[Pw_forum] Environ failed with graphene
Rolly Ng
rollyng at gmail.com
Sun Sep 25 07:42:25 CEST 2016
Dear Oliviero,
I am trying to relax a gold-doped graphene supercell with 72 atoms in
water using Environ.
My input/output files are attached, but I observed that the solvation
energy became positive (which may be true?) but the optimization failed
with following message.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (310):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
How can I solve the problem? Is the environ.in correct?
Thanks,
Rolly
--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
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&CONTROL
calculation = 'relax' ,
outdir = '/home/MS70/rolly/Graphene' ,
pseudo_dir = '/home/MS70/SSSP_acc_PBE' ,
prefix = 'Au_G_relax' ,
verbosity = 'low' ,
etot_conv_thr = 1.0D-4 ,
forc_conv_thr = 1.0D-3 ,
nstep = 100 ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav = 14,
celldm(1) = 27.8923575986d0,
celldm(2) = 1.0000000000d0,
celldm(3) = 1.6937669377d0,
celldm(4) = 0.0000000000d0,
celldm(5) = 0.0000000000d0,
celldm(6) = -0.5000000000d0,
nat = 72,
ntyp = 2,
ecutwfc = 50.0d0,
ecutrho = 400.0d0,
input_dft = 'PBE',
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.002000d0,
nspin = 2,
starting_magnetization(1) = 0.5,
/
&ELECTRONS
electron_maxstep = 1000 ,
diagonalization = 'david',
conv_thr = 1d-08,
mixing_mode = 'local-TF',
mixing_beta = 0.300d0,
/
&IONS
/
ATOMIC_SPECIES
Au 196.96700 Au.pbe-nd-rrkjus.UPF
C 12.010700d0 C_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS {alat}
C -0.011017097 0.050343903 0.145007009
C 0.072387600 0.097903734 0.146388356
C 0.155605339 0.049525458 0.144548781
C 0.239075743 0.097264800 0.147577034
C 0.322535983 0.049537627 0.143926492
C 0.405788571 0.097899279 0.145387379
C 0.489195733 0.050332851 0.144056177
C 0.572263751 0.098892816 0.145879945
C 0.655734388 0.051050664 0.146854431
C 0.739095887 0.099146301 0.147030015
C 0.822474581 0.051055137 0.147155254
C 0.905926934 0.098910602 0.146529267
C -0.093958627 0.195120202 0.149970966
C -0.010595778 0.242656549 0.156487992
C 0.072198407 0.193712270 0.154313680
C 0.155531323 0.240114245 0.164493136
C 0.239090850 0.192566762 0.158899815
C 0.322727344 0.240060727 0.163924072
C 0.406004137 0.193681673 0.153370506
C 0.488818001 0.242597761 0.155703730
C 0.572195899 0.195082449 0.149398315
C 0.655622256 0.243105226 0.149742696
C 0.739127227 0.195209878 0.147890119
C 0.822593542 0.243133668 0.150020357
C -0.177155371 0.339216935 0.152812486
C -0.093607547 0.387039302 0.158900567
C -0.009967250 0.338957198 0.164886182
C 0.072930710 0.385773850 0.179832896
C 0.155247382 0.334131941 0.186219314
C 0.239313197 0.369785068 0.212119449
C 0.323123492 0.333999811 0.185816884
C 0.405378185 0.385643782 0.179151570
C 0.488228764 0.338873102 0.164176824
C 0.571832293 0.386992658 0.158352051
C 0.655396053 0.339188498 0.152529535
C 0.739103913 0.387149253 0.152156020
C -0.260910968 0.483214615 0.152465893
C -0.177222828 0.531210283 0.153287218
C -0.093612108 0.483173735 0.159115428
C -0.010308172 0.531422804 0.165426976
C 0.073120526 0.483151798 0.180324414
C 0.150629148 0.538490689 0.191632055
Au 0.239389822 0.487377501 0.285616583
C 0.327322401 0.538124635 0.190523118
C 0.405042866 0.483000341 0.179615301
C 0.488456748 0.531343602 0.164924536
C 0.571784571 0.483125493 0.158631106
C 0.655375526 0.531192684 0.153061727
C -0.344476411 0.627282501 0.149765445
C -0.260948186 0.675233292 0.146706941
C -0.177410952 0.627291215 0.149796543
C -0.094020974 0.675411387 0.150021242
C -0.010612892 0.627727868 0.158661267
C 0.071902521 0.677279442 0.159850938
C 0.155396780 0.630982243 0.173705911
C 0.239044162 0.678949986 0.168296139
C 0.322631753 0.630813939 0.173368486
C 0.406180760 0.677191302 0.159899540
C 0.488704817 0.627668740 0.158512468
C 0.572124766 0.675383875 0.150157471
C -0.427838282 0.771539779 0.145507796
C -0.344374626 0.819427444 0.143081790
C -0.260935301 0.771346071 0.143472842
C -0.177497067 0.819441345 0.142584857
C -0.094030753 0.771543521 0.144903711
C -0.010940291 0.820202921 0.145111814
C 0.072399073 0.772869604 0.150802408
C 0.155578711 0.821224561 0.150796623
C 0.239065611 0.773489148 0.156240254
C 0.322571260 0.821214242 0.151046785
C 0.405731325 0.772848946 0.151272186
C 0.489085855 0.820192508 0.145909251
K_POINTS {automatic}
6 6 1 0 0 0
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&ENVIRON
!
verbose = 0
environ_thr = 1.d-4
environ_type = water
tolrhopol = 1.d-12
mixrhopol = 0.5
!
