mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'patch-10' into 'develop'
Add ion_positions='try_from_file' mode See merge request QEF/q-e!937
This commit is contained in:
giannozz
commit
38cda5bf77
|
|
@ -1932,13 +1932,23 @@ MODULE read_namelists_module
|
|||
!
|
||||
ios = 0
|
||||
IF ( ionode ) THEN
|
||||
IF ( ( TRIM( calculation ) /= 'scf' .AND. &
|
||||
TRIM( calculation ) /= 'nscf' .AND. &
|
||||
IF ( ( TRIM( calculation ) /= 'nscf' .AND. &
|
||||
TRIM( calculation ) /= 'bands' ) .OR. &
|
||||
( TRIM( prog_ ) == 'PW+iPi' ) ) THEN
|
||||
READ( unit_loc, ions, iostat = ios )
|
||||
END IF
|
||||
!
|
||||
! SCF might (optionally) have &ions :: ion_positions = 'from_file'
|
||||
!
|
||||
IF ( (ios /= 0) .AND. TRIM( calculation ) == 'scf' ) THEN
|
||||
! presumably, not found: rewind the file pointer to the location
|
||||
! of the previous present section, in this case electrons
|
||||
REWIND( unit_loc )
|
||||
READ( unit_loc, electrons, iostat = ios )
|
||||
END IF
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL check_namelist_read(ios, unit_loc, "ions")
|
||||
!
|
||||
CALL ions_bcast( )
|
||||
|
|
|
|||
|
|
@ -34,7 +34,7 @@ SUBROUTINE iosys()
|
|||
efield_cart_ => efield_cart, &
|
||||
phase_control
|
||||
!
|
||||
USE cell_base, ONLY : at, alat, omega, cell_base_init, init_dofree, &
|
||||
USE cell_base, ONLY : at, alat, omega, bg, cell_base_init, init_dofree, &
|
||||
press_ => press, &
|
||||
wmass_ => wmass
|
||||
!
|
||||
|
|
@ -340,7 +340,7 @@ SUBROUTINE iosys()
|
|||
CHARACTER(LEN=256):: dft_
|
||||
!
|
||||
INTEGER :: ia, nt, tempunit, i, j
|
||||
LOGICAL :: exst, parallelfs, domag
|
||||
LOGICAL :: exst, parallelfs, domag, stop_on_error
|
||||
REAL(DP) :: at_dum(3,3), theta, phi, ecutwfc_pp, ecutrho_pp, V
|
||||
CHARACTER(len=256) :: tempfile
|
||||
INTEGER, EXTERNAL :: find_free_unit
|
||||
|
|
@ -1486,8 +1486,21 @@ SUBROUTINE iosys()
|
|||
!
|
||||
! ... Read atomic positions from file
|
||||
!
|
||||
CALL read_conf_from_file( .TRUE., nat_, ntyp, tau, alat, at )
|
||||
pseudo_dir_cur = restart_dir()
|
||||
! If this is not an nscf run don't stop on error also keep the pseudo
|
||||
! directory as is
|
||||
IF (lscf) THEN
|
||||
stop_on_error = .FALSE.
|
||||
ELSE
|
||||
stop_on_error = .TRUE.
|
||||
pseudo_dir_cur = restart_dir()
|
||||
END IF
|
||||
!
|
||||
CALL read_conf_from_file( stop_on_error, nat_, ntyp, tau, alat, at )
|
||||
!
|
||||
! Update reciprocal lattice and volume (may be updated if coming from a vc run)
|
||||
!
|
||||
CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
|
||||
CALL volume (alat, at(:,1), at(:,2), at(:,3), omega)
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
|
|
|
|||
|
|
@ -41,16 +41,15 @@ SUBROUTINE read_conf_from_file( stop_on_error, nat, nsp, tau, alat, at )
|
|||
CHARACTER (LEN=3) :: atm_(nsp)
|
||||
!
|
||||
WRITE( stdout, '(/5X,"Atomic positions and unit cell read from directory:", &
|
||||
& /,5X,A)') restart_dir()
|
||||
& /,5X,A)') TRIM(restart_dir())
|
||||
!
|
||||
! ... check if restart file is present, if so read config parameters
|
||||
!
|
||||
IF (ionode) CALL qexsd_readschema ( xmlfile(), ierr, output_obj )
|
||||
CALL mp_bcast(ierr, ionode_id, intra_image_comm)
|
||||
IF ( ierr > 0 .OR. (ierr < 0 .AND. stop_on_error) ) &
|
||||
CALL errore ( 'read_conf_from_file', &
|
||||
'fatal error reading xml file', ABS(ierr) )
|
||||
IF (ierr < 0 ) THEN
|
||||
IF ( ierr /= 0 .AND. stop_on_error ) CALL errore ( 'read_conf_from_file', &
|
||||
'fatal error reading xml file', ABS(ierr) )
|
||||
IF (ierr /= 0 ) THEN
|
||||
!
|
||||
WRITE( stdout, '(5X,"Nothing found: ", &
|
||||
& "using input atomic positions and unit cell",/)' )
|
||||
|
|
|
|||
|
|
@ -50,6 +50,22 @@ inputs_args = ('uspp.in' ,''), ('uspp-2.in' ,''), ('uspp-cg.in' ,''), ('uspp-hyb
|
|||
program = PW
|
||||
inputs_args = ('vdW-DF3-opt1.in',''), ('vdW-DF3-opt2.in',''), ('rVV10.in',''), ('vdw-d2.in',''), ('vdw-d3.in',''), ('vdw-ts.in',''), ('xdm.in','')
|
||||
|
||||
[pw_workflow_vc-relax_dos/]
|
||||
program = PW
|
||||
inputs_args = ('vc-relax1.in' ,'1'), ('dos2.in' ,'2')
|
||||
|
||||
[pw_workflow_relax_relax/]
|
||||
program = PW
|
||||
inputs_args = ('relax1.in' ,'1'), ('relax2.in' ,'2')
|
||||
|
||||
[pw_workflow_vc-relax_scf/]
|
||||
program = PW
|
||||
inputs_args = ('vc-relax1.in' ,'1'), ('scf2.in' ,'2')
|
||||
|
||||
[pw_workflow_scf_dos/]
|
||||
program = PW
|
||||
inputs_args = ('scf1.in' ,'1'), ('dos2.in' ,'2')
|
||||
|
||||
[ph_base/]
|
||||
program = PH
|
||||
inputs_args = ('c.scf.in', '1'), ('c.phG.in', '2'), ('ni.scf.in', '1'), ('ni.phX.in', '2'), ('si.scf.in', '1'), ('si.phG.in', '2'), ('si.phX.in', '2'), ('nipaw.scf.in', '1'), ('nipaw.phX.in', '2')
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,441 @@
|
|||
|
||||
Program PWSCF v.6.5 starts on 21May2020 at 13:41:12
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
Fft bands division: nmany = 1
|
||||
Reading input from relax2.in
|
||||
Warning: card &CELL ignored
|
||||
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
|
||||
Warning: card PRESS = 0.00 , ignored
|
||||
Warning: card WMASS = 0.00700000 ignored
|
||||
Warning: card / ignored
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
./pwscf.save/
|
||||
Atomic positions from file used, from input discarded
|
||||
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 349 349 121 4159 4159 833
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 14
|
||||
lattice parameter (alat) = 7.0103 a.u.
