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Program PWSCF v.7.1 starts on 29Jul2022 at 16:44:59
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 4 processors
MPI processes distributed on 1 nodes
937 MiB available memory on the printing compute node when the environment starts
Reading input from vc-relax_twochem.in
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) = 4
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 82
Max 41 41 16 366 366 83
Sum 163 163 61 1459 1459 331
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/giovanni/test/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2600000 0.2600000 0.2600000 )
number of k points= 30 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0468750
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0468750
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
k( 11) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 12) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0468750
k( 13) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0468750
k( 14) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0468750
k( 15) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0468750
k( 16) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0468750
k( 17) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750
k( 18) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0468750
k( 19) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750
k( 20) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0937500
k( 21) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0937500
k( 22) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0937500
k( 23) = ( 0.1250000 -0.3750000 0.6250000), wk = 0.0937500
k( 24) = ( -0.1250000 0.3750000 0.6250000), wk = 0.0937500
k( 25) = ( -0.6250000 0.1250000 0.3750000), wk = 0.0937500
k( 26) = ( -0.8750000 0.1250000 0.1250000), wk = 0.0468750
k( 27) = ( -0.1250000 -0.8750000 -0.1250000), wk = 0.0468750
k( 28) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250
k( 29) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0468750
k( 30) = ( 0.3750000 0.3750000 1.1250000), wk = 0.0468750
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.52 MB
Estimated total dynamical RAM > 2.10 MB
---------------------------------2CHEM----------------------------------
You are performing a constrained density-functional perturbation theory
employing two chemical potentials, one for electrons and one for holes.
Please refer to:
Giovanni Marini, Matteo Calandra
Lattice dynamics of photoexcited insulators
constrained density-functional perturbation theory
Phys. Rev. B 104, 144103 (2021)
doi:10.1103/PhysRevB.104.144103
The conduction manifold is constituted by 4 bands
0.1000 electrons are placed in the conduction manifold
---------------------------------2CHEM----------------------------------
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.23E-04, avg # of iterations = 1.6
total cpu time spent up to now is 0.1 secs
total energy = -15.79321427 Ry
estimated scf accuracy < 0.05263589 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79631776 Ry
estimated scf accuracy < 0.00173498 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-05, avg # of iterations = 3.7
total cpu time spent up to now is 0.1 secs
total energy = -15.79640294 Ry
estimated scf accuracy < 0.00005166 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.46E-07, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5349 4.5429 5.7236 6.3258 8.8194 9.1434 9.4613 11.0486
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4796 1.4913 3.8322 5.6568 9.0260 9.8165 10.3640 12.5334
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2301 -0.6650 3.8218 4.8071 8.5455 9.8381 10.4446 13.5975
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0051 2.9885 4.7829 5.1429 8.4339 10.0863 10.7441 11.0907
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.9421 1.3189 3.3982 4.0944 7.6544 9.0955 12.3041 12.6714
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.2098 -0.7455 2.2052 3.1108 8.5151 10.6933 11.6609 13.7149
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.5695 0.6544 2.7467 4.1389 9.0658 9.7288 11.4728 12.1829
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.4203 -0.5743 2.6087 3.5851 7.2097 8.1093 14.5581 14.7412
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0055 0.1682 4.8993 5.4200 8.0042 9.5192 10.1283 14.0491
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7032 -0.5467 2.1061 4.4355 8.1985 11.6647 11.8301 13.2052
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.5398 4.9574 5.7635 5.7635 8.6992 9.3374 9.3374 11.1292
k = 0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4952 1.5890 4.0407 5.2324 9.0014 10.0454 10.2894 12.5217
k =-0.3750-0.3750-0.1250 ( 187 PWs) bands (ev):
-4.5195 1.8462 3.7748 5.2946 8.9295 9.9663 10.0252 12.6623
k =-0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2275 -0.6852 4.1727 4.4502 8.4330 9.7365 10.7487 13.7815
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.4046 -0.2477 3.8222 4.5377 8.3923 9.7246 10.3117 13.7172
k =-0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9995 2.8873 4.7267 5.3572 8.3627 9.9032 10.9963 11.2113
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-5.0152 3.2894 4.7695 4.8160 8.3680 10.0725 10.7170 11.0616
k = 0.6250 0.1250 0.1250 ( 186 PWs) bands (ev):
-3.9692 1.5188 3.4176 3.8729 7.5445 9.2438 12.2809 12.5055
k =-0.1250 0.6250-0.1250 ( 186 PWs) bands (ev):
-3.9293 1.1985 3.7885 3.8489 7.4971 9.1952 12.3843 12.8433
k =-0.1250-0.6250 0.8750 ( 189 PWs) bands (ev):
-2.2242 -0.6910 2.0433 3.2233 8.7524 10.4423 11.5027 13.7861
k = 0.1250 0.6250 0.8750 ( 189 PWs) bands (ev):
-2.3646 -0.4261 2.0459 3.0927 8.5382 10.5969 11.5800 13.8779
k =-0.8750-0.1250 0.6250 ( 189 PWs) bands (ev):
-2.1650 -0.7816 1.9530 3.3651 8.7226 10.4378 11.7095 13.6981
k = 0.1250-0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4786 0.2945 2.7388 4.4768 9.1156 10.0402 11.2512 12.1216
k =-0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.5158 0.3909 2.9637 4.1182 9.2955 9.7172 11.2347 12.4202
k =-0.6250 0.1250 0.3750 ( 188 PWs) bands (ev):
-3.4785 0.2532 2.9050 4.3328 9.0217 9.9688 11.3314 12.4852
k =-0.8750 0.1250 0.1250 ( 192 PWs) bands (ev):
-2.4093 -0.6184 2.8601 3.3830 6.9983 8.3000 14.7147 14.8558
k =-0.1250-0.8750-0.1250 ( 192 PWs) bands (ev):
-2.4839 -0.4581 2.7428 3.3906 7.0215 8.3047 14.5385 14.6463
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-4.0909 0.5088 5.0228 5.0228 7.9008 9.6469 9.6469 13.9140
k =-0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.8856 -0.1109 2.0660 4.1932 7.9909 11.6460 11.7605 13.4518
k = 0.3750 0.3750 1.1250 ( 184 PWs) bands (ev):
-2.7730 -0.4454 2.3127 4.1637 7.9808 11.8540 12.1054 13.2144
the Fermi energy is 5.7469 ev
the conduction Fermi energy is 7.1239 ev
! total energy = -15.79640752 Ry
estimated scf accuracy < 0.00000045 Ry
smearing contrib. (-TS) = -0.00069564 Ry
internal energy E=F+TS = -15.79571187 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.85043678 Ry
hartree contribution = 1.04222178 Ry
xc contribution = -4.79555149 Ry
ewald contribution = -16.89281894 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01963105 0.01963105 0.01963105
atom 2 type 1 force = -0.01963105 -0.01963105 -0.01963105
Total force = 0.048086 Total SCF correction = 0.000295
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -37.31
-0.00025360 -0.00017396 -0.00017396 -37.31 -25.59 -25.59
-0.00017396 -0.00025360 -0.00017396 -25.59 -37.31 -25.59
-0.00017396 -0.00017396 -0.00025360 -25.59 -25.59 -37.31
BFGS Geometry Optimization
Energy error = 0.0E+00 Ry
Gradient error = 2.0E-02 Ry/Bohr
Cell gradient error = 3.7E+01 kbar
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -15.7964075156 Ry
new trust radius = 0.0340019802 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 260.27285 a.u.^3 ( 38.56846 Ang^3 )
density = 2.41845 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.499004445 -0.000000000 0.499004445
-0.004348923 0.494655522 0.494655522
-0.499004445 0.499004445 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0018956709 0.0018956709 0.0018956709
Si 0.2541944807 0.2541944807 0.2541944807
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 7.84544, renormalised to 8.00000
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.6
total cpu time spent up to now is 0.2 secs