/
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Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Sep2016 at 12:12:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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 56 processors
R & G space division: proc/nbgrp/npool/nimage = 56
Reading input from /home/MS70/rolly/Graphene/Au_G_H2O/Au_G_relax.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 382 191 49 76786 27127 3609
Max 383 192 50 76805 27170 3618
Sum 21421 10711 2791 4300297 1520343 202363
Generating pointlists ...
new r_m : 0.0572 (alat units) 1.5955 (a.u.) for type 1
new r_m : 0.0389 (alat units) 1.0854 (a.u.) for type 2
bravais-lattice index = 14
lattice parameter (alat) = 27.8924 a.u.
unit-cell volume = 31830.2432 (a.u.)^3
number of atoms/cell = 72
number of atomic types = 2
number of electrons = 295.00
number of Kohn-Sham states= 178
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 local-TF mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
nstep = 100
Environ Module
==============
Please cite
"O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);"
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E-03
switching function adopted = SCCS
density limit for vacuum region = 0.5000E-02
density limit for bulk solvent = 0.1000E-03
static permittivity = 78.30
epsilon calculation mode = electronic
type of numerical differentiator = central diff.
number of points in num. diff. = 2
required accuracy = 0.1000E-11
linear mixing parameter = 0.50
surface tension in input (dyn/cm) = 50.00
surface tension in internal units = 0.6423E-04
delta parameter for surface depth = 0.1000E-04
external pressure in input (GPa) = -0.35
external pressure in inter. units = -0.2379E-04
celldm(1)= 27.892358 celldm(2)= 1.000000 celldm(3)= 1.693767
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.693767 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.590400 )
PseudoPot. # 1 for Au read from file:
/home/MS70/SSSP_acc_PBE/Au.pbe-nd-rrkjus.UPF
MD5 check sum: 41a08e3cb62f65879dfe3845f8e5fcb7
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/MS70/SSSP_acc_PBE/C_pbe_v1.2.uspp.F.UPF
MD5 check sum: d1aef80898a10debaa0f26306b886e00
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
atomic species valence mass pseudopotential
Au 11.00 196.96700 Au( 1.00)
C 4.00 12.01070 C ( 1.00)
Starting magnetic structure
atomic species magnetization
Au 0.500
C 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.0110171 0.0503439 0.1450070 )
2 C tau( 2) = ( 0.0723876 0.0979037 0.1463884 )
3 C tau( 3) = ( 0.1556053 0.0495255 0.1445488 )
4 C tau( 4) = ( 0.2390757 0.0972648 0.1475770 )
5 C tau( 5) = ( 0.3225360 0.0495376 0.1439265 )
6 C tau( 6) = ( 0.4057886 0.0978993 0.1453874 )
7 C tau( 7) = ( 0.4891957 0.0503329 0.1440562 )
8 C tau( 8) = ( 0.5722638 0.0988928 0.1458799 )
9 C tau( 9) = ( 0.6557344 0.0510507 0.1468544 )
10 C tau( 10) = ( 0.7390959 0.0991463 0.1470300 )
11 C tau( 11) = ( 0.8224746 0.0510551 0.1471553 )
12 C tau( 12) = ( 0.9059269 0.0989106 0.1465293 )
13 C tau( 13) = ( -0.0939586 0.1951202 0.1499710 )
14 C tau( 14) = ( -0.0105958 0.2426565 0.1564880 )
15 C tau( 15) = ( 0.0721984 0.1937123 0.1543137 )
16 C tau( 16) = ( 0.1555313 0.2401142 0.1644931 )
17 C tau( 17) = ( 0.2390908 0.1925668 0.1588998 )
18 C tau( 18) = ( 0.3227273 0.2400607 0.1639241 )
19 C tau( 19) = ( 0.4060041 0.1936817 0.1533705 )
20 C tau( 20) = ( 0.4888180 0.2425978 0.1557037 )
21 C tau( 21) = ( 0.5721959 0.1950824 0.1493983 )
22 C tau( 22) = ( 0.6556223 0.2431052 0.1497427 )
23 C tau( 23) = ( 0.7391272 0.1952099 0.1478901 )
24 C tau( 24) = ( 0.8225935 0.2431337 0.1500204 )
25 C tau( 25) = ( -0.1771554 0.3392169 0.1528125 )
26 C tau( 26) = ( -0.0936075 0.3870393 0.1589006 )
27 C tau( 27) = ( -0.0099673 0.3389572 0.1648862 )
28 C tau( 28) = ( 0.0729307 0.3857738 0.1798329 )
29 C tau( 29) = ( 0.1552474 0.3341319 0.1862193 )
30 C tau( 30) = ( 0.2393132 0.3697851 0.2121194 )
31 C tau( 31) = ( 0.3231235 0.3339998 0.1858169 )
32 C tau( 32) = ( 0.4053782 0.3856438 0.1791516 )
33 C tau( 33) = ( 0.4882288 0.3388731 0.1641768 )
34 C tau( 34) = ( 0.5718323 0.3869927 0.1583521 )
35 C tau( 35) = ( 0.6553961 0.3391885 0.1525295 )
36 C tau( 36) = ( 0.7391039 0.3871493 0.1521560 )
37 C tau( 37) = ( -0.2609110 0.4832146 0.1524659 )
38 C tau( 38) = ( -0.1772228 0.5312103 0.1532872 )
39 C tau( 39) = ( -0.0936121 0.4831737 0.1591154 )
40 C tau( 40) = ( -0.0103082 0.5314228 0.1654270 )
41 C tau( 41) = ( 0.0731205 0.4831518 0.1803244 )
42 C tau( 42) = ( 0.1506291 0.5384907 0.1916321 )
43 Au tau( 43) = ( 0.2393898 0.4873775 0.2856166 )
44 C tau( 44) = ( 0.3273224 0.5381246 0.1905231 )
45 C tau( 45) = ( 0.4050429 0.4830003 0.1796153 )
46 C tau( 46) = ( 0.4884567 0.5313436 0.1649245 )
47 C tau( 47) = ( 0.5717846 0.4831255 0.1586311 )
48 C tau( 48) = ( 0.6553755 0.5311927 0.1530617 )
49 C tau( 49) = ( -0.3444764 0.6272825 0.1497654 )
50 C tau( 50) = ( -0.2609482 0.6752333 0.1467069 )
51 C tau( 51) = ( -0.1774110 0.6272912 0.1497965 )
52 C tau( 52) = ( -0.0940210 0.6754114 0.1500212 )
53 C tau( 53) = ( -0.0106129 0.6277279 0.1586613 )
54 C tau( 54) = ( 0.0719025 0.6772794 0.1598509 )
55 C tau( 55) = ( 0.1553968 0.6309822 0.1737059 )
56 C tau( 56) = ( 0.2390442 0.6789500 0.1682961 )
57 C tau( 57) = ( 0.3226318 0.6308139 0.1733685 )
58 C tau( 58) = ( 0.4061808 0.6771913 0.1598995 )
59 C tau( 59) = ( 0.4887048 0.6276687 0.1585125 )
60 C tau( 60) = ( 0.5721248 0.6753839 0.1501575 )
61 C tau( 61) = ( -0.4278383 0.7715398 0.1455078 )
62 C tau( 62) = ( -0.3443746 0.8194274 0.1430818 )
63 C tau( 63) = ( -0.2609353 0.7713461 0.1434728 )
64 C tau( 64) = ( -0.1774971 0.8194413 0.1425849 )
65 C tau( 65) = ( -0.0940308 0.7715435 0.1449037 )
66 C tau( 66) = ( -0.0109403 0.8202029 0.1451118 )
67 C tau( 67) = ( 0.0723991 0.7728696 0.1508024 )
68 C tau( 68) = ( 0.1555787 0.8212246 0.1507966 )
69 C tau( 69) = ( 0.2390656 0.7734891 0.1562403 )
70 C tau( 70) = ( 0.3225713 0.8212142 0.1510468 )
71 C tau( 71) = ( 0.4057313 0.7728489 0.1512722 )
72 C tau( 72) = ( 0.4890859 0.8201925 0.1459093 )