|
||||
unit-cell volume = 245.3705 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
convergence threshold = 1.0E-07
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation= SLA PZ NOGX NOGC
|
||||
( 1 1 0 0 0 0 0)
|
||||
nstep = 50
|
||||
|
||||
|
||||
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
|
||||
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.495175 0.868793 0.000000 )
|
||||
a(3) = ( 0.495175 0.287729 0.819765 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 -0.569957 -0.403996 )
|
||||
b(2) = ( 0.000000 1.151022 -0.403996 )
|
||||
b(3) = ( 0.000000 0.000000 1.219862 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for As read from file:
|
||||
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
||||
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
||||
Pseudo is Norm-conserving, Zval = 5.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 525 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
As 5.00 74.90000 As( 1.00)
|
||||
|
||||
2 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 As tau( 1) = ( 0.4874175 0.3149924 0.2055382 )
|
||||
2 As tau( 2) = ( -0.4874175 -0.3149924 -0.2055382 )
|
||||
|
||||
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
|
||||
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
|
||||
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
|
||||
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
|
||||
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
|
||||
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
|
||||
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
|
||||
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
|
||||
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
|
||||
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
|
||||
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
|
||||
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
|
||||
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
|
||||
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
|
||||
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
|
||||
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
|
||||
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
|
||||
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
|
||||
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
|
||||
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
|
||||
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
|
||||
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
|
||||
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
|
||||
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
|
||||
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
|
||||
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
|
||||
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
|
||||
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
|
||||
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
|
||||
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
|
||||
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
|
||||
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
|
||||
|
||||
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Estimated max dynamical RAM per process > 5.79 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99960, renormalised to 10.00000
|
||||
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.7
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.78E-05, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -25.48970284 Ry
|
||||
estimated scf accuracy < 0.00985374 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.85E-05, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -25.48964725 Ry
|
||||
estimated scf accuracy < 0.00077952 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.80E-06, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -25.48965892 Ry
|
||||
estimated scf accuracy < 0.00000101 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.01E-08, avg # of iterations = 3.7
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
total energy = -25.48966228 Ry
|
||||
estimated scf accuracy < 0.00000033 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.34E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
|
||||
|
||||
-6.3352 3.5432 7.1277 7.2498 8.0675 12.3232 12.5017 12.9546
|
||||
15.0132
|
||||
|
||||
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
|
||||
|
||||
-5.1356 0.3022 5.4266 8.2392 8.6407 10.0581 10.5667 13.5637
|
||||
15.7390
|
||||
|
||||
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.4332 -2.2141 5.7185 7.0516 7.2458 10.6695 11.6000 12.1675
|
||||
17.3833
|
||||
|
||||
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
|
||||
|
||||
-5.7554 1.9172 6.1842 6.4669 8.7674 10.7100 12.6749 13.5306
|
||||
14.2461
|
||||
|
||||
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
|
||||
|
||||
-5.1802 0.4981 5.2773 8.1295 9.0576 9.7886 10.2930 13.6562
|
||||
15.8469
|
||||
|
||||
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
|
||||
|
||||
-4.5952 0.5383 4.7669 5.3936 5.6739 12.4142 14.0412 14.2127
|
||||
14.5981
|
||||
|
||||
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.6182 -1.6021 2.7719 3.8527 7.6356 11.5499 14.1327 16.0060
|
||||
16.6058
|
||||
|
||||
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
|
||||
|
||||
-4.1098 -0.6465 4.1436 5.4952 8.2311 10.4234 13.1740 14.1836
|
||||
15.6970
|
||||
|
||||
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.7043 -1.8162 5.6666 6.7050 7.6369 10.4588 11.2401 12.4188
|
||||
17.4457
|
||||
|
||||
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.7733 -1.3497 2.5898 3.8890 7.7683 11.3562 14.3573 15.7988
|
||||
16.5332
|
||||
|
||||
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
|
||||
|
||||
-3.2649 -0.2119 2.2970 4.7589 5.1047 11.9268 14.9847 15.4510
|
||||
17.4014
|
||||
|
||||
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
|
||||
|
||||
-4.1136 -0.6483 4.3283 5.2551 8.3469 10.3403 13.1379 14.4068
|
||||
15.4043
|
||||
|
||||
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
|
||||
|
||||
-5.7621 1.9675 6.1176 6.5143 8.7558 10.6824 12.7796 13.1853
|
||||
14.3724
|
||||
|
||||
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
|
||||
|
||||
-4.0346 -0.8307 4.2463 5.4334 8.3744 10.3473 13.2412 14.7328
|
||||
15.1543
|
||||
|
||||
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
|
||||
|
||||
-4.0156 -0.8788 4.2925 5.4230 8.3425 10.3877 13.2841 14.5577
|
||||
15.3131
|
||||
|
||||
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
|
||||
|
||||
-5.7571 1.9217 6.1754 6.5221 8.6921 10.7526 12.8317 13.2873
|
||||
14.1694
|
||||
|
||||
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
|
||||
|
||||
-5.1715 0.4679 5.2272 8.3975 8.8463 9.7951 10.3344 13.7288
|
||||
15.7389
|
||||
|
||||
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
|
||||
|
||||
-4.6024 0.5676 4.7919 5.3766 5.6416 12.2849 14.0801 14.2386
|
||||
14.7173
|
||||
|
||||
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.6719 -1.5303 2.7462 3.8878 7.5806 11.6156 14.0540 16.0383
|
||||
16.4864
|
||||
|
||||
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
|
||||
|
||||
-4.0866 -0.7136 4.2323 5.4782 8.1252 10.5431 13.2075 14.0756
|
||||
15.7913
|
||||
|
||||
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
|
||||
|
||||
-4.6344 0.7318 4.4743 5.4705 5.7472 12.1800 14.0212 14.4417
|
||||
14.5410
|
||||
|
||||
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
|
||||
|
||||
-4.5319 -1.0108 7.2787 7.4289 9.0722 9.7050 10.0044 10.6823
|
||||
17.8498
|
||||
|
||||
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
|
||||
|
||||
-2.8078 -2.0795 3.2703 6.2609 6.7347 11.5335 12.7579 15.3572
|
||||
16.7557
|
||||
|
||||
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
|
||||
|
||||
-3.3539 0.0727 2.1294 4.9079 4.9428 11.7126 15.2424 15.4306
|
||||
17.2943
|
||||
|
||||
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9486 -1.0902 2.6882 3.7695 7.6338 11.4150 13.9843 16.2201
|
||||
16.3570
|
||||
|
||||
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
|
||||
|
||||
-2.9453 -1.9030 3.2722 6.0354 6.9337 11.4545 12.6343 15.6354
|
||||
17.0190
|
||||
|
||||
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
|
||||
|
||||
-2.8872 -1.9703 3.2184 6.1005 6.9554 11.4326 12.6986 15.6338
|
||||
16.9264
|
||||
|
||||
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9021 -1.1695 2.7173 3.7539 7.6773 11.3596 14.0657 16.2245
|
||||
16.4298
|
||||
|
||||
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
|
||||
|
||||
-4.1079 -0.6670 4.3815 5.2341 8.2634 10.4311 13.1322 14.3429
|
||||
15.4670
|
||||
|
||||
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
|
||||
|
||||
-3.3132 -0.0601 2.2124 4.7125 5.1375 11.8350 14.9687 15.5699
|
||||
17.3486
|
||||
|
||||
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.7524 -1.3828 2.5909 3.9076 7.7548 11.3677 14.3716 15.7911
|
||||
16.5570
|
||||
|
||||
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.6353 -1.9223 5.6306 6.7644 7.6641 10.4468 11.3099 12.4121
|
||||
17.4409
|
||||
|
||||
the Fermi energy is 9.6513 ev
|
||||
|
||||
! total energy = -25.48966231 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
smearing contrib. (-TS) = 0.00001514 Ry
|
||||
internal energy E=F+TS = -25.48967745 Ry
|
||||
|
||||
The total energy is F=E-TS. E is the sum of the following terms:
|
||||
one-electron contribution = 8.52538042 Ry
|
||||
hartree contribution = 0.89974887 Ry
|
||||
xc contribution = -6.42947613 Ry
|
||||
ewald contribution = -28.48533060 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00025438 0.00029064 0.00024194
|
||||
atom 2 type 1 force = -0.00025438 -0.00029064 -0.00024194
|
||||
|
||||
Total force = 0.000645 Total SCF correction = 0.000131
|
||||
SCF correction compared to forces is large: reduce conv_thr to get better values
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
bfgs converged in 1 scf cycles and 0 bfgs steps
|
||||
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
||||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -25.4896623069 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (crystal)
|
||||
As 0.2248487571 0.2795264364 0.2507282460
|
||||
As -0.2248487571 -0.2795264364 -0.2507282460
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
|
||||
init_run : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.93s CPU 0.97s WALL ( 1 calls)
|
||||
forces : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.78s CPU 0.80s WALL ( 6 calls)
|
||||
sum_band : 0.14s CPU 0.15s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 448 calls)
|
||||
cegterg : 0.76s CPU 0.78s WALL ( 192 calls)
|
||||
|
||||
Called by *egterg:
|
||||
cdiaghg : 0.07s CPU 0.07s WALL ( 643 calls)
|
||||
h_psi : 0.67s CPU 0.69s WALL ( 707 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 483 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.01s CPU 0.01s WALL ( 707 calls)
|
||||
vloc_psi : 0.65s CPU 0.67s WALL ( 707 calls)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 707 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.01s WALL ( 835 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
fftw : 0.68s CPU 0.70s WALL ( 11004 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 1.08s CPU 1.39s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:41:14 21May2020
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,38 @@
|
|||
&CONTROL
|
||||
calculation = "relax" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
ion_positions = 'from_file'
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
||||
|
|
@ -0,0 +1,38 @@
|
|||
&CONTROL
|
||||
calculation = "relax" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
ion_positions = 'from_file'
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
||||
|
|
@ -0,0 +1,355 @@
|
|||
|
||||
Program PWSCF v.6.5 starts on 22May2020 at 10:48: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
Fft bands division: nmany = 1
|
||||
Reading input from dos2.in
|
||||
Warning: card &CELL ignored
|
||||
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
|
||||
Warning: card PRESS = 0.00 , ignored
|
||||
Warning: card WMASS = 0.00700000 ignored
|
||||
Warning: card / ignored
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
./pwscf.save/
|
||||
Atomic positions from file used, from input discarded
|
||||
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 349 349 121 4159 4159 833
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 14
|
||||
lattice parameter (alat) = 7.0103 a.u.
