mirror of https://github.com/abinit/abinit.git
389 lines
16 KiB
Plaintext
389 lines
16 KiB
Plaintext
|
|
.Version 10.1.4.5 of ANADDB, released Sep 2024.
|
|
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
|
|
|
|
.Copyright (C) 1998-2025 ABINIT group .
|
|
ANADDB 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 13 Sep 2024.
|
|
- ( at 19h10 )
|
|
|
|
|
|
================================================================================
|
|
|
|
-outvars_anaddb: echo values of input variables ----------------------
|
|
|
|
Flags :
|
|
ifcflag 1
|
|
thmflag 3
|
|
Miscellaneous information :
|
|
eivec 4
|
|
asr 1
|
|
Interatomic Force Constants Inputs :
|
|
dipdip 0
|
|
dipqua 1
|
|
quadqu 1
|
|
ifcana 0
|
|
ifcout 0
|
|
Description of grid 1 :
|
|
brav 1
|
|
ngqpt 2 2 2
|
|
nqshft 1
|
|
q1shft
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Thermal information :
|
|
nchan 800
|
|
nwchan 10
|
|
dostol 2.50000000E-01
|
|
thmtol 2.50000000E-01
|
|
ntemper 10
|
|
temperinc 1.00000000E+02
|
|
tempermin 1.00000000E+02
|
|
Description of grid 2 (Fourier interp. or BZ sampling):
|
|
ng2qpt 0 0 0
|
|
ngrids 4
|
|
q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
First list of wavevector (reduced coord.) :
|
|
nph1l 2
|
|
qph1l
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
|
|
|
|
================================================================================
|
|
|
|
read the DDB information and perform some checks
|
|
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1002933 5.1002933 G(1)= -0.0980336 0.0980336 0.0980336
|
|
R(2)= 5.1002933 0.0000000 5.1002933 G(2)= 0.0980336 -0.0980336 0.0980336
|
|
R(3)= 5.1002933 5.1002933 0.0000000 G(3)= 0.0980336 0.0980336 -0.0980336
|
|
Unit cell volume ucvol= 2.6534777E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Si
|
|
2) 0.2500000 0.2500000 0.2500000 Si
|
|
|
|
DDB file with 8 blocks has been read.
|
|
|
|
================================================================================
|
|
|
|
Calculation of the interatomic forces
|
|
|
|
-begin at tcpu 0.025 and twall 0.055 sec
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 8
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
|
|
The interatomic forces have been obtained
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.342579E-03 2.342579E-03
|
|
2.342580E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 5.141366E+02 5.141367E+02
|
|
- 5.141368E+02
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
|
|
For each vibration mode, or group of modes if degenerate,
|
|
the characters are given for each symmetry operation (see the list in the log file).
|
|
Symmetry characters of vibration mode # 1
|
|
degenerate with vibration modes # 2 to 3
|
|
3.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration modes # 5 to 6
|
|
3.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
4.793080E-04 4.793118E-04 1.728541E-03 1.881034E-03 2.241334E-03
|
|
2.241341E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.051960E+02 1.051968E+02 3.793708E+02 4.128393E+02 4.919160E+02
|
|
- 4.919175E+02
|
|
|
|
================================================================================
|
|
Computation of the electron-phonon changes to the electronic eigenenergies
|
|
|
|
thmeig : list of q wavevectors, with integration weights
|
|
1 0.000000E+00 0.000000E+00 0.000000E+00 5.000000E-01
|
|
2 5.000000E-01 0.000000E+00 0.000000E+00 5.000000E-01
|
|
|
|
Will write phonon DOS in file t28_ep_PDS
|
|
|
|
For checking purposes, write ten values in the present file.
|
|
Index Energy (in Ha) DOS
|
|
1 0.000000E+00 3.323714E+04
|
|
51 2.582024E-04 0.000000E+00
|
|
101 5.164048E-04 9.215200E+02
|
|
151 7.746072E-04 0.000000E+00
|
|
201 1.032810E-03 0.000000E+00
|
|
251 1.291012E-03 0.000000E+00
|
|
301 1.549214E-03 0.000000E+00
|
|
351 1.807417E-03 2.074974E-02
|
|
401 2.065619E-03 0.000000E+00
|
|
451 2.323822E-03 1.752403E+04
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Electron-phonon change of electronic structure.
|
|
The temperature-dependent values are written in the _TBS file.
