819E-01 -5.47170E-03
- 6100 6.09900E-13 1.86597E-01 -5.51187E-03
- 6200 6.19900E-13 1.31422E-01 -4.84953E-03
- 6300 6.29900E-13 1.19154E-01 -5.05993E-03
- 6400 6.39900E-13 1.46293E-01 -5.08105E-03
- 6500 6.49900E-13 1.85937E-01 -5.28822E-03
- 6600 6.59900E-13 2.16734E-01 -5.42032E-03
- 6700 6.69900E-13 1.92009E-01 -5.43940E-03
- 6800 6.79900E-13 2.11101E-01 -5.11600E-03
- 6900 6.89900E-13 2.20732E-01 -4.99558E-03
- 7000 6.99900E-13 2.19895E-01 -5.27857E-03
- 7100 7.09900E-13 2.09454E-01 -4.89234E-03
- 7200 7.19900E-13 2.24792E-01 -5.07110E-03
- 7300 7.29900E-13 2.09040E-01 -4.59859E-03
- 7400 7.39900E-13 1.75153E-01 -4.79357E-03
- 7500 7.49900E-13 1.88404E-01 -5.21415E-03
- 7600 7.59900E-13 1.81035E-01 -4.48969E-03
- 7700 7.69900E-13 1.36512E-01 -4.57796E-03
- 7800 7.79900E-13 1.36200E-01 -5.07703E-03
- 7900 7.89900E-13 1.39434E-01 -5.09539E-03
- 8000 7.99900E-13 1.32328E-01 -5.07042E-03
- 8100 8.09900E-13 1.14617E-01 -4.92994E-03
- 8200 8.19900E-13 1.04708E-01 -4.59352E-03
- 8300 8.29900E-13 1.02443E-01 -4.86007E-03
- 8400 8.39900E-13 1.33748E-01 -4.96928E-03
- 8500 8.49900E-13 1.15383E-01 -5.19868E-03
- 8600 8.59900E-13 9.30186E-02 -4.98189E-03
- 8700 8.69900E-13 1.30060E-01 -4.52079E-03
- 8800 8.79900E-13 1.39969E-01 -4.60140E-03
- 8900 8.89900E-13 1.16521E-01 -4.45823E-03
- 9000 8.99900E-13 1.29119E-01 -4.71824E-03
- 9100 9.09900E-13 1.42459E-01 -4.44707E-03
- 9200 9.19900E-13 1.44016E-01 -4.41587E-03
- 9300 9.29900E-13 1.29295E-01 -4.52070E-03
- 9400 9.39900E-13 1.59009E-01 -4.34082E-03
- 9500 9.49900E-13 2.01466E-01 -4.99781E-03
- 9600 9.59900E-13 2.21618E-01 -5.32494E-03
- 9700 9.69900E-13 2.34232E-01 -5.34598E-03
- 9800 9.79900E-13 2.03712E-01 -5.18037E-03
- 9900 9.89900E-13 2.12240E-01 -5.10850E-03
- 10000 9.99900E-13 2.10985E-01 -5.18964E-03
- 100 9.90000E-15 1.90158E-01 -5.53947E-03
- 200 1.99000E-14 1.90649E-01 -5.02496E-03
- 300 2.99000E-14 1.87553E-01 -4.96868E-03
- 400 3.99000E-14 1.79115E-01 -4.91518E-03
- 500 4.99000E-14 1.76997E-01 -5.12808E-03
- 600 5.99000E-14 1.89269E-01 -5.18675E-03
- 700 6.99000E-14 2.11118E-01 -5.35070E-03
- 800 7.99000E-14 2.07395E-01 -5.74812E-03
- 900 8.99000E-14 1.98055E-01 -5.18670E-03
- 1000 9.99000E-14 1.97707E-01 -5.26988E-03
- 1100 1.09900E-13 1.85833E-01 -5.32201E-03
- 1200 1.19900E-13 2.08957E-01 -5.56926E-03
- 1300 1.29900E-13 2.04933E-01 -5.26410E-03
- 1400 1.39900E-13 1.95746E-01 -5.11609E-03
- 1500 1.49900E-13 2.30179E-01 -4.75926E-03
- 1600 1.59900E-13 2.13077E-01 -5.06706E-03
- 1700 1.69900E-13 2.36427E-01 -5.51353E-03
- 1800 1.79900E-13 2.26388E-01 -5.15758E-03
- 1900 1.89900E-13 2.42219E-01 -5.49901E-03
- 2000 1.99900E-13 2.40632E-01 -5.15812E-03
- 2100 2.09900E-13 2.26590E-01 -5.58636E-03
- 2200 2.19900E-13 2.07934E-01 -5.26581E-03
- 2300 2.29900E-13 1.93060E-01 -5.24943E-03
- 2400 2.39900E-13 2.01655E-01 -5.35809E-03
- 2500 2.49900E-13 1.99551E-01 -5.11416E-03
- 2600 2.59900E-13 1.80002E-01 -4.89350E-03
- 2700 2.69900E-13 1.87926E-01 -4.90950E-03
- 2800 2.79900E-13 1.92361E-01 -4.81765E-03
- 2900 2.89900E-13 1.57403E-01 -4.77215E-03
- 3000 2.99900E-13 1.56497E-01 -5.02164E-03
- 3100 3.09900E-13 1.45446E-01 -4.96013E-03
- 3200 3.19900E-13 1.70034E-01 -5.31590E-03
- 3300 3.29900E-13 1.42699E-01 -5.21820E-03
- 3400 3.39900E-13 1.33732E-01 -5.18931E-03
- 3500 3.49900E-13 1.46277E-01 -5.04291E-03
- 3600 3.59900E-13 1.46622E-01 -4.91854E-03
- 3700 3.69900E-13 1.63649E-01 -5.04688E-03
- 3800 3.79900E-13 1.69570E-01 -5.25626E-03
- 3900 3.89900E-13 1.71412E-01 -5.52107E-03
- 4000 3.99900E-13 1.74809E-01 -5.51615E-03
- 4100 4.09900E-13 1.67979E-01 -5.07527E-03
- 4200 4.19900E-13 1.74731E-01 -5.18709E-03
- 4300 4.29900E-13 1.66689E-01 -5.45907E-03
- 4400 4.39900E-13 1.64204E-01 -5.09635E-03
- 4500 4.49900E-13 1.38814E-01 -4.86938E-03
- 4600 4.59900E-13 1.28819E-01 -4.77791E-03
- 4700 4.69900E-13 1.20559E-01 -4.59539E-03
- 4800 4.79900E-13 1.54123E-01 -4.75230E-03
- 4900 4.89900E-13 1.61174E-01 -5.57444E-03
- 5000 4.99900E-13 1.70830E-01 -5.50045E-03
- 5100 5.09900E-13 1.66999E-01 -5.12692E-03
- 5200 5.19900E-13 1.67203E-01 -4.56715E-03
- 5300 5.29900E-13 1.56298E-01 -4.62382E-03
- 5400 5.39900E-13 1.75317E-01 -4.90349E-03
- 5500 5.49900E-13 1.85174E-01 -5.28869E-03
- 5600 5.59900E-13 2.04851E-01 -5.59771E-03
- 5700 5.69900E-13 1.73553E-01 -5.47583E-03
