[Pw_forum] output error
Sergei Lisenkov
proffess at yandex.ru
Wed Mar 19 10:00:03 CET 2003
Dear All,
I calculated my structure, but I got error:
Program PWSCF 1.2.0 starts ...
Today is 18Mar2003 at 16:35:52
Ultrasoft (Vanderbilt) Pseudopotentials
Gamma point only
current dimensions of program pwscf are:
ntypx= 6 npsx = 6 lmax = 3 npk =40000
nbrx = 6 lqmax = 7 nqfm = 8
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from iosys : error # -1
fixed occupations, gauss. broadening ignored
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: card ignored
Reading pseudopotential file in UPF format
current restart_mode = from_scratch
current disk_io mode = default
RECOVER from restart file has been switched off on input
Writing file C120.save
file written
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from setup : error # -1
Dynamics, you should have no symmetries
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
--- Executing new GGEN Loop ---
bravais-lattice index = 8
lattice parameter (a_0) = 16.6473 a.u.
unit-cell volume = 2221.5829 (a.u.)^3
number of atoms/cell = 120
number of atomic types = 1
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 144.0000 Ry
convergence threshold = 1.0E-08
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
iswitch = 3 nstep = 100
celldm(1)= 16.64728 celldm(2)= 0.68880 celldm(3)= 0.69910
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.6888 0.0000 )
a(3) = ( 0.0000 0.0000 0.6991 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.4518 0.0000 )
b(3) = ( 0.0000 0.0000 1.4304 )
PSEUDO 1 is C (US) zval = 4.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 627 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
0.000 0.000
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
cell mass = 109.42688 UMA
2 Sym.Ops. (no inversion)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
Cartesian axes
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 1010.8564 ( 32411 G-vectors) FFT grid: ( 64, 45, 45)
G cutoff = 982.7771 ( 31060 G-vectors) smooth grid: ( 64, 45, 45)
nbndx = 960 nbnd = 240 natomwfc = 480 npwx = 3874
nelec = 480.00 nkb = 960 ngl = 32411
Initial potential from superposition of free atoms
Starting wfc are atomic
Dynamical memory: 134.46Mb current, 203.45Mb maximum
total cpu time spent up to now is 44.10 secs
iteration # 1 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
total energy = 1800.56572720 ryd
estimated scf accuracy < 469.23524379 ryd
total cpu time spent up to now is 192.67 secs
iteration # 2 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
total energy = 4667.84611459 ryd
estimated scf accuracy < 3628.70639335 ryd
total cpu time spent up to now is 377.99 secs
iteration # 3 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
total energy = 3381.81861388 ryd
estimated scf accuracy < 2007.40834624 ryd
total cpu time spent up to now is 596.00 secs
iteration # 4 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
total energy = 2191.21346478 ryd
estimated scf accuracy < 733.09809067 ryd
total cpu time spent up to now is 763.14 secs
iteration # 5 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
total energy = 2062.46536299 ryd
estimated scf accuracy < 618.67004598 ryd
total cpu time spent up to now is 923.56 secs
iteration # 6 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
total energy = 1904.92876740 ryd
estimated scf accuracy < 387.88497183 ryd
total cpu time spent up to now is 1065.32 secs
iteration # 7 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
total energy = 2471.06441650 ryd
estimated scf accuracy < 1009.02560558 ryd
total cpu time spent up to now is 1219.91 secs
iteration # 8 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
total energy = 1664.76994329 ryd
estimated scf accuracy < 129.08756166 ryd
total cpu time spent up to now is 1388.24 secs
iteration # 9 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 11.0
total energy = 12533.96254778 ryd
estimated scf accuracy < 12864.77168493 ryd
total cpu time spent up to now is 1671.29 secs
iteration # 10 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 13.0
total energy = 15736.11558127 ryd
estimated scf accuracy < 17723.36598056 ryd
total cpu time spent up to now is 1986.18 secs