total energy = -15.79974108 Ry
estimated scf accuracy < 0.00036135 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.52E-06, avg # of iterations = 2.1
total cpu time spent up to now is 0.2 secs
total energy = -15.80002946 Ry
estimated scf accuracy < 0.00012070 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.80002522 Ry
estimated scf accuracy < 0.00001804 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-07, avg # of iterations = 1.7
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k =-0.1247 0.1258 0.1258 ( 172 PWs) bands (ev):
-5.4639 4.7676 6.0067 6.3919 9.1432 9.4734 9.5450 11.4153
k =-0.3763 0.3752-0.1258 ( 187 PWs) bands (ev):
-4.4075 1.6995 4.0179 5.7642 9.3670 10.1543 10.4916 12.8562
k = 0.3785-0.3730 0.6290 ( 182 PWs) bands (ev):
-3.1514 -0.5059 4.0683 4.9293 8.8118 10.0808 10.6739 13.8019
k = 0.1269-0.1236 0.3774 ( 180 PWs) bands (ev):
-4.9244 3.1720 5.0413 5.2791 8.6465 10.3131 11.0591 11.2614
k =-0.1225 0.6290 0.1280 ( 186 PWs) bands (ev):
-3.8428 1.4959 3.5907 4.2408 7.8419 9.2869 12.5883 12.9405
k = 0.6323-0.1192 0.8828 ( 189 PWs) bands (ev):
-2.0993 -0.5309 2.2596 3.2759 8.7140 10.9837 11.9675 13.9087
k = 0.3807 0.1302 0.6312 ( 188 PWs) bands (ev):
-3.3884 0.6970 2.9139 4.3248 9.2461 9.9443 11.6789 12.3990
k =-0.1291-0.8806 0.1214 ( 192 PWs) bands (ev):
-2.2947 -0.4143 2.7562 3.7386 7.3980 8.2778 14.8277 15.1174
k =-0.3741 0.3774 0.3774 ( 183 PWs) bands (ev):
-3.9283 0.3289 5.1947 5.5058 8.3116 9.9149 10.1300 14.3098
k = 0.3807-0.3708 1.1322 ( 184 PWs) bands (ev):
-2.6359 -0.3353 2.2647 4.5761 8.4047 11.9326 12.1717 13.4252
k = 0.1269 0.1269 0.1269 ( 172 PWs) bands (ev):
-5.4598 5.1109 6.0070 6.0070 8.9494 9.5034 9.5034 11.5521
k = 0.3785 0.3785-0.1225 ( 187 PWs) bands (ev):
-4.3970 1.7253 4.2030 5.5153 9.2668 10.3309 10.3365 12.7408
k =-0.3796-0.3796-0.1291 ( 187 PWs) bands (ev):
-4.3884 1.9480 3.9448 5.5149 9.1341 10.1570 10.2738 12.9083
k =-0.3763-0.3763 0.6257 ( 182 PWs) bands (ev):
-3.1548 -0.4998 4.2555 4.7032 8.6952 10.1078 10.8057 14.1772
k = 0.3818 0.3818 0.6323 ( 182 PWs) bands (ev):
-3.1523 -0.2733 3.9930 4.6942 8.5751 9.9091 10.5262 13.9909
k =-0.1247-0.1247 0.3763 ( 180 PWs) bands (ev):
-4.9276 3.1445 4.9497 5.3709 8.6359 10.4069 11.1186 11.4074
k = 0.1280 0.1280 0.3785 ( 180 PWs) bands (ev):
-4.9162 3.4238 4.9443 5.0752 8.5665 10.2444 10.9839 11.2801
k = 0.6301 0.1291 0.1291 ( 186 PWs) bands (ev):
-3.8367 1.6225 3.6472 4.0221 7.7212 9.4102 12.4837 12.7925
k =-0.1236 0.6279-0.1236 ( 186 PWs) bands (ev):
-3.8477 1.4692 3.8071 4.0278 7.7243 9.4845 12.7458 13.0280
k =-0.1247-0.6257 0.8773 ( 189 PWs) bands (ev):
-2.0901 -0.5374 2.1627 3.3851 8.9617 10.6227 11.7275 14.2346
k = 0.1324 0.6334 0.8839 ( 189 PWs) bands (ev):
-2.1105 -0.4225 2.1809 3.2485 8.7133 10.8571 11.7838 14.2157
k =-0.8784-0.1269 0.6246 ( 189 PWs) bands (ev):
-2.0919 -0.5611 2.1375 3.4375 8.9781 10.6321 12.0169 13.9100
k = 0.1269-0.3741 0.6279 ( 188 PWs) bands (ev):
-3.4018 0.4882 2.9579 4.5486 9.4686 10.2132 11.4686 12.4383
k =-0.1214 0.3796 0.6301 ( 188 PWs) bands (ev):
-3.3926 0.5193 3.0876 4.3601 9.4673 9.9741 11.4235 12.6440
k =-0.6268 0.1247 0.3752 ( 188 PWs) bands (ev):
-3.4057 0.4938 3.0141 4.4709 9.2687 10.2090 11.7344 12.7103
k =-0.8795 0.1225 0.1225 ( 192 PWs) bands (ev):
-2.3002 -0.4093 2.9385 3.5369 7.1770 8.5485 15.1129 15.1167
k =-0.1302-0.8817-0.1302 ( 192 PWs) bands (ev):
-2.2974 -0.3723 2.8994 3.5346 7.1855 8.5109 14.8106 14.8538
k = 0.3807 0.3807 0.3807 ( 183 PWs) bands (ev):
-3.9086 0.5612 5.1908 5.1908 8.0819 9.8689 9.8689 14.1393
k =-0.3741-0.3741 1.1289 ( 184 PWs) bands (ev):
-2.6387 -0.1291 2.2168 4.3650 8.1799 11.8403 11.9609 13.7897
k = 0.3840 0.3840 1.1355 ( 184 PWs) bands (ev):
-2.6311 -0.2994 2.3888 4.3692 8.2017 12.1581 12.2363 13.6356
the Fermi energy is 5.9674 ev
the conduction Fermi energy is 7.3048 ev
! total energy = -15.80002764 Ry
estimated scf accuracy < 0.00000037 Ry
smearing contrib. (-TS) = -0.00051263 Ry
internal energy E=F+TS = -15.79951501 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.00219466 Ry
hartree contribution = 1.02367839 Ry
xc contribution = -4.81596392 Ry
ewald contribution = -17.00942414 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00973468 0.00973468 0.00973468
atom 2 type 1 force = -0.00973468 -0.00973468 -0.00973468
Total force = 0.023845 Total SCF correction = 0.000102
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -20.91
-0.00014212 -0.00006667 -0.00006667 -20.91 -9.81 -9.81
-0.00006667 -0.00014212 -0.00006667 -9.81 -20.91 -9.81
-0.00006667 -0.00006667 -0.00014212 -9.81 -9.81 -20.91
Energy error = 3.6E-03 Ry
Gradient error = 9.7E-03 Ry/Bohr
Cell gradient error = 2.1E+01 kbar
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -15.7964075156 Ry
enthalpy new = -15.8000276385 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0319412060 bohr
new conv_thr = 0.0000000973 Ry
new unit-cell volume = 254.88365 a.u.^3 ( 37.76986 Ang^3 )
density = 2.46958 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.497206975 0.000000000 0.497206975
-0.007619919 0.489587056 0.489587056
-0.497206975 0.497206975 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0036532217 0.0036532217 0.0036532217
Si 0.2489508683 0.2489508683 0.2489508683
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 7.83087, renormalised to 8.00000
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.7
total cpu time spent up to now is 0.3 secs
total energy = -15.80053084 Ry
estimated scf accuracy < 0.00030294 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.79E-06, avg # of iterations = 2.3
total cpu time spent up to now is 0.3 secs
total energy = -15.80086395 Ry
estimated scf accuracy < 0.00014092 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -15.80085462 Ry
estimated scf accuracy < 0.00002689 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.36E-07, avg # of iterations = 1.9
total cpu time spent up to now is 0.4 secs
total energy = -15.80085850 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 5 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-08, avg # of iterations = 1.9
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1247 0.1267 0.1267 ( 172 PWs) bands (ev):
-5.3893 5.0094 6.3135 6.4829 9.3904 9.6623 9.8986 11.8477
k =-0.3781 0.3761-0.1267 ( 187 PWs) bands (ev):
-4.3273 1.9204 4.2123 5.9133 9.6568 10.5405 10.6685 13.1957
k = 0.3820-0.3722 0.6334 ( 182 PWs) bands (ev):
-3.0618 -0.3366 4.3190 5.0849 9.0671 10.3340 10.9574 14.0533
k = 0.1287-0.1227 0.3801 ( 180 PWs) bands (ev):
-4.8395 3.3725 5.3086 5.4403 8.8706 10.5795 11.3383 11.5272
k =-0.1208 0.6334 0.1306 ( 186 PWs) bands (ev):
-3.7390 1.6887 3.7970 4.4094 8.0444 9.5005 12.9128 13.2344
k = 0.6394-0.1149 0.8908 ( 189 PWs) bands (ev):
-1.9855 -0.2971 2.3309 3.4587 8.9431 11.2423 12.3129 14.1552
k = 0.3860 0.1346 0.6374 ( 188 PWs) bands (ev):
-3.2125 0.7654 3.0983 4.5320 9.4637 10.1957 11.9031 12.6620
k =-0.1326-0.8868 0.1188 ( 192 PWs) bands (ev):
-2.1673 -0.2353 2.9193 3.9134 7.5919 8.4771 15.1438 15.4996
k =-0.3741 0.3801 0.3801 ( 183 PWs) bands (ev):
-3.8423 0.5014 5.5091 5.6161 8.6348 10.1685 10.3194 14.5958
k = 0.3860-0.3682 1.1402 ( 184 PWs) bands (ev):
-2.5543 -0.1151 2.4298 4.7450 8.6108 12.2371 12.5147 13.6835
k = 0.1287 0.1287 0.1287 ( 172 PWs) bands (ev):
-5.3779 5.2630 6.2745 6.2745 9.2457 9.7009 9.7009 12.0065
k = 0.3820 0.3820-0.1208 ( 187 PWs) bands (ev):
-4.2958 1.8819 4.3738 5.8188 9.5652 10.4100 10.6486 13.0031
k =-0.3840-0.3840-0.1326 ( 187 PWs) bands (ev):
-4.2597 2.0648 4.1374 5.7588 9.3874 10.3821 10.5543 13.1768
k =-0.3781-0.3781 0.6275 ( 182 PWs) bands (ev):
-3.0697 -0.3080 4.3632 4.9732 8.9826 10.4700 10.8976 14.5859
k = 0.3880 0.3880 0.6394 ( 182 PWs) bands (ev):
-2.9051 -0.2800 4.1891 4.8781 8.8005 10.1352 10.7721 14.2827
k =-0.1247-0.1247 0.3781 ( 180 PWs) bands (ev):
-4.8499 3.4179 5.1923 5.4182 8.9108 10.9124 11.2801 11.6277
k = 0.1306 0.1306 0.3820 ( 180 PWs) bands (ev):
-4.8163 3.5685 5.1441 5.3540 8.7978 10.4617 11.2846 11.5182
k = 0.6354 0.1326 0.1326 ( 186 PWs) bands (ev):
-3.7049 1.7482 3.8888 4.1959 7.9269 9.5936 12.7410 13.1174
k =-0.1227 0.6315-0.1227 ( 186 PWs) bands (ev):
-3.7581 1.7544 3.8503 4.2271 7.9712 9.7583 13.1362 13.2467
k =-0.1247-0.6275 0.8809 ( 189 PWs) bands (ev):
-1.9575 -0.3579 2.2929 3.5656 9.1777 10.8412 11.9971 14.6556
k = 0.1385 0.6413 0.8927 ( 189 PWs) bands (ev):
