[QE-users] vc-relax in PBE0 functional
Karkee, Rijan
rkarkee at lanl.gov
Sun Mar 17 18:11:02 CET 2024
Dear developers and users,
I am trying to optimize the structure with PBE0 functional. It went through several steps but it did not do any structural relaxation like it used to do in normal vc-relax steps (please see grep of energy below). At the end it complained about S-matrix not positive definate and stopped but I did not see any structural relaxation steps. How does one usually achive structural relaxation in PBE0 kind of functional?
Input file:
&CONTROL
calculation = 'vc-relax'
pseudo_dir = '/users/rkarkee/pbe_sr'
outdir = './'
prefix = 'scf'
tprnfor = .true.
tstress = .true.
wf_collect=.true.
/
&SYSTEM
ecutwfc = 70,
ibrav = 0,
nat = 12,
ntyp = 2,
! lspinorb=.true.
!noncolin = .true.
vdw_corr='Grimme-D2'
input_dft="pbe0"
nqx1=2
nqx2=2
nqx3=1
exxdiv_treatment="g-b"
x_gamma_extrapolation=.true.
ecutfock=70
/
&ELECTRONS
conv_thr = 1.00000e-10
electron_maxstep = 200
mixing_beta = 0.3
diagonalization = "cg"
/
&IONS
/
&CELL
!cell_dofree= '2Dxy'
press_conv_thr=0.001
/
K_POINTS {automatic}
4 4 2 1 1 1
ATOMIC_SPECIES
Hf 178.49 Hf.upf
Te 127.60 Te.upf
CELL_PARAMETERS (angstrom)
1.980986630 7.093739734 0.000000000
-1.980987024 7.093739622 0.000000000
0.000000000 0.000000000 13.411020314
ATOMIC_POSITIONS (crystal)
Hf 0.3202135270 0.3202135540 0.7499999470
Hf 0.6797862000 0.6797862440 0.2499999640
Te 0.6614010015 0.6614009894 0.7499999470
Te 0.3385988365 0.3385988296 0.2499999640
Te 0.9360506626 0.9360507186 0.8555567509
Te 0.0639490714 0.0639490724 0.3555568219
Te 0.9360506626 0.9360507186 0.6444430711
Te 0.0639490714 0.0639490724 0.1444431241
Te 0.7939810818 0.7939811048 0.4336441051
Te 0.2060186842 0.2060186872 0.9336439981
Te 0.7939810818 0.7939811048 0.0663558549
Te 0.2060186842 0.2060186872 0.5663557876
##########################################################
Part of output file. Only some part is shown below.
############################################################
......
.....
.....
highest occupied level (ev): 9.5535
! total energy = -2241.53565934 Ry
estimated scf accuracy < 1.8E-13 Ry
convergence has been achieved in 2 iterations
Using ACE for calculation of exact exchange
ACE projected onto 92 (nbndproj) and applied to 92 (nbnd) bands
total energy = -2241.53565934 Ry
Harris-Foulkes estimate = -2241.53565934 Ry
est. exchange err (dexx) = 1.0E-11 Ry
- averaged Fock potential = 87.95788062 Ry
+ Fock energy (ACE) = -43.97894030 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 51515.5 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 7.81E-17, avg # of iterations = 9.6
total cpu time spent up to now is 51532.0 secs
total energy = -2241.53570198 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 7.40E-12, avg # of iterations = 3.2
total cpu time spent up to now is 51535.9 secs
total energy = -2241.53565929 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 3 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 8.44E-13, avg # of iterations = 3.1
total cpu time spent up to now is 51539.7 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 8.8E-10 Ry
iteration # 4 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 4.78E-13, avg # of iterations = 3.1