number of k points= 20 gaussian smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 5) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 6) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 7) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 8) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 9) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 10) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 12) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 13) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 14) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 15) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556
k( 16) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 17) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
k( 18) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
k( 19) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
Dense grid: 4300297 G-vectors FFT dimensions: ( 180, 180, 320)
Smooth grid: 1520343 G-vectors FFT dimensions: ( 125, 125, 216)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 9.33 Mb ( 3435, 178)
NL pseudopotentials 30.45 Mb ( 3435, 581)
Each V/rho on FFT grid 5.93 Mb ( 194400, 2)
Each G-vector array 0.59 Mb ( 76788)
G-vector shells 0.26 Mb ( 34042)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 37.32 Mb ( 3435, 712)
Each subspace H/S matrix 0.31 Mb ( 142, 142)
Each <psi_i|beta_j> matrix 1.58 Mb ( 581, 178)
Arrays for rho mixing 23.73 Mb ( 194400, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000432
Check: negative starting charge=(component2): -0.000412
starting charge 294.99701, renormalised to 295.00000
negative rho (up, down): 4.315E-04 4.118E-04
Starting wfc are 293 randomized atomic wfcs
total cpu time spent up to now is 315.8 secs
per-process dynamical memory: 522.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.765E-06 1.754E-06
total cpu time spent up to now is 1017.0 secs
total energy = -904.29848851 Ry
Harris-Foulkes estimate = -906.91456855 Ry
estimated scf accuracy < 21.83252968 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.08896145 Ry
PV energy = -0.16003640 Ry
total magnetization = 2.65 Bohr mag/cell
absolute magnetization = 3.54 Bohr mag/cell
iteration # 2 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.40E-03, avg # of iterations = 1.0
negative rho (up, down): 2.044E-07 2.070E-07
total cpu time spent up to now is 1537.6 secs
total energy = -904.06850937 Ry
Harris-Foulkes estimate = -905.00369674 Ry
estimated scf accuracy < 5.82962945 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.08944320 Ry
PV energy = -0.16604208 Ry
total magnetization = 0.46 Bohr mag/cell
absolute magnetization = 0.98 Bohr mag/cell
iteration # 3 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.98E-03, avg # of iterations = 1.0
negative rho (up, down): 1.119E-05 1.277E-05
total cpu time spent up to now is 2050.3 secs
total energy = -902.92820556 Ry
Harris-Foulkes estimate = -904.08551863 Ry
estimated scf accuracy < 2.82017523 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09134346 Ry
PV energy = -0.17999745 Ry
total magnetization = 0.80 Bohr mag/cell
absolute magnetization = 0.95 Bohr mag/cell
iteration # 4 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.56E-04, avg # of iterations = 7.8
negative rho (up, down): 9.535E-06 1.021E-05
total cpu time spent up to now is 2681.3 secs
total energy = -903.20015454 Ry
Harris-Foulkes estimate = -903.16433416 Ry
estimated scf accuracy < 0.35393258 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09164886 Ry
PV energy = -0.17605296 Ry
total magnetization = 0.96 Bohr mag/cell
absolute magnetization = 0.99 Bohr mag/cell
iteration # 5 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.20E-04, avg # of iterations = 11.2
total cpu time spent up to now is 3332.1 secs
total energy = -903.11806634 Ry
Harris-Foulkes estimate = -903.12602689 Ry
estimated scf accuracy < 0.23227810 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09747153 Ry
PV energy = -0.15576495 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 6 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.87E-05, avg # of iterations = 6.2
total cpu time spent up to now is 3908.2 secs
total energy = -903.08541086 Ry
Harris-Foulkes estimate = -903.07423356 Ry
estimated scf accuracy < 0.13173677 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09174542 Ry
PV energy = -0.13571458 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 7 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.47E-05, avg # of iterations = 11.0
negative rho (up, down): 2.385E-05 6.604E-05
total cpu time spent up to now is 4545.8 secs
total energy = -903.06913259 Ry
Harris-Foulkes estimate = -903.04486320 Ry
estimated scf accuracy < 0.07279961 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09103946 Ry
PV energy = -0.13082870 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.14 Bohr mag/cell
iteration # 8 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.47E-05, avg # of iterations = 7.9
negative rho (up, down): 8.629E-02 8.796E-02
total cpu time spent up to now is 5159.9 secs
total energy = -903.06560280 Ry
Harris-Foulkes estimate = -903.03134039 Ry
estimated scf accuracy < 0.05643989 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09029652 Ry
PV energy = -0.13375904 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.15 Bohr mag/cell
iteration # 9 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.91E-05, avg # of iterations = 12.2
negative rho (up, down): 1.283E-01 1.298E-01
total cpu time spent up to now is 5806.6 secs
total energy = -903.06650334 Ry
Harris-Foulkes estimate = -903.02407943 Ry
estimated scf accuracy < 0.03307809 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09025500 Ry
PV energy = -0.13559209 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.13 Bohr mag/cell
iteration # 10 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.12E-05, avg # of iterations = 6.5
negative rho (up, down): 1.665E-01 1.675E-01
total cpu time spent up to now is 6398.7 secs
total energy = -903.06464417 Ry
Harris-Foulkes estimate = -903.02142546 Ry
estimated scf accuracy < 0.02366929 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09048751 Ry
PV energy = -0.13823353 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 11 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 8.02E-06, avg # of iterations = 16.1
negative rho (up, down): 1.211E-01 1.218E-01