- 5800 5.79900E-13 1.97552E-01 -5.79114E-03
- 5900 5.89900E-13 1.56552E-01 -5.57195E-03
- 6000 5.99900E-13 1.69268E-01 -5.48352E-03
- 6100 6.09900E-13 1.93776E-01 -5.53714E-03
- 6200 6.19900E-13 1.39684E-01 -4.89901E-03
- 6300 6.29900E-13 1.25797E-01 -5.15407E-03
- 6400 6.39900E-13 1.54726E-01 -5.20020E-03
- 6500 6.49900E-13 1.95339E-01 -5.38273E-03
- 6600 6.59900E-13 2.21351E-01 -5.50892E-03
- 6700 6.69900E-13 1.95928E-01 -5.47384E-03
- 6800 6.79900E-13 2.19482E-01 -5.23859E-03
- 6900 6.89900E-13 2.35192E-01 -5.18795E-03
- 7000 6.99900E-13 2.47373E-01 -5.52765E-03
- 7100 7.09900E-13 2.41201E-01 -5.09931E-03
- 7200 7.19900E-13 2.46345E-01 -4.97114E-03
- 7300 7.29900E-13 2.41452E-01 -4.94004E-03
- 7400 7.39900E-13 2.12075E-01 -4.94677E-03
- 7500 7.49900E-13 2.16866E-01 -5.29685E-03
- 7600 7.59900E-13 2.13471E-01 -4.62484E-03
- 7700 7.69900E-13 1.56690E-01 -4.44288E-03
- 7800 7.79900E-13 1.54974E-01 -4.98026E-03
- 7900 7.89900E-13 1.60617E-01 -5.31289E-03
- 8000 7.99900E-13 1.54336E-01 -5.14307E-03
- 8100 8.09900E-13 1.34677E-01 -4.94038E-03
- 8200 8.19900E-13 1.33138E-01 -4.97487E-03
- 8300 8.29900E-13 1.48366E-01 -5.23541E-03
- 8400 8.39900E-13 1.56671E-01 -5.07333E-03
- 8500 8.49900E-13 1.42023E-01 -5.61752E-03
- 8600 8.59900E-13 1.05355E-01 -5.18824E-03
- 8700 8.69900E-13 1.54073E-01 -5.07067E-03
- 8800 8.79900E-13 1.44078E-01 -5.05176E-03
- 8900 8.89900E-13 9.24874E-02 -4.50733E-03
- 9000 8.99900E-13 1.16100E-01 -4.67133E-03
- 9100 9.09900E-13 1.44083E-01 -4.87520E-03
- 9200 9.19900E-13 1.57522E-01 -4.87038E-03
- 9300 9.29900E-13 1.23020E-01 -4.72038E-03
- 9400 9.39900E-13 1.36877E-01 -4.71034E-03
- 9500 9.49900E-13 1.57828E-01 -5.21078E-03
- 9600 9.59900E-13 1.64371E-01 -5.18547E-03
- 9700 9.69900E-13 1.74294E-01 -4.92908E-03
- 9800 9.79900E-13 1.58679E-01 -4.87300E-03
- 9900 9.89900E-13 1.82045E-01 -4.78538E-03
- 10000 9.99900E-13 1.95473E-01 -4.92146E-03
--------------------------------------------------------------------------------
Summary of spin dynamics:
At the end of the run, the average spin at each sublattice is
Sublattice <M_i>(x) <M_i>(y) <M_i>(z) ||<M_i>||
- 0001 0.82262 -0.44401 -0.21473 0.95915
- 0002 -0.98368 0.64209 0.17325 1.18740
- 0003 -0.41410 0.30444 0.28484 0.58762
- 0004 0.62051 -0.37241 -0.27245 0.77327
- 0001 0.82533 -0.10361 -0.19269 0.85383
- 0002 -1.09756 0.27093 0.14144 1.13932
- 0003 -0.46304 0.06788 0.28383 0.54734
- 0004 0.64645 -0.04202 -0.26990 0.70179
# Temperature Cv chi BinderU4 Mst
900.00000 5.97827E+02 2.90176E+01 0.61835E+00 1.74411E-01
900.00000 5.09029E+02 2.80817E+01 0.61829E+00 1.76880E-01
================================================================================
===============================================================================
Summary of various T run:
@ -2316,16 +2311,21 @@ Measurement run:
600.00000 1.49391E+03 1.20082E+01 0.66568E+00 6.72969E-01
700.00000 1.40236E+03 3.67064E+01 0.66196E+00 5.67648E-01
800.00000 9.18595E+02 2.50403E+01 0.65928E+00 4.06968E-01
900.00000 5.97827E+02 2.90176E+01 0.61835E+00 1.74411E-01
900.00000 5.09029E+02 2.80817E+01 0.61829E+00 1.76880E-01
===============================================================================
================================================================================
-
- Proc. 0 individual time (sec): cpu= 249.3 wall= 259.0
- Proc. 0 individual time (sec): cpu= 199.2 wall= 202.9
================================================================================
+Total cpu time 249.319 and wall time 259.031 sec
+Total cpu time 199.155 and wall time 202.904 sec
multibinit : the run completed succesfully.
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 0 allocations and 0 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 116671 allocations and 116671 deallocations in Fortran
- Remaining memory at the end of the calculation is 0

22
tests/tutomultibinit/Refs/tmulti5_3.abo
View File

@ -1,6 +1,6 @@
.Version 9.1.2 of MULTIBINIT
.(sequential version, prepared for a x86_64_linux_gnu9.2 computer)
.Version 9.7.5 of MULTIBINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2022 ABINIT group .
MULTIBINIT comes with ABSOLUTELY NO WARRANTY.
@ -14,16 +14,13 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sat 4 Apr 2020.
- ( at 13h48 )
.Starting date : Fri 17 Jun 2022.