|
||||
unit-cell volume = 245.3705 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
Exchange-correlation= SLA PZ NOGX NOGC
|
||||
( 1 1 0 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
|
||||
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.495175 0.868793 0.000000 )
|
||||
a(3) = ( 0.495175 0.287729 0.819765 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 -0.569957 -0.403996 )
|
||||
b(2) = ( 0.000000 1.151022 -0.403996 )
|
||||
b(3) = ( 0.000000 0.000000 1.219862 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for As read from file:
|
||||
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
||||
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
||||
Pseudo is Norm-conserving, Zval = 5.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 525 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
As 5.00 74.90000 As( 1.00)
|
||||
|
||||
2 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
|
||||
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
|
||||
|
||||
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
|
||||
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
|
||||
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
|
||||
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
|
||||
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
|
||||
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
|
||||
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
|
||||
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
|
||||
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
|
||||
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
|
||||
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
|
||||
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
|
||||
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
|
||||
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
|
||||
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
|
||||
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
|
||||
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
|
||||
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
|
||||
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
|
||||
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
|
||||
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
|
||||
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
|
||||
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
|
||||
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
|
||||
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
|
||||
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
|
||||
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
|
||||
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
|
||||
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
|
||||
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
|
||||
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
|
||||
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
|
||||
|
||||
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Estimated max dynamical RAM per process > 2.33 MB
|
||||
Message from routine read_rhog:
|
||||
Conversion: Gamma charge to K charge
|
||||
Plus vectors done
|
||||
Search of minus vectors is going to take a while
|
||||
|
||||
The potential is recalculated from file :
|
||||
./pwscf.save/charge-density
|
||||
|
||||
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-09, avg # of iterations = 15.0
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
|
||||
|
||||
-6.1920 5.6800 6.8985 6.8985 8.9227 11.8156 12.3546 12.3547
|
||||
16.9024
|
||||
|
||||
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
|
||||
|
||||
-5.0990 1.3197 5.9948 6.5438 9.8539 11.4141 12.3839 14.1196
|
||||
16.2164
|
||||
|
||||
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.4960 -1.6139 5.6127 6.7629 8.5104 11.5275 13.2248 14.4504
|
||||
18.1451
|
||||
|
||||
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
|
||||
|
||||
-5.5631 2.2924 5.8215 7.9911 9.2266 11.3003 13.2730 14.7434
|
||||
15.6214
|
||||
|
||||
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
|
||||
|
||||
-5.0990 1.3197 5.9948 6.5438 9.8539 11.4141 12.3840 14.1196
|
||||
16.2164
|
||||
|
||||
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
|
||||
|
||||
-4.6904 2.1650 4.1179 5.0681 8.1228 10.8136 14.4748 14.5562
|
||||
17.5845
|
||||
|
||||
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
|
||||
18.1813
|
||||
|
||||
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
|
||||
|
||||
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7158 13.9048
|
||||
16.8116
|
||||
|
||||
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.4960 -1.6139 5.6127 6.7629 8.5104 11.5275 13.2248 14.4503
|
||||
18.1451
|
||||
|
||||
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9240 -0.9093 2.8967 4.8345 8.8610 12.2127 13.7272 16.4487
|
||||
18.1813
|
||||
|
||||
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
|
||||
|
||||
-3.1415 -0.6495 4.3883 4.4534 6.6068 10.3608 16.8447 18.4230
|
||||
19.3543
|
||||
|
||||
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
|
||||
|
||||
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7158 13.9048
|
||||
16.8116
|
||||
|
||||
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
|
||||
|
||||
-5.5631 2.2924 5.8215 7.9911 9.2266 11.3003 13.2730 14.7435
|
||||
15.6214
|
||||
|
||||
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
|
||||
|
||||
-3.8747 -0.5346 3.6325 7.3255 8.6043 12.8743 13.7158 13.9048
|
||||
16.8116
|
||||
|
||||
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
|
||||
|
||||
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7158 13.9049
|
||||
16.8116
|
||||
|
||||
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
|
||||
|
||||
-5.5631 2.2923 5.8215 7.9911 9.2266 11.3003 13.2729 14.7434
|
||||
15.6214
|
||||
|
||||
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
|
||||
|
||||
-5.0990 1.3196 5.9948 6.5438 9.8540 11.4141 12.3839 14.1196
|
||||
16.2164
|
||||
|
||||
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
|
||||
|
||||
-4.6904 2.1651 4.1178 5.0680 8.1228 10.8136 14.4748 14.5562
|
||||
17.5845
|
||||
|
||||
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9240 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
|
||||
18.1813
|
||||
|
||||
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
|
||||
|
||||
-3.8747 -0.5346 3.6325 7.3255 8.6043 12.8743 13.7158 13.9049
|
||||
16.8116
|
||||
|
||||
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
|
||||
|
||||
-4.6904 2.1651 4.1178 5.0681 8.1228 10.8136 14.4748 14.5562
|
||||
17.5845
|
||||
|
||||
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
|
||||
|
||||
-4.9926 1.6288 6.7786 6.7786 7.8803 10.6526 10.6527 13.0173
|
||||
17.5979
|
||||
|
||||
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.9436 0.9067 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
|
||||
18.1883
|
||||
|
||||
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
|
||||
|
||||
-3.1415 -0.6495 4.3883 4.4533 6.6068 10.3608 16.8447 18.4230
|
||||
19.3543
|
||||
|
||||
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9240 -0.9093 2.8967 4.8345 8.8610 12.2127 13.7272 16.4487
|
||||
18.1813
|
||||
|
||||
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.9436 0.9068 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
|
||||
18.1883
|
||||
|
||||
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.9436 0.9067 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
|
||||
18.1883
|
||||
|
||||
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
|
||||
18.1813
|
||||
|
||||
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
|
||||
|
||||
-3.8747 -0.5346 3.6325 7.3255 8.6043 12.8743 13.7158 13.9049
|
||||
16.8116
|
||||
|
||||
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
|
||||
|
||||
-3.1415 -0.6495 4.3883 4.4533 6.6068 10.3608 16.8447 18.4230
|
||||
19.3543
|
||||
|
||||
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
|
||||
|
||||
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
|
||||
18.1813
|
||||
|
||||
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
|
||||
|
||||
-3.4960 -1.6139 5.6127 6.7629 8.5105 11.5275 13.2248 14.4504
|
||||
18.1451
|
||||
|
||||
the Fermi energy is 10.3035 ev
|
||||
(compare with: 10.4540 eV, computed in scf)
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.61s CPU 0.63s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.61s CPU 0.62s WALL ( 1 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
cegterg : 0.56s CPU 0.57s WALL ( 32 calls)
|
||||
|
||||
Called by *egterg:
|
||||
cdiaghg : 0.08s CPU 0.08s WALL ( 513 calls)
|
||||
h_psi : 0.46s CPU 0.47s WALL ( 545 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 481 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.01s CPU 0.01s WALL ( 545 calls)
|
||||
vloc_psi : 0.44s CPU 0.45s WALL ( 545 calls)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 545 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.01s WALL ( 545 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
fftw : 0.39s CPU 0.40s WALL ( 6298 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 64 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.69s CPU 0.98s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:48: 6 22May2020
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,245 @@
|
|||
|
||||
Program PWSCF v.6.5 starts on 22May2020 at 10:48: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
Fft bands division: nmany = 1
|
||||
Reading input from scf1.in
|
||||
Warning: card &CELL ignored
|
||||
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
|
||||
Warning: card PRESS = 0.00 , ignored
|
||||
Warning: card WMASS = 0.00700000 ignored
|
||||
Warning: card / ignored
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 349 349 85 4159 4159 531
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 14
|
||||
lattice parameter (alat) = 7.0103 a.u.