-1.8576 -0.3939 2.3312 3.4223 8.9219 11.1248 12.0264 14.5682
k =-0.8829-0.1287 0.6256 ( 189 PWs) bands (ev):
-2.0059 -0.3293 2.3305 3.5338 9.2275 10.8620 12.3413 14.1722
k = 0.1287-0.3741 0.6315 ( 188 PWs) bands (ev):
-3.3144 0.6935 3.1870 4.6501 9.7769 10.4440 11.7212 12.7927
k =-0.1188 0.3840 0.6354 ( 188 PWs) bands (ev):
-3.2672 0.6684 3.2269 4.6166 9.6539 10.2624 11.6544 12.8939
k =-0.6295 0.1247 0.3761 ( 188 PWs) bands (ev):
-3.3214 0.7437 3.1330 4.6406 9.5382 10.4368 12.1333 12.9899
k =-0.8848 0.1208 0.1208 ( 192 PWs) bands (ev):
-2.1863 -0.1870 3.0391 3.7126 7.3819 8.7938 15.4022 15.5286
k =-0.1346-0.8888-0.1346 ( 192 PWs) bands (ev):
-2.1157 -0.2611 3.0714 3.7018 7.3770 8.7251 15.1225 15.1262
k = 0.3860 0.3860 0.3860 ( 183 PWs) bands (ev):
-3.7333 0.6303 5.3872 5.3872 8.3179 10.1195 10.1195 14.3995
k =-0.3741-0.3741 1.1343 ( 184 PWs) bands (ev):
-2.3957 -0.1212 2.3831 4.5602 8.3994 12.0849 12.1999 14.0802
k = 0.3919 0.3919 1.1461 ( 184 PWs) bands (ev):
-2.4894 -0.1328 2.4832 4.5939 8.4482 12.4005 12.4435 14.0948
the Fermi energy is 6.2508 ev
the conduction Fermi energy is 7.5005 ev
! total energy = -15.80085860 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = -0.00048859 Ry
internal energy E=F+TS = -15.80037002 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.15908373 Ry
hartree contribution = 1.00779598 Ry
xc contribution = -4.83946531 Ry
ewald contribution = -17.12778442 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00320964 -0.00320964 -0.00320964
atom 2 type 1 force = 0.00320964 0.00320964 0.00320964
Total force = 0.007862 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.01
0.00000685 0.00004955 0.00004955 1.01 7.29 7.29
0.00004955 0.00000685 0.00004955 7.29 1.01 7.29
0.00004955 0.00004955 0.00000685 7.29 7.29 1.01
Energy error = 8.3E-04 Ry
Gradient error = 3.2E-03 Ry/Bohr
Cell gradient error = 7.3E+00 kbar
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -15.8000276385 Ry
enthalpy new = -15.8008586030 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0070677807 bohr
new conv_thr = 0.0000000321 Ry
new unit-cell volume = 255.52311 a.u.^3 ( 37.86462 Ang^3 )
density = 2.46340 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.496987440 0.000000000 0.496987440
-0.006374173 0.490613267 0.490613267
-0.496987440 0.496987440 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0032642079 0.0032642079 0.0032642079
Si 0.2501974057 0.2501974057 0.2501974057
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.02002, renormalised to 8.00000
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 0.4 secs
total energy = -15.80094427 Ry
estimated scf accuracy < 0.00001495 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.87E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.80095064 Ry
estimated scf accuracy < 0.00000230 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -15.80095069 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-09, avg # of iterations = 1.8
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k =-0.1249 0.1266 0.1266 ( 172 PWs) bands (ev):
-5.3968 4.9815 6.2681 6.4843 9.3692 9.6719 9.8131 11.7935
k =-0.3781 0.3765-0.1266 ( 187 PWs) bands (ev):
-4.3322 1.8903 4.1901 5.9004 9.6238 10.4692 10.6533 13.1511
k = 0.3814-0.3732 0.6329 ( 182 PWs) bands (ev):
-3.0642 -0.3604 4.2819 5.0666 9.0342 10.3056 10.9101 14.0403
k = 0.1282-0.1233 0.3797 ( 180 PWs) bands (ev):
-4.8482 3.3532 5.2710 5.4201 8.8457 10.5574 11.3116 11.4821
k =-0.1216 0.6329 0.1299 ( 186 PWs) bands (ev):
-3.7496 1.6689 3.7706 4.3851 8.0194 9.4795 12.8761 13.1967
k = 0.6378-0.1167 0.8893 ( 189 PWs) bands (ev):
-1.9911 -0.3371 2.3311 3.4358 8.9213 11.1998 12.2550 14.1478
k = 0.3847 0.1332 0.6362 ( 188 PWs) bands (ev):
-3.2436 0.7685 3.0772 4.5090 9.4488 10.1731 11.8807 12.6432
k =-0.1315-0.8861 0.1200 ( 192 PWs) bands (ev):
-2.1791 -0.2571 2.9022 3.8863 7.5634 8.4621 15.1164 15.4415
k =-0.3748 0.3797 0.3797 ( 183 PWs) bands (ev):
-3.8471 0.4796 5.4576 5.6118 8.5896 10.1922 10.2401 14.5582
k = 0.3847-0.3699 1.1392 ( 184 PWs) bands (ev):
-2.5524 -0.1504 2.4086 4.7226 8.5833 12.2023 12.4556 13.6731
k = 0.1282 0.1282 0.1282 ( 172 PWs) bands (ev):
-5.3878 5.2451 6.2416 6.2416 9.2160 9.6873 9.6873 11.9394
k = 0.3814 0.3814-0.1216 ( 187 PWs) bands (ev):
-4.3076 1.8702 4.3484 5.7724 9.5291 10.4269 10.6023 12.9896
k =-0.3830-0.3830-0.1315 ( 187 PWs) bands (ev):
-4.2804 2.0534 4.1187 5.7314 9.3732 10.3622 10.5201 13.1529
k =-0.3781-0.3781 0.6280 ( 182 PWs) bands (ev):
-3.0706 -0.3390 4.3590 4.9330 8.9429 10.4067 10.9059 14.5019
k = 0.3863 0.3863 0.6378 ( 182 PWs) bands (ev):
-2.9566 -0.2619 4.1718 4.8654 8.7878 10.1223 10.7476 14.2482
k =-0.1249-0.1249 0.3781 ( 180 PWs) bands (ev):
-4.8562 3.3770 5.1613 5.4343 8.8713 10.8100 11.2786 11.5978
k = 0.1299 0.1299 0.3814 ( 180 PWs) bands (ev):
-4.8300 3.5534 5.1268 5.3136 8.7741 10.4586 11.2464 11.4900
k = 0.6345 0.1315 0.1315 ( 186 PWs) bands (ev):
-3.7244 1.7425 3.8471 4.1829 7.9067 9.5757 12.7305 13.0778
k =-0.1233 0.6313-0.1233 ( 186 PWs) bands (ev):
-3.7641 1.7068 3.8624 4.2059 7.9383 9.7096 13.0684 13.2283
k =-0.1249-0.6280 0.8811 ( 189 PWs) bands (ev):
-1.9691 -0.3809 2.2804 3.5370 9.1470 10.8277 11.9775 14.5802
k = 0.1364 0.6395 0.8910 ( 189 PWs) bands (ev):
-1.9065 -0.3750 2.3105 3.4039 8.9065 11.0844 12.0121 14.5116
k =-0.8828-0.1282 0.6263 ( 189 PWs) bands (ev):
-2.0037 -0.3664 2.2996 3.5286 9.1864 10.8446 12.2885 14.1601
k = 0.1282-0.3748 0.6313 ( 188 PWs) bands (ev):
-3.3177 0.6658 3.1500 4.6471 9.7271 10.4086 11.7013 12.7430
k =-0.1200 0.3830 0.6345 ( 188 PWs) bands (ev):
-3.2825 0.6561 3.2108 4.5760 9.6367 10.2272 11.6429 12.8670
k =-0.6296 0.1249 0.3765 ( 188 PWs) bands (ev):
-3.3236 0.7017 3.1279 4.6203 9.5056 10.4100 12.0545 12.9458
k =-0.8844 0.1216 0.1216 ( 192 PWs) bands (ev):
-2.1938 -0.2225 3.0307 3.6970 7.3613 8.7508 15.3660 15.4620
k =-0.1332-0.8877-0.1332 ( 192 PWs) bands (ev):
-2.1441 -0.2643 3.0430 3.6890 7.3601 8.6933 15.0959 15.1160
k = 0.3847 0.3847 0.3847 ( 183 PWs) bands (ev):
-3.7665 0.6273 5.3731 5.3731 8.3117 10.0909 10.0909 14.3783
k =-0.3748-0.3748 1.1343 ( 184 PWs) bands (ev):
-2.4437 -0.1019 2.3632 4.5422 8.3790 12.0751 12.1827 14.0435
k = 0.3896 0.3896 1.1442 ( 184 PWs) bands (ev):
-2.5058 -0.1542 2.4764 4.5664 8.4181 12.3919 12.4068 14.0079
the Fermi energy is 6.2119 ev
the conduction Fermi energy is 7.4760 ev
! total energy = -15.80095072 Ry
estimated scf accuracy < 4.3E-09 Ry
smearing contrib. (-TS) = -0.00050351 Ry
internal energy E=F+TS = -15.80044720 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.14110901 Ry
hartree contribution = 1.00922931 Ry
xc contribution = -4.83655735 Ry
ewald contribution = -17.11422817 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00048545 0.00048545 0.00048545
atom 2 type 1 force = -0.00048545 -0.00048545 -0.00048545
Total force = 0.001189 Total SCF correction = 0.000019
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -1.96
-0.00001332 0.00001330 0.00001330 -1.96 1.96 1.96
0.00001330 -0.00001332 0.00001330 1.96 -1.96 1.96
0.00001330 0.00001330 -0.00001332 1.96 1.96 -1.96
Energy error = 9.2E-05 Ry
Gradient error = 4.9E-04 Ry/Bohr
Cell gradient error = 2.0E+00 kbar
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -15.8008586030 Ry
enthalpy new = -15.8009507156 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0021547860 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 255.22476 a.u.^3 ( 37.82041 Ang^3 )
density = 2.46628 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.496600634 0.000000000 0.496600634
-0.005989897 0.490610737 0.490610737
-0.496600634 0.496600634 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0033098182 0.0033098182 0.0033098182
Si 0.2502503921 0.2502503921 0.2502503921
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 7.99065, renormalised to 8.00000
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -15.80096055 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -15.80096155 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.05E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -15.80096152 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 1.5
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k =-0.1251 0.1266 0.1266 ( 172 PWs) bands (ev):
-5.3926 4.9961 6.2821 6.4918 9.3843 9.6906 9.8194 11.8172
k =-0.3783 0.3768-0.1266 ( 187 PWs) bands (ev):
