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|
Program PHONON v.6.3 starts on 23Nov2018 at 14:54: 3
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
Reading data from directory:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/LiCoO2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 153 75 25 2625 930 181
Max 154 76 26 2626 931 182
Sum 1225 607 203 21003 7445 1455
Check: negative core charge= -0.000058
Phonon calculation with DFPT+U; please cite
A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)
in publications or presentations arising from this work.
Calculation of q = 0.0000000 0.0000000 0.2500000
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 153 75 26 2625 930 187
Max 154 76 27 2626 931 188
Sum 1225 607 211 21003 7445 1497
Title:
phonons of LiCoO2 at finite q
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: be6bd9f12902551d80f7748aded6479c
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 58.93319 Co( 1.00)
O 6.00 15.99900 O ( 1.00)
Li 3.00 6.94000 Li( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Co 2 3.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0000000
k( 3) = ( -0.4402118 -0.2541564 0.0882097), wk = 0.0937500
k( 4) = ( -0.4402118 -0.2541564 0.3382097), wk = 0.0000000
k( 5) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0937500
k( 6) = ( 0.8804236 0.5083128 0.0735806), wk = 0.0000000
k( 7) = ( -0.4402118 0.2541564 0.1764194), wk = 0.0937500
k( 8) = ( -0.4402118 0.2541564 0.4264194), wk = 0.0000000
k( 9) = ( 0.8804236 1.0166256 -0.0882097), wk = 0.1875000
k( 10) = ( 0.8804236 1.0166256 0.1617903), wk = 0.0000000
k( 11) = ( 0.4402118 0.7624692 0.0000000), wk = 0.1875000
k( 12) = ( 0.4402118 0.7624692 0.2500000), wk = 0.0000000
k( 13) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0937500
k( 14) = ( 0.8804236 -0.5083128 -0.1028387), wk = 0.0000000
k( 15) = ( 0.0000000 0.0000000 0.2646291), wk = 0.0312500
k( 16) = ( 0.0000000 0.0000000 0.5146291), wk = 0.0000000
k( 17) = ( 1.3206354 0.7624692 0.0000000), wk = 0.0937500
k( 18) = ( 1.3206354 0.7624692 0.2500000), wk = 0.0000000
k( 19) = ( 0.8804236 0.5083128 0.0882097), wk = 0.0937500
k( 20) = ( 0.8804236 0.5083128 0.3382097), wk = 0.0000000
k( 21) = ( 1.3206354 -0.7624692 -0.2646291), wk = 0.0937500
k( 22) = ( 1.3206354 -0.7624692 -0.0146291), wk = 0.0000000
k( 23) = ( 0.8804236 -1.0166256 -0.1764194), wk = 0.1875000
k( 24) = ( 0.8804236 -1.0166256 0.0735806), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
k( 26) = ( 0.0000000 0.0000000 -0.2792581), wk = 0.0000000
k( 27) = ( 0.4402118 0.2541564 -0.0882097), wk = 0.0937500
k( 28) = ( 0.4402118 0.2541564 0.1617903), wk = 0.0000000
k( 29) = ( 0.4402118 -0.2541564 -0.1764194), wk = 0.0937500
k( 30) = ( 0.4402118 -0.2541564 0.0735806), wk = 0.0000000
k( 31) = ( -0.8804236 -1.0166256 0.0882097), wk = 0.1875000
k( 32) = ( -0.8804236 -1.0166256 0.3382097), wk = 0.0000000
k( 33) = ( 0.0000000 0.0000000 -0.2646291), wk = 0.0312500
k( 34) = ( 0.0000000 0.0000000 -0.0146291), wk = 0.0000000
k( 35) = ( -1.3206354 -0.7624692 -0.0000000), wk = 0.0937500
k( 36) = ( -1.3206354 -0.7624692 0.2500000), wk = 0.0000000
k( 37) = ( -0.8804236 -0.5083128 -0.0882097), wk = 0.0937500
k( 38) = ( -0.8804236 -0.5083128 0.1617903), wk = 0.0000000
k( 39) = ( -1.3206354 0.7624692 0.2646291), wk = 0.0937500
k( 40) = ( -1.3206354 0.7624692 0.5146291), wk = 0.0000000
Dense grid: 21003 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 7445 G-vectors FFT dimensions: ( 40, 40, 40)
Estimated max dynamical RAM per process > 15.96 MB
Estimated total dynamical RAM > 127.66 MB
Check: negative core charge= -0.000058
The potential is recalculated from file :
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/_ph0/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.59507