|
||||
unit-cell volume = 245.3705 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
convergence threshold = 1.0E-07
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation= SLA PZ NOGX NOGC
|
||||
( 1 1 0 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
|
||||
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.495175 0.868793 0.000000 )
|
||||
a(3) = ( 0.495175 0.287729 0.819765 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 -0.569957 -0.403996 )
|
||||
b(2) = ( 0.000000 1.151022 -0.403996 )
|
||||
b(3) = ( 0.000000 0.000000 1.219862 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for As read from file:
|
||||
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
||||
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
||||
Pseudo is Norm-conserving, Zval = 5.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 525 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
As 5.00 74.90000 As( 1.00)
|
||||
|
||||
2 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
|
||||
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
|
||||
|
||||
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 2080 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Estimated max dynamical RAM per process > 2.26 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99960, renormalised to 10.00000
|
||||
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.19781575 Ry
|
||||
estimated scf accuracy < 0.23931276 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.39E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.20690866 Ry
|
||||
estimated scf accuracy < 0.01023369 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.02E-04, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.20971495 Ry
|
||||
estimated scf accuracy < 0.00042843 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.28E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.20939892 Ry
|
||||
estimated scf accuracy < 0.00033644 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.36E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.20943254 Ry
|
||||
estimated scf accuracy < 0.00075289 Ry
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.36E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.20950037 Ry
|
||||
estimated scf accuracy < 0.00000209 Ry
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.09E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -24.20950209 Ry
|
||||
estimated scf accuracy < 0.00000062 Ry
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.22E-09, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
|
||||
|
||||
-6.3754 6.8170 6.9481 6.9481 9.7892 10.5113 12.6712 12.6713
|
||||
17.1045
|
||||
|
||||
the Fermi energy is 10.4540 ev
|
||||
|
||||
! total energy = -24.20950208 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
smearing contrib. (-TS) = 0.00028990 Ry
|
||||
internal energy E=F+TS = -24.20979198 Ry
|
||||
|
||||
The total energy is F=E-TS. E is the sum of the following terms:
|
||||
one-electron contribution = 8.54215113 Ry
|
||||
hartree contribution = 1.95045750 Ry
|
||||
xc contribution = -6.81687165 Ry
|
||||
ewald contribution = -27.88552896 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
|
||||
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 8 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 9 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
regterg : 0.02s CPU 0.02s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
|
||||
h_psi : 0.01s CPU 0.02s WALL ( 25 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
vloc_psi : 0.01s CPU 0.01s WALL ( 25 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
fftw : 0.01s CPU 0.02s WALL ( 248 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.08s CPU 0.14s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:48: 5 22May2020
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,35 @@
|
|||
&CONTROL
|
||||
calculation = "nscf" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&CONTROL
|
||||
calculation = "scf" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS gamma
|
||||
|
|
@ -0,0 +1,359 @@
|
|||
|
||||
Program PWSCF v.6.5 starts on 22May2020 at 10:45:36
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
Fft bands division: nmany = 1
|
||||
Reading input from dos2.in
|
||||
Warning: card &CELL ignored
|
||||
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
|
||||
Warning: card PRESS = 0.00 , ignored
|
||||
Warning: card WMASS = 0.00700000 ignored
|
||||
Warning: card / ignored
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
./pwscf.save/
|
||||
Atomic positions from file used, from input discarded
|
||||
|
||||
|
||||
File ./pwscf.update deleted, as requested
|
||||
|
||||
File ./pwscf.md deleted, as requested
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 601 601 183 9193 9193 1571
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 14
|
||||
lattice parameter (alat) = 7.0103 a.u.