iteration # 11 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 21.0
total energy = 38301.41287537 ryd
estimated scf accuracy < 51506.98177710 ryd
total cpu time spent up to now is 2371.85 secs
iteration # 12 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
WARNING: e(105) =-194.77841 is not converged to within 1.0E-02
WARNING: e(108) =-193.73248 is not converged to within 1.0E-02
WARNING: e(113) =-192.45314 is not converged to within 1.0E-02
WARNING: e(119) =-191.49150 is not converged to within 1.0E-02
WARNING: e(121) =-191.40798 is not converged to within 1.0E-02
WARNING: e(122) =-191.02751 is not converged to within 1.0E-02
WARNING: e(123) =-190.87831 is not converged to within 1.0E-02
WARNING: e(124) =-190.61803 is not converged to within 1.0E-02
WARNING: e(126) =-190.01486 is not converged to within 1.0E-02
WARNING: e(127) =-189.78611 is not converged to within 1.0E-02
WARNING: e(128) =-189.60391 is not converged to within 1.0E-02
WARNING: e(129) =-189.45757 is not converged to within 1.0E-02
WARNING: e(130) =-189.06106 is not converged to within 1.0E-02
WARNING: e(131) =-189.04641 is not converged to within 1.0E-02
WARNING: e(133) =-188.64861 is not converged to within 1.0E-02
WARNING: e(134) =-188.35276 is not converged to within 1.0E-02
WARNING: e(135) =-188.22530 is not converged to within 1.0E-02
WARNING: e(136) =-188.12015 is not converged to within 1.0E-02
WARNING: e(138) =-187.84320 is not converged to within 1.0E-02
WARNING: e(139) =-187.64049 is not converged to within 1.0E-02
WARNING: e(141) =-186.96153 is not converged to within 1.0E-02
WARNING: e(142) =-186.86650 is not converged to within 1.0E-02
WARNING: e(144) =-186.48503 is not converged to within 1.0E-02
WARNING: e(145) =-186.29665 is not converged to within 1.0E-02
WARNING: e(147) =-185.65158 is not converged to within 1.0E-02
WARNING: e(148) =-185.61889 is not converged to within 1.0E-02
WARNING: e(149) =-185.61351 is not converged to within 1.0E-02
WARNING: e(150) =-185.28313 is not converged to within 1.0E-02
WARNING: e(151) =-184.82024 is not converged to within 1.0E-02
WARNING: e(152) =-184.66422 is not converged to within 1.0E-02
WARNING: e(153) =-184.49815 is not converged to within 1.0E-02
WARNING: e(154) =-184.47862 is not converged to within 1.0E-02
WARNING: e(155) =-184.25342 is not converged to within 1.0E-02
WARNING: e(156) =-184.21551 is not converged to within 1.0E-02
WARNING: e(157) =-183.97891 is not converged to within 1.0E-02
WARNING: e(158) =-183.76673 is not converged to within 1.0E-02
WARNING: e(159) =-183.62233 is not converged to within 1.0E-02
WARNING: e(160) =-183.44910 is not converged to within 1.0E-02
WARNING: e(161) =-182.97103 is not converged to within 1.0E-02
WARNING: e(162) =-182.88698 is not converged to within 1.0E-02
WARNING: e(163) =-182.81079 is not converged to within 1.0E-02
WARNING: e(164) =-182.62311 is not converged to within 1.0E-02
WARNING: e(165) =-182.49613 is not converged to within 1.0E-02
WARNING: e(166) =-182.44376 is not converged to within 1.0E-02
WARNING: e(169) =-182.02246 is not converged to within 1.0E-02
WARNING: e(170) =-181.97742 is not converged to within 1.0E-02
WARNING: e(171) =-181.87108 is not converged to within 1.0E-02
WARNING: e(172) =-181.51098 is not converged to within 1.0E-02
WARNING: e(173) =-181.33766 is not converged to within 1.0E-02
WARNING: e(174) =-181.31507 is not converged to within 1.0E-02
WARNING: e(175) =-181.02118 is not converged to within 1.0E-02
WARNING: e(176) =-180.48877 is not converged to within 1.0E-02
WARNING: e(177) =-180.31761 is not converged to within 1.0E-02
WARNING: e(178) =-180.29383 is not converged to within 1.0E-02
WARNING: e(179) =-180.26051 is not converged to within 1.0E-02
WARNING: e(180) =-179.93156 is not converged to within 1.0E-02
WARNING: e(181) =-179.65844 is not converged to within 1.0E-02
WARNING: e(182) =-179.52373 is not converged to within 1.0E-02
WARNING: e(183) =-179.37325 is not converged to within 1.0E-02
WARNING: e(184) =-178.98003 is not converged to within 1.0E-02
WARNING: e(185) =-178.82015 is not converged to within 1.0E-02
WARNING: e(186) =-178.62827 is not converged to within 1.0E-02
WARNING: e(187) =-178.43871 is not converged to within 1.0E-02