eigenvalues:
0.493 0.493 1.104 1.104 1.104
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.463 0.186 0.018 0.333 0.000
0.186 0.463 0.333 0.018 0.000
0.101 0.250 0.615 0.034 0.000
0.250 0.101 0.034 0.615 0.000
occupations:
1.104 0.000 0.000 0.000 0.000
0.000 0.707 0.000 -0.000 -0.292
0.000 0.000 0.707 -0.292 0.000
0.000 -0.000 -0.292 0.889 -0.000
0.000 -0.292 0.000 -0.000 0.889
N of occupied +U levels = 8.595073
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.13E-11, avg # of iterations = 14.1
total cpu time spent up to now is 2.9 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 929 PWs) bands (ev):
-84.2661 -47.6065 -47.6065 -47.5291 -33.3919 -9.3315 -7.5223 3.0302
5.3697 5.3697 8.3660 8.3660 8.5809 8.7028 8.7028 9.5355
k = 0.0000 0.0000 0.2500 ( 951 PWs) bands (ev):
-84.2666 -47.6342 -47.6342 -47.5852 -33.3901 -9.2869 -7.6135 3.3899
5.3606 5.3606 7.8805 8.2584 8.2584 8.6721 8.6721 9.6834
k =-0.4402-0.2542 0.0882 ( 927 PWs) bands (ev):
-84.2593 -47.6547 -47.6177 -47.5464 -33.3704 -8.6438 -7.4423 3.9126
4.4060 5.7598 5.8660 7.0261 8.2064 8.8624 9.4599 9.8180
k =-0.4402-0.2542 0.3382 ( 930 PWs) bands (ev):
-84.2594 -47.6489 -47.6216 -47.5609 -33.3696 -8.5610 -7.5600 3.9386
4.8541 5.5727 5.9157 6.9331 8.0089 8.6597 9.3865 9.9845
k = 0.8804 0.5083-0.1764 ( 934 PWs) bands (ev):
-84.2576 -47.7056 -47.6413 -47.5705 -33.3490 -7.6782 -7.5287 2.8134
5.0369 5.1021 5.7469 7.1947 7.3594 8.5468 8.9973 9.4718
k = 0.8804 0.5083 0.0736 ( 924 PWs) bands (ev):
-84.2574 -47.6882 -47.6327 -47.5556 -33.3509 -7.6657 -7.5355 2.7688
4.5353 5.7001 5.8215 7.2499 7.2681 8.5415 9.0374 9.4904
k =-0.4402 0.2542 0.1764 ( 937 PWs) bands (ev):
-84.2595 -47.6631 -47.6294 -47.5791 -33.3717 -8.6289 -7.4646 4.0573
4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623
k =-0.4402 0.2542 0.4264 ( 929 PWs) bands (ev):
-84.2595 -47.6550 -47.6320 -47.5425 -33.3707 -8.5415 -7.5873 4.0647
4.6154 5.6966 5.8933 7.0140 8.0412 8.6891 9.3575 9.9181
k = 0.8804 1.0166-0.0882 ( 926 PWs) bands (ev):
-84.2553 -47.6756 -47.6425 -47.5577 -33.3511 -7.7725 -7.4392 3.8114
4.0207 5.2637 5.8661 6.4160 7.2456 8.8830 9.2108 9.7128
k = 0.8804 1.0166 0.1618 ( 916 PWs) bands (ev):
-84.2551 -47.6654 -47.6272 -47.5381 -33.3516 -7.7169 -7.4953 3.7618
3.8892 5.5588 5.8428 6.2840 7.5357 8.9088 9.2271 9.6930
k = 0.4402 0.7625 0.0000 ( 927 PWs) bands (ev):
-84.2553 -47.6742 -47.6398 -47.5610 -33.3504 -7.8138 -7.3972 3.9013
4.1760 4.9808 6.0251 6.3467 6.9875 8.8740 9.2552 9.7528
k = 0.4402 0.7625 0.2500 ( 926 PWs) bands (ev):
-84.2553 -47.6753 -47.6426 -47.5577 -33.3511 -7.7764 -7.4351 3.8181
4.0332 5.2397 5.8735 6.4210 7.2213 8.8837 9.2116 9.7175
k = 0.8804-0.5083-0.3528 ( 928 PWs) bands (ev):
-84.2575 -47.7027 -47.6503 -47.5516 -33.3537 -7.6500 -7.5455 2.6920
4.2873 5.9102 6.0919 7.1055 7.3134 8.5130 8.9883 9.4353
k = 0.8804-0.5083-0.1028 ( 918 PWs) bands (ev):
-84.2573 -47.6862 -47.6294 -47.5310 -33.3512 -7.6632 -7.5368 2.7627
4.4913 5.7842 5.8431 7.2282 7.2811 8.5588 9.0442 9.5085
k = 0.0000 0.0000 0.2646 ( 951 PWs) bands (ev):
-84.2666 -47.6342 -47.6342 -47.5851 -33.3899 -9.2823 -7.6223 3.4278
5.3615 5.3615 7.8188 8.2596 8.2596 8.6690 8.6690 9.6928
k = 0.0000 0.0000 0.5146 ( 930 PWs) bands (ev):
-84.2664 -47.6030 -47.6030 -47.5605 -33.3869 -9.2244 -7.7250 3.9710
5.4048 5.4048 7.0757 8.3337 8.3337 8.6297 8.6297 9.8636
k = 1.3206 0.7625 0.0000 ( 930 PWs) bands (ev):
-84.2594 -47.6487 -47.6217 -47.5610 -33.3696 -8.5559 -7.5671 3.9435
4.8756 5.5613 5.9183 6.9311 7.9992 8.6520 9.3828 9.9879
k = 1.3206 0.7625 0.2500 ( 930 PWs) bands (ev):
-84.2595 -47.6542 -47.6326 -47.5470 -33.3705 -8.5342 -7.5969 4.0541
4.6757 5.6744 5.9048 6.9863 8.0068 8.6708 9.3470 9.9351
k = 0.8804 0.5083 0.0882 ( 920 PWs) bands (ev):