|
||||
unit-cell volume = 544.2071 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
Exchange-correlation= SLA PZ NOGX NOGC
|
||||
( 1 1 0 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
|
||||
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.379287 -0.275694 -0.213288 )
|
||||
a(2) = ( 0.502806 0.995280 -0.147282 )
|
||||
a(3) = ( 0.488651 0.166075 0.952828 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 0.615845 -0.348858 -0.255027 )
|
||||
b(2) = ( 0.143876 0.897977 -0.230300 )
|
||||
b(3) = ( 0.160095 0.060712 0.956822 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for As read from file:
|
||||
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
||||
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
||||
Pseudo is Norm-conserving, Zval = 5.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 525 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
As 5.00 74.90000 As( 1.00)
|
||||
|
||||
2 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 As tau( 1) = ( 0.3046372 0.3540930 0.2446296 )
|
||||
2 As tau( 2) = ( -0.3046372 -0.3540930 -0.2446296 )
|
||||
|
||||
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1149770 0.0762289 0.0589368), wk = 0.0625000
|
||||
k( 2) = ( 0.1550007 0.0914070 0.2981424), wk = 0.0625000
|
||||
k( 3) = ( 0.0349296 0.0458728 -0.4194742), wk = 0.0625000
|
||||
k( 4) = ( 0.0749533 0.0610508 -0.1802687), wk = 0.0625000
|
||||
k( 5) = ( 0.1509460 0.3007232 0.0013617), wk = 0.0625000
|
||||
k( 6) = ( 0.1909697 0.3159013 0.2405673), wk = 0.0625000
|
||||
k( 7) = ( 0.0708986 0.2703671 -0.4770494), wk = 0.0625000
|
||||
k( 8) = ( 0.1109223 0.2855451 -0.2378438), wk = 0.0625000
|
||||
k( 9) = ( 0.0430390 -0.3727597 0.1740871), wk = 0.0625000
|
||||
k( 10) = ( 0.0830627 -0.3575816 0.4132926), wk = 0.0625000
|
||||
k( 11) = ( -0.0370084 -0.4031159 -0.3043240), wk = 0.0625000
|
||||
k( 12) = ( 0.0030153 -0.3879378 -0.0651185), wk = 0.0625000
|
||||
k( 13) = ( 0.0790080 -0.1482654 0.1165120), wk = 0.0625000
|
||||
k( 14) = ( 0.1190317 -0.1330873 0.3557175), wk = 0.0625000
|
||||
k( 15) = ( -0.0010394 -0.1786216 -0.3618991), wk = 0.0625000
|
||||
k( 16) = ( 0.0389843 -0.1634435 -0.1226936), wk = 0.0625000
|
||||
k( 17) = ( 0.2689384 -0.0109857 -0.0048199), wk = 0.0625000
|
||||
k( 18) = ( 0.3089621 0.0041924 0.2343857), wk = 0.0625000
|
||||
k( 19) = ( 0.1888910 -0.0413418 -0.4832310), wk = 0.0625000
|
||||
k( 20) = ( 0.2289147 -0.0261637 -0.2440254), wk = 0.0625000
|
||||
k( 21) = ( 0.3049074 0.2135087 -0.0623950), wk = 0.0625000
|
||||
k( 22) = ( 0.3449311 0.2286867 0.1768105), wk = 0.0625000
|
||||
k( 23) = ( 0.2248600 0.1831525 -0.5408061), wk = 0.0625000
|
||||
k( 24) = ( 0.2648837 0.1983306 -0.3016006), wk = 0.0625000
|
||||
k( 25) = ( 0.1970004 -0.4599743 0.1103304), wk = 0.0625000
|
||||
k( 26) = ( 0.2370241 -0.4447962 0.3495359), wk = 0.0625000
|
||||
k( 27) = ( 0.1169530 -0.4903304 -0.3680807), wk = 0.0625000
|
||||
k( 28) = ( 0.1569767 -0.4751523 -0.1288752), wk = 0.0625000
|
||||
k( 29) = ( 0.2329694 -0.2354800 0.0527552), wk = 0.0625000
|
||||
k( 30) = ( 0.2729931 -0.2203019 0.2919608), wk = 0.0625000
|
||||
k( 31) = ( 0.1529220 -0.2658361 -0.4256559), wk = 0.0625000
|
||||
k( 32) = ( 0.1929457 -0.2506580 -0.1864503), wk = 0.0625000
|
||||
|
||||
Dense grid: 9193 G-vectors FFT dimensions: ( 32, 25, 25)
|
||||
|
||||
Estimated max dynamical RAM per process > 4.35 MB
|
||||
Message from routine read_rhog:
|
||||
Conversion: Gamma charge to K charge
|
||||
Plus vectors done
|
||||
Search of minus vectors is going to take a while
|
||||
|
||||
The potential is recalculated from file :
|
||||
./pwscf.save/charge-density
|
||||
|
||||
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-09, avg # of iterations = 24.0
|
||||
|
||||
total cpu time spent up to now is 1.6 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.1150 0.0762 0.0589 ( 1146 PWs) bands (ev):
|
||||
|
||||
-18.7580 -13.1902 -9.4217 -7.7240 -5.3816 -3.1161 -2.4882 -1.6391
|
||||
5.3180
|
||||
|
||||
k = 0.1550 0.0914 0.2981 ( 1151 PWs) bands (ev):
|
||||
|
||||
-17.9244 -15.2945 -8.8834 -7.2052 -4.6818 -3.3777 -2.7241 -1.2447
|
||||
4.5096
|
||||
|
||||
k = 0.0349 0.0459-0.4195 ( 1150 PWs) bands (ev):
|
||||
|
||||
-17.6472 -15.8563 -9.0977 -5.4102 -4.4604 -3.8089 -3.0999 -1.9602
|
||||
3.3417
|
||||
|
||||
k = 0.0750 0.0611-0.1803 ( 1145 PWs) bands (ev):
|
||||
|
||||
-18.6561 -13.8538 -8.7124 -7.3641 -5.2946 -3.0528 -2.3496 -1.9217
|
||||
2.8395
|
||||
|
||||
k = 0.1509 0.3007 0.0014 ( 1148 PWs) bands (ev):
|
||||
|
||||
-18.2666 -14.6255 -9.4175 -6.7396 -4.8958 -3.6437 -2.4586 -1.2440
|
||||
4.7802
|
||||
|
||||
k = 0.1910 0.3159 0.2406 ( 1149 PWs) bands (ev):
|
||||
|
||||
-17.5632 -15.4230 -10.2066 -7.9892 -4.4071 -2.8495 -1.3850 -0.0747
|
||||
5.2894
|
||||
|
||||
k = 0.0709 0.2704-0.4770 ( 1148 PWs) bands (ev):
|
||||
|
||||
-17.0365 -16.2764 -10.2161 -7.0106 -3.9232 -3.5178 -1.7112 0.0070
|
||||
3.9652
|
||||
|
||||
k = 0.1109 0.2855-0.2378 ( 1142 PWs) bands (ev):
|
||||
|
||||
-18.0954 -15.1364 -9.3247 -5.3539 -4.7054 -3.8723 -2.8032 -1.9657
|
||||
3.4949
|
||||
|
||||
k = 0.0430-0.3728 0.1741 ( 1148 PWs) bands (ev):
|
||||
|
||||
-18.0953 -15.1376 -9.3232 -5.3536 -4.7185 -3.8695 -2.7806 -1.9666
|
||||
3.4865
|
||||
|
||||
k = 0.0831-0.3576 0.4133 ( 1149 PWs) bands (ev):
|
||||
|
||||
-17.0379 -16.2746 -10.2170 -7.0100 -3.8888 -3.5524 -1.7113 0.0078
|
||||
3.9698
|
||||
|
||||
k =-0.0370-0.4031-0.3043 ( 1143 PWs) bands (ev):
|
||||
|
||||
-17.5600 -15.4250 -10.2088 -7.9917 -4.4766 -2.8124 -1.3844 -0.0747
|
||||
5.4466
|
||||
|
||||