total cpu time spent up to now is 7129.7 secs
total energy = -903.05773968 Ry
Harris-Foulkes estimate = -903.01753486 Ry
estimated scf accuracy < 0.01489313 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09049868 Ry
PV energy = -0.13862236 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 12 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.05E-06, avg # of iterations = 12.3
negative rho (up, down): 1.277E-01 1.279E-01
total cpu time spent up to now is 7814.2 secs
total energy = -903.05499447 Ry
Harris-Foulkes estimate = -903.01062352 Ry
estimated scf accuracy < 0.00884992 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09089599 Ry
PV energy = -0.13909833 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 13 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 3.00E-06, avg # of iterations = 12.8
negative rho (up, down): 7.175E-02 7.181E-02
total cpu time spent up to now is 8513.1 secs
total energy = -903.05273261 Ry
Harris-Foulkes estimate = -903.00725310 Ry
estimated scf accuracy < 0.00406421 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09076407 Ry
PV energy = -0.13854283 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.13 Bohr mag/cell
iteration # 14 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.38E-06, avg # of iterations = 13.8
negative rho (up, down): 4.110E-02 4.111E-02
total cpu time spent up to now is 9226.3 secs
total energy = -903.05206871 Ry
Harris-Foulkes estimate = -903.00510995 Ry
estimated scf accuracy < 0.00138820 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09073686 Ry
PV energy = -0.13829795 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 15 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.71E-07, avg # of iterations = 7.7
negative rho (up, down): 2.065E-02 2.065E-02
total cpu time spent up to now is 9846.7 secs
total energy = -903.05237682 Ry
Harris-Foulkes estimate = -903.00457929 Ry
estimated scf accuracy < 0.00036096 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09071865 Ry
PV energy = -0.13823293 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 16 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 12.6
negative rho (up, down): 8.231E-03 8.232E-03
total cpu time spent up to now is 10538.7 secs
total energy = -903.05259940 Ry
Harris-Foulkes estimate = -903.00488173 Ry
estimated scf accuracy < 0.00011071 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09072273 Ry
PV energy = -0.13821945 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 17 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 3.75E-08, avg # of iterations = 13.8
negative rho (up, down): 5.112E-03 5.140E-03
add environment contribution to local potential
Warning: Polarization charge not converged
total cpu time spent up to now is 11273.7 secs
total energy = -903.05267538 Ry
Harris-Foulkes estimate = -903.00510911 Ry
estimated scf accuracy < 0.00003027 Ry
solvation energy = 0.00000000 Ry
cavitation energy = 0.09072271 Ry
PV energy = -0.13824871 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 18 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 16.2
negative rho (up, down): 5.216E-03 5.249E-03
total cpu time spent up to now is 12378.0 secs
total energy = -902.95784605 Ry
Harris-Foulkes estimate = -900.29446105 Ry
estimated scf accuracy < 0.00842918 Ry
solvation energy = 0.12207339 Ry
cavitation energy = 0.09072242 Ry
PV energy = -0.13824519 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 19 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 3.4
negative rho (up, down): 5.213E-03 5.243E-03
total cpu time spent up to now is 12917.4 secs
total energy = -902.95772488 Ry
Harris-Foulkes estimate = -900.29447194 Ry
estimated scf accuracy < 0.00849846 Ry
solvation energy = 0.12206539 Ry
cavitation energy = 0.09072398 Ry
PV energy = -0.13825701 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 20 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.4
negative rho (up, down): 4.380E-03 4.387E-03
total cpu time spent up to now is 13441.3 secs
total energy = -902.95744882 Ry
Harris-Foulkes estimate = -900.29446206 Ry
estimated scf accuracy < 0.00844093 Ry
solvation energy = 0.12204679 Ry
cavitation energy = 0.09072809 Ry
PV energy = -0.13818585 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 21 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 4.921E-03 4.951E-03
total cpu time spent up to now is 13960.0 secs
total energy = -902.95686184 Ry
Harris-Foulkes estimate = -900.29449116 Ry
estimated scf accuracy < 0.00866279 Ry
solvation energy = 0.12206780 Ry
cavitation energy = 0.09071985 Ry
PV energy = -0.13823509 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 22 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 4.670E-03 4.719E-03
total cpu time spent up to now is 14477.8 secs
total energy = -902.95668947 Ry
Harris-Foulkes estimate = -900.29446410 Ry
estimated scf accuracy < 0.00849603 Ry
solvation energy = 0.12206340 Ry
cavitation energy = 0.09071457 Ry
PV energy = -0.13824364 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 23 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 5.978E-03 5.987E-03
total cpu time spent up to now is 14998.2 secs
total energy = -902.95503223 Ry
Harris-Foulkes estimate = -900.29442251 Ry
estimated scf accuracy < 0.00830832 Ry
solvation energy = 0.12207483 Ry
cavitation energy = 0.09071801 Ry
PV energy = -0.13823298 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 24 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 5.905E-03 5.924E-03
total cpu time spent up to now is 15517.5 secs
total energy = -902.95774393 Ry
Harris-Foulkes estimate = -900.29441635 Ry
estimated scf accuracy < 0.00831547 Ry
solvation energy = 0.12205702 Ry
cavitation energy = 0.09073085 Ry
PV energy = -0.13827413 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 25 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.5
negative rho (up, down): 5.276E-03 5.296E-03
total cpu time spent up to now is 16043.3 secs
total energy = -902.95709739 Ry
Harris-Foulkes estimate = -900.29447567 Ry
estimated scf accuracy < 0.00848596 Ry
solvation energy = 0.12205762 Ry
cavitation energy = 0.09072377 Ry
PV energy = -0.13825148 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 26 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 1.989E-02 2.032E-02