-84.2573 -47.6862 -47.6299 -47.5407 -33.3510 -7.6644 -7.5362 2.7665
4.5129 5.7424 5.8350 7.2391 7.2759 8.5506 9.0437 9.5003
k = 0.8804 0.5083 0.3382 ( 928 PWs) bands (ev):
-84.2575 -47.7026 -47.6503 -47.5516 -33.3537 -7.6501 -7.5455 2.6922
4.2881 5.9098 6.0906 7.1060 7.3134 8.5133 8.9883 9.4354
k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev):
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9318
k = 1.3206-0.7625-0.0146 ( 930 PWs) bands (ev):
-84.2594 -47.6484 -47.6217 -47.5610 -33.3696 -8.5510 -7.5738 3.9486
4.8938 5.5520 5.9206 6.9295 7.9900 8.6456 9.3791 9.9904
k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev):
-84.2551 -47.6683 -47.6309 -47.5313 -33.3515 -7.7167 -7.4955 3.7611
3.8884 5.5594 5.8424 6.2880 7.5347 8.9191 9.2312 9.6803
k = 0.8804-1.0166 0.0736 ( 930 PWs) bands (ev):
-84.2554 -47.6782 -47.6480 -47.5691 -33.3513 -7.7686 -7.4435 3.8012
4.0045 5.2842 5.8550 6.4076 7.2693 8.8720 9.1995 9.7040
k = 0.0000 0.0000-0.5293 ( 930 PWs) bands (ev):
-84.2664 -47.6031 -47.6031 -47.5605 -33.3869 -9.2242 -7.7254 3.9733
5.4048 5.4048 7.0726 8.3337 8.3337 8.6295 8.6295 9.8637
k = 0.0000 0.0000-0.2793 ( 951 PWs) bands (ev):
-84.2667 -47.6341 -47.6341 -47.5849 -33.3897 -9.2776 -7.6311 3.4666
5.3623 5.3623 7.7572 8.2608 8.2608 8.6658 8.6658 9.7016
k = 0.4402 0.2542-0.0882 ( 927 PWs) bands (ev):
-84.2593 -47.6547 -47.6177 -47.5464 -33.3704 -8.6438 -7.4423 3.9126
4.4060 5.7598 5.8660 7.0261 8.2064 8.8624 9.4599 9.8180
k = 0.4402 0.2542 0.1618 ( 939 PWs) bands (ev):
-84.2596 -47.6712 -47.6297 -47.5800 -33.3717 -8.6330 -7.4588 4.0408
4.2426 5.7308 5.8314 7.0586 8.3355 8.8743 9.3964 9.6527
k = 0.4402-0.2542-0.1764 ( 937 PWs) bands (ev):
-84.2595 -47.6631 -47.6294 -47.5791 -33.3717 -8.6289 -7.4646 4.0573
4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623
k = 0.4402-0.2542 0.0736 ( 931 PWs) bands (ev):
-84.2594 -47.6562 -47.6233 -47.5587 -33.3706 -8.6466 -7.4385 3.9132
4.3860 5.7548 5.8561 7.0270 8.2202 8.8735 9.4545 9.7813
k =-0.8804-1.0166 0.0882 ( 926 PWs) bands (ev):
-84.2553 -47.6756 -47.6425 -47.5577 -33.3511 -7.7725 -7.4392 3.8114
4.0207 5.2637 5.8661 6.4160 7.2456 8.8830 9.2108 9.7128
k =-0.8804-1.0166 0.3382 ( 928 PWs) bands (ev):
-84.2554 -47.6720 -47.6485 -47.5598 -33.3505 -7.8138 -7.3973 3.9023
4.1730 4.9792 6.0186 6.3505 6.9885 8.8722 9.2419 9.7586
k = 0.0000 0.0000-0.2646 ( 951 PWs) bands (ev):
-84.2666 -47.6342 -47.6342 -47.5851 -33.3899 -9.2823 -7.6223 3.4278
5.3615 5.3615 7.8188 8.2596 8.2596 8.6690 8.6690 9.6928
k = 0.0000 0.0000-0.0146 ( 929 PWs) bands (ev):
-84.2661 -47.6064 -47.6064 -47.5290 -33.3919 -9.3313 -7.5226 3.0316
5.3698 5.3698 8.3660 8.3660 8.5776 8.7027 8.7027 9.5368
k =-1.3206-0.7625-0.0000 ( 930 PWs) bands (ev):
-84.2594 -47.6487 -47.6217 -47.5610 -33.3696 -8.5559 -7.5671 3.9435
4.8756 5.5613 5.9183 6.9311 7.9992 8.6520 9.3828 9.9879
k =-1.3206-0.7625 0.2500 ( 932 PWs) bands (ev):
-84.2594 -47.6617 -47.6205 -47.5607 -33.3705 -8.6411 -7.4468 3.9055
4.4151 5.7489 5.8641 7.0236 8.1914 8.8350 9.4664 9.8223
k =-0.8804-0.5083-0.0882 ( 920 PWs) bands (ev):
-84.2573 -47.6862 -47.6299 -47.5407 -33.3510 -7.6644 -7.5362 2.7665
4.5129 5.7424 5.8350 7.2391 7.2759 8.5506 9.0437 9.5003
k =-0.8804-0.5083 0.1618 ( 934 PWs) bands (ev):
-84.2576 -47.7056 -47.6412 -47.5704 -33.3490 -7.6781 -7.5287 2.8132
5.0209 5.1185 5.7471 7.1950 7.3589 8.5466 8.9973 9.4717
k =-1.3206 0.7625 0.2646 ( 927 PWs) bands (ev):
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9318
k =-1.3206 0.7625 0.5146 ( 940 PWs) bands (ev):
-84.2596 -47.6645 -47.6410 -47.5804 -33.3718 -8.6251 -7.4710 4.0675
4.2459 5.7266 5.8352 7.0443 8.3194 8.8473 9.3745 9.6732
highest occupied level (ev): 9.9879
Writing output data file LiCoO2.save/
phonons of LiCoO2 at finite q
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Hubbard parameters:
U ( 1) = 3.00000000
celldm(1)= 9.37050 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.83874 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.2840 -0.1639 0.9447 )
a(2) = ( 0.0000 0.3279 0.9447 )
a(3) = ( -0.2840 -0.1639 0.9447 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.7608 -1.0166 0.3528 )
b(2) = ( 0.0000 2.0333 0.3528 )
b(3) = ( -1.7608 -1.0166 0.3528 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Co 58.9332 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 O 15.9990 tau( 2) = ( 0.00000 -0.00000 0.73827 )
3 O 15.9990 tau( 3) = ( 0.00000 -0.00000 2.09589 )
4 Li 6.9400 tau( 4) = ( 0.00000 -0.00000 1.41708 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 711.7308 ( 2626 G-vectors) FFT grid: ( 54, 54, 54)
G cutoff = 355.8654 ( 931 G-vectors) smooth grid: ( 40, 40, 40)
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0000000
k( 3) = ( -0.4402118 -0.2541564 0.0882097), wk = 0.0937500
k( 4) = ( -0.4402118 -0.2541564 0.3382097), wk = 0.0000000
k( 5) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0937500
k( 6) = ( 0.8804236 0.5083128 0.0735806), wk = 0.0000000
k( 7) = ( -0.4402118 0.2541564 0.1764194), wk = 0.0937500
k( 8) = ( -0.4402118 0.2541564 0.4264194), wk = 0.0000000
k( 9) = ( 0.8804236 1.0166256 -0.0882097), wk = 0.1875000
k( 10) = ( 0.8804236 1.0166256 0.1617903), wk = 0.0000000
k( 11) = ( 0.4402118 0.7624692 0.0000000), wk = 0.1875000
k( 12) = ( 0.4402118 0.7624692 0.2500000), wk = 0.0000000
k( 13) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0937500
k( 14) = ( 0.8804236 -0.5083128 -0.1028387), wk = 0.0000000
k( 15) = ( 0.0000000 0.0000000 0.2646291), wk = 0.0312500
k( 16) = ( 0.0000000 0.0000000 0.5146291), wk = 0.0000000
k( 17) = ( 1.3206354 0.7624692 0.0000000), wk = 0.0937500
k( 18) = ( 1.3206354 0.7624692 0.2500000), wk = 0.0000000
k( 19) = ( 0.8804236 0.5083128 0.0882097), wk = 0.0937500
k( 20) = ( 0.8804236 0.5083128 0.3382097), wk = 0.0000000
k( 21) = ( 1.3206354 -0.7624692 -0.2646291), wk = 0.0937500
k( 22) = ( 1.3206354 -0.7624692 -0.0146291), wk = 0.0000000
k( 23) = ( 0.8804236 -1.0166256 -0.1764194), wk = 0.1875000
k( 24) = ( 0.8804236 -1.0166256 0.0735806), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
k( 26) = ( 0.0000000 0.0000000 -0.2792581), wk = 0.0000000
k( 27) = ( 0.4402118 0.2541564 -0.0882097), wk = 0.0937500
k( 28) = ( 0.4402118 0.2541564 0.1617903), wk = 0.0000000
k( 29) = ( 0.4402118 -0.2541564 -0.1764194), wk = 0.0937500
k( 30) = ( 0.4402118 -0.2541564 0.0735806), wk = 0.0000000
k( 31) = ( -0.8804236 -1.0166256 0.0882097), wk = 0.1875000
k( 32) = ( -0.8804236 -1.0166256 0.3382097), wk = 0.0000000
k( 33) = ( 0.0000000 0.0000000 -0.2646291), wk = 0.0312500
k( 34) = ( 0.0000000 0.0000000 -0.0146291), wk = 0.0000000
k( 35) = ( -1.3206354 -0.7624692 -0.0000000), wk = 0.0937500
k( 36) = ( -1.3206354 -0.7624692 0.2500000), wk = 0.0000000
k( 37) = ( -0.8804236 -0.5083128 -0.0882097), wk = 0.0937500
k( 38) = ( -0.8804236 -0.5083128 0.1617903), wk = 0.0000000
k( 39) = ( -1.3206354 0.7624692 0.2646291), wk = 0.0937500
k( 40) = ( -1.3206354 0.7624692 0.5146291), wk = 0.0000000
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: be6bd9f12902551d80f7748aded6479c
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 8 irreducible representations
Representation 1 1 modes -A_1 L_1 To be done
Representation 2 1 modes -A_1 L_1 To be done
Representation 3 1 modes -A_1 L_1 To be done
Representation 4 1 modes -A_1 L_1 To be done
Representation 5 2 modes -E L_3 To be done
Representation 6 2 modes -E L_3 To be done
Representation 7 2 modes -E L_3 To be done
Representation 8 2 modes -E L_3 To be done
Atomic wfc used for the DFT+U projector are NOT orthogonalized
Calculating the dnsbare matrix...