k = 0.0030-0.3879-0.0651 ( 1143 PWs) bands (ev):
|
||||
|
||||
-18.2644 -14.6272 -9.4193 -6.7411 -4.9542 -3.6461 -2.4195 -1.2419
|
||||
4.7910
|
||||
|
||||
k = 0.0790-0.1483 0.1165 ( 1141 PWs) bands (ev):
|
||||
|
||||
-18.6562 -13.8535 -8.7130 -7.3632 -5.2925 -3.0522 -2.3501 -1.9209
|
||||
2.8433
|
||||
|
||||
k = 0.1190-0.1331 0.3557 ( 1153 PWs) bands (ev):
|
||||
|
||||
-17.6489 -15.8538 -9.1004 -5.4098 -4.4269 -3.8107 -3.1412 -1.9590
|
||||
3.3558
|
||||
|
||||
k =-0.0010-0.1786-0.3619 ( 1150 PWs) bands (ev):
|
||||
|
||||
-17.9215 -15.2971 -8.8856 -7.2069 -4.7516 -3.3787 -2.6740 -1.2437
|
||||
4.5108
|
||||
|
||||
k = 0.0390-0.1634-0.1227 ( 1147 PWs) bands (ev):
|
||||
|
||||
-18.7563 -13.1927 -9.4245 -7.7219 -5.4291 -3.1176 -2.4874 -1.6076
|
||||
5.3200
|
||||
|
||||
k = 0.2689-0.0110-0.0048 ( 1145 PWs) bands (ev):
|
||||
|
||||
-18.7543 -13.1902 -9.4214 -7.7263 -5.4797 -3.1188 -2.4901 -1.6365
|
||||
5.3338
|
||||
|
||||
k = 0.3090 0.0042 0.2344 ( 1153 PWs) bands (ev):
|
||||
|
||||
-17.9220 -15.2931 -8.8841 -7.2060 -4.7401 -3.3802 -2.7497 -1.2441
|
||||
4.5295
|
||||
|
||||
k = 0.1889-0.0413-0.4832 ( 1149 PWs) bands (ev):
|
||||
|
||||
-17.6437 -15.8563 -9.0991 -5.4103 -4.5388 -3.8059 -3.1029 -1.9608
|
||||
3.3444
|
||||
|
||||
k = 0.2289-0.0262-0.2440 ( 1146 PWs) bands (ev):
|
||||
|
||||
-18.6519 -13.8551 -8.7130 -7.3651 -5.4017 -3.0536 -2.3533 -1.9030
|
||||
2.8471
|
||||
|
||||
k = 0.3049 0.2135-0.0624 ( 1150 PWs) bands (ev):
|
||||
|
||||
-18.2642 -14.6240 -9.4178 -6.7408 -4.9572 -3.6450 -2.4866 -1.2437
|
||||
4.7881
|
||||
|
||||
k = 0.3449 0.2287 0.1768 ( 1156 PWs) bands (ev):
|
||||
|
||||
-17.5624 -15.4224 -10.2023 -7.9887 -4.4255 -2.8760 -1.3877 -0.0762
|
||||
5.0391
|
||||
|
||||
k = 0.2249 0.1832-0.5408 ( 1160 PWs) bands (ev):
|
||||
|
||||
-17.0347 -16.2769 -10.2137 -7.0068 -3.9606 -3.5256 -1.7141 0.0056
|
||||
3.9526
|
||||
|
||||
k = 0.2649 0.1983-0.3016 ( 1140 PWs) bands (ev):
|
||||
|
||||
-18.0925 -15.1356 -9.3257 -5.3579 -4.7748 -3.8702 -2.8153 -1.9677
|
||||
3.4942
|
||||
|
||||
k = 0.1970-0.4600 0.1103 ( 1158 PWs) bands (ev):
|
||||
|
||||
-18.0926 -15.1372 -9.3243 -5.3578 -4.7890 -3.8676 -2.7912 -1.9687
|
||||
3.4855
|
||||
|
||||
k = 0.2370-0.4448 0.3495 ( 1158 PWs) bands (ev):
|
||||
|
||||
-17.0363 -16.2749 -10.2146 -7.0062 -3.9289 -3.5568 -1.7140 0.0063
|
||||
3.9567
|
||||
|
||||
k = 0.1170-0.4903-0.3681 ( 1155 PWs) bands (ev):
|
||||
|
||||
-17.5592 -15.4245 -10.2043 -7.9915 -4.4945 -2.8398 -1.3873 -0.0767
|
||||
5.1715
|
||||
|
||||
k = 0.1570-0.4752-0.1289 ( 1142 PWs) bands (ev):
|
||||
|
||||
-18.2618 -14.6257 -9.4197 -6.7422 -5.0139 -3.6480 -2.4475 -1.2414
|
||||
4.7963
|
||||
|
||||
k = 0.2330-0.2355 0.0528 ( 1150 PWs) bands (ev):
|
||||
|
||||
-18.6521 -13.8550 -8.7136 -7.3644 -5.4000 -3.0533 -2.3537 -1.9025
|
||||
2.8505
|
||||
|
||||
k = 0.2730-0.2203 0.2920 ( 1146 PWs) bands (ev):
|
||||
|
||||
-17.6453 -15.8538 -9.1016 -5.4099 -4.5058 -3.8074 -3.1447 -1.9599
|
||||
3.3584
|
||||
|
||||
k = 0.1529-0.2658-0.4257 ( 1156 PWs) bands (ev):
|
||||
|
||||
-17.9192 -15.2959 -8.8864 -7.2079 -4.8081 -3.3823 -2.7001 -1.2432
|
||||
4.5269
|
||||
|
||||
k = 0.1929-0.2507-0.1865 ( 1152 PWs) bands (ev):
|
||||
|
||||
-18.7527 -13.1931 -9.4243 -7.7243 -5.5254 -3.1206 -2.4895 -1.6046
|
||||
5.3312
|
||||
|
||||
the Fermi energy is -3.8927 ev
|
||||
(compare with: 0.8583 eV, computed in scf)
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
|
||||
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
electrons : 1.38s CPU 1.40s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.38s CPU 1.40s WALL ( 1 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
cegterg : 1.29s CPU 1.30s WALL ( 51 calls)
|
||||
|
||||
Called by *egterg:
|
||||
cdiaghg : 0.11s CPU 0.11s WALL ( 800 calls)
|
||||
h_psi : 1.10s CPU 1.11s WALL ( 851 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 768 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.02s CPU 0.02s WALL ( 851 calls)
|
||||
vloc_psi : 1.05s CPU 1.06s WALL ( 851 calls)
|
||||
add_vuspsi : 0.02s CPU 0.02s WALL ( 851 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU 0.02s WALL ( 851 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
fftw : 0.95s CPU 0.96s WALL ( 8064 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 64 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 1.55s CPU 2.48s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:45:38 22May2020
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,35 @@
|
|||
&CONTROL
|
||||
calculation = "nscf" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
&CONTROL
|
||||
calculation = "vc-relax" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
ion_positions = 'from_file'
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS gamma
|
||||
|
|
@ -0,0 +1,417 @@
|
|||
|
||||
Program PWSCF v.6.5 starts on 21May2020 at 14:29:36
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
Fft bands division: nmany = 1
|
||||
Reading input from scf2.in
|
||||
Warning: card &CELL ignored
|
||||
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
|
||||
Warning: card PRESS = 0.00 , ignored
|
||||
Warning: card WMASS = 0.00700000 ignored
|
||||
Warning: card / ignored
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
./pwscf.save/
|
||||
Atomic positions from file used, from input discarded
|
||||
|
||||
|
||||
File ./pwscf.update deleted, as requested
|
||||
|
||||
File ./pwscf.md deleted, as requested
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 601 601 183 9193 9193 1571
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 14
|
||||
lattice parameter (alat) = 7.0103 a.u.