|
|
Here follows, for each electronic wavevector and band :
|
|
zero-point renormalisation (Ha) and linear slope (Ha/Kelvin)
|
|
|
|
Kpt number 1, with reduced coordinates : -2.500000E-01 5.000000E-01 0.000000E+00
|
|
1 -4.417764E-04 2.340500E-07
|
|
2 -9.263209E-05 -5.766991E-07
|
|
3 -3.568674E-06 2.310099E-06
|
|
4 3.294812E-04 2.225278E-06
|
|
5 -6.377086E-04 -3.142507E-06
|
|
|
|
Kpt number 2, with reduced coordinates : 5.000000E-01 -2.500000E-01 0.000000E+00
|
|
1 -1.188545E-04 2.283576E-07
|
|
2 3.234600E-05 3.080973E-06
|
|
3 1.839200E-03 6.495931E-06
|
|
4 -3.456753E-04 5.813781E-07
|
|
5 -8.980528E-04 6.630665E-08
|
|
|
|
Kpt number 3, with reduced coordinates : -2.500000E-01 -2.500000E-01 2.500000E-01
|
|
1 -4.637412E-04 1.707496E-07
|
|
2 -6.168314E-05 2.398534E-07
|
|
3 -2.192179E-04 -6.909234E-07
|
|
4 4.746745E-04 4.376386E-06
|
|
5 -4.966134E-04 -2.537171E-06
|
|
|
|
Kpt number 4, with reduced coordinates : -2.500000E-01 0.000000E+00 0.000000E+00
|
|
1 -3.087982E-04 -1.546667E-07
|
|
2 -3.825744E-05 2.469462E-06
|
|
3 1.328795E-04 1.434065E-06
|
|
4 1.328802E-04 1.434070E-06
|
|
5 -7.633215E-04 -5.849904E-06
|
|
|
|
Kpt number 5, with reduced coordinates : 5.000000E-01 2.500000E-01 0.000000E+00
|
|
1 -1.188545E-04 2.283576E-07
|
|
2 3.234600E-05 3.080973E-06
|
|
3 1.839200E-03 6.495931E-06
|
|
4 -3.456753E-04 5.813781E-07
|
|
5 -8.980528E-04 6.630665E-08
|
|
|
|
Kpt number 6, with reduced coordinates : -2.500000E-01 2.500000E-01 2.500000E-01
|
|
1 -1.188547E-04 2.283557E-07
|
|
2 3.234400E-05 3.080959E-06
|
|
3 1.839193E-03 6.495936E-06
|
|
4 -3.456747E-04 5.813797E-07
|
|
5 -8.980446E-04 6.631742E-08
|
|
|
|
Kpt number 7, with reduced coordinates : 2.500000E-01 5.000000E-01 0.000000E+00
|
|
1 -4.417764E-04 2.340500E-07
|
|
2 -9.263209E-05 -5.766991E-07
|
|
3 -3.568674E-06 2.310099E-06
|
|
4 3.294812E-04 2.225278E-06
|
|
5 -6.377086E-04 -3.142507E-06
|
|
|
|
Kpt number 8, with reduced coordinates : 5.000000E-01 5.000000E-01 2.500000E-01
|
|
1 -4.637419E-04 1.707343E-07
|
|
2 -6.167952E-05 2.398996E-07
|
|
3 -2.192158E-04 -6.909125E-07
|
|
4 4.746696E-04 4.376334E-06
|
|
5 -4.966154E-04 -2.537182E-06
|
|
|
|
Kpt number 9, with reduced coordinates : -2.500000E-01 5.000000E-01 5.000000E-01
|
|
1 -4.417784E-04 2.340382E-07
|
|
2 -9.262951E-05 -5.766883E-07
|
|
3 -3.569168E-06 2.310104E-06
|
|
4 3.294817E-04 2.225272E-06
|
|
5 -6.377105E-04 -3.142508E-06
|
|
|
|
Kpt number 10, with reduced coordinates : 0.000000E+00 -2.500000E-01 0.000000E+00
|
|
1 -6.539146E-04 -1.165414E-06
|
|
2 -2.434685E-03 -8.313202E-06
|
|
3 4.810948E-04 4.266053E-06
|
|
4 4.898114E-04 1.079296E-07
|
|
5 -2.068701E-04 -1.197662E-06
|
|
|
|
Kpt number 11, with reduced coordinates : 2.500000E-01 -2.500000E-01 2.500000E-01
|
|
1 -4.637410E-04 1.707393E-07
|
|