total cpu time spent up to now is 51543.7 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 3.1E-10 Ry
iteration # 5 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.68E-13, avg # of iterations = 3.0
total cpu time spent up to now is 51547.4 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 2.8E-10 Ry
iteration # 6 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.52E-13, avg # of iterations = 3.0
total cpu time spent up to now is 51551.0 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 2.3E-10 Ry
iteration # 7 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.23E-13, avg # of iterations = 3.0
total cpu time spent up to now is 51554.6 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 1.4E-10 Ry
iteration # 8 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 51558.5 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 9 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 51562.1 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 7.8E-11 Ry
iteration # 10 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 51565.8 secs
total energy = -2241.53565934 Ry
estimated scf accuracy < 6.1E-11 Ry
iteration # 11 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.1
total cpu time spent up to now is 51569.6 secs
End of self-consistent calculation
k =-0.0000 0.1308 0.1388 ( 25130 PWs) bands (ev):
-55.7211 -55.7210 -27.2274 -27.2255 -27.1643 -27.1642 -27.0910 -27.0907
-27.0559 -27.0531 -27.0451 -27.0443 -27.0345 -27.0335 -27.0060 -27.0057
-26.9890 -26.9887 -26.9821 -26.9817 -26.9632 -26.9606 -26.9511 -26.9474
-26.8398 -26.8397 -26.8371 -26.8368 -26.7997 -26.7993 -26.7754 -26.7753
-26.7519 -26.7510 -26.6510 -26.6509 -26.6355 -26.6354 -26.6349 -26.6348
-26.6246 -26.6245 -26.5812 -26.5811 -26.5721 -26.5713 -26.5233 -26.5233
-26.4979 -26.4976 -26.4785 -26.4784 -23.2926 -23.2923 -23.1894 -23.1891
-23.1337 -23.1312 -7.7910 -7.4503 -6.7698 -6.5282 -6.0367 -5.3681
-4.6267 -4.5596 -4.2152 -3.4800 3.2993 3.5614 4.2807 4.3280
4.5439 5.4581 5.7185 6.2376 6.5103 6.8093 6.9226 7.0794
7.1973 7.3102 7.7586 8.1616 8.1908 8.4898 8.4944 8.8086
8.8272 9.0865 9.4025 9.5535
k =-0.4733 0.2616 0.1388 ( 25155 PWs) bands (ev):
-55.7161 -55.7160 -27.2039 -27.2035 -27.1511 -27.1509 -27.1044 -27.1038
-27.0855 -27.0849 -27.0380 -27.0375 -27.0184 -27.0180 -27.0120 -27.0115
-26.9897 -26.9893 -26.9747 -26.9743 -26.9613 -26.9586 -26.9533 -26.9490
-26.8382 -26.8380 -26.8369 -26.8364 -26.7974 -26.7971 -26.7738 -26.7737
-26.7503 -26.7496 -26.6460 -26.6459 -26.6349 -26.6347 -26.6312 -26.6311
-26.6216 -26.6216 -26.5767 -26.5765 -26.5657 -26.5656 -26.5195 -26.5194
-26.4936 -26.4933 -26.4725 -26.4725 -23.2926 -23.2925 -23.1946 -23.1944
-23.1284 -23.1265 -7.2125 -6.9274 -6.4638 -6.3661 -5.7841 -5.2087
-4.6205 -4.4124 -4.2834 -4.0279 3.7729 3.9097 4.1068 4.3392
4.4415 4.8250 5.0012 5.1324 5.6217 5.6697 6.0125 6.5530
6.6886 7.1704 7.2424 7.3302 7.4671 7.5974 7.8137 8.0240
8.2416 8.3332 8.7442 8.9430
k = 0.9467-0.1308 0.1388 ( 25187 PWs) bands (ev):
-55.7251 -55.7250 -27.1653 -27.1653 -27.1635 -27.1634 -27.1189 -27.1189
-27.1181 -27.1180 -27.0362 -27.0361 -27.0357 -27.0356 -26.9961 -26.9960
-26.9953 -26.9952 -26.9637 -26.9635 -26.9607 -26.9606 -26.9536 -26.9533
-26.8441 -26.8439 -26.8383 -26.8378 -26.7943 -26.7941 -26.7784 -26.7783
-26.7504 -26.7496 -26.6527 -26.6527 -26.6465 -26.6463 -26.6273 -26.6272