WARNING: e(190) =-177.88304 is not converged to within 1.0E-02
WARNING: e(191) =-177.80237 is not converged to within 1.0E-02
WARNING: e(192) =-177.70435 is not converged to within 1.0E-02
WARNING: e(193) =-177.63747 is not converged to within 1.0E-02
WARNING: e(194) =-177.45532 is not converged to within 1.0E-02
WARNING: e(195) =-177.30380 is not converged to within 1.0E-02
WARNING: e(196) =-177.22076 is not converged to within 1.0E-02
WARNING: e(197) =-177.10047 is not converged to within 1.0E-02
WARNING: e(198) =-176.77269 is not converged to within 1.0E-02
WARNING: e(199) =-176.67426 is not converged to within 1.0E-02
WARNING: e(200) =-176.39263 is not converged to within 1.0E-02
WARNING: e(201) =-176.23911 is not converged to within 1.0E-02
WARNING: e(202) =-176.15036 is not converged to within 1.0E-02
WARNING: e(203) =-176.05963 is not converged to within 1.0E-02
WARNING: e(204) =-175.95998 is not converged to within 1.0E-02
WARNING: e(205) =-175.80531 is not converged to within 1.0E-02
WARNING: e(206) =-175.65589 is not converged to within 1.0E-02
WARNING: e(207) =-175.57124 is not converged to within 1.0E-02
WARNING: e(208) =-175.14223 is not converged to within 1.0E-02
WARNING: e(209) =-174.86312 is not converged to within 1.0E-02
WARNING: e(210) =-174.78694 is not converged to within 1.0E-02
WARNING: e(211) =-174.68618 is not converged to within 1.0E-02
WARNING: e(212) =-174.51543 is not converged to within 1.0E-02
WARNING: e(213) =-174.34529 is not converged to within 1.0E-02
WARNING: e(214) =-173.96432 is not converged to within 1.0E-02
WARNING: e(215) =-173.88967 is not converged to within 1.0E-02
WARNING: e(216) =-173.75929 is not converged to within 1.0E-02
WARNING: e(217) =-173.39225 is not converged to within 1.0E-02
WARNING: e(218) =-173.28551 is not converged to within 1.0E-02
WARNING: e(219) =-173.16161 is not converged to within 1.0E-02
WARNING: e(220) =-173.06518 is not converged to within 1.0E-02
WARNING: e(221) =-173.03677 is not converged to within 1.0E-02
WARNING: e(222) =-172.68260 is not converged to within 1.0E-02
WARNING: e(223) =-172.60409 is not converged to within 1.0E-02
WARNING: e(224) =-172.47231 is not converged to within 1.0E-02
WARNING: e(225) =-172.15654 is not converged to within 1.0E-02
WARNING: e(226) =-171.86072 is not converged to within 1.0E-02
WARNING: e(227) =-171.75885 is not converged to within 1.0E-02
WARNING: e(228) =-171.20849 is not converged to within 1.0E-02
WARNING: e(229) =-171.13460 is not converged to within 1.0E-02
WARNING: e(230) =-170.95919 is not converged to within 1.0E-02
WARNING: e(231) =-170.65947 is not converged to within 1.0E-02
WARNING: e(232) =-170.48934 is not converged to within 1.0E-02
WARNING: e(233) =-170.13544 is not converged to within 1.0E-02
WARNING: e(234) =-169.76497 is not converged to within 1.0E-02
WARNING: e(235) =-169.22050 is not converged to within 1.0E-02
WARNING: e(236) =-169.11579 is not converged to within 1.0E-02
WARNING: e(237) =-168.54633 is not converged to within 1.0E-02
WARNING: e(238) =-167.98705 is not converged to within 1.0E-02
WARNING: e(239) =-167.45469 is not converged to within 1.0E-02
WARNING: e(240) =-167.11358 is not converged to within 1.0E-02
WARNING: e(235) =-170.95352 is not converged to within 1.0E-02
warning : 1 eigenvectors not converged after 2 attemps
ethr = 1.00E-02, avg # of iterations = 42.0
total energy = 38322.95124767 ryd
estimated scf accuracy <338099.55190414 ryd
total cpu time spent up to now is 3169.57 secs
iteration # 13 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 18.0
total energy = 30812.24597260 ryd
estimated scf accuracy < 44493.84193498 ryd
total cpu time spent up to now is 3642.33 secs
iteration # 14 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
WARNING: e(218) = -32.35241 is not converged to within 1.0E-02
WARNING: e(219) = -32.32747 is not converged to within 1.0E-02
WARNING: e(226) = -31.96355 is not converged to within 1.0E-02
WARNING: e(227) = -31.84162 is not converged to within 1.0E-02
WARNING: e(229) = -31.65762 is not converged to within 1.0E-02
WARNING: e(232) = -31.53961 is not converged to within 1.0E-02
WARNING: e(233) = -31.37907 is not converged to within 1.0E-02
WARNING: e(234) = -31.35044 is not converged to within 1.0E-02