total cpu time spent up to now is 16552.7 secs
total energy = -902.92198384 Ry
Harris-Foulkes estimate = -900.29444927 Ry
estimated scf accuracy < 0.00839961 Ry
solvation energy = 0.12163249 Ry
cavitation energy = 0.09050421 Ry
PV energy = -0.13921836 Ry
total magnetization = 0.95 Bohr mag/cell
absolute magnetization = 1.09 Bohr mag/cell
iteration # 27 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 6.3
negative rho (up, down): 4.595E-03 4.589E-03
total cpu time spent up to now is 17516.8 secs
total energy = -902.92749603 Ry
Harris-Foulkes estimate = -900.29310775 Ry
estimated scf accuracy < 0.00124049 Ry
solvation energy = 0.12133748 Ry
cavitation energy = 0.09051879 Ry
PV energy = -0.13858080 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.11 Bohr mag/cell
iteration # 28 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 7.4
negative rho (up, down): 4.983E-03 4.973E-03
total cpu time spent up to now is 18455.7 secs
total energy = -902.92683512 Ry
Harris-Foulkes estimate = -900.29266109 Ry
estimated scf accuracy < 0.00057623 Ry
solvation energy = 0.12121332 Ry
cavitation energy = 0.09050612 Ry
PV energy = -0.13871890 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.11 Bohr mag/cell
iteration # 29 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 3.1
negative rho (up, down): 6.835E-03 6.844E-03
total cpu time spent up to now is 19099.9 secs
total energy = -902.92861702 Ry
Harris-Foulkes estimate = -900.29266959 Ry
estimated scf accuracy < 0.00028371 Ry
solvation energy = 0.12112536 Ry
cavitation energy = 0.09050325 Ry
PV energy = -0.13917017 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 30 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 8.7
negative rho (up, down): 8.002E-03 8.049E-03
add environment contribution to local potential
Warning: Polarization charge not converged
total cpu time spent up to now is 19957.7 secs
total energy = -902.92817749 Ry
Harris-Foulkes estimate = -900.29286885 Ry
estimated scf accuracy < 0.00004579 Ry
solvation energy = 0.12113867 Ry
cavitation energy = 0.09048342 Ry
PV energy = -0.13919746 Ry
total magnetization = 0.99 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 31 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.4
negative rho (up, down): 7.280E-03 7.311E-03
total cpu time spent up to now is 21699.8 secs
total energy = -891.88751905 Ry
Harris-Foulkes estimate = -912.34890767 Ry
estimated scf accuracy < 4.77500138 Ry
solvation energy = 13.97508068 Ry
cavitation energy = 0.09049425 Ry
PV energy = -0.13917938 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.45 Bohr mag/cell
iteration # 32 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 2.8
negative rho (up, down): 7.394E-03 7.449E-03
total cpu time spent up to now is 22212.9 secs
total energy = -891.81151749 Ry
Harris-Foulkes estimate = -912.34790447 Ry
estimated scf accuracy < 4.76775727 Ry
solvation energy = 13.97554168 Ry
cavitation energy = 0.09047287 Ry
PV energy = -0.13915050 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.45 Bohr mag/cell
iteration # 33 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.6
negative rho (up, down): 7.502E-03 7.559E-03
total cpu time spent up to now is 22716.1 secs
total energy = -891.90908345 Ry
Harris-Foulkes estimate = -912.34998313 Ry
estimated scf accuracy < 4.77969148 Ry
solvation energy = 13.97562739 Ry
cavitation energy = 0.09047104 Ry
PV energy = -0.13914915 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.45 Bohr mag/cell
iteration # 34 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 7.638E-03 7.696E-03
total cpu time spent up to now is 23204.7 secs
total energy = -892.22004746 Ry
Harris-Foulkes estimate = -912.35068202 Ry
estimated scf accuracy < 4.78383407 Ry
solvation energy = 13.97583538 Ry
cavitation energy = 0.09047201 Ry
PV energy = -0.13913862 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.45 Bohr mag/cell
iteration # 35 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 7.962E-03 8.039E-03
total cpu time spent up to now is 23693.7 secs
total energy = -892.27769711 Ry
Harris-Foulkes estimate = -912.35191002 Ry
estimated scf accuracy < 4.79063849 Ry
solvation energy = 13.97599960 Ry
cavitation energy = 0.09046935 Ry
PV energy = -0.13915084 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.44 Bohr mag/cell
iteration # 36 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 1.5
negative rho (up, down): 7.650E-03 7.720E-03
total cpu time spent up to now is 24189.1 secs
total energy = -892.39307125 Ry
Harris-Foulkes estimate = -912.35329341 Ry
estimated scf accuracy < 4.79892760 Ry
solvation energy = 13.97588367 Ry
cavitation energy = 0.09046877 Ry
PV energy = -0.13912748 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.44 Bohr mag/cell
iteration # 37 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 7.427E-03 7.495E-03
total cpu time spent up to now is 24686.9 secs
total energy = -892.41261828 Ry
Harris-Foulkes estimate = -912.35255895 Ry
estimated scf accuracy < 4.79514925 Ry
solvation energy = 13.97584615 Ry
cavitation energy = 0.09046921 Ry
PV energy = -0.13912422 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.44 Bohr mag/cell
iteration # 38 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 6.575E-03 6.633E-03
total cpu time spent up to now is 25176.7 secs
total energy = -892.25280236 Ry
Harris-Foulkes estimate = -912.35248906 Ry
estimated scf accuracy < 4.79481360 Ry
solvation energy = 13.97592177 Ry
cavitation energy = 0.09046629 Ry
PV energy = -0.13909098 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.45 Bohr mag/cell
iteration # 39 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 9.318E-01 9.464E-01
total cpu time spent up to now is 25660.2 secs
total energy = -807.96326699 Ry
Harris-Foulkes estimate = -912.35252189 Ry
estimated scf accuracy < 4.79540560 Ry
solvation energy = 13.72184137 Ry
cavitation energy = 0.39257362 Ry
PV energy = -0.17082134 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.44 Bohr mag/cell
iteration # 40 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 23.9
negative rho (up, down): 6.640E-01 6.720E-01
total cpu time spent up to now is 27709.4 secs
total energy = -861.70766964 Ry
Harris-Foulkes estimate = -912.16892270 Ry