- ( at 08h58 )
- nproc = 1
================================================================================
Read the information in the reference structure in
-/home/buildbot/bb/ABINIT/abiref_gnu_9.2_serial/xuhe_Multibinit-slc/tests/tutomultibinit/Input/tmulti5_3.xml
to initialize the multibinit input
================================================================================
@ -59,8 +56,6 @@
dipdip_range 4 1 1
ifcana 0
ifcout 2000000
natifc 2
atifc 1 2
Description of grid 1 :
brav 1
ngqpt 1 1 1
@ -301,10 +296,15 @@ Measurement run:
================================================================================
-
- Proc. 0 individual time (sec): cpu= 0.9 wall= 0.9
- Proc. 0 individual time (sec): cpu= 0.8 wall= 0.9
================================================================================
+Total cpu time 0.907 and wall time 0.913 sec
+Total cpu time 0.813 and wall time 0.856 sec
multibinit : the run completed succesfully.
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 0 allocations and 0 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 257 allocations and 257 deallocations in Fortran
- Remaining memory at the end of the calculation is 0

339
tests/tutomultibinit/Refs/tmulti6_1.abo Normal file
View File

@ -0,0 +1,339 @@
.Version 9.7.5 of MULTIBINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2022 ABINIT group .
MULTIBINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 17 Jun 2022.
- ( at 00h03 )
- nproc = 1
================================================================================
================================================================================
-outvars_multibinit: echo values of input variables ----------------------
Flags :
ifcflag 1
strcpli -1
LWF Dynamics :
lwf_dynamics 3
lwf_init_state 1
lwf_temperature 0.00000
lwf_dt 1.00000E-16 second
lwf_ntime 3000
lwf_nctime 100
lwf_var_temperature 1
lwf_temperature_start 600.10000
lwf_temperature_end 0.10000
lwf_temperature_nstep 7
lwf_mc_avg_amp 0.05000
Miscellaneous information :
asr 2
Interatomic Force Constants Inputs :
dipdip 1
dipdip_range 1 1 1
ifcana 0
ifcout 2000000
Description of grid 1 :
brav 1
ngqpt 1 1 1
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
================================================================================
Starting temperature dependent calculations. T from 6.00100E+02 K to 1.00000E-01
===============================================================================
Temperature: 6.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 601.99469 1.90641E-03 3.70420E-04 2.27683E-03
200 419.24864 1.32768E-03 2.73706E-03 4.06475E-03
300 421.02202 1.33330E-03 5.28296E-03 6.61626E-03
400 633.81763 2.00718E-03 4.95590E-03 6.96309E-03
500 750.79296 2.37762E-03 2.87565E-03 5.25328E-03
600 709.36608 2.24643E-03 1.44489E-03 3.69132E-03
700 627.58859 1.98746E-03 1.13069E-03 3.11814E-03
800 585.73235 1.85491E-03 1.36434E-03 3.21925E-03
900 593.49347 1.87948E-03 1.46000E-03 3.33949E-03
1000 562.51345 1.78138E-03 1.91683E-03 3.69821E-03
1100 574.49419 1.81932E-03 2.24252E-03 4.06183E-03
1200 603.62036 1.91155E-03 2.25316E-03 4.16471E-03
1300 600.64722 1.90214E-03 2.21402E-03 4.11616E-03
1400 631.21277 1.99893E-03 1.81442E-03 3.81336E-03
1500 606.95536 1.92212E-03 1.67183E-03 3.59395E-03
1600 590.79650 1.87094E-03 1.69095E-03 3.56189E-03
1700 595.65496 1.88633E-03 1.69184E-03 3.57817E-03
1800 596.50541 1.88902E-03 1.78453E-03 3.67355E-03
1900 586.09197 1.85605E-03 1.93900E-03 3.79504E-03
2000 590.99979 1.87159E-03 1.91449E-03 3.78607E-03
2100 595.67782 1.88640E-03 2.01339E-03 3.89979E-03
2200 608.11203 1.92578E-03 1.95804E-03 3.88382E-03
2300 606.94105 1.92207E-03 1.88420E-03 3.80627E-03
2400 606.54712 1.92082E-03 1.83429E-03 3.75512E-03
2500 600.72842 1.90240E-03 1.84312E-03 3.74551E-03
2600 609.65059 1.93065E-03 1.79694E-03 3.72760E-03
2700 604.81469 1.91534E-03 1.87567E-03 3.79101E-03
2800 598.13207 1.89417E-03 1.97786E-03 3.87204E-03
2900 604.79283 1.91527E-03 1.93263E-03 3.84789E-03
3000 612.40278 1.93937E-03 1.85075E-03 3.79012E-03
==========================================================================================
===============================================================================
Temperature: 5.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 514.49878 1.62932E-03 1.80040E-03 3.42973E-03
200 511.37771 1.61944E-03 1.58422E-03 3.20366E-03
300 518.57841 1.64224E-03 1.38376E-03 3.02600E-03
400 508.16247 1.60926E-03 1.23084E-03 2.84010E-03
500 480.21266 1.52074E-03 1.30833E-03 2.82907E-03
600 488.82271 1.54801E-03 1.41143E-03 2.95944E-03
700 496.50992 1.57236E-03 1.52964E-03 3.10199E-03
800 495.62184 1.56954E-03 1.66416E-03 3.23371E-03
900 507.39938 1.60684E-03 1.54751E-03 3.15435E-03
1000 504.11389 1.59644E-03 1.40263E-03 2.99907E-03
1100 501.20669 1.58723E-03 1.36718E-03 2.95441E-03
1200 499.27934 1.58113E-03 1.40751E-03 2.98863E-03
1300 487.09557 1.54254E-03 1.52425E-03 3.06679E-03
1400 491.15944 1.55541E-03 1.53562E-03 3.09103E-03
1500 502.02554 1.58982E-03 1.48776E-03 3.07758E-03