Calculating the dnsorth_cart matrix...
Alpha used in Ewald sum = 2.8000
Calculating the d2ns_bare matrix. It might take a while!
k point # 1 out of 20
k point # 2 out of 20
k point # 3 out of 20
k point # 4 out of 20
k point # 5 out of 20
k point # 6 out of 20
k point # 7 out of 20
k point # 8 out of 20
k point # 9 out of 20
k point # 10 out of 20
k point # 11 out of 20
k point # 12 out of 20
k point # 13 out of 20
k point # 14 out of 20
k point # 15 out of 20
k point # 16 out of 20
k point # 17 out of 20
k point # 18 out of 20
k point # 19 out of 20
k point # 20 out of 20
PHONON : 35.52s CPU 36.12s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 37.5 secs av.it.: 8.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-05
iter # 2 total cpu time : 39.2 secs av.it.: 16.4
thresh= 6.803E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-04
iter # 3 total cpu time : 40.8 secs av.it.: 14.8
thresh= 1.542E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.407E-05
iter # 4 total cpu time : 42.4 secs av.it.: 14.6
thresh= 8.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.309E-07
iter # 5 total cpu time : 44.2 secs av.it.: 17.7
thresh= 9.648E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-06
iter # 6 total cpu time : 46.0 secs av.it.: 16.9
thresh= 1.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-08
iter # 7 total cpu time : 47.9 secs av.it.: 18.2
thresh= 1.586E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-09
iter # 8 total cpu time : 49.7 secs av.it.: 18.0
thresh= 5.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-09
iter # 9 total cpu time : 51.3 secs av.it.: 15.1
thresh= 3.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-10
iter # 10 total cpu time : 53.2 secs av.it.: 17.8
thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.953E-11
iter # 11 total cpu time : 54.9 secs av.it.: 16.0
thresh= 7.038E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E-11
iter # 12 total cpu time : 56.7 secs av.it.: 17.9
thresh= 4.939E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.443E-11
iter # 13 total cpu time : 58.5 secs av.it.: 16.9
thresh= 3.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-13
iter # 14 total cpu time : 60.3 secs av.it.: 18.2
thresh= 4.055E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.007E-13
iter # 15 total cpu time : 62.1 secs av.it.: 16.6
thresh= 7.751E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-14
iter # 16 total cpu time : 63.9 secs av.it.: 18.4
thresh= 1.258E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-13
iter # 17 total cpu time : 65.5 secs av.it.: 14.6
thresh= 3.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.835E-14
iter # 18 total cpu time : 67.0 secs av.it.: 14.0
thresh= 2.614E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-14
iter # 19 total cpu time : 68.8 secs av.it.: 17.4
thresh= 1.910E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 72.3 secs av.it.: 12.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03
iter # 2 total cpu time : 74.1 secs av.it.: 17.6
thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-02
iter # 3 total cpu time : 75.7 secs av.it.: 14.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.436E-04
iter # 4 total cpu time : 77.4 secs av.it.: 16.6
thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05
iter # 5 total cpu time : 79.3 secs av.it.: 18.4
thresh= 4.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05
iter # 6 total cpu time : 81.0 secs av.it.: 16.4
thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.686E-07
iter # 7 total cpu time : 82.6 secs av.it.: 15.8
thresh= 8.177E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-07
iter # 8 total cpu time : 84.5 secs av.it.: 18.2
thresh= 4.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.673E-08
iter # 9 total cpu time : 86.2 secs av.it.: 16.4
thresh= 2.770E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.328E-08
iter # 10 total cpu time : 87.9 secs av.it.: 16.4
thresh= 2.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-09
iter # 11 total cpu time : 89.8 secs av.it.: 17.9
thresh= 5.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.838E-09
iter # 12 total cpu time : 91.5 secs av.it.: 16.4
thresh= 6.195E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-10
iter # 13 total cpu time : 93.4 secs av.it.: 18.7
thresh= 1.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.774E-10
iter # 14 total cpu time : 95.1 secs av.it.: 16.4
thresh= 2.185E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.182E-10
iter # 15 total cpu time : 96.7 secs av.it.: 15.7
thresh= 1.477E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-11