estimated scf accuracy < 2.25217065 Ry
solvation energy = 13.76111698 Ry
cavitation energy = 0.27609972 Ry
PV energy = -0.15976810 Ry
total magnetization = -0.03 Bohr mag/cell
absolute magnetization = 0.87 Bohr mag/cell
iteration # 41 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 18.9
negative rho (up, down): 7.279E-01 7.286E-01
total cpu time spent up to now is 29338.3 secs
total energy = -878.07128957 Ry
Harris-Foulkes estimate = -911.93655172 Ry
estimated scf accuracy < 0.51109971 Ry
solvation energy = 13.77292480 Ry
cavitation energy = 0.09496398 Ry
PV energy = -0.14343396 Ry
total magnetization = 0.96 Bohr mag/cell
absolute magnetization = 1.36 Bohr mag/cell
iteration # 42 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 26.1
negative rho (up, down): 5.285E-01 5.287E-01
total cpu time spent up to now is 31423.4 secs
total energy = -908.04461356 Ry
Harris-Foulkes estimate = -912.71722225 Ry
estimated scf accuracy < 14.45159850 Ry
solvation energy = 13.78911285 Ry
cavitation energy = 0.10717023 Ry
PV energy = -0.14154652 Ry
total magnetization = -0.09 Bohr mag/cell
absolute magnetization = 0.55 Bohr mag/cell
iteration # 43 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.6
negative rho (up, down): 3.661E-01 3.661E-01
total cpu time spent up to now is 33086.7 secs
total energy = -890.15011180 Ry
Harris-Foulkes estimate = -911.89948078 Ry
estimated scf accuracy < 0.23870300 Ry
solvation energy = 13.82753885 Ry
cavitation energy = 0.09232028 Ry
PV energy = -0.14446861 Ry
total magnetization = 0.97 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 44 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.6
negative rho (up, down): 3.283E-01 3.283E-01
total cpu time spent up to now is 34715.2 secs
total energy = -892.70452641 Ry
Harris-Foulkes estimate = -911.86076779 Ry
estimated scf accuracy < 0.12693596 Ry
solvation energy = 13.81240821 Ry
cavitation energy = 0.09256534 Ry
PV energy = -0.14376233 Ry
total magnetization = 0.90 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 45 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 18.5
negative rho (up, down): 2.711E-01 2.711E-01
total cpu time spent up to now is 36027.3 secs
total energy = -904.61295730 Ry
Harris-Foulkes estimate = -911.84028026 Ry
estimated scf accuracy < 0.07492889 Ry
solvation energy = 13.80157354 Ry
cavitation energy = 0.09279229 Ry
PV energy = -0.13979505 Ry
total magnetization = 1.06 Bohr mag/cell
absolute magnetization = 1.24 Bohr mag/cell
iteration # 46 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.5
negative rho (up, down): 2.234E-01 2.234E-01
total cpu time spent up to now is 37380.8 secs
total energy = -907.05921081 Ry
Harris-Foulkes estimate = -911.82065387 Ry
estimated scf accuracy < 0.04893842 Ry
solvation energy = 13.79998786 Ry
cavitation energy = 0.09313165 Ry
PV energy = -0.13822926 Ry
total magnetization = 1.06 Bohr mag/cell
absolute magnetization = 1.26 Bohr mag/cell
iteration # 47 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
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: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 20.4
negative rho (up, down): 5.566E-02 5.566E-02
total cpu time spent up to now is 38627.2 secs
total energy = -917.41393909 Ry
Harris-Foulkes estimate = -911.80245763 Ry
estimated scf accuracy < 0.03114194 Ry
solvation energy = 13.80193102 Ry
cavitation energy = 0.09303801 Ry
PV energy = -0.13685973 Ry
total magnetization = 1.06 Bohr mag/cell
absolute magnetization = 1.28 Bohr mag/cell
iteration # 48 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.9
negative rho (up, down): 8.254E-03 8.253E-03
total cpu time spent up to now is 40102.6 secs
total energy = -910.37672827 Ry
Harris-Foulkes estimate = -911.77961178 Ry
estimated scf accuracy < 0.01745874 Ry
solvation energy = 13.79604219 Ry
cavitation energy = 0.09050743 Ry
PV energy = -0.13610182 Ry
total magnetization = 1.11 Bohr mag/cell
absolute magnetization = 1.35 Bohr mag/cell
iteration # 49 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 20.0
negative rho (up, down): 2.605E-02 2.605E-02
total cpu time spent up to now is 41366.1 secs
total energy = -883.33983438 Ry
Harris-Foulkes estimate = -911.78122311 Ry
estimated scf accuracy < 0.01067369 Ry
solvation energy = 13.79784654 Ry
cavitation energy = 0.09007312 Ry
PV energy = -0.13824874 Ry
total magnetization = 1.07 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 50 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 18.0
negative rho (up, down): 2.021E-02 2.020E-02
total cpu time spent up to now is 42632.9 secs
total energy = -884.53529194 Ry
Harris-Foulkes estimate = -911.78202394 Ry
estimated scf accuracy < 0.00272473 Ry
solvation energy = 13.79729063 Ry
cavitation energy = 0.09002572 Ry
PV energy = -0.13797119 Ry
total magnetization = 1.05 Bohr mag/cell
absolute magnetization = 1.24 Bohr mag/cell
iteration # 51 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 6.2
negative rho (up, down): 1.888E-02 1.887E-02
total cpu time spent up to now is 43456.4 secs
total energy = -887.18200340 Ry
Harris-Foulkes estimate = -911.78232922 Ry
estimated scf accuracy < 0.00165689 Ry
solvation energy = 13.79927268 Ry
cavitation energy = 0.08998283 Ry
PV energy = -0.13778089 Ry
total magnetization = 1.04 Bohr mag/cell
absolute magnetization = 1.21 Bohr mag/cell
iteration # 52 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 13.4
negative rho (up, down): 1.462E-02 1.465E-02
total cpu time spent up to now is 44616.2 secs
total energy = -888.91951543 Ry
Harris-Foulkes estimate = -911.78303274 Ry
estimated scf accuracy < 0.00039017 Ry
solvation energy = 13.79785308 Ry
cavitation energy = 0.08997073 Ry
PV energy = -0.13723545 Ry
total magnetization = 1.04 Bohr mag/cell
absolute magnetization = 1.20 Bohr mag/cell
iteration # 53 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 5.6
negative rho (up, down): 8.958E-03 8.971E-03
total cpu time spent up to now is 45385.5 secs
total energy = -889.63703779 Ry
Harris-Foulkes estimate = -911.78294871 Ry
estimated scf accuracy < 0.00020586 Ry
solvation energy = 13.79801230 Ry
cavitation energy = 0.08998111 Ry
PV energy = -0.13696005 Ry
total magnetization = 1.03 Bohr mag/cell