1600 503.05101 1.59307E-03 1.42041E-03 3.01348E-03
1700 500.31656 1.58441E-03 1.39510E-03 2.97951E-03
1800 493.30320 1.56220E-03 1.50858E-03 3.07078E-03
1900 492.59303 1.55995E-03 1.52790E-03 3.08785E-03
2000 501.62723 1.58856E-03 1.46935E-03 3.05791E-03
2100 506.22264 1.60311E-03 1.45366E-03 3.05677E-03
2200 491.76590 1.55733E-03 1.52706E-03 3.08439E-03
2300 495.31637 1.56858E-03 1.52871E-03 3.09728E-03
2400 500.32211 1.58443E-03 1.49430E-03 3.07872E-03
2500 499.11306 1.58060E-03 1.51084E-03 3.09144E-03
2600 502.12970 1.59015E-03 1.45108E-03 3.04123E-03
2700 500.89673 1.58625E-03 1.35225E-03 2.93850E-03
2800 490.17705 1.55230E-03 1.46032E-03 3.01262E-03
2900 494.68249 1.56657E-03 1.53432E-03 3.10088E-03
3000 508.54318 1.61046E-03 1.43367E-03 3.04414E-03
==========================================================================================
===============================================================================
Temperature: 4.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 430.71848 1.36401E-03 1.28754E-03 2.65155E-03
200 418.74897 1.32610E-03 1.13385E-03 2.45995E-03
300 410.84641 1.30107E-03 9.55890E-04 2.25697E-03
400 388.32517 1.22975E-03 1.01266E-03 2.24241E-03
500 399.90225 1.26642E-03 1.01967E-03 2.28609E-03
600 407.00303 1.28890E-03 9.59133E-04 2.24804E-03
700 389.33606 1.23296E-03 1.12600E-03 2.35896E-03
800 392.55705 1.24316E-03 1.20034E-03 2.44350E-03
900 408.73957 1.29440E-03 1.02722E-03 2.32162E-03
1000 407.37576 1.29008E-03 9.53793E-04 2.24388E-03
1100 404.43251 1.28076E-03 9.51265E-04 2.23203E-03
1200 401.60566 1.27181E-03 9.36897E-04 2.20871E-03
1300 394.77898 1.25019E-03 1.03893E-03 2.28912E-03
1400 399.93546 1.26652E-03 1.06664E-03 2.33316E-03
1500 399.02881 1.26365E-03 1.06672E-03 2.33037E-03
1600 396.21160 1.25473E-03 1.06991E-03 2.32463E-03
1700 403.67894 1.27838E-03 1.02825E-03 2.30662E-03
1800 405.42771 1.28391E-03 1.01899E-03 2.30290E-03
1900 402.23650 1.27381E-03 1.04437E-03 2.31818E-03
2000 398.18637 1.26098E-03 1.07301E-03 2.33399E-03
2100 400.06794 1.26694E-03 1.03773E-03 2.30467E-03
2200 395.80299 1.25343E-03 1.03060E-03 2.28403E-03
2300 398.76955 1.26283E-03 1.03311E-03 2.29594E-03
2400 400.91622 1.26963E-03 1.03774E-03 2.30737E-03
2500 402.20825 1.27372E-03 1.07881E-03 2.35252E-03
2600 403.98689 1.27935E-03 1.06644E-03 2.34580E-03
2700 399.63372 1.26557E-03 1.02917E-03 2.29473E-03
2800 399.34654 1.26466E-03 9.52548E-04 2.21720E-03
2900 395.77630 1.25335E-03 9.70870E-04 2.22422E-03
3000 401.66275 1.27199E-03 1.03163E-03 2.30362E-03
==========================================================================================
===============================================================================
Temperature: 3.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 326.25957 1.03320E-03 9.37914E-04 1.97112E-03
200 311.84118 9.87543E-04 8.08996E-04 1.79654E-03
300 309.82587 9.81161E-04 5.98796E-04 1.57996E-03
400 305.35311 9.66997E-04 4.71714E-04 1.43871E-03
500 299.24027 9.47639E-04 4.78159E-04 1.42580E-03
600 291.54395 9.23266E-04 5.91036E-04 1.51430E-03
700 293.96554 9.30935E-04 7.09132E-04 1.64007E-03
800 305.28068 9.66768E-04 6.89206E-04 1.65597E-03
900 306.46312 9.70512E-04 6.19530E-04 1.59004E-03
1000 299.07583 9.47118E-04 6.07749E-04 1.55487E-03
1100 302.46814 9.57861E-04 5.52588E-04 1.51045E-03
1200 300.20038 9.50679E-04 5.27825E-04 1.47850E-03
1300 296.40015 9.38645E-04 5.66972E-04 1.50562E-03
1400 297.58280 9.42390E-04 6.16079E-04 1.55847E-03
1500 303.74604 9.61908E-04 6.11519E-04 1.57343E-03
1600 303.88098 9.62335E-04 5.97675E-04 1.56001E-03
1700 297.47296 9.42042E-04 6.30441E-04 1.57248E-03
1800 294.74611 9.33406E-04 6.49660E-04 1.58307E-03
1900 298.74735 9.46078E-04 6.18217E-04 1.56429E-03
2000 308.27290 9.76243E-04 5.05783E-04 1.48203E-03
2100 299.57924 9.48712E-04 5.20040E-04 1.46875E-03
2200 299.69434 9.49077E-04 5.96692E-04 1.54577E-03
2300 308.40131 9.76650E-04 5.39036E-04 1.51569E-03
2400 294.94451 9.34035E-04 6.19278E-04 1.55331E-03
2500 297.52347 9.42202E-04 6.17776E-04 1.55998E-03
2600 301.51091 9.54829E-04 5.36878E-04 1.49171E-03
2700 298.86698 9.46457E-04 5.24850E-04 1.47131E-03
2800 299.18152 9.47453E-04 5.16994E-04 1.46445E-03
2900 301.08754 9.53489E-04 5.36355E-04 1.48984E-03
3000 299.34604 9.47974E-04 5.86220E-04 1.53419E-03
==========================================================================================
===============================================================================
Temperature: 2.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 219.09825 6.93844E-04 5.37507E-04 1.23135E-03
200 219.23834 6.94287E-04 3.21720E-04 1.01601E-03
300 216.00482 6.84047E-04 1.28679E-04 8.12726E-04
400 207.18269 6.56109E-04 5.32992E-05 7.09409E-04
500 200.54950 6.35103E-04 5.84141E-05 6.93517E-04
600 195.53488 6.19223E-04 1.02273E-04 7.21496E-04
700 190.10352 6.02023E-04 2.24322E-04 8.26344E-04
800 195.60849 6.19456E-04 2.62054E-04 8.81510E-04
900 202.64634 6.41744E-04 1.81247E-04 8.22991E-04
1000 202.71281 6.41954E-04 1.15044E-04 7.56998E-04