-4.3258 1.9010 4.2011 5.9096 9.6361 10.4786 10.6657 13.1684
k = 0.3814-0.3737 0.6331 ( 182 PWs) bands (ev):
-3.0555 -0.3524 4.2913 5.0737 9.0439 10.3198 10.9194 14.0663
k = 0.1282-0.1235 0.3799 ( 180 PWs) bands (ev):
-4.8434 3.3671 5.2818 5.4271 8.8582 10.5776 11.3265 11.4947
k =-0.1220 0.6331 0.1297 ( 186 PWs) bands (ev):
-3.7437 1.6811 3.7816 4.3904 8.0292 9.4949 12.8961 13.2104
k = 0.6378-0.1174 0.8895 ( 189 PWs) bands (ev):
-1.9815 -0.3308 2.3384 3.4460 8.9393 11.2024 12.2638 14.1765
k = 0.3845 0.1328 0.6362 ( 188 PWs) bands (ev):
-3.2407 0.7758 3.0889 4.5226 9.4692 10.1936 11.8934 12.6675
k =-0.1313-0.8864 0.1204 ( 192 PWs) bands (ev):
-2.1713 -0.2477 2.9135 3.8908 7.5691 8.4802 15.1418 15.4527
k =-0.3752 0.3799 0.3799 ( 183 PWs) bands (ev):
-3.8399 0.4889 5.4688 5.6191 8.6025 10.2076 10.2464 14.5722
k = 0.3845-0.3706 1.1397 ( 184 PWs) bands (ev):
-2.5423 -0.1428 2.4166 4.7291 8.5906 12.2221 12.4620 13.7006
k = 0.1282 0.1282 0.1282 ( 172 PWs) bands (ev):
-5.3842 5.2482 6.2578 6.2578 9.2383 9.7037 9.7037 11.9556
k = 0.3814 0.3814-0.1220 ( 187 PWs) bands (ev):
-4.3028 1.8830 4.3519 5.7851 9.5457 10.4439 10.6152 13.0161
k =-0.3830-0.3830-0.1313 ( 187 PWs) bands (ev):
-4.2774 2.0578 4.1331 5.7472 9.3988 10.3797 10.5372 13.1713
k =-0.3783-0.3783 0.6285 ( 182 PWs) bands (ev):
-3.0615 -0.3325 4.3670 4.9448 8.9566 10.4135 10.9193 14.5016
k = 0.3861 0.3861 0.6378 ( 182 PWs) bands (ev):
-2.9560 -0.2560 4.1875 4.8821 8.8108 10.1453 10.7662 14.2636
k =-0.1251-0.1251 0.3783 ( 180 PWs) bands (ev):
-4.8509 3.3885 5.1749 5.4457 8.8819 10.8125 11.2963 11.6065
k = 0.1297 0.1297 0.3814 ( 180 PWs) bands (ev):
-4.8263 3.5585 5.1429 5.3264 8.7902 10.4844 11.2631 11.5035
k = 0.6347 0.1313 0.1313 ( 186 PWs) bands (ev):
-3.7202 1.7524 3.8533 4.1981 7.9219 9.5871 12.7584 13.0975
k =-0.1235 0.6316-0.1235 ( 186 PWs) bands (ev):
-3.7573 1.7155 3.8715 4.2196 7.9513 9.7126 13.0766 13.2426
k =-0.1251-0.6285 0.8818 ( 189 PWs) bands (ev):
-1.9608 -0.3714 2.2892 3.5421 9.1539 10.8496 12.0018 14.5842
k = 0.1359 0.6393 0.8910 ( 189 PWs) bands (ev):
-1.9035 -0.3631 2.3173 3.4159 8.9257 11.0930 12.0347 14.5201
k =-0.8833-0.1282 0.6270 ( 189 PWs) bands (ev):
-1.9931 -0.3585 2.3064 3.5357 9.1909 10.8655 12.2960 14.1879
k = 0.1282-0.3752 0.6316 ( 188 PWs) bands (ev):
-3.3096 0.6759 3.1575 4.6557 9.7321 10.4172 11.7226 12.7607
k =-0.1204 0.3830 0.6347 ( 188 PWs) bands (ev):
-3.2767 0.6676 3.2170 4.5853 9.6478 10.2445 11.6673 12.8805
k =-0.6301 0.1251 0.3768 ( 188 PWs) bands (ev):
-3.3151 0.7092 3.1384 4.6289 9.5220 10.4193 12.0551 12.9548
k =-0.8849 0.1220 0.1220 ( 192 PWs) bands (ev):
-2.1850 -0.2155 3.0366 3.7110 7.3770 8.7537 15.3773 15.4735
k =-0.1328-0.8879-0.1328 ( 192 PWs) bands (ev):
-2.1390 -0.2533 3.0471 3.7035 7.3761 8.6996 15.1198 15.1477
k = 0.3845 0.3845 0.3845 ( 183 PWs) bands (ev):
-3.7649 0.6309 5.3907 5.3907 8.3401 10.1076 10.1076 14.4012
k =-0.3752-0.3752 1.1350 ( 184 PWs) bands (ev):
-2.4417 -0.0930 2.3733 4.5572 8.3966 12.1027 12.2043 14.0519
k = 0.3892 0.3892 1.1443 ( 184 PWs) bands (ev):
-2.4989 -0.1455 2.4822 4.5797 8.4332 12.4044 12.4172 14.0159
the Fermi energy is 6.2267 ev
the conduction Fermi energy is 7.4861 ev
! total energy = -15.80096153 Ry
estimated scf accuracy < 8.8E-10 Ry
smearing contrib. (-TS) = -0.00052043 Ry
internal energy E=F+TS = -15.80044110 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.14984452 Ry
hartree contribution = 1.00842494 Ry
xc contribution = -4.83792717 Ry
ewald contribution = -17.12078339 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00064184 0.00064184 0.00064184
atom 2 type 1 force = -0.00064184 -0.00064184 -0.00064184
Total force = 0.001572 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.58
-0.00000393 0.00000934 0.00000934 -0.58 1.37 1.37
0.00000934 -0.00000393 0.00000934 1.37 -0.58 1.37
0.00000934 0.00000934 -0.00000393 1.37 1.37 -0.58
Energy error = 1.1E-05 Ry
Gradient error = 6.4E-04 Ry/Bohr
Cell gradient error = 1.4E+00 kbar
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -15.8009507156 Ry
enthalpy new = -15.8009615322 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0023704186 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 255.00119 a.u.^3 ( 37.78728 Ang^3 )
density = 2.46844 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.496216197 0.000000000 0.496216197
-0.005514913 0.490701284 0.490701284
-0.496216197 0.496216197 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0034038052 0.0034038052 0.0034038052
Si 0.2503269853 0.2503269853 0.2503269853
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 7.99299, renormalised to 8.00000
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -15.80097040 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -15.80097097 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -15.80097096 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.44E-10, avg # of iterations = 1.7
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k =-0.1252 0.1267 0.1267 ( 172 PWs) bands (ev):
-5.3893 5.0094 6.2956 6.4924 9.3950 9.7059 9.8223 11.8357
k =-0.3786 0.3771-0.1267 ( 187 PWs) bands (ev):
-4.3203 1.9105 4.2101 5.9139 9.6430 10.4854 10.6730 13.1829
k = 0.3814-0.3743 0.6333 ( 182 PWs) bands (ev):
-3.0483 -0.3453 4.2985 5.0761 9.0485 10.3300 10.9250 14.0913
k = 0.1281-0.1238 0.3800 ( 180 PWs) bands (ev):
-4.8396 3.3795 5.2904 5.4291 8.8673 10.5940 11.3374 11.5048
k =-0.1224 0.6333 0.1295 ( 186 PWs) bands (ev):
-3.7391 1.6913 3.7913 4.3911 8.0351 9.5088 12.9127 13.2193
k = 0.6376-0.1181 0.8895 ( 189 PWs) bands (ev):
-1.9736 -0.3265 2.3427 3.4550 8.9568 11.1979 12.2666 14.2041
k = 0.3843 0.1324 0.6362 ( 188 PWs) bands (ev):
-3.2397 0.7787 3.0999 4.5355 9.4887 10.2132 11.9006 12.6907
k =-0.1309-0.8867 0.1210 ( 192 PWs) bands (ev):
-2.1653 -0.2402 2.9243 3.8910 7.5703 8.4978 15.1651 15.4567
k =-0.3757 0.3800 0.3800 ( 183 PWs) bands (ev):
-3.8339 0.4972 5.4789 5.6205 8.6102 10.2180 10.2501 14.5820
k = 0.3843-0.3715 1.1400 ( 184 PWs) bands (ev):
-2.5336 -0.1363 2.4229 4.7311 8.5932 12.2402 12.4625 13.7266
k = 0.1281 0.1281 0.1281 ( 172 PWs) bands (ev):
-5.3816 5.2440 6.2733 6.2733 9.2593 9.7172 9.7172 11.9644
k = 0.3814 0.3814-0.1224 ( 187 PWs) bands (ev):
-4.2992 1.8945 4.3500 5.7969 9.5588 10.4561 10.6253 13.0409
k =-0.3828-0.3828-0.1309 ( 187 PWs) bands (ev):
-4.2759 2.0568 4.1469 5.7623 9.4233 10.3951 10.5529 13.1850
k =-0.3786-0.3786 0.6291 ( 182 PWs) bands (ev):
-3.0539 -0.3270 4.3699 4.9556 8.9674 10.4153 10.9274 14.4927
k = 0.3857 0.3857 0.6376 ( 182 PWs) bands (ev):
-2.9575 -0.2544 4.2026 4.8983 8.8332 10.1677 10.7840 14.2744
k =-0.1252-0.1252 0.3786 ( 180 PWs) bands (ev):
-4.8465 3.3986 5.1877 5.4514 8.8891 10.8087 11.3097 11.6099
k = 0.1295 0.1295 0.3814 ( 180 PWs) bands (ev):
-4.8240 3.5576 5.1585 5.3381 8.8044 10.5078 11.2774 11.5143
k = 0.6347 0.1309 0.1309 ( 186 PWs) bands (ev):
-3.7176 1.7582 3.8571 4.2130 7.9356 9.5947 12.7846 13.1153
k =-0.1238 0.6319-0.1238 ( 186 PWs) bands (ev):
-3.7516 1.7222 3.8762 4.2326 7.9626 9.7100 13.0780 13.2510
k =-0.1252-0.6291 0.8824 ( 189 PWs) bands (ev):
-1.9546 -0.3637 2.2966 3.5441 9.1557 10.8713 12.0249 14.5803
k = 0.1352 0.6390 0.8909 ( 189 PWs) bands (ev):
-1.9026 -0.3545 2.3222 3.4273 8.9444 11.0971 12.0548 14.5215
k =-0.8838-0.1281 0.6276 ( 189 PWs) bands (ev):
-1.9841 -0.3521 2.3119 3.5390 9.1897 10.8859 12.2967 14.2146
k = 0.1281-0.3757 0.6319 ( 188 PWs) bands (ev):
-3.3028 0.6847 3.1632 4.6599 9.7316 10.4204 11.7420 12.7762
k =-0.1210 0.3828 0.6347 ( 188 PWs) bands (ev):
-3.2726 0.6775 3.2193 4.5929 9.6542 10.2602 11.6911 12.8885
k =-0.6305 0.1252 0.3771 ( 188 PWs) bands (ev):
-3.3078 0.7152 3.1466 4.6343 9.5369 10.4228 12.0485 12.9571
k =-0.8852 0.1224 0.1224 ( 192 PWs) bands (ev):
-2.1779 -0.2108 3.0388 3.7244 7.3921 8.7509 15.3811 15.4782
k =-0.1324-0.8881-0.1324 ( 192 PWs) bands (ev):
-2.1358 -0.2449 3.0478 3.7176 7.3915 8.7010 15.1420 15.1778
k = 0.3843 0.3843 0.3843 ( 183 PWs) bands (ev):
-3.7652 0.6297 5.4077 5.4077 8.3679 10.1232 10.1232 14.4231
k =-0.3757-0.3757 1.1357 ( 184 PWs) bands (ev):
-2.4418 -0.0882 2.3826 4.5715 8.4135 12.1300 12.2247 14.0520
k = 0.3885 0.3885 1.1443 ( 184 PWs) bands (ev):
-2.4939 -0.1383 2.4843 4.5921 8.4470 12.4108 12.4212 14.0180
the Fermi energy is 6.2408 ev
the conduction Fermi energy is 7.4934 ev
! total energy = -15.80097097 Ry
estimated scf accuracy < 6.3E-10 Ry
smearing contrib. (-TS) = -0.00054447 Ry