-26.6174 -26.6173 -26.5783 -26.5783 -26.5762 -26.5760 -26.5232 -26.5231
-26.5059 -26.5059 -26.4760 -26.4759 -23.3182 -23.3179 -23.2687 -23.2686
-23.1253 -23.1252 -6.3847 -6.3070 -5.6991 -5.6472 -5.5767 -5.5395
-5.1369 -5.1332 -4.2453 -4.2207 2.9960 3.0681 3.8333 3.8817
4.1737 4.2727 4.9290 5.2646 5.5505 5.7537 5.9504 6.0880
6.2559 6.5680 6.6816 6.9068 7.0988 7.2396 7.4888 7.6682
7.8709 8.0011 8.5121 8.5984
k = 0.4733 0.0000 0.1388 ( 25179 PWs) bands (ev):
-55.7152 -55.7151 -27.2032 -27.2029 -27.1503 -27.1501 -27.1037 -27.1031
-27.0849 -27.0845 -27.0375 -27.0371 -27.0179 -27.0175 -27.0112 -27.0110
-26.9890 -26.9888 -26.9742 -26.9740 -26.9609 -26.9583 -26.9528 -26.9485
-26.8379 -26.8376 -26.8361 -26.8357 -26.7966 -26.7966 -26.7733 -26.7732
-26.7499 -26.7493 -26.6455 -26.6454 -26.6343 -26.6343 -26.6309 -26.6307
-26.6214 -26.6213 -26.5762 -26.5760 -26.5649 -26.5648 -26.5190 -26.5189
-26.4924 -26.4921 -26.4718 -26.4717 -23.2909 -23.2908 -23.1927 -23.1924
-23.1269 -23.1250 -7.2719 -6.9681 -6.4493 -6.2802 -5.7607 -5.2154
-4.5087 -4.4271 -4.3435 -4.0351 3.7433 3.8253 4.1199 4.2007
4.4444 4.8427 4.9317 5.0281 5.5324 5.6918 6.0367 6.1609
6.6292 7.0744 7.2868 7.4834 7.5010 7.6300 7.9921 8.1596
8.3749 8.8099 8.8909 8.9041
k =-0.0000 0.3924 0.1388 ( 25087 PWs) bands (ev):
-55.7211 -55.7209 -27.2277 -27.2257 -27.1647 -27.1644 -27.0914 -27.0910
-27.0562 -27.0534 -27.0453 -27.0443 -27.0349 -27.0337 -27.0061 -27.0056
-26.9888 -26.9882 -26.9822 -26.9817 -26.9627 -26.9600 -26.9510 -26.9473
-26.8397 -26.8396 -26.8378 -26.8373 -26.7998 -26.7993 -26.7753 -26.7753
-26.7521 -26.7513 -26.6519 -26.6519 -26.6364 -26.6363 -26.6358 -26.6356
-26.6256 -26.6254 -26.5825 -26.5824 -26.5729 -26.5720 -26.5250 -26.5250
-26.4988 -26.4984 -26.4793 -26.4792 -23.2940 -23.2938 -23.1865 -23.1862
-23.1366 -23.1341 -7.7043 -7.3958 -6.7290 -6.6331 -6.1716 -5.3746
-4.7405 -4.5609 -4.1580 -3.4831 3.7876 4.1834 4.3979 4.4762
4.5640 5.6549 5.8893 6.2733 6.4895 6.5656 6.7763 7.0053
7.0946 7.1493 7.4599 7.6878 7.9035 8.1160 8.2386 8.3699
8.4343 9.1082 9.2786 9.4572
k = 1.4200 0.0000 0.1388 ( 25152 PWs) bands (ev):
-55.7171 -55.7170 -27.2035 -27.2032 -27.1508 -27.1505 -27.1044 -27.1037
-27.0850 -27.0845 -27.0381 -27.0375 -27.0180 -27.0177 -27.0118 -27.0113
-26.9893 -26.9891 -26.9745 -26.9742 -26.9609 -26.9581 -26.9531 -26.9488
-26.8378 -26.8376 -26.8367 -26.8362 -26.7972 -26.7968 -26.7731 -26.7730
-26.7500 -26.7492 -26.6453 -26.6452 -26.6343 -26.6340 -26.6304 -26.6302
-26.6208 -26.6206 -26.5761 -26.5760 -26.5653 -26.5652 -26.5194 -26.5193
-26.4937 -26.4934 -26.4723 -26.4722 -23.2937 -23.2937 -23.1971 -23.1969
-23.1301 -23.1282 -7.1376 -6.8800 -6.5209 -6.4268 -5.8095 -5.2001
-4.6904 -4.4225 -4.2399 -4.0207 3.7987 3.9929 4.0116 4.4320
4.6050 4.8439 5.1143 5.1993 5.7344 5.7420 6.2193 6.4448
6.8609 7.1443 7.1857 7.3760 7.3835 7.5130 7.5604 7.7585
8.0625 8.4129 8.4184 8.9456
highest occupied level (ev): 9.5535
! total energy = -2241.53565934 Ry
estimated scf accuracy < 3.3E-13 Ry
convergence has been achieved in 11 iterations
Using ACE for calculation of exact exchange
ACE projected onto 92 (nbndproj) and applied to 92 (nbnd) bands
total energy = -2241.53565934 Ry
Harris-Foulkes estimate = -2241.53565934 Ry
est. exchange err (dexx) = 7.9E-12 Ry