WARNING: e(235) = -31.32299 is not converged to within 1.0E-02
WARNING: e(236) = -31.22279 is not converged to within 1.0E-02
ethr = 1.00E-02, avg # of iterations = 36.0
total energy = 50796.66949477 ryd
estimated scf accuracy < 80407.37378150 ryd
total cpu time spent up to now is 4314.83 secs
iteration # 15 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
WARNING: e(215) = -35.54513 is not converged to within 1.0E-02
WARNING: e(218) = -35.33760 is not converged to within 1.0E-02
WARNING: e(222) = -34.97812 is not converged to within 1.0E-02
WARNING: e(223) = -34.93882 is not converged to within 1.0E-02
WARNING: e(224) = -34.92163 is not converged to within 1.0E-02
WARNING: e(227) = -34.66898 is not converged to within 1.0E-02
WARNING: e(230) = -34.48455 is not converged to within 1.0E-02
WARNING: e(231) = -34.32214 is not converged to within 1.0E-02
WARNING: e(232) = -34.27178 is not converged to within 1.0E-02
WARNING: e(233) = -34.17869 is not converged to within 1.0E-02
WARNING: e(234) = -34.14378 is not converged to within 1.0E-02
WARNING: e(235) = -34.13568 is not converged to within 1.0E-02
ethr = 1.00E-02, avg # of iterations = 25.0
total energy = 40138.31069016 ryd
estimated scf accuracy < 76123.07552440 ryd
total cpu time spent up to now is 4966.83 secs
iteration # 16 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
WARNING: e(184) = -21.27214 is not converged to within 1.0E-02
WARNING: e(187) = -21.16257 is not converged to within 1.0E-02
WARNING: e(191) = -20.93219 is not converged to within 1.0E-02
WARNING: e(193) = -20.90464 is not converged to within 1.0E-02
WARNING: e(196) = -20.77935 is not converged to within 1.0E-02
WARNING: e(197) = -20.70928 is not converged to within 1.0E-02
WARNING: e(200) = -20.58497 is not converged to within 1.0E-02
WARNING: e(202) = -20.53581 is not converged to within 1.0E-02
WARNING: e(203) = -20.46506 is not converged to within 1.0E-02
WARNING: e(204) = -20.41273 is not converged to within 1.0E-02
WARNING: e(205) = -20.37983 is not converged to within 1.0E-02
WARNING: e(206) = -20.36230 is not converged to within 1.0E-02
WARNING: e(207) = -20.30613 is not converged to within 1.0E-02
WARNING: e(208) = -20.24126 is not converged to within 1.0E-02
WARNING: e(209) = -20.20554 is not converged to within 1.0E-02
WARNING: e(210) = -20.19023 is not converged to within 1.0E-02
WARNING: e(211) = -20.16900 is not converged to within 1.0E-02
WARNING: e(212) = -20.13519 is not converged to within 1.0E-02
WARNING: e(213) = -20.10858 is not converged to within 1.0E-02
WARNING: e(214) = -20.07877 is not converged to within 1.0E-02
WARNING: e(215) = -20.02821 is not converged to within 1.0E-02
WARNING: e(216) = -19.95745 is not converged to within 1.0E-02
WARNING: e(217) = -19.94844 is not converged to within 1.0E-02
WARNING: e(218) = -19.94050 is not converged to within 1.0E-02
WARNING: e(219) = -19.86892 is not converged to within 1.0E-02
WARNING: e(220) = -19.83178 is not converged to within 1.0E-02
WARNING: e(221) = -19.79648 is not converged to within 1.0E-02
WARNING: e(222) = -19.71856 is not converged to within 1.0E-02
WARNING: e(223) = -19.66307 is not converged to within 1.0E-02
WARNING: e(224) = -19.59254 is not converged to within 1.0E-02
WARNING: e(225) = -19.56019 is not converged to within 1.0E-02
WARNING: e(226) = -19.53885 is not converged to within 1.0E-02
WARNING: e(227) = -19.50121 is not converged to within 1.0E-02
WARNING: e(228) = -19.45829 is not converged to within 1.0E-02
WARNING: e(229) = -19.41963 is not converged to within 1.0E-02
WARNING: e(230) = -19.37086 is not converged to within 1.0E-02
WARNING: e(231) = -19.32673 is not converged to within 1.0E-02
WARNING: e(232) = -19.25484 is not converged to within 1.0E-02
WARNING: e(233) = -19.23532 is not converged to within 1.0E-02
WARNING: e(234) = -19.17225 is not converged to within 1.0E-02
WARNING: e(235) = -19.14531 is not converged to within 1.0E-02
WARNING: e(236) = -18.97365 is not converged to within 1.0E-02
WARNING: e(237) = -18.92273 is not converged to within 1.0E-02
WARNING: e(238) = -18.86291 is not converged to within 1.0E-02
WARNING: e(239) = -18.77621 is not converged to within 1.0E-02