|
||||
unit-cell volume = 544.2071 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
convergence threshold = 1.0E-07
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation= SLA PZ NOGX NOGC
|
||||
( 1 1 0 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
|
||||
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.379287 -0.275694 -0.213288 )
|
||||
a(2) = ( 0.502806 0.995280 -0.147282 )
|
||||
a(3) = ( 0.488651 0.166075 0.952828 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 0.615845 -0.348858 -0.255027 )
|
||||
b(2) = ( 0.143876 0.897977 -0.230300 )
|
||||
b(3) = ( 0.160095 0.060712 0.956822 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for As read from file:
|
||||
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
||||
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
||||
Pseudo is Norm-conserving, Zval = 5.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 525 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
As 5.00 74.90000 As( 1.00)
|
||||
|
||||
2 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 As tau( 1) = ( 0.3046372 0.3540930 0.2446296 )
|
||||
2 As tau( 2) = ( -0.3046372 -0.3540930 -0.2446296 )
|
||||
|
||||
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1149770 0.0762289 0.0589368), wk = 0.0625000
|
||||
k( 2) = ( 0.1550007 0.0914070 0.2981424), wk = 0.0625000
|
||||
k( 3) = ( 0.0349296 0.0458728 -0.4194742), wk = 0.0625000
|
||||
k( 4) = ( 0.0749533 0.0610508 -0.1802687), wk = 0.0625000
|
||||
k( 5) = ( 0.1509460 0.3007232 0.0013617), wk = 0.0625000
|
||||
k( 6) = ( 0.1909697 0.3159013 0.2405673), wk = 0.0625000
|
||||
k( 7) = ( 0.0708986 0.2703671 -0.4770494), wk = 0.0625000
|
||||
k( 8) = ( 0.1109223 0.2855451 -0.2378438), wk = 0.0625000
|
||||
k( 9) = ( 0.0430390 -0.3727597 0.1740871), wk = 0.0625000
|
||||
k( 10) = ( 0.0830627 -0.3575816 0.4132926), wk = 0.0625000
|
||||
k( 11) = ( -0.0370084 -0.4031159 -0.3043240), wk = 0.0625000
|
||||
k( 12) = ( 0.0030153 -0.3879378 -0.0651185), wk = 0.0625000
|
||||
k( 13) = ( 0.0790080 -0.1482654 0.1165120), wk = 0.0625000
|
||||
k( 14) = ( 0.1190317 -0.1330873 0.3557175), wk = 0.0625000
|
||||
k( 15) = ( -0.0010394 -0.1786216 -0.3618991), wk = 0.0625000
|
||||
k( 16) = ( 0.0389843 -0.1634435 -0.1226936), wk = 0.0625000
|
||||
k( 17) = ( 0.2689384 -0.0109857 -0.0048199), wk = 0.0625000
|
||||
k( 18) = ( 0.3089621 0.0041924 0.2343857), wk = 0.0625000
|
||||
k( 19) = ( 0.1888910 -0.0413418 -0.4832310), wk = 0.0625000
|
||||
k( 20) = ( 0.2289147 -0.0261637 -0.2440254), wk = 0.0625000
|
||||
k( 21) = ( 0.3049074 0.2135087 -0.0623950), wk = 0.0625000
|
||||
k( 22) = ( 0.3449311 0.2286867 0.1768105), wk = 0.0625000
|
||||
k( 23) = ( 0.2248600 0.1831525 -0.5408061), wk = 0.0625000
|
||||
k( 24) = ( 0.2648837 0.1983306 -0.3016006), wk = 0.0625000
|
||||
k( 25) = ( 0.1970004 -0.4599743 0.1103304), wk = 0.0625000
|
||||
k( 26) = ( 0.2370241 -0.4447962 0.3495359), wk = 0.0625000
|
||||
k( 27) = ( 0.1169530 -0.4903304 -0.3680807), wk = 0.0625000
|
||||
k( 28) = ( 0.1569767 -0.4751523 -0.1288752), wk = 0.0625000
|
||||
k( 29) = ( 0.2329694 -0.2354800 0.0527552), wk = 0.0625000
|
||||
k( 30) = ( 0.2729931 -0.2203019 0.2919608), wk = 0.0625000
|
||||
k( 31) = ( 0.1529220 -0.2658361 -0.4256559), wk = 0.0625000
|
||||
k( 32) = ( 0.1929457 -0.2506580 -0.1864503), wk = 0.0625000
|
||||
|
||||
Dense grid: 9193 G-vectors FFT dimensions: ( 32, 25, 25)
|
||||
|
||||
Estimated max dynamical RAM per process > 11.93 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99960, renormalised to 10.00000
|
||||
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 5.1
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.42E-05, avg # of iterations = 3.3
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
total energy = -25.38551090 Ry
|
||||
estimated scf accuracy < 0.00956235 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.56E-05, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 1.1 secs
|
||||
|
||||
total energy = -25.38549486 Ry
|
||||
estimated scf accuracy < 0.00066410 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.64E-06, avg # of iterations = 2.3
|
||||
|
||||
total cpu time spent up to now is 1.4 secs
|
||||
|
||||
total energy = -25.38552041 Ry
|
||||
estimated scf accuracy < 0.00000411 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.11E-08, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 1.7 secs
|
||||
|
||||
total energy = -25.38552768 Ry
|
||||
estimated scf accuracy < 0.00000097 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.70E-09, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.1150 0.0762 0.0589 ( 1146 PWs) bands (ev):
|
||||
|
||||
-11.5009 -5.8820 -2.3611 -1.0243 -0.6346 3.1982 3.3040 4.0998
|
||||
4.8354
|
||||
|
||||
k = 0.1550 0.0914 0.2981 ( 1151 PWs) bands (ev):
|
||||
|
||||
-10.7237 -7.7919 -2.1799 -0.2864 -0.2263 1.9317 2.5171 5.7169
|
||||
6.2803
|
||||
|
||||
k = 0.0349 0.0459-0.4195 ( 1150 PWs) bands (ev):
|
||||
|
||||
-10.4395 -8.4120 -2.4565 -0.1757 1.4635 1.5794 3.1951 4.4601
|
||||
6.6579
|
||||
|
||||
k = 0.0750 0.0611-0.1803 ( 1145 PWs) bands (ev):
|
||||
|
||||
-11.3832 -6.6232 -1.7854 -1.0086 -0.1866 2.8445 3.9492 4.4524
|
||||
5.1422
|
||||
|
||||
k = 0.1509 0.3007 0.0014 ( 1148 PWs) bands (ev):
|
||||
|
||||
-10.8404 -7.7543 -2.0685 -0.3562 0.0822 1.9160 2.8441 5.5472
|
||||
6.0485
|
||||
|
||||
k = 0.1910 0.3159 0.2406 ( 1149 PWs) bands (ev):
|
||||
|
||||
-10.2363 -8.0192 -3.4457 -1.7476 0.0989 1.8343 5.4015 6.5294
|
||||
7.4759
|
||||
|
||||
k = 0.0709 0.2704-0.4770 ( 1148 PWs) bands (ev):
|
||||
|
||||
-9.5029 -9.1396 -3.6300 -0.5800 0.6294 0.9385 5.6773 6.3287
|
||||
7.4783
|
||||
|
||||
k = 0.1109 0.2855-0.2378 ( 1142 PWs) bands (ev):
|
||||
|
||||
-10.5950 -8.3223 -2.2985 -0.1633 1.3897 2.0054 3.0350 4.6696
|
||||
6.1523
|
||||
|
||||
k = 0.0430-0.3728 0.1741 ( 1148 PWs) bands (ev):
|
||||
|
||||
-10.5904 -8.3341 -2.2856 -0.2798 1.5949 2.0040 3.0407 4.6646
|
||||
6.6069
|
||||
|
||||
k = 0.0831-0.3576 0.4133 ( 1149 PWs) bands (ev):
|
||||
|
||||
-9.5078 -9.1350 -3.6312 -0.5789 0.7326 0.8469 5.6711 6.3259
|
||||
7.4748
|
||||
|
||||
k =-0.0370-0.4031-0.3043 ( 1143 PWs) bands (ev):
|
||||
|
||||
-10.2168 -8.0312 -3.4606 -1.7610 -0.2741 2.0251 5.4465 6.9566
|
||||
7.4669
|
||||
|
||||
k = 0.0030-0.3879-0.0651 ( 1143 PWs) bands (ev):
|
||||
|
||||