- averaged Fock potential = 87.95788065 Ry
+ Fock energy (ACE) = -43.97894035 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 51692.0 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (174):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
(base) rkarkee at ch-fe2:/lustre/scratch4/turquoise/rkarkee/HfTe5/hybrid_functional> grep ! scf.out
WARNING: too many processors for an effective parallelization!
! total energy = -2326.61773152 Ry
! total energy = -2241.50337367 Ry
! total energy = -2241.52395200 Ry
! total energy = -2241.52519864 Ry
! total energy = -2241.52545801 Ry
! total energy = -2241.52553526 Ry
! total energy = -2241.52556239 Ry
! total energy = -2241.52557300 Ry
! total energy = -2241.52557750 Ry
! total energy = -2241.52557953 Ry
! total energy = -2241.52558049 Ry
! total energy = -2241.52558096 Ry
! total energy = -2241.52558120 Ry
! total energy = -2241.52558132 Ry
! total energy = -2241.52558139 Ry
! total energy = -2241.52558142 Ry
! total energy = -2241.52558144 Ry
! total energy = -2241.52558145 Ry
! total energy = -2241.52558151 Ry
! total energy = -2241.52558146 Ry
! total energy = -2241.52558146 Ry
! total energy = -2241.52558146 Ry
! total energy = -2241.52558146 Ry
! total energy = -2241.52558147 Ry
! total energy = -2241.52558153 Ry
! total energy = -2241.52558147 Ry
! total energy = -2241.52558147 Ry
!! total energy = -2241.52558147 Ry
! total energy = -2326.60653227 Ry
! total energy = -2241.51343013 Ry
! total energy = -2241.53406340 Ry
! total energy = -2241.53529355 Ry
! total energy = -2241.53554503 Ry
! total energy = -2241.53562017 Ry
! total energy = -2241.53564713 Ry
! total energy = -2241.53565804 Ry
! total energy = -2241.53566286 Ry
! total energy = -2241.53566513 Ry
! total energy = -2241.53566626 Ry
! total energy = -2241.53566683 Ry
! total energy = -2241.53566714 Ry
! total energy = -2241.53566731 Ry
! total energy = -2241.53566740 Ry
! total energy = -2241.53566745 Ry
! total energy = -2241.53566748 Ry
! total energy = -2241.53566749 Ry
! total energy = -2241.53566750 Ry
! total energy = -2241.53566751 Ry
! total energy = -2241.53566751 Ry
! total energy = -2241.53566751 Ry
! total energy = -2241.53566751 Ry
! total energy = -2241.53566751 Ry
! total energy = -2241.53566751 Ry
! total energy = -2241.53566751 Ry
!! total energy = -2241.53566751 Ry
! total energy = -2326.55904025 Ry
! total energy = -2241.49029954 Ry
! total energy = -2241.51107388 Ry
! total energy = -2241.51233619 Ry
! total energy = -2241.51260887 Ry
! total energy = -2241.51269961 Ry
! total energy = -2241.51273740 Ry
! total energy = -2241.51275556 Ry
! total energy = -2241.51276516 Ry
! total energy = -2241.51277057 Ry
! total energy = -2241.51277376 Ry
! total energy = -2241.51277569 Ry
! total energy = -2241.51277689 Ry
! total energy = -2241.51277764 Ry
! total energy = -2241.51277812 Ry
! total energy = -2241.51277843 Ry
! total energy = -2241.51277863 Ry
! total energy = -2241.51277876 Ry
! total energy = -2241.51277885 Ry
! total energy = -2241.51277891 Ry
! total energy = -2241.51277894 Ry
! total energy = -2241.51277897 Ry
! total energy = -2241.51277898 Ry
! total energy = -2241.51277899 Ry
! total energy = -2241.51277900 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
! total energy = -2241.51277901 Ry