iter # 16 total cpu time : 98.5 secs av.it.: 17.4
thresh= 6.774E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.847E-12
iter # 17 total cpu time : 100.4 secs av.it.: 18.1
thresh= 1.961E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.185E-12
iter # 18 total cpu time : 102.4 secs av.it.: 19.5
thresh= 1.785E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.369E-12
iter # 19 total cpu time : 104.2 secs av.it.: 18.0
thresh= 3.061E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.103E-13
iter # 20 total cpu time : 106.1 secs av.it.: 18.2
thresh= 9.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.753E-14
iter # 21 total cpu time : 108.0 secs av.it.: 19.3
thresh= 2.784E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.848E-13
iter # 22 total cpu time : 109.8 secs av.it.: 17.2
thresh= 5.336E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.758E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 113.4 secs av.it.: 13.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-02
iter # 2 total cpu time : 115.2 secs av.it.: 17.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-01
iter # 3 total cpu time : 116.9 secs av.it.: 16.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-04
iter # 4 total cpu time : 118.7 secs av.it.: 17.4
thresh= 1.328E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.363E-04
iter # 5 total cpu time : 120.3 secs av.it.: 14.9
thresh= 2.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.739E-06
iter # 6 total cpu time : 122.2 secs av.it.: 17.6
thresh= 1.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.310E-07
iter # 7 total cpu time : 124.0 secs av.it.: 16.6
thresh= 8.550E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-08
iter # 8 total cpu time : 125.9 secs av.it.: 18.8
thresh= 1.275E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.904E-09
iter # 9 total cpu time : 127.6 secs av.it.: 16.9
thresh= 5.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.010E-10
iter # 10 total cpu time : 129.5 secs av.it.: 18.4
thresh= 3.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.145E-10
iter # 11 total cpu time : 131.4 secs av.it.: 17.2
thresh= 1.773E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-10
iter # 12 total cpu time : 133.2 secs av.it.: 17.5
thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.835E-12
iter # 13 total cpu time : 134.9 secs av.it.: 16.3
thresh= 1.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.807E-13
iter # 14 total cpu time : 136.7 secs av.it.: 17.2
thresh= 9.384E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.892E-13
iter # 15 total cpu time : 138.4 secs av.it.: 16.1
thresh= 9.430E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.794E-13
iter # 16 total cpu time : 140.2 secs av.it.: 17.1
thresh= 4.236E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 143.6 secs av.it.: 12.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03
iter # 2 total cpu time : 145.4 secs av.it.: 17.6
thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-02
iter # 3 total cpu time : 147.0 secs av.it.: 14.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.436E-04
iter # 4 total cpu time : 148.7 secs av.it.: 16.6
thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05
iter # 5 total cpu time : 150.6 secs av.it.: 18.4
thresh= 4.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05
iter # 6 total cpu time : 152.3 secs av.it.: 16.4
thresh= 3.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.685E-07
iter # 7 total cpu time : 154.0 secs av.it.: 15.9
thresh= 8.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-07
iter # 8 total cpu time : 155.9 secs av.it.: 18.2
thresh= 4.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.674E-08
iter # 9 total cpu time : 157.6 secs av.it.: 16.4
thresh= 2.770E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.329E-08
iter # 10 total cpu time : 159.3 secs av.it.: 16.5
thresh= 2.081E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-09
iter # 11 total cpu time : 161.1 secs av.it.: 17.9
thresh= 5.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.836E-09
iter # 12 total cpu time : 162.9 secs av.it.: 16.4
thresh= 6.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.168E-10
iter # 13 total cpu time : 164.8 secs av.it.: 18.6
thresh= 1.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.733E-10
iter # 14 total cpu time : 166.5 secs av.it.: 16.4
thresh= 2.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-10
iter # 15 total cpu time : 168.1 secs av.it.: 15.7
thresh= 1.474E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.624E-11
iter # 16 total cpu time : 169.9 secs av.it.: 17.4
thresh= 6.800E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.934E-12