absolute magnetization = 1.19 Bohr mag/cell
iteration # 54 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 13.3
negative rho (up, down): 6.328E-03 6.324E-03
add environment contribution to local potential
Warning: Polarization charge not converged
total cpu time spent up to now is 46340.0 secs
total energy = -888.96922079 Ry
Harris-Foulkes estimate = -911.78306513 Ry
estimated scf accuracy < 0.00003511 Ry
solvation energy = 13.79780995 Ry
cavitation energy = 0.08998581 Ry
PV energy = -0.13691057 Ry
total magnetization = 1.04 Bohr mag/cell
absolute magnetization = 1.20 Bohr mag/cell
iteration # 55 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 25.9
negative rho (up, down): 8.832E-03 8.842E-03
total cpu time spent up to now is 50114.7 secs
total energy = -1044.44182219 Ry
Harris-Foulkes estimate = -1012.68687485 Ry
estimated scf accuracy < 164.21312892 Ry
solvation energy = 90.25667226 Ry
cavitation energy = 0.09017012 Ry
PV energy = -0.13694009 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 56 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.9
negative rho (up, down): 1.061E-02 1.061E-02
total cpu time spent up to now is 50615.7 secs
total energy = -1059.90724837 Ry
Harris-Foulkes estimate = -1012.69091572 Ry
estimated scf accuracy < 164.27928206 Ry
solvation energy = 90.25648874 Ry
cavitation energy = 0.09054424 Ry
PV energy = -0.13693717 Ry
total magnetization = 0.86 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 57 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 1.275E-02 1.276E-02
total cpu time spent up to now is 51101.6 secs
total energy = -1090.09379346 Ry
Harris-Foulkes estimate = -1012.68790460 Ry
estimated scf accuracy < 164.22528368 Ry
solvation energy = 90.25650475 Ry
cavitation energy = 0.09093281 Ry
PV energy = -0.13691500 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 58 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 1.432E-02 1.432E-02
total cpu time spent up to now is 51592.4 secs
total energy = -1031.86678935 Ry
Harris-Foulkes estimate = -1012.68832666 Ry
estimated scf accuracy < 164.23261346 Ry
solvation energy = 90.25254126 Ry
cavitation energy = 0.09130032 Ry
PV energy = -0.13695584 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 59 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 2.5
negative rho (up, down): 1.526E-02 1.526E-02
total cpu time spent up to now is 52119.3 secs
total energy = -1043.10207716 Ry
Harris-Foulkes estimate = -1012.66910013 Ry
estimated scf accuracy < 163.91200174 Ry
solvation energy = 90.25167367 Ry
cavitation energy = 0.09157650 Ry
PV energy = -0.13694355 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 60 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 1.656E-02 1.657E-02
total cpu time spent up to now is 52621.0 secs
total energy = -1033.45791354 Ry
Harris-Foulkes estimate = -1012.66276450 Ry
estimated scf accuracy < 163.80613999 Ry
solvation energy = 90.25203889 Ry
cavitation energy = 0.09179076 Ry
PV energy = -0.13695629 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 61 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.5
negative rho (up, down): 1.718E-02 1.718E-02
total cpu time spent up to now is 53123.2 secs
total energy = -1043.59604912 Ry
Harris-Foulkes estimate = -1012.66808176 Ry
estimated scf accuracy < 163.89437190 Ry
solvation energy = 90.25511117 Ry
cavitation energy = 0.09196826 Ry
PV energy = -0.13702285 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 62 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 2.0
negative rho (up, down): 1.719E-02 1.720E-02
total cpu time spent up to now is 53630.7 secs
total energy = -1066.02257015 Ry
Harris-Foulkes estimate = -1012.68361121 Ry
estimated scf accuracy < 164.14560575 Ry
solvation energy = 90.25416088 Ry
cavitation energy = 0.09206701 Ry
PV energy = -0.13693113 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 63 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 1.0
negative rho (up, down): 1.389E+00 2.226E+00
total cpu time spent up to now is 54110.1 secs
total energy = 15360.54263915 Ry
Harris-Foulkes estimate = -1012.68120847 Ry
estimated scf accuracy < 164.10880006 Ry
solvation energy = 86.25034967 Ry
cavitation energy = 0.89078840 Ry
PV energy = -0.18449461 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 64 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 39.2
negative rho (up, down): 3.674E+00 4.153E+00
total cpu time spent up to now is 57116.4 secs
total energy = 23769.33901002 Ry
Harris-Foulkes estimate = -998.70532671 Ry
estimated scf accuracy < 52.90066802 Ry
solvation energy = 82.95694830 Ry
cavitation energy = 0.80222429 Ry
PV energy = -0.28497815 Ry
total magnetization = -0.42 Bohr mag/cell
absolute magnetization = 2.27 Bohr mag/cell
iteration # 65 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.4
negative rho (up, down): 2.786E+00 2.789E+00
total cpu time spent up to now is 59406.8 secs
total energy = 18420.19604979 Ry
Harris-Foulkes estimate = -993.47052578 Ry
estimated scf accuracy < 7.07798642 Ry
solvation energy = 82.99295863 Ry
cavitation energy = 0.67607232 Ry
PV energy = -0.26969502 Ry
total magnetization = -0.84 Bohr mag/cell
absolute magnetization = 2.46 Bohr mag/cell
iteration # 66 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.8
negative rho (up, down): 1.486E+00 1.410E+00
total cpu time spent up to now is 61281.8 secs
total energy = 3380.05381615 Ry
Harris-Foulkes estimate = -992.44694571 Ry
estimated scf accuracy < 3.72815794 Ry
solvation energy = 82.51236508 Ry
cavitation energy = 0.66324478 Ry
PV energy = -0.21703581 Ry
total magnetization = -1.00 Bohr mag/cell
absolute magnetization = 2.12 Bohr mag/cell
iteration # 67 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.8
negative rho (up, down): 1.200E+00 1.142E+00
total cpu time spent up to now is 63305.6 secs
total energy = 7003.19548233 Ry
Harris-Foulkes estimate = -991.63466092 Ry
estimated scf accuracy < 1.67230201 Ry
solvation energy = 82.75137509 Ry
cavitation energy = 0.63094094 Ry
PV energy = -0.21060817 Ry
total magnetization = -1.06 Bohr mag/cell
absolute magnetization = 1.89 Bohr mag/cell
iteration # 68 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 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