internal energy E=F+TS = -15.80042649 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.15629272 Ry
hartree contribution = 1.00784986 Ry
xc contribution = -4.83896525 Ry
ewald contribution = -17.12560382 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00064217 0.00064217 0.00064217
atom 2 type 1 force = -0.00064217 -0.00064217 -0.00064217
Total force = 0.001573 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.45
0.00000308 0.00000620 0.00000620 0.45 0.91 0.91
0.00000620 0.00000308 0.00000620 0.91 0.45 0.91
0.00000620 0.00000620 0.00000308 0.91 0.91 0.45
Energy error = 9.4E-06 Ry
Gradient error = 6.4E-04 Ry/Bohr
Cell gradient error = 9.1E-01 kbar
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -15.8009615322 Ry
enthalpy new = -15.8009709668 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0035554148 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 254.82826 a.u.^3 ( 37.76165 Ang^3 )
density = 2.47012 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.495721780 0.000000000 0.495721780
-0.004757146 0.490964634 0.490964634
-0.495721780 0.495721780 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0035793195 0.0035793195 0.0035793195
Si 0.2504854323 0.2504854323 0.2504854323
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 7.99457, renormalised to 8.00000
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.89E-09, avg # of iterations = 1.7
total cpu time spent up to now is 0.7 secs
total energy = -15.80098082 Ry
estimated scf accuracy < 0.00000064 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -15.80098122 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -15.80098122 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-10, avg # of iterations = 1.8
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k =-0.1255 0.1267 0.1267 ( 172 PWs) bands (ev):
-5.3867 5.0239 6.3105 6.4837 9.4018 9.7211 9.8195 11.8510
k =-0.3789 0.3776-0.1267 ( 187 PWs) bands (ev):
-4.3151 1.9201 4.2182 5.9123 9.6433 10.4887 10.6752 13.1965
k = 0.3813-0.3752 0.6335 ( 182 PWs) bands (ev):
-3.0414 -0.3379 4.3035 5.0722 9.0468 10.3371 10.9260 14.1213
k = 0.1279-0.1242 0.3801 ( 180 PWs) bands (ev):
-4.8367 3.3926 5.2967 5.4252 8.8737 10.6092 11.3449 11.5139
k =-0.1230 0.6335 0.1291 ( 186 PWs) bands (ev):
-3.7355 1.7009 3.8013 4.3854 8.0371 9.5241 12.9281 13.2233
k = 0.6371-0.1193 0.8893 ( 189 PWs) bands (ev):
-1.9663 -0.3249 2.3443 3.4643 8.9777 11.1815 12.2608 14.2378
k = 0.3838 0.1316 0.6359 ( 188 PWs) bands (ev):
-3.2420 0.7761 3.1122 4.5501 9.5121 10.2365 11.9021 12.7185
k =-0.1304-0.8868 0.1218 ( 192 PWs) bands (ev):
-2.1605 -0.2342 2.9366 3.8849 7.5650 8.5193 15.1910 15.4511
k =-0.3764 0.3801 0.3801 ( 183 PWs) bands (ev):
-3.8283 0.5060 5.4890 5.6138 8.6121 10.2252 10.2494 14.5880
k = 0.3838-0.3727 1.1402 ( 184 PWs) bands (ev):
-2.5247 -0.1306 2.4279 4.7271 8.5893 12.2603 12.4535 13.7575
k = 0.1279 0.1279 0.1279 ( 172 PWs) bands (ev):
-5.3801 5.2281 6.2916 6.2916 9.2834 9.7301 9.7301 11.9637
k = 0.3813 0.3813-0.1230 ( 187 PWs) bands (ev):
-4.2969 1.9067 4.3396 5.8092 9.5700 10.4658 10.6332 13.0701
k =-0.3825-0.3825-0.1304 ( 187 PWs) bands (ev):
-4.2769 2.0479 4.1632 5.7798 9.4528 10.4116 10.5703 13.1956
k =-0.3789-0.3789 0.6298 ( 182 PWs) bands (ev):
-3.0462 -0.3221 4.3665 4.9669 8.9764 10.4090 10.9307 14.4678
k = 0.3850 0.3850 0.6371 ( 182 PWs) bands (ev):
-2.9637 -0.2579 4.2205 4.9179 8.8606 10.1952 10.8050 14.2807
k =-0.1255-0.1255 0.3789 ( 180 PWs) bands (ev):
-4.8426 3.4084 5.2022 5.4514 8.8926 10.7927 11.3208 11.6064
k = 0.1291 0.1291 0.3813 ( 180 PWs) bands (ev):
-4.8232 3.5478 5.1772 5.3504 8.8193 10.5344 11.2913 11.5235
k = 0.6347 0.1304 0.1304 ( 186 PWs) bands (ev):
-3.7171 1.7597 3.8576 4.2309 7.9505 9.5992 12.8156 13.1345
k =-0.1242 0.6322-0.1242 ( 186 PWs) bands (ev):
-3.7462 1.7269 3.8762 4.2477 7.9739 9.6981 13.0689 13.2534
k =-0.1255-0.6298 0.8832 ( 189 PWs) bands (ev):
-1.9499 -0.3568 2.3038 3.5416 9.1504 10.8982 12.0519 14.5627
k = 0.1341 0.6384 0.8905 ( 189 PWs) bands (ev):
-1.9057 -0.3476 2.3257 3.4405 8.9672 11.0949 12.0770 14.5122
k =-0.8844-0.1279 0.6286 ( 189 PWs) bands (ev):
-1.9753 -0.3471 2.3165 3.5379 9.1797 10.9109 12.2871 14.2467
k = 0.1279-0.3764 0.6322 ( 188 PWs) bands (ev):
-3.2961 0.6935 3.1670 4.6590 9.7221 10.4163 11.7640 12.7919
k =-0.1218 0.3825 0.6347 ( 188 PWs) bands (ev):
-3.2702 0.6878 3.2165 4.5993 9.6556 10.2772 11.7202 12.8905
k =-0.6310 0.1255 0.3776 ( 188 PWs) bands (ev):
-3.3005 0.7196 3.1536 4.6361 9.5533 10.4188 12.0285 12.9499
k =-0.8856 0.1230 0.1230 ( 192 PWs) bands (ev):
-2.1714 -0.2090 3.0364 3.7404 7.4103 8.7386 15.3750 15.4731
k =-0.1316-0.8881-0.1316 ( 192 PWs) bands (ev):
-2.1353 -0.2377 3.0436 3.7346 7.4099 8.6955 15.1672 15.2137
k = 0.3838 0.3838 0.3838 ( 183 PWs) bands (ev):
-3.7693 0.6215 5.4282 5.4282 8.4023 10.1411 10.1411 14.4493
k =-0.3764-0.3764 1.1366 ( 184 PWs) bands (ev):
-2.4463 -0.0872 2.3928 4.5884 8.4335 12.1641 12.2486 14.0401
k = 0.3874 0.3874 1.1439 ( 184 PWs) bands (ev):
-2.4906 -0.1319 2.4817 4.6060 8.4623 12.4106 12.4169 14.0113
the Fermi energy is 6.2563 ev
the conduction Fermi energy is 7.4987 ev
! total energy = -15.80098123 Ry
estimated scf accuracy < 6.0E-10 Ry
smearing contrib. (-TS) = -0.00058545 Ry
internal energy E=F+TS = -15.80039577 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.16108664 Ry
hartree contribution = 1.00750879 Ry
xc contribution = -4.83980799 Ry
ewald contribution = -17.12918322 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00053917 0.00053917 0.00053917
atom 2 type 1 force = -0.00053917 -0.00053917 -0.00053917
Total force = 0.001321 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.30
0.00000887 0.00000260 0.00000260 1.30 0.38 0.38
0.00000260 0.00000887 0.00000260 0.38 1.30 0.38
0.00000260 0.00000260 0.00000887 0.38 0.38 1.30
Energy error = 1.0E-05 Ry
Gradient error = 5.4E-04 Ry/Bohr
Cell gradient error = 1.3E+00 kbar
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -15.8009709668 Ry
enthalpy new = -15.8009812259 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0045627606 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 254.82273 a.u.^3 ( 37.76083 Ang^3 )
density = 2.47017 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.495217751 0.000000000 0.495217751
-0.003764834 0.491452917 0.491452917
-0.495217751 0.495217751 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0038368044 0.0038368044 0.0038368044
Si 0.2507398554 0.2507398554 0.2507398554
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 7.99983, renormalised to 8.00000
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.67E-09, avg # of iterations = 2.1
total cpu time spent up to now is 0.8 secs
total energy = -15.80098933 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-09, avg # of iterations = 1.7
total cpu time spent up to now is 0.9 secs
total energy = -15.80098941 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.52E-10, avg # of iterations = 1.3
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k =-0.1257 0.1267 0.1267 ( 172 PWs) bands (ev):
-5.3864 5.0345 6.3222 6.4612 9.3984 9.7300 9.8066 11.8543
k =-0.3791 0.3781-0.1267 ( 187 PWs) bands (ev):
-4.3123 1.9258 4.2214 5.9004 9.6311 10.4838 10.6672 13.2026
k = 0.3810-0.3762 0.6335 ( 182 PWs) bands (ev):
-3.0377 -0.3331 4.3025 5.0583 9.0338 10.3349 10.9183 14.1486
k = 0.1277-0.1248 0.3801 ( 180 PWs) bands (ev):
-4.8364 3.4017 5.2952 5.4126 8.8723 10.6159 11.3428 11.5171
k =-0.1238 0.6335 0.1286 ( 186 PWs) bands (ev):
-3.7353 1.7054 3.8077 4.3699 8.0305 9.5358 12.9344 13.2169
k = 0.6364-0.1209 0.8888 ( 189 PWs) bands (ev):
-1.9628 -0.3293 2.3400 3.4703 8.9966 11.1492 12.2409 14.2693
k = 0.3830 0.1306 0.6354 ( 188 PWs) bands (ev):
-3.2496 0.7648 3.1222 4.5622 9.5332 10.2573 11.8921 12.7434
k =-0.1296-0.8868 0.1228 ( 192 PWs) bands (ev):
-2.1599 -0.2333 2.9471 3.8693 7.5496 8.5394 15.2111 15.4295
k =-0.3772 0.3801 0.3801 ( 183 PWs) bands (ev):
-3.8253 0.5118 5.4946 5.5950 8.6019 10.2237 10.2404 14.5836
k = 0.3830-0.3743 1.1402 ( 184 PWs) bands (ev):
-2.5190 -0.1287 2.4287 4.7135 8.5749 12.2757 12.4298 13.7853
k = 0.1277 0.1277 0.1277 ( 172 PWs) bands (ev):
-5.3812 5.1970 6.3073 6.3073 9.3037 9.7367 9.7367 11.9452
k = 0.3810 0.3810-0.1238 ( 187 PWs) bands (ev):
-4.2979 1.9156 4.3176 5.8176 9.5726 10.4670 10.6335 13.0958
k =-0.3820-0.3820-0.1296 ( 187 PWs) bands (ev):