1100 204.21767 6.46720E-04 5.01636E-05 6.96883E-04
1200 205.43055 6.50561E-04 -3.71913E-05 6.13369E-04
1300 195.70421 6.19759E-04 3.06002E-05 6.50359E-04
1400 201.15464 6.37020E-04 6.52103E-05 7.02230E-04
1500 204.35990 6.47170E-04 3.83400E-05 6.85510E-04
1600 200.13785 6.33800E-04 9.41827E-05 7.27982E-04
1700 204.85399 6.48735E-04 7.15494E-05 7.20284E-04
1800 202.34575 6.40792E-04 4.16954E-05 6.82487E-04
1900 195.23059 6.18259E-04 8.12438E-05 6.99503E-04
2000 193.06841 6.11412E-04 1.43791E-04 7.55203E-04
2100 196.26594 6.21538E-04 1.60064E-04 7.81602E-04
2200 200.11346 6.33722E-04 1.14945E-04 7.48667E-04
2300 201.27627 6.37405E-04 8.07499E-05 7.18155E-04
2400 199.21986 6.30893E-04 1.01275E-04 7.32168E-04
2500 203.53748 6.44566E-04 6.56902E-05 7.10256E-04
2600 201.42119 6.37864E-04 6.96479E-05 7.07512E-04
2700 197.36842 6.25029E-04 1.33796E-04 7.58825E-04
2800 198.25911 6.27850E-04 1.66368E-04 7.94218E-04
2900 197.36662 6.25024E-04 2.24917E-04 8.49941E-04
3000 202.46752 6.41177E-04 1.90631E-04 8.31809E-04
==========================================================================================
===============================================================================
Temperature: 1.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 123.06374 3.89720E-04 4.39299E-05 4.33650E-04
200 116.11257 3.67707E-04 -1.58593E-04 2.09114E-04
300 111.80690 3.54072E-04 -3.21891E-04 3.21809E-05
400 106.36753 3.36846E-04 -4.13210E-04 -7.63632E-05
500 102.08471 3.23283E-04 -4.46714E-04 -1.23431E-04
600 99.91819 3.16422E-04 -4.52305E-04 -1.35883E-04
700 101.73909 3.22189E-04 -4.82478E-04 -1.60289E-04
800 102.71627 3.25283E-04 -5.24361E-04 -1.99077E-04
900 105.93845 3.35488E-04 -6.05398E-04 -2.69911E-04
1000 106.31171 3.36670E-04 -6.93329E-04 -3.56659E-04
1100 103.54565 3.27910E-04 -7.39786E-04 -4.11876E-04
1200 102.49929 3.24596E-04 -7.65073E-04 -4.40477E-04
1300 102.76606 3.25441E-04 -7.95678E-04 -4.70237E-04
1400 100.37148 3.17858E-04 -7.94986E-04 -4.77128E-04
1500 99.03403 3.13622E-04 -7.70509E-04 -4.56887E-04
1600 99.05175 3.13679E-04 -7.51170E-04 -4.37491E-04
1700 99.57037 3.15321E-04 -7.38816E-04 -4.23495E-04
1800 99.86653 3.16259E-04 -7.39073E-04 -4.22814E-04
1900 98.93830 3.13319E-04 -7.29122E-04 -4.15803E-04
2000 97.68729 3.09358E-04 -7.11480E-04 -4.02122E-04
2100 96.25447 3.04820E-04 -6.73931E-04 -3.69111E-04
2200 98.12130 3.10732E-04 -6.64052E-04 -3.53320E-04
2300 99.57797 3.15345E-04 -6.77879E-04 -3.62534E-04
2400 99.56794 3.15313E-04 -6.88629E-04 -3.73316E-04
2500 99.03300 3.13619E-04 -6.87992E-04 -3.74372E-04
2600 99.01887 3.13574E-04 -6.83933E-04 -3.70359E-04
2700 98.38989 3.11583E-04 -6.65263E-04 -3.53680E-04
2800 100.05978 3.16871E-04 -6.65813E-04 -3.48943E-04
2900 99.46368 3.14983E-04 -6.55770E-04 -3.40787E-04
3000 101.82288 3.22454E-04 -6.72471E-04 -3.50016E-04
==========================================================================================
===============================================================================
Temperature: 1.00000E-01 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 22.36225 7.08171E-05 -7.70366E-04 -6.99549E-04
200 16.65346 5.27384E-05 -9.67291E-04 -9.14553E-04
300 12.34940 3.91083E-05 -1.12537E-03 -1.08626E-03
400 7.96758 2.52318E-05 -1.22424E-03 -1.19901E-03
500 5.30874 1.68118E-05 -1.28905E-03 -1.27224E-03
600 3.86939 1.22536E-05 -1.33635E-03 -1.32409E-03
700 2.98134 9.44137E-06 -1.37279E-03 -1.36335E-03
800 2.34590 7.42902E-06 -1.40128E-03 -1.39385E-03
900 1.86482 5.90553E-06 -1.42369E-03 -1.41778E-03
1000 1.49601 4.73760E-06 -1.44142E-03 -1.43668E-03
1100 1.21103 3.83509E-06 -1.45553E-03 -1.45169E-03
1200 0.98915 3.13244E-06 -1.46682E-03 -1.46369E-03
1300 0.81425 2.57858E-06 -1.47590E-03 -1.47332E-03
1400 0.67342 2.13258E-06 -1.48319E-03 -1.48106E-03
1500 0.55722 1.76461E-06 -1.48900E-03 -1.48724E-03
1600 0.45979 1.45607E-06 -1.49358E-03 -1.49212E-03
1700 0.37972 1.20249E-06 -1.49713E-03 -1.49593E-03
1800 0.32005 1.01354E-06 -1.49991E-03 -1.49890E-03
1900 0.28591 9.05423E-07 -1.50225E-03 -1.50134E-03
2000 0.28147 8.91364E-07 -1.50453E-03 -1.50363E-03
2100 0.30461 9.64651E-07 -1.50710E-03 -1.50614E-03
2200 0.34282 1.08565E-06 -1.51019E-03 -1.50910E-03
2300 0.37902 1.20029E-06 -1.51375E-03 -1.51255E-03
2400 0.39893 1.26333E-06 -1.51758E-03 -1.51632E-03
2500 0.39293 1.24434E-06 -1.52134E-03 -1.52010E-03
2600 0.36027 1.14090E-06 -1.52468E-03 -1.52354E-03
2700 0.31416 9.94872E-07 -1.52742E-03 -1.52642E-03
2800 0.27593 8.73826E-07 -1.52964E-03 -1.52877E-03
2900 0.25858 8.18875E-07 -1.53164E-03 -1.53082E-03
3000 0.25480 8.06919E-07 -1.53360E-03 -1.53280E-03
==========================================================================================
================================================================================
-
- Proc. 0 individual time (sec): cpu= 11.6 wall= 12.4
================================================================================
+Total cpu time 11.582 and wall time 12.442 sec
multibinit : the run completed succesfully.