WARNING: e(240) = -18.68007 is not converged to within 1.0E-02
ethr = 1.00E-02, avg # of iterations = 36.0
total energy = 34008.54126816 ryd
estimated scf accuracy < 54844.90160349 ryd
total cpu time spent up to now is 5734.02 secs
iteration # 17 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
WARNING: e(129) = -35.57066 is not converged to within 1.0E-02
WARNING: e(130) = -35.54861 is not converged to within 1.0E-02
WARNING: e(131) = -35.42052 is not converged to within 1.0E-02
WARNING: e(140) = -35.04845 is not converged to within 1.0E-02
WARNING: e(143) = -34.86812 is not converged to within 1.0E-02
WARNING: e(144) = -34.82652 is not converged to within 1.0E-02
WARNING: e(145) = -34.76866 is not converged to within 1.0E-02
WARNING: e(148) = -34.63920 is not converged to within 1.0E-02
WARNING: e(150) = -34.53736 is not converged to within 1.0E-02
WARNING: e(151) = -34.46617 is not converged to within 1.0E-02
WARNING: e(152) = -34.40153 is not converged to within 1.0E-02
WARNING: e(153) = -34.31518 is not converged to within 1.0E-02
WARNING: e(155) = -34.11866 is not converged to within 1.0E-02
WARNING: e(156) = -34.07156 is not converged to within 1.0E-02
WARNING: e(157) = -33.99791 is not converged to within 1.0E-02
WARNING: e(158) = -33.89023 is not converged to within 1.0E-02
WARNING: e(159) = -33.86203 is not converged to within 1.0E-02
WARNING: e(160) = -33.82286 is not converged to within 1.0E-02
WARNING: e(161) = -33.75875 is not converged to within 1.0E-02
WARNING: e(162) = -33.64211 is not converged to within 1.0E-02
WARNING: e(163) = -33.61542 is not converged to within 1.0E-02
WARNING: e(164) = -33.58470 is not converged to within 1.0E-02
WARNING: e(165) = -33.56226 is not converged to within 1.0E-02
WARNING: e(166) = -33.54302 is not converged to within 1.0E-02
WARNING: e(167) = -33.48156 is not converged to within 1.0E-02
WARNING: e(168) = -33.47214 is not converged to within 1.0E-02
WARNING: e(169) = -33.37087 is not converged to within 1.0E-02
WARNING: e(170) = -33.33459 is not converged to within 1.0E-02
WARNING: e(171) = -33.27728 is not converged to within 1.0E-02
WARNING: e(173) = -33.18684 is not converged to within 1.0E-02
WARNING: e(174) = -33.15920 is not converged to within 1.0E-02
WARNING: e(175) = -33.13990 is not converged to within 1.0E-02
WARNING: e(176) = -33.06909 is not converged to within 1.0E-02
WARNING: e(177) = -33.00119 is not converged to within 1.0E-02
WARNING: e(178) = -32.98972 is not converged to within 1.0E-02
WARNING: e(179) = -32.86156 is not converged to within 1.0E-02
WARNING: e(180) = -32.83432 is not converged to within 1.0E-02
WARNING: e(181) = -32.79541 is not converged to within 1.0E-02
WARNING: e(182) = -32.67622 is not converged to within 1.0E-02
WARNING: e(183) = -32.62877 is not converged to within 1.0E-02
WARNING: e(184) = -32.62210 is not converged to within 1.0E-02
WARNING: e(185) = -32.61129 is not converged to within 1.0E-02
WARNING: e(186) = -32.54860 is not converged to within 1.0E-02
WARNING: e(187) = -32.52430 is not converged to within 1.0E-02
WARNING: e(188) = -32.38739 is not converged to within 1.0E-02
WARNING: e(189) = -32.32608 is not converged to within 1.0E-02
WARNING: e(190) = -32.31141 is not converged to within 1.0E-02
WARNING: e(191) = -32.27636 is not converged to within 1.0E-02
WARNING: e(192) = -32.24771 is not converged to within 1.0E-02
WARNING: e(193) = -32.12551 is not converged to within 1.0E-02
WARNING: e(194) = -32.10844 is not converged to within 1.0E-02
WARNING: e(195) = -32.06606 is not converged to within 1.0E-02
WARNING: e(196) = -32.02824 is not converged to within 1.0E-02
WARNING: e(197) = -32.01744 is not converged to within 1.0E-02
WARNING: e(198) = -31.99047 is not converged to within 1.0E-02
WARNING: e(199) = -31.95211 is not converged to within 1.0E-02
WARNING: e(200) = -31.93031 is not converged to within 1.0E-02
WARNING: e(201) = -31.87801 is not converged to within 1.0E-02
WARNING: e(202) = -31.86210 is not converged to within 1.0E-02
WARNING: e(203) = -31.82290 is not converged to within 1.0E-02
WARNING: e(204) = -31.80042 is not converged to within 1.0E-02
WARNING: e(205) = -31.78753 is not converged to within 1.0E-02
WARNING: e(206) = -31.71798 is not converged to within 1.0E-02