-4.2821 2.0276 4.1775 5.7945 9.4797 10.4232 10.5835 13.1959
k =-0.3791-0.3791 0.6306 ( 182 PWs) bands (ev):
-3.0415 -0.3207 4.3528 4.9743 8.9782 10.3902 10.9240 14.4225
k = 0.3840 0.3840 0.6364 ( 182 PWs) bands (ev):
-2.9766 -0.2692 4.2365 4.9359 8.8863 10.2212 10.8234 14.2760
k =-0.1257-0.1257 0.3791 ( 180 PWs) bands (ev):
-4.8411 3.4138 5.2137 5.4407 8.8875 10.7597 11.3233 11.5916
k = 0.1286 0.1286 0.3810 ( 180 PWs) bands (ev):
-4.8258 3.5252 5.1941 5.3588 8.8292 10.5563 11.2990 11.5261
k = 0.6344 0.1296 0.1296 ( 186 PWs) bands (ev):
-3.7207 1.7525 3.8518 4.2474 7.9617 9.5958 12.8428 13.1484
k =-0.1248 0.6325-0.1248 ( 186 PWs) bands (ev):
-3.7437 1.7256 3.8678 4.2606 7.9803 9.6735 13.0434 13.2435
k =-0.1257-0.6306 0.8839 ( 189 PWs) bands (ev):
-1.9499 -0.3544 2.3077 3.5316 9.1338 10.9242 12.0757 14.5264
k = 0.1325 0.6373 0.8898 ( 189 PWs) bands (ev):
-1.9152 -0.3465 2.3247 3.4516 8.9884 11.0814 12.0946 14.4866
k =-0.8849-0.1277 0.6296 ( 189 PWs) bands (ev):
-1.9699 -0.3468 2.3174 3.5292 9.1570 10.9343 12.2619 14.2762
k = 0.1277-0.3772 0.6325 ( 188 PWs) bands (ev):
-3.2923 0.6987 3.1656 4.6492 9.6996 10.4001 11.7819 12.8013
k =-0.1228 0.3820 0.6344 ( 188 PWs) bands (ev):
-3.2718 0.6944 3.2054 4.6008 9.6471 10.2894 11.7477 12.8802
k =-0.6315 0.1257 0.3781 ( 188 PWs) bands (ev):
-3.2957 0.7192 3.1556 4.6305 9.5656 10.4022 11.9913 12.9275
k =-0.8859 0.1238 0.1238 ( 192 PWs) bands (ev):
-2.1685 -0.2135 3.0264 3.7547 7.4267 8.7134 15.3526 15.4515
k =-0.1306-0.8878-0.1306 ( 192 PWs) bands (ev):
-2.1401 -0.2358 3.0318 3.7501 7.4265 8.6792 15.1876 15.2461
k = 0.3830 0.3830 0.3830 ( 183 PWs) bands (ev):
-3.7788 0.6036 5.4470 5.4470 8.4353 10.1558 10.1558 14.4728
k =-0.3772-0.3772 1.1373 ( 184 PWs) bands (ev):
-2.4572 -0.0936 2.4007 4.6033 8.4513 12.1974 12.2693 14.0103
k = 0.3859 0.3859 1.1431 ( 184 PWs) bands (ev):
-2.4920 -0.1296 2.4715 4.6171 8.4740 12.3980 12.3985 13.9884
the Fermi energy is 6.2675 ev
the conduction Fermi energy is 7.4980 ev
! total energy = -15.80098942 Ry
estimated scf accuracy < 2.5E-09 Ry
smearing contrib. (-TS) = -0.00064093 Ry
internal energy E=F+TS = -15.80034849 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.16080879 Ry
hartree contribution = 1.00771628 Ry
xc contribution = -4.83991732 Ry
ewald contribution = -17.12895624 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00033496 0.00033496 0.00033496
atom 2 type 1 force = -0.00033496 -0.00033496 -0.00033496
Total force = 0.000820 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.43
0.00000973 -0.00000030 -0.00000030 1.43 -0.04 -0.04
-0.00000030 0.00000973 -0.00000030 -0.04 1.43 -0.04
-0.00000030 -0.00000030 0.00000973 -0.04 -0.04 1.43
Energy error = 8.2E-06 Ry
Gradient error = 3.3E-04 Ry/Bohr
Cell gradient error = 1.4E+00 kbar
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -15.8009812259 Ry
enthalpy new = -15.8009894198 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0029717651 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 254.97607 a.u.^3 ( 37.78355 Ang^3 )
density = 2.46869 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.495021990 0.000000000 0.495021990
-0.003179581 0.491842409 0.491842409
-0.495021990 0.495021990 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0040105953 0.0040105953 0.0040105953
Si 0.2509207662 0.2509207662 0.2509207662
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.00481, renormalised to 8.00000
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 2.4
total cpu time spent up to now is 0.9 secs
total energy = -15.80099240 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.96E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -15.80099265 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -15.80099265 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k =-0.1258 0.1267 0.1267 ( 172 PWs) bands (ev):
-5.3885 5.0349 6.3235 6.4400 9.3878 9.7273 9.7926 11.8443
k =-0.3792 0.3784-0.1267 ( 187 PWs) bands (ev):
-4.3135 1.9244 4.2180 5.8863 9.6150 10.4744 10.6545 13.1973
k = 0.3808-0.3767 0.6333 ( 182 PWs) bands (ev):
-3.0394 -0.3337 4.2964 5.0438 9.0185 10.3255 10.9072 14.1562
k = 0.1275-0.1250 0.3800 ( 180 PWs) bands (ev):
-4.8388 3.4013 5.2871 5.4001 8.8646 10.6105 11.3333 11.5127
k =-0.1242 0.6333 0.1283 ( 186 PWs) bands (ev):
-3.7382 1.7024 3.8068 4.3551 8.0201 9.5368 12.9282 13.2049
k = 0.6358-0.1218 0.8883 ( 189 PWs) bands (ev):
-1.9651 -0.3364 2.3330 3.4696 9.0018 11.1224 12.2205 14.2790
k = 0.3825 0.1299 0.6350 ( 188 PWs) bands (ev):
-3.2573 0.7522 3.1237 4.5644 9.5389 10.2626 11.8777 12.7501
k =-0.1291-0.8867 0.1234 ( 192 PWs) bands (ev):
-2.1636 -0.2377 2.9492 3.8547 7.5344 8.5455 15.2132 15.4067
k =-0.3775 0.3800 0.3800 ( 183 PWs) bands (ev):
-3.8268 0.5112 5.4927 5.5766 8.5869 10.2149 10.2296 14.5728
k = 0.3825-0.3751 1.1400 ( 184 PWs) bands (ev):
-2.5197 -0.1316 2.4249 4.6994 8.5596 12.2771 12.4076 13.7928
k = 0.1275 0.1275 0.1275 ( 172 PWs) bands (ev):
-5.3841 5.1711 6.3109 6.3109 9.3078 9.7332 9.7332 11.9217
k = 0.3808 0.3808-0.1242 ( 187 PWs) bands (ev):
-4.3013 1.9157 4.2987 5.8170 9.5657 10.4593 10.6267 13.1019
k =-0.3816-0.3816-0.1291 ( 187 PWs) bands (ev):
-4.2879 2.0096 4.1810 5.7975 9.4873 10.4229 10.5846 13.1864
k =-0.3792-0.3792 0.6309 ( 182 PWs) bands (ev):
-3.0426 -0.3232 4.3382 4.9737 8.9721 10.3716 10.9121 14.3869
k = 0.3833 0.3833 0.6358 ( 182 PWs) bands (ev):
-2.9874 -0.2808 4.2407 4.9411 8.8944 10.2293 10.8279 14.2638
k =-0.1258-0.1258 0.3792 ( 180 PWs) bands (ev):
-4.8427 3.4116 5.2153 5.4268 8.8776 10.7319 11.3162 11.5756
k = 0.1283 0.1283 0.3808 ( 180 PWs) bands (ev):
-4.8298 3.5049 5.1987 5.3583 8.8284 10.5600 11.2960 11.5209
k = 0.6342 0.1291 0.1291 ( 186 PWs) bands (ev):
-3.7259 1.7419 3.8437 4.2522 7.9623 9.5872 12.8496 13.1486
k =-0.1250 0.6325-0.1250 ( 186 PWs) bands (ev):
-3.7454 1.7197 3.8567 4.2633 7.9782 9.6526 13.0188 13.2284
k =-0.1258-0.6309 0.8842 ( 189 PWs) bands (ev):
-1.9542 -0.3577 2.3061 3.5211 9.1171 10.9330 12.0814 14.4956
k = 0.1316 0.6366 0.8891 ( 189 PWs) bands (ev):
-1.9246 -0.3516 2.3203 3.4539 8.9949 11.0660 12.0966 14.4619
k =-0.8850-0.1275 0.6301 ( 189 PWs) bands (ev):
-1.9713 -0.3510 2.3144 3.5188 9.1367 10.9415 12.2381 14.2847
k = 0.1275-0.3775 0.6325 ( 188 PWs) bands (ev):
-3.2935 0.6972 3.1604 4.6372 9.6791 10.3827 11.7849 12.7991
k =-0.1234 0.3816 0.6342 ( 188 PWs) bands (ev):
-3.2762 0.6935 3.1935 4.5968 9.6346 10.2898 11.7564 12.8651
k =-0.6317 0.1258 0.3784 ( 188 PWs) bands (ev):
-3.2965 0.7147 3.1517 4.6216 9.5664 10.3843 11.9615 12.9052
k =-0.8858 0.1242 0.1242 ( 192 PWs) bands (ev):
-2.1708 -0.2208 3.0156 3.7585 7.4311 8.6920 15.3292 15.4282
k =-0.1299-0.8875-0.1299 ( 192 PWs) bands (ev):
-2.1467 -0.2400 3.0203 3.7546 7.4310 8.6631 15.1907 15.2549
k = 0.3825 0.3825 0.3825 ( 183 PWs) bands (ev):
-3.7873 0.5879 5.4523 5.4523 8.4463 10.1584 10.1584 14.4791
k =-0.3775-0.3775 1.1375 ( 184 PWs) bands (ev):
-2.4672 -0.1029 2.4014 4.6069 8.4558 12.2090 12.2740 13.9825
k = 0.3849 0.3849 1.1425 ( 184 PWs) bands (ev):
-2.4968 -0.1325 2.4606 4.6186 8.4751 12.3785 12.3818 13.9658
the Fermi energy is 6.2674 ev
the conduction Fermi energy is 7.4921 ev
! total energy = -15.80099265 Ry
estimated scf accuracy < 1.1E-09 Ry
smearing contrib. (-TS) = -0.00067405 Ry
internal energy E=F+TS = -15.80031860 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.15599519 Ry
hartree contribution = 1.00829927 Ry
xc contribution = -4.83927700 Ry
ewald contribution = -17.12533606 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00016293 0.00016293 0.00016293
atom 2 type 1 force = -0.00016293 -0.00016293 -0.00016293
Total force = 0.000399 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.81
0.00000548 -0.00000069 -0.00000069 0.81 -0.10 -0.10
-0.00000069 0.00000548 -0.00000069 -0.10 0.81 -0.10
-0.00000069 -0.00000069 0.00000548 -0.10 -0.10 0.81
Energy error = 3.2E-06 Ry
Gradient error = 1.6E-04 Ry/Bohr
Cell gradient error = 8.1E-01 kbar
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -15.8009894198 Ry
enthalpy new = -15.8009926494 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0017886715 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 255.12412 a.u.^3 ( 37.80549 Ang^3 )
density = 2.46726 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.494961273 0.000000000 0.494961273
-0.002869085 0.492092188 0.492092188