iter # 17 total cpu time : 171.8 secs av.it.: 18.1
thresh= 1.983E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.034E-12
iter # 18 total cpu time : 173.9 secs av.it.: 19.4
thresh= 1.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.782E-12
iter # 19 total cpu time : 175.8 secs av.it.: 18.0
thresh= 2.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.730E-13
iter # 20 total cpu time : 177.7 secs av.it.: 18.2
thresh= 9.343E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-14
iter # 21 total cpu time : 179.7 secs av.it.: 19.2
thresh= 2.741E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-13
iter # 22 total cpu time : 181.5 secs av.it.: 17.1
thresh= 5.077E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.764E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 186.6 secs av.it.: 12.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07
iter # 2 total cpu time : 191.1 secs av.it.: 23.3
thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-09
iter # 3 total cpu time : 195.7 secs av.it.: 23.9
thresh= 4.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10
iter # 4 total cpu time : 200.1 secs av.it.: 22.7
thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-12
iter # 5 total cpu time : 204.6 secs av.it.: 23.7
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.170E-14
iter # 6 total cpu time : 209.4 secs av.it.: 24.6
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 modes # 7 8
Self-consistent Calculation
iter # 1 total cpu time : 214.5 secs av.it.: 12.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07
iter # 2 total cpu time : 219.1 secs av.it.: 23.3
thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-09
iter # 3 total cpu time : 223.8 secs av.it.: 23.9
thresh= 4.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10
iter # 4 total cpu time : 228.2 secs av.it.: 22.7
thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-12
iter # 5 total cpu time : 232.8 secs av.it.: 23.7
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.170E-14
iter # 6 total cpu time : 237.6 secs av.it.: 24.6
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 7 modes # 9 10
Self-consistent Calculation
iter # 1 total cpu time : 241.8 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.345E-08
iter # 2 total cpu time : 245.8 secs av.it.: 20.0
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-09
iter # 3 total cpu time : 249.9 secs av.it.: 20.4
thresh= 5.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.938E-12
iter # 4 total cpu time : 254.2 secs av.it.: 21.8
thresh= 2.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.407E-13
iter # 5 total cpu time : 258.4 secs av.it.: 21.6
thresh= 6.639E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.840E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 11 12
Self-consistent Calculation
iter # 1 total cpu time : 264.0 secs av.it.: 13.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-06
iter # 2 total cpu time : 268.3 secs av.it.: 21.8
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-08
iter # 3 total cpu time : 272.7 secs av.it.: 22.5
thresh= 1.660E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-10
iter # 4 total cpu time : 277.1 secs av.it.: 22.6
thresh= 1.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-12
iter # 5 total cpu time : 281.6 secs av.it.: 22.8
thresh= 2.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.005E-14
iter # 6 total cpu time : 286.1 secs av.it.: 23.4
thresh= 2.001E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.250000000
2 0.000000000 0.000000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.250000000 )
**************************************************************************
freq ( 1) = 0.578929 [THz] = 19.310990 [cm-1]
freq ( 2) = 0.578929 [THz] = 19.310990 [cm-1]
freq ( 3) = 5.148727 [THz] = 171.743042 [cm-1]
freq ( 4) = 6.804171 [THz] = 226.962705 [cm-1]
freq ( 5) = 6.804171 [THz] = 226.962705 [cm-1]
freq ( 6) = 14.170527 [THz] = 472.677900 [cm-1]
freq ( 7) = 14.170527 [THz] = 472.677900 [cm-1]
freq ( 8) = 14.746859 [THz] = 491.902252 [cm-1]
freq ( 9) = 15.879150 [THz] = 529.671418 [cm-1]
freq ( 10) = 15.879150 [THz] = 529.671418 [cm-1]
freq ( 11) = 18.062467 [THz] = 602.499037 [cm-1]
freq ( 12) = 19.614181 [THz] = 654.258645 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 19.3 [cm-1] --> E L_3
freq ( 3 - 3) = 171.7 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 227.0 [cm-1] --> E L_3
freq ( 6 - 7) = 472.7 [cm-1] --> E L_3
freq ( 8 - 8) = 491.9 [cm-1] --> A_1 L_1
freq ( 9 - 10) = 529.7 [cm-1] --> E L_3
freq ( 11 - 11) = 602.5 [cm-1] --> A_1 L_1
freq ( 12 - 12) = 654.3 [cm-1] --> A_1 L_1