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 0 allocations and 0 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 3651 allocations and 3651 deallocations in Fortran
- Remaining memory at the end of the calculation is 0

2
tests/tutomultibinit/__init__.py
View File

@ -16,4 +16,6 @@ inp_files = [
"tmulti5_1.abi", # basic Multibinit spin dynamics run
"tmulti5_2.abi", # LaFeO3 MvT
"tmulti5_3.abi", # 1D AFM chain with DMI (spin canting example)
"tmulti6_1.abi", # Lattice Wannier Berendsen NVT
]

340
tests/v9/Refs/t88.abo
View File

@ -1,340 +0,0 @@
.Version 9.5.2 of MULTIBINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 computer)
.Copyright (C) 1998-2021 ABINIT group .
MULTIBINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sat 29 May 2021.
- ( at 16h03 )
- nproc = 1
================================================================================
Read the information in the reference structure in
-
to initialize the multibinit input
================================================================================
-outvars_multibinit: echo values of input variables ----------------------
Flags :
ifcflag 1
strcpli -1
LWF Dynamics :
lwf_dynamics 3
lwf_init_state 1
lwf_temperature 0.00000
lwf_mc_avg_amp 0.05000
lwf_dt 1.00000E-16 second
lwf_ntime 3000
lwf_nctime 100
lwf_self_bound_order 0
lwf_self_bound_coeff 0.00000
lwf_var_temperature 1
lwf_temperature_start 600.10000
lwf_temperature_end 0.10000
lwf_temperature_nstep 7
Miscellaneous information :
asr 2
Interatomic Force Constants Inputs :
dipdip 1
dipdip_range 1 1 1
ifcana 0
ifcout 2000000
Description of grid 1 :
brav 1
ngqpt 1 1 1
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
================================================================================
Starting temperature dependent calculations. T from 6.00100E+02 K to 1.00000E-01
===============================================================================
Temperature: 6.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 794.62966 2.51645E-03 3.71370E-04 2.88782E-03
200 394.94379 1.25071E-03 1.40690E-03 2.65762E-03
300 835.29939 2.64524E-03 -2.47788E-04 2.39745E-03
400 570.97401 1.80817E-03 5.98420E-04 2.40659E-03
500 664.94079 2.10574E-03 9.50026E-05 2.20075E-03
600 804.50981 2.54773E-03 -3.28015E-04 2.21972E-03
700 346.62213 1.09769E-03 1.19698E-03 2.29466E-03
800 627.26548 1.98643E-03 1.74554E-04 2.16099E-03
900 579.51130 1.83521E-03 4.68147E-04 2.30335E-03
1000 450.53662 1.42677E-03 7.39401E-04 2.16617E-03
1100 673.79737 2.13379E-03 1.24282E-05 2.14622E-03
1200 525.36383 1.66373E-03 5.14212E-04 2.17794E-03
1300 431.37802 1.36609E-03 9.99828E-04 2.36592E-03
1400 613.46403 1.94273E-03 4.13371E-04 2.35610E-03
1500 768.15193 2.43260E-03 -6.63890E-05 2.36621E-03
1600 398.88527 1.26320E-03 1.00693E-03 2.27013E-03
1700 773.41105 2.44925E-03 -2.90497E-04 2.15875E-03
1800 560.08724 1.77369E-03 4.76520E-04 2.25021E-03
1900 531.41456 1.68289E-03 5.38741E-04 2.22163E-03
2000 755.49408 2.39251E-03 -2.73118E-04 2.11939E-03
2100 549.28716 1.73949E-03 5.29209E-04 2.26870E-03
2200 575.68905 1.82310E-03 5.56676E-04 2.37978E-03
2300 777.34182 2.46170E-03 -1.07707E-04 2.35399E-03
2400 743.33637 2.35401E-03 -8.30977E-05 2.27091E-03
2500 516.18963 1.63468E-03 7.23660E-04 2.35834E-03
2600 379.12162 1.20061E-03 1.06208E-03 2.26269E-03
2700 605.64313 1.91796E-03 4.17314E-04 2.33527E-03
2800 404.23853 1.28015E-03 1.03082E-03 2.31097E-03
2900 858.41207 2.71843E-03 -4.57357E-04 2.26108E-03
3000 567.85303 1.79829E-03 5.24584E-04 2.32287E-03
==========================================================================================
===============================================================================
Temperature: 5.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 639.68749 2.02577E-03 4.77231E-05 2.07350E-03
200 517.64785 1.63930E-03 3.84589E-04 2.02388E-03
300 469.61042 1.48717E-03 5.75970E-04 2.06314E-03
400 344.91492 1.09228E-03 8.53037E-04 1.94532E-03
500 573.24785 1.81537E-03 1.36658E-05 1.82904E-03
600 529.69641 1.67745E-03 4.08542E-05 1.71830E-03
700 462.49309 1.46463E-03 2.41659E-04 1.70629E-03
800 469.76301 1.48765E-03 1.75496E-04 1.66315E-03
900 702.02634 2.22319E-03 -4.52802E-04 1.77039E-03
1000 489.10931 1.54892E-03 1.98127E-04 1.74705E-03
1100 514.17711 1.62830E-03 1.76206E-04 1.80451E-03
1200 392.10748 1.24173E-03 4.71098E-04 1.71283E-03
1300 544.40422 1.72403E-03 -2.37379E-05 1.70029E-03
1400 338.87219 1.07315E-03 6.33780E-04 1.70693E-03
1500 261.00165 8.26544E-04 9.24314E-04 1.75086E-03
1600 385.52083 1.22087E-03 5.30218E-04 1.75109E-03
1700 543.64955 1.72164E-03 1.31457E-05 1.73478E-03
1800 551.50070 1.74650E-03 -7.90256E-05 1.66748E-03
1900 484.91158 1.53563E-03 1.77466E-04 1.71309E-03
2000 627.68494 1.98776E-03 -3.21018E-04 1.66674E-03
2100 468.34280 1.48316E-03 2.53771E-04 1.73693E-03
2200 501.07249 1.58680E-03 1.13191E-04 1.69999E-03
2300 304.06744 9.62925E-04 7.94849E-04 1.75777E-03
2400 391.83211 1.24086E-03 5.05810E-04 1.74667E-03
2500 562.06942 1.77997E-03 9.38026E-05 1.87377E-03
2600 674.18066 2.13501E-03 -4.31578E-04 1.70343E-03