ethr = 1.03E-08, avg # of iterations = 17.5
negative rho (up, down): 5.334E-01 5.332E-01
total cpu time spent up to now is 64966.0 secs
total energy = 2543.20282410 Ry
Harris-Foulkes estimate = -991.53848008 Ry
estimated scf accuracy < 0.47635753 Ry
solvation energy = 82.77726433 Ry
cavitation energy = 0.37988749 Ry
PV energy = -0.16094607 Ry
total magnetization = -1.84 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
iteration # 69 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 19.8
negative rho (up, down): 3.704E-01 3.782E-01
total cpu time spent up to now is 66636.2 secs
total energy = -28.05772834 Ry
Harris-Foulkes estimate = -991.44011428 Ry
estimated scf accuracy < 0.16659580 Ry
solvation energy = 82.65190381 Ry
cavitation energy = 0.17205498 Ry
PV energy = -0.14243681 Ry
total magnetization = -1.67 Bohr mag/cell
absolute magnetization = 1.98 Bohr mag/cell
iteration # 70 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 18.1
negative rho (up, down): 2.996E-01 3.021E-01
total cpu time spent up to now is 68035.0 secs
total energy = -1213.38373140 Ry
Harris-Foulkes estimate = -991.41656663 Ry
estimated scf accuracy < 0.07848683 Ry
solvation energy = 82.60315529 Ry
cavitation energy = 0.10317009 Ry
PV energy = -0.13454771 Ry
total magnetization = -1.64 Bohr mag/cell
absolute magnetization = 1.89 Bohr mag/cell
iteration # 71 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 15.7
negative rho (up, down): 2.121E-01 2.109E-01
total cpu time spent up to now is 69216.0 secs
total energy = -1033.31073011 Ry
Harris-Foulkes estimate = -991.41125434 Ry
estimated scf accuracy < 0.03647300 Ry
solvation energy = 82.65347322 Ry
cavitation energy = 0.09225318 Ry
PV energy = -0.13266694 Ry
total magnetization = -1.80 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 72 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 15.0
negative rho (up, down): 1.541E-01 1.528E-01
total cpu time spent up to now is 70314.3 secs
total energy = -854.06386181 Ry
Harris-Foulkes estimate = -991.40418301 Ry
estimated scf accuracy < 0.01800710 Ry
solvation energy = 82.64131185 Ry
cavitation energy = 0.09099245 Ry
PV energy = -0.13170326 Ry
total magnetization = -1.73 Bohr mag/cell
absolute magnetization = 1.92 Bohr mag/cell
iteration # 73 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 15.1
negative rho (up, down): 1.177E-01 1.166E-01
total cpu time spent up to now is 71303.1 secs
total energy = -723.35454258 Ry
Harris-Foulkes estimate = -991.39877167 Ry
estimated scf accuracy < 0.01026621 Ry
solvation energy = 82.64774070 Ry
cavitation energy = 0.09099384 Ry
PV energy = -0.13160881 Ry
total magnetization = -1.81 Bohr mag/cell
absolute magnetization = 1.99 Bohr mag/cell
iteration # 74 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 15.4
negative rho (up, down): 6.401E-02 6.450E-02
total cpu time spent up to now is 72310.3 secs
total energy = -511.07094619 Ry
Harris-Foulkes estimate = -991.39655128 Ry
estimated scf accuracy < 0.00638917 Ry
solvation energy = 82.63970615 Ry
cavitation energy = 0.09071316 Ry
PV energy = -0.13067373 Ry
total magnetization = -1.82 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 75 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 18.7
negative rho (up, down): 5.139E-02 5.159E-02
total cpu time spent up to now is 73350.5 secs
total energy = -654.94878302 Ry
Harris-Foulkes estimate = -991.39502804 Ry
estimated scf accuracy < 0.00199679 Ry
solvation energy = 82.62739812 Ry
cavitation energy = 0.09071508 Ry
PV energy = -0.13052683 Ry
total magnetization = -1.82 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 76 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 13.5
negative rho (up, down): 4.131E-02 4.126E-02
total cpu time spent up to now is 74334.9 secs
total energy = -745.18302497 Ry
Harris-Foulkes estimate = -991.39450776 Ry
estimated scf accuracy < 0.00115543 Ry
solvation energy = 82.62995346 Ry
cavitation energy = 0.09066391 Ry
PV energy = -0.13050058 Ry
total magnetization = -1.82 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 77 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 7.6
negative rho (up, down): 3.138E-02 3.135E-02
total cpu time spent up to now is 75085.9 secs
total energy = -852.69979812 Ry
Harris-Foulkes estimate = -991.39363345 Ry
estimated scf accuracy < 0.00067839 Ry
solvation energy = 82.62596723 Ry
cavitation energy = 0.09053064 Ry
PV energy = -0.12976796 Ry
total magnetization = -1.81 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 78 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 9.9
negative rho (up, down): 2.594E-02 2.611E-02
total cpu time spent up to now is 75877.1 secs
total energy = -873.68136604 Ry
Harris-Foulkes estimate = -991.39325957 Ry
estimated scf accuracy < 0.00034214 Ry
solvation energy = 82.62469414 Ry
cavitation energy = 0.09052340 Ry
PV energy = -0.12954531 Ry
total magnetization = -1.80 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 79 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 4.9
negative rho (up, down): 1.257E-02 1.283E-02
total cpu time spent up to now is 76400.7 secs
total energy = -736.00305718 Ry
Harris-Foulkes estimate = -991.39310116 Ry
estimated scf accuracy < 0.00022897 Ry
solvation energy = 82.63220336 Ry
cavitation energy = 0.09054599 Ry
PV energy = -0.12958356 Ry
total magnetization = -1.79 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 80 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.03E-08, avg # of iterations = 9.0
negative rho (up, down): 1.139E-02 1.162E-02
add environment contribution to local potential
Warning: Polarization charge not converged
total cpu time spent up to now is 77191.5 secs
total energy = -731.58617539 Ry
Harris-Foulkes estimate = -991.39287834 Ry
estimated scf accuracy < 0.00004245 Ry
solvation energy = 82.63310444 Ry
cavitation energy = 0.09054948 Ry
PV energy = -0.12960198 Ry
total magnetization = -1.80 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 81 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
problems computing cholesky
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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Error in routine cdiaghg (310):
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