2 -6.168140E-05 2.399012E-07
|
|
3 -2.192229E-04 -6.910028E-07
|
|
4 4.746789E-04 4.376455E-06
|
|
5 -4.966219E-04 -2.537340E-06
|
|
|
|
Kpt number 12, with reduced coordinates : 5.000000E-01 -2.500000E-01 5.000000E-01
|
|
1 -4.637412E-04 1.707399E-07
|
|
2 -6.167907E-05 2.399072E-07
|
|
3 -2.192224E-04 -6.909970E-07
|
|
4 4.746784E-04 4.376463E-06
|
|
5 -4.966240E-04 -2.537352E-06
|
|
|
|
Kpt number 13, with reduced coordinates : -2.500000E-01 -2.500000E-01 -2.500000E-01
|
|
1 -6.539144E-04 -1.165411E-06
|
|
2 -2.434677E-03 -8.313193E-06
|
|
3 4.809391E-04 4.341807E-06
|
|
4 4.899704E-04 3.219399E-08
|
|
5 -2.068770E-04 -1.197674E-06
|
|
|
|
Kpt number 14, with reduced coordinates : 2.500000E-01 0.000000E+00 0.000000E+00
|
|
1 -3.087982E-04 -1.546667E-07
|
|
2 -3.825744E-05 2.469462E-06
|
|
3 1.328795E-04 1.434065E-06
|
|
4 1.328802E-04 1.434070E-06
|
|
5 -7.633215E-04 -5.849904E-06
|
|
|
|
Kpt number 15, with reduced coordinates : 5.000000E-01 0.000000E+00 2.500000E-01
|
|
1 -1.188546E-04 2.283518E-07
|
|
2 3.234248E-05 3.080929E-06
|
|
3 1.839202E-03 6.495981E-06
|
|
4 -3.456731E-04 5.813873E-07
|
|
5 -8.980579E-04 6.620185E-08
|
|
|
|
Kpt number 16, with reduced coordinates : -2.500000E-01 0.000000E+00 5.000000E-01
|
|
1 -4.417793E-04 2.340211E-07
|
|
2 -9.263196E-05 -5.767136E-07
|
|
3 -3.566361E-06 2.310143E-06
|
|
4 3.294813E-04 2.225265E-06
|
|
5 -6.377082E-04 -3.142475E-06
|
|
|
|
Kpt number 17, with reduced coordinates : 0.000000E+00 2.500000E-01 0.000000E+00
|
|
1 -6.539146E-04 -1.165414E-06
|
|
2 -2.434685E-03 -8.313202E-06
|
|
3 4.810948E-04 4.266053E-06
|
|
4 4.898114E-04 1.079296E-07
|
|
5 -2.068701E-04 -1.197662E-06
|
|
|
|
Kpt number 18, with reduced coordinates : 2.500000E-01 2.500000E-01 2.500000E-01
|
|
1 -6.539144E-04 -1.165411E-06
|
|
2 -2.434677E-03 -8.313193E-06
|
|
3 4.809391E-04 4.341807E-06
|
|
4 4.899704E-04 3.219399E-08
|
|
5 -2.068770E-04 -1.197674E-06
|
|
|
|
Kpt number 19, with reduced coordinates : 5.000000E-01 2.500000E-01 5.000000E-01
|
|
1 -4.637412E-04 1.707399E-07
|
|
2 -6.167907E-05 2.399072E-07
|
|
3 -2.192224E-04 -6.909970E-07
|
|
4 4.746784E-04 4.376463E-06
|
|
5 -4.966240E-04 -2.537352E-06
|
|
|
|
Kpt number 20, with reduced coordinates : -2.500000E-01 2.500000E-01 -2.500000E-01
|
|
1 -4.637410E-04 1.707393E-07
|
|
2 -6.168140E-05 2.399012E-07
|
|
3 -2.192229E-04 -6.910028E-07
|
|
4 4.746789E-04 4.376455E-06
|
|
5 -4.966219E-04 -2.537340E-06
|
|
|
|
Kpt number 21, with reduced coordinates : 0.000000E+00 5.000000E-01 2.500000E-01
|
|
1 -4.637421E-04 1.707315E-07
|
|
2 -6.168276E-05 2.398886E-07
|
|
3 -2.192169E-04 -6.909317E-07
|
|
4 4.746706E-04 4.376343E-06
|
|
5 -4.966147E-04 -2.537201E-06
|
|
|
|
Kpt number 22, with reduced coordinates : 2.500000E-01 5.000000E-01 5.000000E-01
|
|
1 -4.417784E-04 2.340382E-07
|
|