init_run : 0.29s CPU 0.30s WALL ( 1 calls)
electrons : 2.56s CPU 2.62s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.24s CPU 0.25s WALL ( 1 calls)
Called by electrons:
c_bands : 2.56s CPU 2.62s WALL ( 1 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls)
newd : 0.02s CPU 0.03s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.20s WALL ( 3080 calls)
cegterg : 2.33s CPU 2.39s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 181.87s CPU 186.16s WALL ( 70007 calls)
s_psi : 3.36s CPU 4.03s WALL ( 283251 calls)
g_psi : 0.00s CPU 0.01s WALL ( 563 calls)
cdiaghg : 0.38s CPU 0.38s WALL ( 603 calls)
Called by h_psi:
h_psi:pot : 179.26s CPU 183.58s WALL ( 70007 calls)
h_psi:calbec : 2.51s CPU 3.26s WALL ( 70007 calls)
vloc_psi : 175.12s CPU 178.62s WALL ( 70007 calls)
add_vuspsi : 1.52s CPU 1.53s WALL ( 70007 calls)
vhpsi : 2.46s CPU 2.36s WALL ( 70007 calls)
General routines
calbec : 11.57s CPU 12.04s WALL ( 357238 calls)
fft : 4.55s CPU 4.67s WALL ( 2316 calls)
ffts : 0.09s CPU 0.10s WALL ( 612 calls)
fftw : 186.33s CPU 184.56s WALL ( 1680860 calls)
interpolate : 0.16s CPU 0.20s WALL ( 264 calls)
davcio : 0.39s CPU 0.70s WALL ( 97282 calls)
Parallel routines
fft_scatt_xy : 14.39s CPU 17.48s WALL ( 1683788 calls)
fft_scatt_yz : 95.83s CPU 85.45s WALL ( 1683788 calls)
Hubbard U routines
vhpsi : 2.46s CPU 2.36s WALL ( 70007 calls)
PHONON : 4m41.41s CPU 4m47.89s WALL
INITIALIZATION:
phq_setup : 0.04s CPU 0.04s WALL ( 1 calls)
phq_init : 30.90s CPU 31.39s WALL ( 1 calls)
phq_init : 30.90s CPU 31.39s WALL ( 1 calls)
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
init_vloc : 0.06s CPU 0.06s WALL ( 2 calls)
init_us_1 : 0.34s CPU 0.34s WALL ( 2 calls)
newd : 0.02s CPU 0.03s WALL ( 2 calls)
dvanqq : 0.15s CPU 0.15s WALL ( 1 calls)
drho : 0.84s CPU 0.87s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 28.58s CPU 29.04s WALL ( 1 calls)
phqscf : 245.89s CPU 251.76s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 245.89s CPU 251.76s WALL ( 1 calls)
solve_linter : 232.07s CPU 237.87s WALL ( 8 calls)
drhodv : 0.11s CPU 0.11s WALL ( 8 calls)
dynmat0 : 28.58s CPU 29.04s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.17s CPU 0.17s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 245.89s CPU 251.76s WALL ( 1 calls)
solve_linter : 232.07s CPU 237.87s WALL ( 8 calls)
solve_linter : 232.07s CPU 237.87s WALL ( 8 calls)
dvqpsi_us : 1.16s CPU 1.18s WALL ( 240 calls)
ortho : 0.38s CPU 0.42s WALL ( 2500 calls)
cgsolve : 192.81s CPU 197.44s WALL ( 2500 calls)
incdrhoscf : 9.90s CPU 10.17s WALL ( 2500 calls)
addusddens : 1.98s CPU 2.00s WALL ( 110 calls)
vpsifft : 8.81s CPU 9.05s WALL ( 2260 calls)
dv_of_drho : 1.16s CPU 1.17s WALL ( 125 calls)
mix_pot : 0.28s CPU 0.40s WALL ( 102 calls)
psymdvscf : 5.33s CPU 5.34s WALL ( 102 calls)
newdq : 2.08s CPU 2.14s WALL ( 102 calls)
adddvscf : 0.21s CPU 0.20s WALL ( 2260 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dvqpsi_us : 1.16s CPU 1.18s WALL ( 240 calls)
dvqpsi_us_on : 0.21s CPU 0.21s WALL ( 240 calls)
cgsolve : 192.81s CPU 197.44s WALL ( 2500 calls)
ch_psi : 189.62s CPU 194.46s WALL ( 69364 calls)
ch_psi : 189.62s CPU 194.46s WALL ( 69364 calls)
h_psi : 181.87s CPU 186.16s WALL ( 70007 calls)
last : 7.97s CPU 8.01s WALL ( 69364 calls)
h_psi : 181.87s CPU 186.16s WALL ( 70007 calls)
add_vuspsi : 1.52s CPU 1.53s WALL ( 70007 calls)
incdrhoscf : 9.90s CPU 10.17s WALL ( 2500 calls)
addusdbec : 0.29s CPU 0.26s WALL ( 2740 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dnsq_bare : 0.15s CPU 0.15s WALL ( 1 calls)
dwfc : 0.32s CPU 0.43s WALL ( 277900 calls)
swfc : 6.58s CPU 7.08s WALL ( 141300 calls)
delta_sphi : 4.51s CPU 4.43s WALL ( 25200 calls)
dnsq_orth : 1.01s CPU 1.02s WALL ( 1 calls)
d2nsq_bare_k : 27.92s CPU 28.34s WALL ( 23400 calls)
dnsq_scf : 0.11s CPU 0.13s WALL ( 94 calls)
adddvhubscf : 0.38s CPU 0.38s WALL ( 2260 calls)
dynmat_hub_b : 28.37s CPU 28.82s WALL ( 1 calls)
dvqhub_barep : 3.67s CPU 3.71s WALL ( 160 calls)
dvqhub_barep : 3.67s CPU 3.71s WALL ( 160 calls)
dynmat_hub_s : 13.68s CPU 13.76s WALL ( 8 calls)
doubleprojqq : 30.35s CPU 30.19s WALL ( 351120 calls)
doubleprojqq : 30.35s CPU 30.19s WALL ( 351120 calls)
General routines
calbec : 11.57s CPU 12.04s WALL ( 357238 calls)
fft : 4.55s CPU 4.67s WALL ( 2316 calls)
ffts : 0.09s CPU 0.10s WALL ( 612 calls)
fftw : 186.33s CPU 184.56s WALL ( 1680860 calls)
davcio : 0.39s CPU 0.70s WALL ( 97282 calls)
write_rec : 0.14s CPU 0.17s WALL ( 110 calls)
PHONON : 4m41.41s CPU 4m47.89s WALL
This run was terminated on: 14:58:51 23Nov2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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