[QE-users] Error in routine cdiaghg (7040): S matrix not positive definite
Fujun LIU
fjliu1983 at gmail.com
Thu Nov 8 02:23:59 CET 2018
Hi all,
When I did a scf calculation, this error happened "Error in routine cdiaghg
(7040): S matrix not positive definite". i tried to decrease the number of
processors, as suggested from Internet, but didnot work. I appreciate if
some can help.
Input:
&CONTROL
title= 'lvp'
prefix= 'lvp'
calculation = "scf"
!nstep=1000
pseudo_dir = "/home/railson/liu/pseudopot"
outdir = '/home/railson/liu/LVP/wf',
wf_collect=.true.
! restart_mode = "restart"
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
celldm(1)= 16.177265
celldm(2)= 1.025367
celldm(3)= 1.445978
celldm(4)= 0.000000
celldm(5)= -0.040641
celldm(6)= 0.000000
degauss = 1.00000e-02
ecutrho = 1200
ecutwfc = 120
ibrav = 12
nat = 80
nspin = 2
ntyp = 4
space_group = 14
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
starting_magnetization(4) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000d-10
electron_maxstep = 1000
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
scf_must_converge=.true.
mixing_mode= 'local-TF',
/
K_POINTS {automatic}
4 4 4 0 0 0
ATOMIC_SPECIES
Li 6.94100 Li.pbe-n-van.UPF
V 50.94150 V.pbe-n-van.UPF
P 30.97376 P.pbe-n-van.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal_sg)
Li 0.2087478 0.1964347 0.809711
Li -0.0440752 0.6152541 1.0835886
Li 0.7031016 0.1964347 1.3574664
Li 0.5 0 0
Li 0 0.5126835 0
Li 0.2381313 0.8289323 0.0873185
Li 0.4559247 0.9173877 1.0835886
Li -0.0146918 0.410113 0.3611962
Li 0.4853082 0.1079793 0.3611962
Li 0.4706164 0 0.7223925
Li -0.0293834 0.5126835 0.7223925
Li 0.7324852 0.8289323 0.635074
V 0.7440572 0.0021071 0.9309283
V 0.2469172 0.5148174 0.9303634
V 0.1677922 0.0021071 1.2362489
V 0.6649322 0.5148174 1.2368138
V 0.2763007 0.5105497 0.207971
V 0.7734407 1.0232599 0.2085359
V 0.6943157 0.5105497 0.5144215
V 0.1971758 1.0232599 0.5138566
P -0.0440752 0.3024207 1.0835886
P 0.1192497 0.8789211 0.8743708
P 0.2900617 0.6585502 1.2918472
P 0.6217876 0.6585502 0.8753301
P 0.4559247 0.2077845 1.0835886
P 0.1486333 0.1464459 0.1519784
P 0.7925997 0.8789211 1.2928065
P 0.3194453 0.3668169 0.5694547
P 0.6511712 0.3668169 0.1529377
P 0.8219832 0.1464459 0.5704141
P -0.0146918 0.7229463 0.3611962
P 0.4853082 0.8175826 0.3611962
O 0.3312028 0.3040336 0.9972685
O 0.457119 0.5931143 0.8815918
O 0.3866242 0.0964235 1.2111979
O 0.0283582 0.4135151 0.9569417
O 0.8353993 0.2011841 1.0002549
O 0.1276776 0.7000458 0.8445043
O 0.0764501 0.2011841 1.1669224
O 0.2118199 0.973913 0.7485402
O 0.5252252 0.0964235 0.9559795
O 0.722598 0.6058463 0.7332962
O 0.2412035 0.051454 0.0261477
O 0.1977117 0.6129295 1.143699
O 0.9450939 0.918977 0.8771664
O 0.2034004 0.9252144 1.0284282
O 0.4865025 0.4322527 0.1591994
O 0.8834913 0.4135151 1.2102356
O 0.7141377 0.6129295 1.0234784
O 0.3063581 0.8405395 1.3138425
O 0.5806467 0.3040336 1.1699088
O 0.2327839 0.1001527 0.3060358
O 0.9744774 0.1063901 0.1547741
O 0.1892515 0.6058463 1.4338811
O 0.6054913 0.8405395 0.8533347
O 0.157061 0.3253212 0.1221118
O 0.7841719 0.7000458 1.3226731
O 0.3357416 0.1848275 0.5914502
O 0.7519814 0.4195207 0.0109037
O -0.0332445 0.918977 1.2900108
O 0.708449 0.9252144 1.1387491
O 0.3605864 0.7213335 0.2748761
O 0.6348748 0.1848275 0.1309423
O 0.2270953 0.4124375 0.4213065
O 0.0577416 0.6118519 0.2345493
O 0.4547305 0.5931143 1.2855854
O 0.7378326 0.1001527 0.4163566
O -0.003861 0.1063901 0.5676184
O 0.7435212 0.4124375 0.3010859
O 0.7000296 0.973913 1.4186372
O 0.2186351 0.4195207 0.7114886
O 0.4160077 0.9289436 0.4888054
O 0.729413 0.051454 0.6962447
O 0.8647828 0.8241829 0.2778625
O 0.8135554 0.3253212 0.6002807
O 0.1058337 0.8241829 0.44453
O 0.9128747 0.6118519 0.4878432
O 0.5546088 0.9289436 0.2335871
O 0.4841139 0.4322527 0.5631931
O 0.6100301 0.7213335 0.4475163
Output:
Program PWSCF v.6.1 (svn rev. 13369) starts on 6Nov2018 at 20: 2:54
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
Serial multi-threaded version, running on 16 processor cores
Waiting for input...