2 -9.262951E-05 -5.766883E-07
|
|
3 -3.569168E-06 2.310104E-06
|
|
4 3.294817E-04 2.225272E-06
|
|
5 -6.377105E-04 -3.142508E-06
|
|
|
|
Kpt number 23, with reduced coordinates : 5.000000E-01 5.000000E-01 -2.500000E-01
|
|
1 -4.637419E-04 1.707343E-07
|
|
2 -6.167952E-05 2.398996E-07
|
|
3 -2.192158E-04 -6.909125E-07
|
|
4 4.746696E-04 4.376334E-06
|
|
5 -4.966154E-04 -2.537182E-06
|
|
|
|
Kpt number 24, with reduced coordinates : 0.000000E+00 -2.500000E-01 5.000000E-01
|
|
1 -4.637417E-04 1.707475E-07
|
|
2 -6.168414E-05 2.398477E-07
|
|
3 -2.192186E-04 -6.909383E-07
|
|
4 4.746750E-04 4.376401E-06
|
|
5 -4.966146E-04 -2.537200E-06
|
|
|
|
Kpt number 25, with reduced coordinates : 2.500000E-01 -2.500000E-01 -2.500000E-01
|
|
1 -1.188547E-04 2.283557E-07
|
|
2 3.234400E-05 3.080959E-06
|
|
3 1.839193E-03 6.495936E-06
|
|
4 -3.456747E-04 5.813797E-07
|
|
5 -8.980446E-04 6.631742E-08
|
|
|
|
Kpt number 26, with reduced coordinates : 0.000000E+00 0.000000E+00 2.500000E-01
|
|
1 -6.539141E-04 -1.165404E-06
|
|
2 -2.434685E-03 -8.313224E-06
|
|
3 4.787209E-04 5.395152E-06
|
|
4 4.921878E-04 -1.021121E-06
|
|
5 -2.068650E-04 -1.197535E-06
|
|
|
|
Kpt number 27, with reduced coordinates : 2.500000E-01 0.000000E+00 5.000000E-01
|
|
1 -4.417793E-04 2.340211E-07
|
|
2 -9.263196E-05 -5.767136E-07
|
|
3 -3.566361E-06 2.310143E-06
|
|
4 3.294813E-04 2.225265E-06
|
|
5 -6.377082E-04 -3.142475E-06
|
|
|
|
Kpt number 28, with reduced coordinates : 5.000000E-01 0.000000E+00 -2.500000E-01
|
|
1 -1.188546E-04 2.283518E-07
|
|
2 3.234248E-05 3.080929E-06
|
|
3 1.839202E-03 6.495981E-06
|
|
4 -3.456731E-04 5.813873E-07
|
|
5 -8.980579E-04 6.620185E-08
|
|
|
|
Kpt number 29, with reduced coordinates : 0.000000E+00 2.500000E-01 5.000000E-01
|
|
1 -4.637417E-04 1.707475E-07
|
|
2 -6.168414E-05 2.398477E-07
|
|
3 -2.192186E-04 -6.909383E-07
|
|
4 4.746750E-04 4.376401E-06
|
|
5 -4.966146E-04 -2.537200E-06
|
|
|
|
Kpt number 30, with reduced coordinates : 2.500000E-01 2.500000E-01 -2.500000E-01
|
|
1 -4.637412E-04 1.707496E-07
|
|
2 -6.168314E-05 2.398534E-07
|
|
3 -2.192179E-04 -6.909234E-07
|
|
4 4.746745E-04 4.376386E-06
|
|
5 -4.966134E-04 -2.537171E-06
|
|
|
|
Kpt number 31, with reduced coordinates : 0.000000E+00 5.000000E-01 -2.500000E-01
|
|
1 -4.637421E-04 1.707315E-07
|
|
2 -6.168276E-05 2.398886E-07
|
|
3 -2.192169E-04 -6.909317E-07
|
|
4 4.746706E-04 4.376343E-06
|
|
5 -4.966147E-04 -2.537201E-06
|
|
|
|
Kpt number 32, with reduced coordinates : 0.000000E+00 0.000000E+00 -2.500000E-01
|
|
1 -6.539141E-04 -1.165404E-06
|
|
2 -2.434685E-03 -8.313224E-06
|
|
3 4.787209E-04 5.395152E-06
|
|
4 4.921878E-04 -1.021121E-06
|
|
5 -2.068650E-04 -1.197535E-06
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.194 and wall time 0.224 sec
|
|
|
|
anaddb : the run completed succesfully.
|