!! total energy = -2241.51277901 Ry
! total energy = -2326.59521790 Ry
! total energy = -2241.51032156 Ry
! total energy = -2241.53099717 Ry
! total energy = -2241.53223415 Ry
! total energy = -2241.53248965 Ry
! total energy = -2241.53256778 Ry
! total energy = -2241.53259680 Ry
! total energy = -2241.53260904 Ry
! total energy = -2241.53261471 Ry
! total energy = -2241.53261751 Ry
! total energy = -2241.53261897 Ry
! total energy = -2241.53261975 Ry
! total energy = -2241.53262019 Ry
! total energy = -2241.53262043 Ry
! total energy = -2241.53262058 Ry
! total energy = -2241.53262066 Ry
! total energy = -2241.53262071 Ry
! total energy = -2241.53262074 Ry
! total energy = -2241.53262076 Ry
! total energy = -2241.53262077 Ry
! total energy = -2241.53262077 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
! total energy = -2241.53262078 Ry
!! total energy = -2241.53262078 Ry
! total energy = -2326.60234225 Ry
! total energy = -2241.51266248 Ry
! total energy = -2241.53331265 Ry
! total energy = -2241.53454524 Ry
! total energy = -2241.53479811 Ry
! total energy = -2241.53487431 Ry
! total energy = -2241.53490200 Ry
! total energy = -2241.53491338 Ry
! total energy = -2241.53491850 Ry
! total energy = -2241.53492096 Ry
! total energy = -2241.53492220 Ry
! total energy = -2241.53492285 Ry
! total energy = -2241.53492320 Ry
! total energy = -2241.53492339 Ry
! total energy = -2241.53492350 Ry
! total energy = -2241.53492356 Ry
! total energy = -2241.53492360 Ry
! total energy = -2241.53492362 Ry
! total energy = -2241.53492363 Ry
! total energy = -2241.53492364 Ry
! total energy = -2241.53492364 Ry
! total energy = -2241.53492364 Ry
! total energy = -2241.53492364 Ry
! total energy = -2241.53492368 Ry
! total energy = -2241.53492364 Ry
! total energy = -2241.53492365 Ry
! total energy = -2241.53492365 Ry
! total energy = -2241.53492365 Ry
! total energy = -2241.53492375 Ry
! total energy = -2241.53492367 Ry
! total energy = -2241.53492365 Ry
! total energy = -2241.53492365 Ry
! total energy = -2241.53492365 Ry
!! total energy = -2241.53492365 Ry
! total energy = -2326.60474936 Ry
! total energy = -2241.51317806 Ry
! total energy = -2241.53381862 Ry
! total energy = -2241.53504978 Ry
! total energy = -2241.53530184 Ry
! total energy = -2241.53537742 Ry
! total energy = -2241.53540469 Ry
! total energy = -2241.53541579 Ry
! total energy = -2241.53542074 Ry
! total energy = -2241.53542309 Ry
! total energy = -2241.53542426 Ry
! total energy = -2241.53542487 Ry
! total energy = -2241.53542519 Ry
! total energy = -2241.53542537 Ry
! total energy = -2241.53542547 Ry
! total energy = -2241.53542552 Ry
! total energy = -2241.53542555 Ry
! total energy = -2241.53542557 Ry
! total energy = -2241.53542558 Ry
! total energy = -2241.53542559 Ry
! total energy = -2241.53542559 Ry
! total energy = -2241.53542559 Ry
! total energy = -2241.53542559 Ry
! total energy = -2241.53542561 Ry
! total energy = -2241.53542560 Ry
! total energy = -2241.53542560 Ry
! total energy = -2241.53542560 Ry
! total energy = -2241.53542560 Ry
! total energy = -2241.53542560 Ry
! total energy = -2241.53542560 Ry
! total energy = -2241.53542560 Ry
!! total energy = -2241.53542560 Ry
! total energy = -2326.60572981 Ry
! total energy = -2241.51333229 Ry