-10.8246 -7.7680 -2.0823 -0.7130 0.0706 2.1707 2.8687 5.8382
|
||||
6.9194
|
||||
|
||||
k = 0.0790-0.1483 0.1165 ( 1141 PWs) bands (ev):
|
||||
|
||||
-11.3833 -6.6250 -1.7849 -1.0058 -0.1827 2.8744 3.9462 4.4535
|
||||
5.1371
|
||||
|
||||
k = 0.1190-0.1331 0.3557 ( 1153 PWs) bands (ev):
|
||||
|
||||
-10.4462 -8.3998 -2.4705 -0.0272 1.3699 1.4708 3.1928 4.4600
|
||||
6.2506
|
||||
|
||||
k =-0.0010-0.1786-0.3619 ( 1150 PWs) bands (ev):
|
||||
|
||||
-10.7069 -7.8064 -2.1946 -0.6310 -0.2601 2.1829 2.5434 6.1521
|
||||
6.9795
|
||||
|
||||
k = 0.0390-0.1634-0.1227 ( 1147 PWs) bands (ev):
|
||||
|
||||
-11.4897 -5.8969 -2.3816 -1.2824 -0.6241 3.2837 3.4297 4.1040
|
||||
5.5740
|
||||
|
||||
k = 0.2689-0.0110-0.0048 ( 1145 PWs) bands (ev):
|
||||
|
||||
-11.4775 -5.8817 -2.3591 -1.5223 -0.6497 3.2429 3.2887 4.0822
|
||||
6.5118
|
||||
|
||||
k = 0.3090 0.0042 0.2344 ( 1153 PWs) bands (ev):
|
||||
|
||||
-10.7088 -7.7823 -2.1851 -0.5738 -0.2553 1.7691 2.5223 6.1190
|
||||
6.7528
|
||||
|
||||
k = 0.1889-0.0413-0.4832 ( 1149 PWs) bands (ev):
|
||||
|
||||
-10.4194 -8.4103 -2.4649 -0.5556 1.4469 1.5687 3.2093 4.4640
|
||||
7.3009
|
||||
|
||||
k = 0.2289-0.0262-0.2440 ( 1146 PWs) bands (ev):
|
||||
|
||||
-11.3571 -6.6300 -1.7894 -1.5239 -0.1943 2.9296 3.9445 4.4297
|
||||
7.1913
|
||||
|
||||
k = 0.3049 0.2135-0.0624 ( 1150 PWs) bands (ev):
|
||||
|
||||
-10.8255 -7.7430 -2.0733 -0.6698 0.0769 1.7243 2.8493 5.8144
|
||||
6.6895
|
||||
|
||||
k = 0.3449 0.2287 0.1768 ( 1156 PWs) bands (ev):
|
||||
|
||||
-10.2315 -8.0134 -3.4154 -1.7483 0.0114 1.7067 5.3948 6.5967
|
||||
6.8119
|
||||
|
||||
k = 0.2249 0.1832-0.5408 ( 1160 PWs) bands (ev):
|
||||
|
||||
-9.4870 -9.1452 -3.6173 -0.5553 0.4588 0.8806 5.6618 6.2579
|
||||
7.4790
|
||||
|
||||
k = 0.2649 0.1983-0.3016 ( 1140 PWs) bands (ev):
|
||||
|
||||
-10.5758 -8.3181 -2.3069 -0.5402 1.2843 2.0053 3.0455 4.6738
|
||||
7.2598
|
||||
|
||||
k = 0.1970-0.4600 0.1103 ( 1158 PWs) bands (ev):
|
||||
|
||||
-10.5715 -8.3301 -2.2937 -0.6558 1.5335 2.0064 3.0516 4.6619
|
||||
7.3922
|
||||
|
||||
k = 0.2370-0.4448 0.3495 ( 1158 PWs) bands (ev):
|
||||
|
||||
-9.4922 -9.1401 -3.6186 -0.5541 0.5031 0.8496 5.6546 6.2710
|
||||
7.4720
|
||||
|
||||
k = 0.1170-0.4903-0.3681 ( 1155 PWs) bands (ev):
|
||||
|
||||
-10.2120 -8.0255 -3.4306 -1.7598 -0.3491 1.8769 5.4184 7.1092
|
||||
7.2928
|
||||
|
||||
k = 0.1570-0.4752-0.1289 ( 1142 PWs) bands (ev):
|
||||
|
||||
-10.8094 -7.7570 -2.0866 -0.9765 0.0652 1.9559 2.8643 5.8574
|
||||
7.9386
|
||||
|
||||
k = 0.2330-0.2355 0.0528 ( 1150 PWs) bands (ev):
|
||||
|
||||
-11.3574 -6.6320 -1.7882 -1.5230 -0.1904 2.9621 3.9413 4.4306
|
||||
7.1887
|
||||
|
||||
k = 0.2730-0.2203 0.2920 ( 1146 PWs) bands (ev):
|
||||
|
||||
-10.4261 -8.3981 -2.4789 -0.4199 1.3084 1.4705 3.2055 4.4747
|
||||
7.2018
|
||||
|
||||
k = 0.1529-0.2658-0.4257 ( 1156 PWs) bands (ev):
|
||||
|
||||
-10.6919 -7.7971 -2.1995 -0.8882 -0.2672 1.9928 2.5435 6.1756
|
||||
7.9279
|
||||
|
||||
k = 0.1929-0.2507-0.1865 ( 1152 PWs) bands (ev):
|
||||
|
||||
-11.4662 -5.8969 -2.3797 -1.7228 -0.6394 3.2661 3.4546 4.0846
|
||||
7.8925
|
||||
|
||||
the Fermi energy is 1.4166 ev
|
||||
|
||||
! total energy = -25.38552780 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
smearing contrib. (-TS) = -0.00000152 Ry
|
||||
internal energy E=F+TS = -25.38552628 Ry
|
||||
|
||||
The total energy is F=E-TS. E is the sum of the following terms:
|
||||
one-electron contribution = -5.93230640 Ry
|
||||
hartree contribution = 5.29205959 Ry
|
||||
xc contribution = -5.99919698 Ry
|
||||
ewald contribution = -18.74608250 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
|
||||
init_run : 0.13s CPU 0.13s WALL ( 1 calls)
|
||||
electrons : 1.69s CPU 1.74s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.41s CPU 1.43s WALL ( 6 calls)
|
||||
sum_band : 0.27s CPU 0.27s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU 0.04s WALL ( 416 calls)
|
||||
cegterg : 1.37s CPU 1.39s WALL ( 192 calls)
|
||||
|
||||
Called by *egterg:
|
||||
cdiaghg : 0.08s CPU 0.08s WALL ( 708 calls)
|
||||
h_psi : 1.25s CPU 1.27s WALL ( 772 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 548 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.02s CPU 0.02s WALL ( 772 calls)
|
||||
vloc_psi : 1.20s CPU 1.22s WALL ( 772 calls)
|
||||
add_vuspsi : 0.02s CPU 0.02s WALL ( 772 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU 0.02s WALL ( 772 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 18 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
fftw : 1.29s CPU 1.31s WALL ( 11022 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 1.92s CPU 3.09s WALL
|
||||
|
||||
|
||||
This run was terminated on: 14:29:39 21May2020
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,38 @@
|
|||
&CONTROL
|
||||
calculation = "scf" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
ion_positions = 'from_file'
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
&CONTROL
|
||||
calculation = "vc-relax" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
ion_positions = 'from_file'
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.pz-bhs.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS gamma
|
||||
|
|
@ -16,14 +16,32 @@ else
|
|||
unset PARA_POSTFIX
|
||||
fi
|
||||
|
||||
if test "$1" = "plugin-pw2casino_1.in" ; then
|
||||
if [[ "$1" == "1" ]]
|
||||
then
|
||||
echo "Running PW ..."
|
||||
# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4
|
||||
if [[ -e CRASH ]]
|
||||
then
|
||||
cat $3
|
||||
fi
|
||||
elif [[ "$1" == "2" ]]
|
||||
then
|
||||
echo "Running PW ..."
|
||||
# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4
|
||||
if [[ -e CRASH ]]
|
||||
then
|
||||
cat $3
|
||||
fi
|
||||
elif [[ "$1" = "plugin-pw2casino_1.in" ]] || [[ "$1" = "plugin-pw2casino_2.in" ]]
|
||||
then
|
||||
export PARA_POSTFIX="$PARA_POSTFIX --pw2casino"
|
||||
# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3
|
||||
else
|
||||
# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3
|
||||
fi
|
||||
if test "$1" = "plugin-pw2casino_2.in" ; then
|
||||
export PARA_POSTFIX="$PARA_POSTFIX --pw2casino"
|
||||
fi
|
||||
|
||||
# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3"
|
||||
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_POSTFIX} -input $1 > $2 2> $3
|
||||
|
||||
rm -f input_tmp.in
|
||||
|
|
|
|||
Loading…
Reference in New Issue