2700 397.73975 1.25957E-03 4.08665E-04 1.66823E-03
2800 607.29146 1.92318E-03 -1.35634E-04 1.78755E-03
2900 534.27691 1.69196E-03 1.40795E-04 1.83275E-03
3000 551.61485 1.74686E-03 -1.80118E-04 1.56674E-03
==========================================================================================
===============================================================================
Temperature: 4.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 567.90861 1.79846E-03 -3.22057E-04 1.47641E-03
200 326.36882 1.03355E-03 3.20593E-04 1.35414E-03
300 411.37952 1.30276E-03 5.19187E-05 1.35468E-03
400 397.10824 1.25757E-03 -7.56908E-05 1.18188E-03
500 390.92371 1.23798E-03 -8.84818E-05 1.14950E-03
600 424.21551 1.34341E-03 -1.91476E-04 1.15194E-03
700 376.97769 1.19382E-03 1.42833E-05 1.20810E-03
800 449.30948 1.42288E-03 -2.22612E-04 1.20027E-03
900 325.72582 1.03151E-03 1.12447E-04 1.14396E-03
1000 326.52035 1.03403E-03 1.10323E-04 1.14435E-03
1100 394.21093 1.24839E-03 -1.31051E-04 1.11734E-03
1200 469.29295 1.48616E-03 -2.43787E-04 1.24238E-03
1300 574.65892 1.81984E-03 -5.55585E-04 1.26425E-03
1400 376.05846 1.19091E-03 4.90354E-05 1.23994E-03
1500 353.66374 1.11999E-03 2.58370E-05 1.14582E-03
1600 451.91960 1.43115E-03 -1.77813E-04 1.25333E-03
1700 467.36525 1.48006E-03 -1.83893E-04 1.29617E-03
1800 505.09322 1.59954E-03 -4.14482E-04 1.18506E-03
1900 475.59004 1.50611E-03 -2.25340E-04 1.28077E-03
2000 505.70142 1.60146E-03 -4.05678E-04 1.19579E-03
2100 491.22375 1.55561E-03 -5.08005E-04 1.04761E-03
2200 396.83237 1.25669E-03 -1.48065E-04 1.10863E-03
2300 317.66879 1.00600E-03 9.45200E-05 1.10052E-03
2400 256.40684 8.11993E-04 2.80725E-04 1.09272E-03
2500 420.54729 1.33180E-03 -2.19023E-04 1.11277E-03
2600 286.77785 9.08172E-04 2.43017E-04 1.15119E-03
2700 464.05839 1.46959E-03 -2.70646E-04 1.19894E-03
2800 456.55208 1.44582E-03 -2.45831E-04 1.19998E-03
2900 362.93198 1.14934E-03 1.99473E-05 1.16929E-03
3000 295.08035 9.34465E-04 1.80585E-04 1.11505E-03
==========================================================================================
===============================================================================
Temperature: 3.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 397.45029 1.25865E-03 -3.40767E-04 9.17885E-04
200 332.94445 1.05437E-03 -2.63130E-04 7.91243E-04
300 256.07322 8.10937E-04 -1.06038E-05 8.00333E-04
400 398.39770 1.26165E-03 -4.81785E-04 7.79867E-04
500 320.91504 1.01628E-03 -3.06124E-04 7.10155E-04
600 270.13868 8.55479E-04 -1.51274E-04 7.04205E-04
700 239.73094 7.59184E-04 -3.52869E-05 7.23897E-04
800 281.26056 8.90700E-04 -2.52824E-04 6.37877E-04
900 293.41615 9.29195E-04 -2.45455E-04 6.83740E-04
1000 329.15024 1.04236E-03 -2.53889E-04 7.88469E-04
1100 267.87306 8.48305E-04 -1.75169E-04 6.73135E-04
1200 226.63640 7.17716E-04 -1.29060E-05 7.04810E-04
1300 264.44545 8.37450E-04 -1.69972E-04 6.67478E-04
1400 243.19610 7.70157E-04 -1.58254E-04 6.11903E-04
1500 434.72868 1.37671E-03 -7.71198E-04 6.05508E-04
1600 291.11737 9.21915E-04 -2.50590E-04 6.71325E-04
1700 332.38458 1.05260E-03 -3.67615E-04 6.84986E-04
1800 324.36993 1.02722E-03 -3.47394E-04 6.79826E-04
1900 280.42426 8.88052E-04 -1.88417E-04 6.99635E-04
2000 274.99696 8.70865E-04 -2.05454E-04 6.65410E-04
2100 246.09787 7.79347E-04 -1.01956E-04 6.77391E-04
2200 347.89873 1.10173E-03 -4.30094E-04 6.71637E-04
2300 241.95140 7.66215E-04 -1.19826E-04 6.46390E-04
2400 333.21914 1.05524E-03 -4.64638E-04 5.90606E-04
2500 239.57662 7.58695E-04 -1.62117E-04 5.96578E-04
2600 234.98040 7.44140E-04 -1.79107E-04 5.65032E-04
2700 136.05460 4.30860E-04 1.66912E-04 5.97771E-04
2800 165.80664 5.25079E-04 4.91989E-05 5.74278E-04
2900 284.11283 8.99733E-04 -3.22135E-04 5.77598E-04
3000 161.60051 5.11759E-04 5.99879E-05 5.71747E-04
==========================================================================================
===============================================================================
Temperature: 2.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 294.21711 9.31731E-04 -5.43086E-04 3.88645E-04
200 326.99841 1.03554E-03 -7.71040E-04 2.64504E-04
300 215.85644 6.83577E-04 -5.42602E-04 1.40975E-04
400 201.35761 6.37662E-04 -5.52250E-04 8.54122E-05
500 85.64838 2.71233E-04 -1.81471E-04 8.97617E-05
600 235.76083 7.46611E-04 -7.03535E-04 4.30757E-05
700 253.15232 8.01687E-04 -7.45054E-04 5.66322E-05
800 144.89957 4.58870E-04 -4.65400E-04 -6.52963E-06
900 244.08474 7.72971E-04 -7.50602E-04 2.23696E-05
1000 184.31928 5.83705E-04 -5.70351E-04 1.33541E-05
1100 135.96522 4.30577E-04 -4.33044E-04 -2.46694E-06
1200 299.75012 9.49253E-04 -9.93074E-04 -4.38204E-05
1300 195.79971 6.20062E-04 -6.26795E-04 -6.73378E-06
1400 230.74142 7.30715E-04 -7.91939E-04 -6.12237E-05
1500 261.86970 8.29293E-04 -9.30975E-04 -1.01682E-04
1600 216.44835 6.85452E-04 -7.64090E-04 -7.86378E-05
1700 185.60599 5.87780E-04 -6.61702E-04 -7.39220E-05
1800 191.97303 6.07943E-04 -6.48111E-04 -4.01675E-05
1900 189.69655 6.00734E-04 -5.92687E-04 8.04702E-06
2000 150.08914 4.75305E-04 -5.26505E-04 -5.12002E-05