-0.494961273 0.494961273 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0041152364 0.0041152364 0.0041152364
Si 0.2510267389 0.2510267389 0.2510267389
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.00464, renormalised to 8.00000
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 2.5
total cpu time spent up to now is 1.0 secs
total energy = -15.80099331 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-09, avg # of iterations = 2.1
total cpu time spent up to now is 1.1 secs
total energy = -15.80099354 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -15.80099353 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.23E-10, avg # of iterations = 1.9
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k =-0.1259 0.1266 0.1266 ( 172 PWs) bands (ev):
-5.3906 5.0326 6.3219 6.4251 9.3784 9.7224 9.7826 11.8337
k =-0.3792 0.3784-0.1266 ( 187 PWs) bands (ev):
-4.3154 1.9216 4.2139 5.8757 9.6026 10.4667 10.6444 13.1878
k = 0.3807-0.3770 0.6332 ( 182 PWs) bands (ev):
-3.0420 -0.3355 4.2908 5.0333 9.0070 10.3171 10.8986 14.1567
k = 0.1274-0.1252 0.3799 ( 180 PWs) bands (ev):
-4.8412 3.3986 5.2797 5.3913 8.8575 10.6036 11.3248 11.5077
k =-0.1244 0.6332 0.1281 ( 186 PWs) bands (ev):
-3.7412 1.6984 3.8043 4.3447 8.0118 9.5348 12.9207 13.1950
k = 0.6354-0.1222 0.8880 ( 189 PWs) bands (ev):
-1.9683 -0.3420 2.3272 3.4673 9.0020 11.1047 12.2060 14.2803
k = 0.3821 0.1296 0.6347 ( 188 PWs) bands (ev):
-3.2628 0.7429 3.1226 4.5634 9.5392 10.2625 11.8662 12.7502
k =-0.1289-0.8865 0.1237 ( 192 PWs) bands (ev):
-2.1673 -0.2421 2.9485 3.8446 7.5238 8.5463 15.2102 15.3901
k =-0.3777 0.3799 0.3799 ( 183 PWs) bands (ev):
-3.8290 0.5093 5.4895 5.5635 8.5751 10.2066 10.2217 14.5634
k = 0.3821-0.3755 1.1398 ( 184 PWs) bands (ev):
-2.5220 -0.1347 2.4211 4.6893 8.5486 12.2746 12.3923 13.7929
k = 0.1274 0.1274 0.1274 ( 172 PWs) bands (ev):
-5.3866 5.1540 6.3104 6.3104 9.3067 9.7281 9.7281 11.9038
k = 0.3807 0.3807-0.1244 ( 187 PWs) bands (ev):
-4.3044 1.9135 4.2859 5.8144 9.5584 10.4514 10.6202 13.1013
k =-0.3814-0.3814-0.1289 ( 187 PWs) bands (ev):
-4.2922 1.9972 4.1807 5.7966 9.4878 10.4197 10.5824 13.1771
k =-0.3792-0.3792 0.6310 ( 182 PWs) bands (ev):
-3.0449 -0.3260 4.3274 4.9712 8.9658 10.3586 10.9021 14.3640
k = 0.3829 0.3829 0.6354 ( 182 PWs) bands (ev):
-2.9945 -0.2892 4.2406 4.9415 8.8957 10.2305 10.8276 14.2534
k =-0.1259-0.1259 0.3792 ( 180 PWs) bands (ev):
-4.8448 3.4082 5.2140 5.4159 8.8695 10.7136 11.3085 11.5639
k = 0.1281 0.1281 0.3807 ( 180 PWs) bands (ev):
-4.8330 3.4910 5.1988 5.3557 8.8251 10.5580 11.2912 11.5152
k = 0.6339 0.1289 0.1289 ( 186 PWs) bands (ev):
-3.7300 1.7333 3.8375 4.2526 7.9600 9.5798 12.8492 13.1454
k =-0.1252 0.6325-0.1252 ( 186 PWs) bands (ev):
-3.7477 1.7144 3.8481 4.2627 7.9747 9.6388 13.0017 13.2162
k =-0.1259-0.6310 0.8843 ( 189 PWs) bands (ev):
-1.9584 -0.3614 2.3035 3.5134 9.1052 10.9349 12.0809 14.4751
k = 0.1311 0.6362 0.8887 ( 189 PWs) bands (ev):
-1.9312 -0.3569 2.3163 3.4533 8.9957 11.0546 12.0941 14.4446
k =-0.8850-0.1274 0.6303 ( 189 PWs) bands (ev):
-1.9740 -0.3551 2.3113 3.5109 9.1229 10.9426 12.2216 14.2854
k = 0.1274-0.3777 0.6325 ( 188 PWs) bands (ev):
-3.2958 0.6945 3.1557 4.6279 9.6651 10.3702 11.7832 12.7946
k =-0.1237 0.3814 0.6339 ( 188 PWs) bands (ev):
-3.2801 0.6909 3.1848 4.5927 9.6246 10.2871 11.7577 12.8531
k =-0.6317 0.1259 0.3784 ( 188 PWs) bands (ev):
-3.2984 0.7104 3.1473 4.6143 9.5641 10.3713 11.9423 12.8893
k =-0.8858 0.1244 0.1244 ( 192 PWs) bands (ev):
-2.1739 -0.2268 3.0076 3.7584 7.4313 8.6778 15.3122 15.4113
k =-0.1296-0.8872-0.1296 ( 192 PWs) bands (ev):
-2.1519 -0.2447 3.0123 3.7549 7.4312 8.6517 15.1886 15.2551
k = 0.3821 0.3821 0.3821 ( 183 PWs) bands (ev):
-3.7931 0.5772 5.4527 5.4527 8.4485 10.1572 10.1572 14.4793
k =-0.3777-0.3777 1.1376 ( 184 PWs) bands (ev):
-2.4740 -0.1104 2.4000 4.6066 8.4558 12.2118 12.2732 13.9632
k = 0.3844 0.3844 1.1420 ( 184 PWs) bands (ev):
-2.5011 -0.1359 2.4526 4.6172 8.4732 12.3639 12.3693 13.9500
the Fermi energy is 6.2644 ev
the conduction Fermi energy is 7.4865 ev
! total energy = -15.80099353 Ry
estimated scf accuracy < 1.0E-09 Ry
smearing contrib. (-TS) = -0.00069173 Ry
internal energy E=F+TS = -15.80030181 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.15145063 Ry
hartree contribution = 1.00882111 Ry
xc contribution = -4.83864393 Ry
ewald contribution = -17.12192961 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00003165 0.00003165 0.00003165
atom 2 type 1 force = -0.00003165 -0.00003165 -0.00003165
Total force = 0.000078 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.19
0.00000129 -0.00000023 -0.00000023 0.19 -0.03 -0.03
-0.00000023 0.00000129 -0.00000023 -0.03 0.19 -0.03
-0.00000023 -0.00000023 0.00000129 -0.03 -0.03 0.19
Energy error = 8.8E-07 Ry
Gradient error = 3.2E-05 Ry/Bohr
Cell gradient error = 1.9E-01 kbar
bfgs converged in 10 scf cycles and 9 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr, cell < 5.0E-01 kbar)
End of BFGS Geometry Optimization
Final enthalpy = -15.8009935340 Ry
File ./pwscf.bfgs deleted, as requested
Begin final coordinates
new unit-cell volume = 255.12412 a.u.^3 ( 37.80549 Ang^3 )
density = 2.46726 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.494961273 0.000000000 0.494961273
-0.002869085 0.492092188 0.492092188
-0.494961273 0.494961273 0.000000000
ATOMIC_POSITIONS (alat)
Si 0.0041152364 0.0041152364 0.0041152364
Si 0.2510267389 0.2510267389 0.2510267389
End final coordinates
Writing config-only to output data dir ./pwscf.save/
Final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 360 360 82
Max 41 41 16 363 363 83
Sum 163 163 61 1447 1447 331
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 255.1241 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.494961 0.000000 0.494961 )
a(2) = ( -0.002869 0.492092 0.492092 )
a(3) = ( -0.494961 0.494961 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.013134 -1.013134 1.007227 )
b(2) = ( 1.019040 1.019040 1.019040 )
b(3) = ( -1.013134 1.007227 -1.013134 )
PseudoPot. # 1 for Si read from file:
/home/giovanni/test/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0041152 0.0041152 0.0041152 )
2 Si tau( 2) = ( 0.2510267 0.2510267 0.2510267 )
number of k points= 30 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( -0.1259033 0.1266417 0.1266417), wk = 0.0468750
k( 2) = ( -0.3791867 0.3784483 -0.1266417), wk = 0.0937500
k( 3) = ( 0.3806634 -0.3769716 0.6332085), wk = 0.0937500
k( 4) = ( 0.1273801 -0.1251650 0.3799251), wk = 0.0937500
k( 5) = ( -0.1244266 0.6332085 0.1281184), wk = 0.0937500
k( 6) = ( 0.6354236 -0.1222115 0.8879686), wk = 0.0937500
k( 7) = ( 0.3821402 0.1295952 0.6346852), wk = 0.0937500
k( 8) = ( -0.1288568 -0.8864918 0.1236882), wk = 0.0937500
k( 9) = ( -0.3777100 0.3799251 0.3799251), wk = 0.0468750
k( 10) = ( 0.3821402 -0.3754949 1.1397752), wk = 0.0937500
k( 11) = ( 0.1273801 0.1273801 0.1273801), wk = 0.0156250
k( 12) = ( 0.3806634 0.3806634 -0.1244266), wk = 0.0468750
k( 13) = ( -0.3814018 -0.3814018 -0.1288568), wk = 0.0468750
k( 14) = ( -0.3791867 -0.3791867 0.6309933), wk = 0.0468750
k( 15) = ( 0.3828785 0.3828785 0.6354236), wk = 0.0468750
k( 16) = ( -0.1259033 -0.1259033 0.3791867), wk = 0.0468750
k( 17) = ( 0.1281184 0.1281184 0.3806634), wk = 0.0468750
k( 18) = ( 0.6339468 0.1288568 0.1288568), wk = 0.0468750
k( 19) = ( -0.1251650 0.6324701 -0.1251650), wk = 0.0468750
k( 20) = ( -0.1259033 -0.6309933 0.8842767), wk = 0.0937500
k( 21) = ( 0.1310719 0.6361619 0.8887069), wk = 0.0937500
k( 22) = ( -0.8850151 -0.1273801 0.6302550), wk = 0.0937500
k( 23) = ( 0.1273801 -0.3777100 0.6324701), wk = 0.0937500
k( 24) = ( -0.1236882 0.3814018 0.6339468), wk = 0.0937500
k( 25) = ( -0.6317317 0.1259033 0.3784483), wk = 0.0937500
k( 26) = ( -0.8857535 0.1244266 0.1244266), wk = 0.0468750
k( 27) = ( -0.1295952 -0.8872302 -0.1295952), wk = 0.0468750
k( 28) = ( 0.3821402 0.3821402 0.3821402), wk = 0.0156250
k( 29) = ( -0.3777100 -0.3777100 1.1375601), wk = 0.0468750
k( 30) = ( 0.3843553 0.3843553 1.1419903), wk = 0.0468750
Dense grid: 1447 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.52 MB
Estimated total dynamical RAM > 2.07 MB
---------------------------------2CHEM----------------------------------
You are performing a constrained density-functional perturbation theory
employing two chemical potentials, one for electrons and one for holes.