! total energy = -2241.53396883 Ry
! total energy = -2241.53519943 Ry
! total energy = -2241.53545118 Ry
! total energy = -2241.53552651 Ry
! total energy = -2241.53555362 Ry
! total energy = -2241.53556461 Ry
! total energy = -2241.53556949 Ry
! total energy = -2241.53557179 Ry
! total energy = -2241.53557294 Ry
! total energy = -2241.53557353 Ry
! total energy = -2241.53557385 Ry
! total energy = -2241.53557402 Ry
! total energy = -2241.53557411 Ry
! total energy = -2241.53557416 Ry
! total energy = -2241.53557419 Ry
! total energy = -2241.53557421 Ry
! total energy = -2241.53557422 Ry
! total energy = -2241.53557422 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
! total energy = -2241.53557423 Ry
!! total energy = -2241.53557423 Ry
! total energy = -2326.60616204 Ry
! total energy = -2241.51338846 Ry
! total energy = -2241.53402315 Ry
! total energy = -2241.53525350 Ry
! total energy = -2241.53550510 Ry
! total energy = -2241.53558033 Ry
! total energy = -2241.53560736 Ry
! total energy = -2241.53561831 Ry
! total energy = -2241.53562315 Ry
! total energy = -2241.53562544 Ry
! total energy = -2241.53562658 Ry
! total energy = -2241.53562716 Ry
! total energy = -2241.53562747 Ry
! total energy = -2241.53562764 Ry
! total energy = -2241.53562773 Ry
! total energy = -2241.53562778 Ry
! total energy = -2241.53562781 Ry
! total energy = -2241.53562783 Ry
! total energy = -2241.53562784 Ry
! total energy = -2241.53562784 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
! total energy = -2241.53562785 Ry
!! total energy = -2241.53562785 Ry
! total energy = -2326.60635951 Ry
! total energy = -2241.51341160 Ry
! total energy = -2241.53404536 Ry
! total energy = -2241.53527559 Ry
! total energy = -2241.53552714 Ry
! total energy = -2241.53560232 Ry
! total energy = -2241.53562931 Ry
! total energy = -2241.53564024 Ry
! total energy = -2241.53564507 Ry
! total energy = -2241.53564735 Ry
! total energy = -2241.53564848 Ry
! total energy = -2241.53564906 Ry
! total energy = -2241.53564937 Ry
! total energy = -2241.53564953 Ry
! total energy = -2241.53564963 Ry
! total energy = -2241.53564968 Ry
! total energy = -2241.53564971 Ry
! total energy = -2241.53564972 Ry
! total energy = -2241.53564973 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
! total energy = -2241.53564974 Ry
!! total energy = -2241.53564974 Ry
! total energy = -2326.60645123 Ry
! total energy = -2241.51342172 Ry
! total energy = -2241.53405510 Ry
! total energy = -2241.53528528 Ry
! total energy = -2241.53553680 Ry
! total energy = -2241.53561196 Ry
! total energy = -2241.53563894 Ry
! total energy = -2241.53564986 Ry
! total energy = -2241.53565468 Ry
! total energy = -2241.53565695 Ry
! total energy = -2241.53565808 Ry
! total energy = -2241.53565866 Ry
! total energy = -2241.53565897 Ry
! total energy = -2241.53565913 Ry
! total energy = -2241.53565922 Ry
! total energy = -2241.53565927 Ry
! total energy = -2241.53565930 Ry
! total energy = -2241.53565932 Ry
! total energy = -2241.53565933 Ry
! total energy = -2241.53565933 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565935 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
! total energy = -2241.53565934 Ry
Thanks
Best
Rijan Karkee
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