WARNING: e(207) = -31.62890 is not converged to within 1.0E-02
WARNING: e(208) = -31.60855 is not converged to within 1.0E-02
WARNING: e(209) = -31.59081 is not converged to within 1.0E-02
WARNING: e(210) = -31.51560 is not converged to within 1.0E-02
WARNING: e(211) = -31.46880 is not converged to within 1.0E-02
WARNING: e(212) = -31.38387 is not converged to within 1.0E-02
WARNING: e(213) = -31.38148 is not converged to within 1.0E-02
WARNING: e(214) = -31.33877 is not converged to within 1.0E-02
WARNING: e(215) = -31.26611 is not converged to within 1.0E-02
WARNING: e(216) = -31.20054 is not converged to within 1.0E-02
WARNING: e(217) = -31.12921 is not converged to within 1.0E-02
WARNING: e(218) = -31.10027 is not converged to within 1.0E-02
WARNING: e(219) = -31.01189 is not converged to within 1.0E-02
WARNING: e(220) = -30.99648 is not converged to within 1.0E-02
WARNING: e(221) = -30.97574 is not converged to within 1.0E-02
WARNING: e(222) = -30.91506 is not converged to within 1.0E-02
WARNING: e(223) = -30.89563 is not converged to within 1.0E-02
WARNING: e(224) = -30.81299 is not converged to within 1.0E-02
WARNING: e(225) = -30.76235 is not converged to within 1.0E-02
WARNING: e(226) = -30.65734 is not converged to within 1.0E-02
WARNING: e(227) = -30.59474 is not converged to within 1.0E-02
WARNING: e(228) = -30.55283 is not converged to within 1.0E-02
WARNING: e(229) = -30.50070 is not converged to within 1.0E-02
WARNING: e(230) = -30.41283 is not converged to within 1.0E-02
WARNING: e(231) = -30.39919 is not converged to within 1.0E-02
WARNING: e(232) = -30.27433 is not converged to within 1.0E-02
WARNING: e(233) = -30.22053 is not converged to within 1.0E-02
WARNING: e(234) = -30.13079 is not converged to within 1.0E-02
WARNING: e(235) = -30.05398 is not converged to within 1.0E-02
WARNING: e(236) = -29.97324 is not converged to within 1.0E-02
WARNING: e(237) = -29.95754 is not converged to within 1.0E-02
WARNING: e(238) = -29.87763 is not converged to within 1.0E-02
WARNING: e(239) = -29.77897 is not converged to within 1.0E-02
WARNING: e(240) = -29.67277 is not converged to within 1.0E-02
WARNING: e(239) = -30.25597 is not converged to within 1.0E-02
warning : 1 eigenvectors not converged after 2 attemps
ethr = 1.00E-02, avg # of iterations = 42.0
total energy = 45096.13886510 ryd
estimated scf accuracy < 75657.04707391 ryd
total cpu time spent up to now is 6702.96 secs
iteration # 18 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
WARNING: e( 51) =-180.39217 is not converged to within 1.0E-02
WARNING: e( 61) =-178.38807 is not converged to within 1.0E-02
WARNING: e( 78) =-175.17446 is not converged to within 1.0E-02
WARNING: e( 79) =-174.85055 is not converged to within 1.0E-02
WARNING: e( 80) =-174.76003 is not converged to within 1.0E-02
WARNING: e( 81) =-174.73647 is not converged to within 1.0E-02
WARNING: e( 82) =-174.69354 is not converged to within 1.0E-02
WARNING: e( 87) =-174.13212 is not converged to within 1.0E-02
WARNING: e( 89) =-173.57725 is not converged to within 1.0E-02
WARNING: e( 90) =-173.06215 is not converged to within 1.0E-02
WARNING: e( 91) =-172.88928 is not converged to within 1.0E-02
WARNING: e( 93) =-172.57848 is not converged to within 1.0E-02
WARNING: e( 94) =-172.52071 is not converged to within 1.0E-02
WARNING: e( 95) =-172.44751 is not converged to within 1.0E-02
WARNING: e( 96) =-172.32258 is not converged to within 1.0E-02
WARNING: e( 97) =-172.26398 is not converged to within 1.0E-02
WARNING: e( 98) =-172.14504 is not converged to within 1.0E-02
WARNING: e( 99) =-172.05533 is not converged to within 1.0E-02
WARNING: e(100) =-171.71902 is not converged to within 1.0E-02
WARNING: e(101) =-171.60024 is not converged to within 1.0E-02
WARNING: e(102) =-171.54921 is not converged to within 1.0E-02
WARNING: e(104) =-171.23685 is not converged to within 1.0E-02
WARNING: e(106) =-171.08468 is not converged to within 1.0E-02
WARNING: e(107) =-170.62457 is not converged to within 1.0E-02
WARNING: e(108) =-170.46478 is not converged to within 1.0E-02
WARNING: e(109) =-170.42265 is not converged to within 1.0E-02
WARNING: e(110) =-170.35864 is not converged to within 1.0E-02