2100 214.00239 6.77706E-04 -7.00622E-04 -2.29162E-05
2200 123.58501 3.91371E-04 -4.18430E-04 -2.70587E-05
2300 167.46483 5.30330E-04 -6.14110E-04 -8.37795E-05
2400 222.76066 7.05442E-04 -7.62989E-04 -5.75470E-05
2500 187.78251 5.94673E-04 -6.39165E-04 -4.44921E-05
2600 302.40600 9.57664E-04 -9.60893E-04 -3.22949E-06
2700 136.25175 4.31484E-04 -3.76787E-04 5.46969E-05
2800 250.45706 7.93151E-04 -7.85909E-04 7.24191E-06
2900 287.26307 9.09709E-04 -8.97900E-04 1.18089E-05
3000 289.74495 9.17569E-04 -9.22001E-04 -4.43251E-06
==========================================================================================
===============================================================================
Temperature: 1.00100E+02 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 175.81103 5.56761E-04 -8.21022E-04 -2.64261E-04
200 72.67475 2.30148E-04 -6.65739E-04 -4.35592E-04
300 128.86872 4.08103E-04 -8.91852E-04 -4.83748E-04
400 79.30919 2.51158E-04 -8.06444E-04 -5.55287E-04
500 94.07805 2.97928E-04 -9.21077E-04 -6.23149E-04
600 42.67449 1.35142E-04 -8.19241E-04 -6.84099E-04
700 104.17316 3.29897E-04 -1.03818E-03 -7.08283E-04
800 97.72451 3.09475E-04 -1.05911E-03 -7.49632E-04
900 121.51169 3.84805E-04 -1.15377E-03 -7.68966E-04
1000 155.30278 4.91815E-04 -1.26257E-03 -7.70752E-04
1100 93.76834 2.96947E-04 -1.08532E-03 -7.88369E-04
1200 102.79286 3.25526E-04 -1.09659E-03 -7.71069E-04
1300 125.61393 3.97796E-04 -1.16962E-03 -7.71821E-04
1400 63.28837 2.00423E-04 -9.97070E-04 -7.96648E-04
1500 109.18314 3.45763E-04 -1.13298E-03 -7.87215E-04
1600 100.96329 3.19732E-04 -1.11978E-03 -8.00045E-04
1700 103.43355 3.27555E-04 -1.12307E-03 -7.95515E-04
1800 103.28316 3.27079E-04 -1.12238E-03 -7.95305E-04
1900 87.96117 2.78557E-04 -1.07599E-03 -7.97429E-04
2000 100.21439 3.17360E-04 -1.11315E-03 -7.95787E-04
2100 140.48486 4.44890E-04 -1.23022E-03 -7.85334E-04
2200 148.93784 4.71659E-04 -1.26908E-03 -7.97417E-04
2300 43.67031 1.38296E-04 -9.36998E-04 -7.98702E-04
2400 80.38163 2.54554E-04 -1.05223E-03 -7.97679E-04
2500 84.55754 2.67778E-04 -1.07837E-03 -8.10588E-04
2600 69.28062 2.19399E-04 -9.95284E-04 -7.75885E-04
2700 79.86093 2.52905E-04 -1.05233E-03 -7.99430E-04
2800 113.54206 3.59567E-04 -1.15955E-03 -7.99981E-04
2900 74.98995 2.37479E-04 -1.04250E-03 -8.05019E-04
3000 131.65717 4.16934E-04 -1.22574E-03 -8.08810E-04
==========================================================================================
===============================================================================
Temperature: 1.00000E-01 K.
==========================================================================================
LWF dynamic steps:
==========================================================================================
Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
100 60.69171 1.92199E-04 -1.24371E-03 -1.05151E-03
200 47.38185 1.50050E-04 -1.36073E-03 -1.21068E-03
300 24.01052 7.60369E-05 -1.38939E-03 -1.31335E-03
400 15.29964 4.84511E-05 -1.42068E-03 -1.37223E-03
500 5.33350 1.68902E-05 -1.42670E-03 -1.40981E-03
600 4.71746 1.49393E-05 -1.44473E-03 -1.42979E-03
700 3.69747 1.17092E-05 -1.45675E-03 -1.44504E-03
800 1.69832 5.37827E-06 -1.45786E-03 -1.45249E-03
900 1.54569 4.89492E-06 -1.46242E-03 -1.45753E-03
1000 0.74372 2.35522E-06 -1.46273E-03 -1.46037E-03
1100 0.68911 2.18227E-06 -1.46439E-03 -1.46221E-03
1200 0.30560 9.67769E-07 -1.46429E-03 -1.46332E-03
1300 0.26029 8.24298E-07 -1.46479E-03 -1.46397E-03
1400 0.19486 6.17070E-07 -1.46497E-03 -1.46436E-03
1500 0.19296 6.11062E-07 -1.46526E-03 -1.46465E-03
1600 0.08827 2.79520E-07 -1.46503E-03 -1.46475E-03
1700 0.19883 6.29671E-07 -1.46548E-03 -1.46485E-03
1800 0.10225 3.23792E-07 -1.46524E-03 -1.46492E-03
1900 0.11601 3.67391E-07 -1.46529E-03 -1.46492E-03
2000 0.12335 3.90625E-07 -1.46534E-03 -1.46495E-03
2100 0.09657 3.05829E-07 -1.46528E-03 -1.46498E-03
2200 0.08866 2.80781E-07 -1.46525E-03 -1.46496E-03
2300 0.13340 4.22443E-07 -1.46541E-03 -1.46499E-03
2400 0.06371 2.01754E-07 -1.46519E-03 -1.46499E-03
2500 0.14421 4.56692E-07 -1.46542E-03 -1.46497E-03
2600 0.09664 3.06035E-07 -1.46530E-03 -1.46499E-03
2700 0.10100 3.19836E-07 -1.46530E-03 -1.46498E-03
2800 0.08881 2.81260E-07 -1.46525E-03 -1.46497E-03
2900 0.11448 3.62543E-07 -1.46535E-03 -1.46498E-03
3000 0.08251 2.61306E-07 -1.46525E-03 -1.46499E-03
==========================================================================================
================================================================================
-
- Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3
================================================================================
+Total cpu time 0.259 and wall time 0.315 sec
multibinit : the run completed succesfully.

1
tests/v9/__init__.py
View File

@ -108,7 +108,6 @@ inp_files = [
"t85.abi", # Velocity Verlet NVE
"t86.abi", # Spin lattice coupling, Only Oiju term activated.
"t87.abi", # Spin lattice coupling, Oiju and Tijuv.
"t88.abi", # Lattice Wannier Berendsen NVT + non-diagonal supercell
# GS Coulomb cut-off
"t90.abi", # checkG Coulomb cut-off, large tolerance a.t.m.