Please refer to:
Giovanni Marini, Matteo Calandra
Lattice dynamics of photoexcited insulators
constrained density-functional perturbation theory
Phys. Rev. B 104, 144103 (2021)
doi:10.1103/PhysRevB.104.144103
The conduction manifold is constituted by 4 bands
0.1000 electrons are placed in the conduction manifold
---------------------------------2CHEM----------------------------------
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 13.6
total cpu time spent up to now is 1.2 secs
total energy = -15.79377166 Ry
estimated scf accuracy < 0.05564714 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.96E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -15.79708923 Ry
estimated scf accuracy < 0.00168191 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-05, avg # of iterations = 1.6
total cpu time spent up to now is 1.2 secs
total energy = -15.79718444 Ry
estimated scf accuracy < 0.00004564 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.70E-07, avg # of iterations = 2.6
total cpu time spent up to now is 1.3 secs
total energy = -15.79718949 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 5 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-09, avg # of iterations = 2.8
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k =-0.1259 0.1266 0.1266 ( 172 PWs) bands (ev):
-5.3920 5.0309 6.3202 6.4229 9.3771 9.7212 9.7812 11.8316
k =-0.3792 0.3784-0.1266 ( 177 PWs) bands (ev):
-4.3014 1.9337 4.2162 5.8767 9.6330 10.4684 10.6527 13.2061
k = 0.3807-0.3770 0.6332 ( 175 PWs) bands (ev):
-3.0273 -0.3334 4.2910 5.0355 9.0074 10.3225 10.9057 14.1706
k = 0.1274-0.1252 0.3799 ( 175 PWs) bands (ev):
-4.8345 3.4024 5.2785 5.3909 8.8618 10.6193 11.3290 11.5183
k =-0.1244 0.6332 0.1281 ( 182 PWs) bands (ev):
-3.7375 1.7038 3.8032 4.3468 8.0119 9.5357 12.9237 13.1994
k = 0.6354-0.1222 0.8880 ( 182 PWs) bands (ev):
-1.9527 -0.3340 2.3278 3.4675 9.0118 11.1094 12.2170 14.2886
k = 0.3821 0.1296 0.6347 ( 179 PWs) bands (ev):
-3.2465 0.7542 3.1245 4.5643 9.5511 10.2742 11.8759 12.7626
k =-0.1289-0.8865 0.1237 ( 183 PWs) bands (ev):
-2.1559 -0.2249 2.9502 3.8435 7.5348 8.5508 15.2278 15.4123
k =-0.3777 0.3799 0.3799 ( 177 PWs) bands (ev):
-3.8183 0.5102 5.4886 5.5622 8.5778 10.2091 10.2247 14.5643
k = 0.3821-0.3755 1.1398 ( 181 PWs) bands (ev):
-2.5198 -0.1317 2.4222 4.6881 8.5509 12.2818 12.4011 13.7960
k = 0.1274 0.1274 0.1274 ( 172 PWs) bands (ev):
-5.3880 5.1520 6.3087 6.3087 9.3051 9.7269 9.7269 11.9016
k = 0.3807 0.3807-0.1244 ( 177 PWs) bands (ev):
-4.2909 1.9264 4.2880 5.8156 9.5813 10.4530 10.6308 13.1208
k =-0.3814-0.3814-0.1289 ( 176 PWs) bands (ev):
-4.2786 2.0111 4.1834 5.7979 9.5279 10.4216 10.5912 13.1972
k =-0.3792-0.3792 0.6310 ( 172 PWs) bands (ev):
-3.0210 -0.3225 4.3280 4.9749 8.9673 10.3650 10.9109 14.3854
k = 0.3829 0.3829 0.6354 ( 176 PWs) bands (ev):
-2.9838 -0.2879 4.2408 4.9429 8.8967 10.2360 10.8329 14.2685
k =-0.1259-0.1259 0.3792 ( 175 PWs) bands (ev):
-4.8375 3.4112 5.2126 5.4150 8.8734 10.7286 11.3100 11.5783
k = 0.1281 0.1281 0.3807 ( 172 PWs) bands (ev):
-4.8218 3.4969 5.1986 5.3563 8.8309 10.5770 11.2991 11.5355
k = 0.6339 0.1289 0.1289 ( 182 PWs) bands (ev):
-3.7273 1.7399 3.8363 4.2550 7.9602 9.5814 12.8526 13.1543
k =-0.1252 0.6325-0.1252 ( 184 PWs) bands (ev):
-3.7452 1.7131 3.8464 4.2648 7.9741 9.6383 13.0017 13.2159
k =-0.1259-0.6310 0.8843 ( 183 PWs) bands (ev):
-1.9443 -0.3579 2.3041 3.5126 9.1126 10.9416 12.0891 14.4852
k = 0.1311 0.6362 0.8887 ( 182 PWs) bands (ev):
-1.9148 -0.3493 2.3165 3.4535 9.0015 11.0608 12.1056 14.4561
k =-0.8850-0.1274 0.6303 ( 183 PWs) bands (ev):
-1.9588 -0.3503 2.3114 3.5108 9.1285 10.9478 12.2291 14.2920
k = 0.1274-0.3777 0.6325 ( 182 PWs) bands (ev):
-3.2867 0.7017 3.1561 4.6282 9.6719 10.3749 11.7924 12.8049
k =-0.1237 0.3814 0.6339 ( 180 PWs) bands (ev):
-3.2658 0.6984 3.1866 4.5937 9.6365 10.2921 11.7690 12.8684
k =-0.6317 0.1259 0.3784 ( 180 PWs) bands (ev):
-3.2857 0.7198 3.1495 4.6154 9.5765 10.3801 11.9532 12.9054
k =-0.8858 0.1244 0.1244 ( 180 PWs) bands (ev):
-2.1537 -0.2100 3.0107 3.7576 7.4491 8.6858 15.3278 15.4364
k =-0.1296-0.8872-0.1296 ( 183 PWs) bands (ev):
-2.1389 -0.2276 3.0134 3.7541 7.4386 8.6569 15.2058 15.2759
k = 0.3821 0.3821 0.3821 ( 177 PWs) bands (ev):
-3.7833 0.5780 5.4518 5.4518 8.4519 10.1607 10.1607 14.4803
k =-0.3777-0.3777 1.1376 ( 178 PWs) bands (ev):
-2.4647 -0.1066 2.4029 4.6057 8.4577 12.2202 12.2922 13.9715
k = 0.3844 0.3844 1.1420 ( 179 PWs) bands (ev):
-2.4943 -0.1328 2.4549 4.6164 8.4754 12.3705 12.3873 13.9586
the Fermi energy is 6.2627 ev
the conduction Fermi energy is 7.4984 ev
! total energy = -15.79718969 Ry
estimated scf accuracy < 5.3E-09 Ry
smearing contrib. (-TS) = -0.00069344 Ry
internal energy E=F+TS = -15.79649625 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.15553347 Ry
hartree contribution = 1.00769407 Ry
xc contribution = -4.83779419 Ry
ewald contribution = -17.12192961 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00019467 -0.00019467 -0.00019467
atom 2 type 1 force = 0.00019467 0.00019467 0.00019467
Total force = 0.000477 Total SCF correction = 0.000020
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -1.55
-0.00001053 -0.00000424 -0.00000424 -1.55 -0.62 -0.62
-0.00000424 -0.00001053 -0.00000424 -0.62 -1.55 -0.62
-0.00000424 -0.00000424 -0.00001053 -0.62 -0.62 -1.55
Writing all to output data dir ./pwscf.save/
init_run : 0.04s CPU 0.04s WALL ( 2 calls)
electrons : 0.99s CPU 1.06s WALL ( 11 calls)
update_pot : 0.03s CPU 0.03s WALL ( 9 calls)
forces : 0.03s CPU 0.03s WALL ( 11 calls)
stress : 0.07s CPU 0.07s WALL ( 11 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 2 calls)
potinit : 0.00s CPU 0.00s WALL ( 2 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 2 calls)
Called by electrons:
c_bands : 0.88s CPU 0.94s WALL ( 52 calls)
sum_band : 0.10s CPU 0.11s WALL ( 52 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 56 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 52 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 3840 calls)
init_us_2:cp : 0.02s CPU 0.03s WALL ( 3840 calls)
cegterg : 0.85s CPU 0.91s WALL ( 1560 calls)
Called by *egterg:
cdiaghg : 0.22s CPU 0.24s WALL ( 4609 calls)
h_psi : 0.47s CPU 0.51s WALL ( 5149 calls)
g_psi : 0.00s CPU 0.00s WALL ( 3529 calls)
Called by h_psi:
h_psi:calbec : 0.03s CPU 0.03s WALL ( 5149 calls)
vloc_psi : 0.41s CPU 0.45s WALL ( 5149 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 5149 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 6799 calls)
fft : 0.01s CPU 0.01s WALL ( 228 calls)
ffts : 0.00s CPU 0.00s WALL ( 52 calls)
fftw : 0.43s CPU 0.46s WALL ( 76872 calls)
Parallel routines
PWSCF : 1.21s CPU 1.30s WALL
This run was terminated on: 16:45: 0 29Jul2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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