WARNING: e(111) =-169.86163 is not converged to within 1.0E-02
WARNING: e(112) =-169.84219 is not converged to within 1.0E-02
WARNING: e(113) =-169.66341 is not converged to within 1.0E-02
WARNING: e(114) =-169.60517 is not converged to within 1.0E-02
WARNING: e(115) =-169.56829 is not converged to within 1.0E-02
WARNING: e(116) =-169.42922 is not converged to within 1.0E-02
WARNING: e(117) =-169.31484 is not converged to within 1.0E-02
WARNING: e(118) =-168.97561 is not converged to within 1.0E-02
WARNING: e(119) =-168.83513 is not converged to within 1.0E-02
WARNING: e(121) =-168.39583 is not converged to within 1.0E-02
WARNING: e(122) =-168.31971 is not converged to within 1.0E-02
WARNING: e(123) =-168.23110 is not converged to within 1.0E-02
WARNING: e(124) =-168.17611 is not converged to within 1.0E-02
WARNING: e(125) =-168.11685 is not converged to within 1.0E-02
WARNING: e(126) =-167.99266 is not converged to within 1.0E-02
WARNING: e(127) =-167.92367 is not converged to within 1.0E-02
WARNING: e(128) =-167.83268 is not converged to within 1.0E-02
WARNING: e(129) =-167.75427 is not converged to within 1.0E-02
WARNING: e(130) =-167.74811 is not converged to within 1.0E-02
WARNING: e(131) =-167.68051 is not converged to within 1.0E-02
WARNING: e(132) =-167.57109 is not converged to within 1.0E-02
WARNING: e(133) =-167.54825 is not converged to within 1.0E-02
WARNING: e(134) =-167.38508 is not converged to within 1.0E-02
WARNING: e(135) =-167.15623 is not converged to within 1.0E-02
WARNING: e(136) =-166.92788 is not converged to within 1.0E-02
WARNING: e(137) =-166.89607 is not converged to within 1.0E-02
WARNING: e(138) =-166.74655 is not converged to within 1.0E-02
WARNING: e(140) =-166.53920 is not converged to within 1.0E-02
WARNING: e(141) =-166.45825 is not converged to within 1.0E-02
WARNING: e(142) =-166.40762 is not converged to within 1.0E-02
WARNING: e(143) =-166.22735 is not converged to within 1.0E-02
WARNING: e(144) =-165.81881 is not converged to within 1.0E-02
WARNING: e(145) =-165.65585 is not converged to within 1.0E-02
WARNING: e(146) =-165.56733 is not converged to within 1.0E-02
WARNING: e(147) =-165.20719 is not converged to within 1.0E-02
WARNING: e(148) =-164.92171 is not converged to within 1.0E-02
WARNING: e(149) =-164.69274 is not converged to within 1.0E-02
WARNING: e(150) =-164.65955 is not converged to within 1.0E-02
WARNING: e(151) =-164.48030 is not converged to within 1.0E-02
WARNING: e(152) =-164.46785 is not converged to within 1.0E-02
WARNING: e(153) =-164.38186 is not converged to within 1.0E-02
WARNING: e(154) =-164.18269 is not converged to within 1.0E-02
WARNING: e(155) =-164.05597 is not converged to within 1.0E-02
WARNING: e(156) =-163.89030 is not converged to within 1.0E-02
WARNING: e(157) =-163.69380 is not converged to within 1.0E-02
WARNING: e(158) =-163.59710 is not converged to within 1.0E-02
WARNING: e(159) =-163.51706 is not converged to within 1.0E-02
WARNING: e(160) =-163.41908 is not converged to within 1.0E-02
WARNING: e(161) =-163.39338 is not converged to within 1.0E-02
WARNING: e(162) =-163.17042 is not converged to within 1.0E-02
WARNING: e(163) =-163.09615 is not converged to within 1.0E-02
WARNING: e(164) =-162.94085 is not converged to within 1.0E-02
WARNING: e(165) =-162.82671 is not converged to within 1.0E-02
WARNING: e(166) =-162.78368 is not converged to within 1.0E-02
WARNING: e(167) =-162.41172 is not converged to within 1.0E-02
WARNING: e(168) =-162.37222 is not converged to within 1.0E-02
WARNING: e(169) =-162.23975 is not converged to within 1.0E-02
WARNING: e(170) =-162.10770 is not converged to within 1.0E-02
WARNING: e(171) =-162.03686 is not converged to within 1.0E-02
WARNING: e(172) =-161.92712 is not converged to within 1.0E-02
WARNING: e(173) =-161.84252 is not converged to within 1.0E-02
WARNING: e(174) =-161.76075 is not converged to within 1.0E-02
WARNING: e(175) =-161.67077 is not converged to within 1.0E-02
WARNING: e(176) =-161.49034 is not converged to within 1.0E-02
WARNING: e(177) =-161.44314 is not converged to within 1.0E-02
WARNING: e(178) =-161.19409 is not converged to within 1.0E-02
WARNING: e(179) =-161.11225 is not converged to within 1.0E-02
WARNING: e(180) =-160.93099 is not converged to within 1.0E-02
WARNING: e(181) =-160.79459 is not converged to within 1.0E-02
WARNING: e(182) =-160.65603 is not converged to within 1.0E-02
WARNING: e(183) =-160.47790 is not converged to within 1.0E-02
WARNING: e(184) =-160.38209 is not converged to within 1.0E-02
WARNING: e(185) =-160.23150 is not converged to within 1.0E-02
WARNING: e(186) =-160.09983 is not converged to within 1.0E-02
WARNING: e(187) =-159.98832 is not converged to within 1.0E-02
WARNING: e(188) =-159.84497 is not converged to within 1.0E-02
WARNING: e(189) =-159.74752 is not converged to within 1.0E-02
WARNING: e(190) =-159.71262 is not converged to within 1.0E-02
WARNING: e(191) =-159.68211 is not converged to within 1.0E-02
WARNING: e(192) =-159.21944 is not converged to within 1.0E-02
WARNING: e(193) =-159.17499 is not converged to within 1.0E-02
WARNING: e(194) =-159.02174 is not converged to within 1.0E-02
WARNING: e(195) =-158.88061 is not converged to within 1.0E-02
WARNING: e(196) =-158.82092 is not converged to within 1.0E-02
WARNING: e(197) =-158.64878 is not converged to within 1.0E-02
WARNING: e(198) =-158.42806 is not converged to within 1.0E-02
WARNING: e(199) =-158.38517 is not converged to within 1.0E-02
WARNING: e(200) =-158.16854 is not converged to within 1.0E-02
WARNING: e(201) =-158.06926 is not converged to within 1.0E-02
WARNING: e(202) =-157.93228 is not converged to within 1.0E-02
WARNING: e(203) =-157.87177 is not converged to within 1.0E-02
WARNING: e(204) =-157.72819 is not converged to within 1.0E-02
WARNING: e(205) =-157.58677 is not converged to within 1.0E-02
WARNING: e(206) =-157.35192 is not converged to within 1.0E-02
WARNING: e(207) =-157.21724 is not converged to within 1.0E-02
WARNING: e(208) =-157.18367 is not converged to within 1.0E-02
WARNING: e(209) =-156.98182 is not converged to within 1.0E-02
WARNING: e(210) =-156.83743 is not converged to within 1.0E-02
WARNING: e(211) =-156.49608 is not converged to within 1.0E-02
WARNING: e(212) =-156.44398 is not converged to within 1.0E-02
WARNING: e(213) =-156.42546 is not converged to within 1.0E-02
WARNING: e(214) =-156.08412 is not converged to within 1.0E-02
WARNING: e(215) =-155.83417 is not converged to within 1.0E-02
WARNING: e(216) =-155.71084 is not converged to within 1.0E-02
WARNING: e(217) =-155.52967 is not converged to within 1.0E-02
WARNING: e(218) =-155.50311 is not converged to within 1.0E-02
WARNING: e(219) =-155.21709 is not converged to within 1.0E-02
WARNING: e(220) =-155.17778 is not converged to within 1.0E-02
WARNING: e(221) =-154.99895 is not converged to within 1.0E-02
WARNING: e(222) =-154.76234 is not converged to within 1.0E-02
WARNING: e(223) =-154.67198 is not converged to within 1.0E-02
WARNING: e(224) =-154.37610 is not converged to within 1.0E-02
WARNING: e(225) =-154.32561 is not converged to within 1.0E-02
WARNING: e(226) =-153.96416 is not converged to within 1.0E-02
WARNING: e(227) =-153.92127 is not converged to within 1.0E-02
WARNING: e(228) =-153.77731 is not converged to within 1.0E-02
WARNING: e(229) =-153.45021 is not converged to within 1.0E-02
WARNING: e(230) =-153.37149 is not converged to within 1.0E-02
WARNING: e(231) =-153.11525 is not converged to within 1.0E-02
WARNING: e(232) =-152.98891 is not converged to within 1.0E-02
WARNING: e(233) =-152.79600 is not converged to within 1.0E-02
WARNING: e(234) =-152.51754 is not converged to within 1.0E-02
WARNING: e(235) =-152.12297 is not converged to within 1.0E-02
WARNING: e(236) =-151.85806 is not converged to within 1.0E-02
WARNING: e(237) =-151.81999 is not converged to within 1.0E-02
WARNING: e(238) =-151.20221 is not converged to within 1.0E-02
WARNING: e(239) =-151.02685 is not converged to within 1.0E-02
WARNING: e(240) =-150.56216 is not converged to within 1.0E-02
ethr = 1.00E-02, avg # of iterations = 38.0
total energy = 42526.77407870 ryd
estimated scf accuracy <260695.34340885 ryd
total cpu time spent up to now is 7627.98 secs
iteration # 19 ecut= 35.00 ryd beta=0.70
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from rdiaghg : error # 721
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
What is wrong?
Thanks.
Sergey
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