Reading input from standard input
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
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 25625 10235 2707 4406045 1114649 151217
Title:
lvp
bravais-lattice index = 12
lattice parameter (alat) = 16.1773 a.u.
unit-cell volume = 6277.0606 (a.u.)^3
number of atoms/cell = 318
number of atomic types = 4
number of electrons = 1598.00
number of Kohn-Sham states= 959
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 1200.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.4000
number of iterations used = 8 local-TF mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 16.177265 celldm(2)= 1.025367 celldm(3)= 1.445978
celldm(4)= 0.000000 celldm(5)= -0.040641 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.025367 0.000000 )
a(3) = ( 0.000000 0.000000 1.445978 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 0.975261 0.000000 )
b(3) = ( 0.000000 0.000000 0.691573 )
PseudoPot. # 1 for Li read from file:
/home/railson/liu/pseudopot/Li.pbe-n-van.UPF
MD5 check sum: 057edeeab9105e5446fd9e29ea3f9c2f
Pseudo is Ultrasoft + core correction, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 751 points, 2 beta functions with:
l(1) = 1
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
PseudoPot. # 2 for V read from file:
/home/railson/liu/pseudopot/V.pbe-n-van.UPF
MD5 check sum: 47f1b19b89fff038a0571b9360e6d1d8
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 853 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for P read from file:
/home/railson/liu/pseudopot/P.pbe-n-van.UPF
MD5 check sum: 340d3bf798a2c37c68fa5e4293ccc475
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 903 points, 5 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
PseudoPot. # 4 for O read from file:
/home/railson/liu/pseudopot/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
V 5.00 50.94150 V ( 1.00)
P 5.00 30.97376 P ( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Li 0.000
V 0.200
P 0.000
O 0.000
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.2087478 0.2014177 1.1708243
)
2 Li tau( 2) = ( 0.7912522 0.8239493 0.2751537
)
3 Li tau( 3) = ( 0.7912522 0.3112658 0.4478353
)
4 Li tau( 4) = ( 0.2087478 0.7141012 0.9981427
)
5 Li tau( 5) = ( 0.9559248 0.6308613 0.1208673
)
6 Li tau( 6) = ( 0.0440752 0.3945057 1.3251107
)
7 Li tau( 7) = ( 0.0440752 0.9071892 0.8438563
)
8 Li tau( 8) = ( 0.9559248 0.1181778 0.6021217
)
9 Li tau( 9) = ( 0.7031016 0.2014177 0.5168886
)
10 Li tau( 10) = ( 0.2968984 0.8239493 0.9290894
)
11 Li tau( 11) = ( 0.2968984 0.3112658 1.2398776
)
12 Li tau( 12) = ( 0.7031016 0.7141012 0.2061004
)
13 Li tau( 13) = ( 0.5000000 0.0000000 0.0000000
)
14 Li tau( 14) = ( 0.5000000 0.5126835 0.7229890
)
15 Li tau( 15) = ( 0.0000000 0.5256887 0.0000000
)
16 Li tau( 16) = ( 0.0000000 0.4996783 0.0000000
)
17 Li tau( 17) = ( 0.0000000 1.0123618 0.7229890
)
18 Li tau( 18) = ( 0.0000000 0.0130052 0.7229890
)
19 Li tau( 19) = ( 0.2381313 0.8499598 0.1262606
)
20 Li tau( 20) = ( 0.7618687 0.1754072 1.3197174
)
21 Li tau( 21) = ( 0.7618687 0.6880907 0.8492496
)
22 Li tau( 22) = ( 0.2381313 0.3372763 0.5967284
)
23 Li tau( 23) = ( 0.4559247 0.9406591 0.1208673
)
24 Li tau( 24) = ( 0.5440753 0.0847079 1.3251107
)
25 Li tau( 25) = ( 0.5440753 0.5973914 0.8438563
)
26 Li tau( 26) = ( 0.4559247 0.4279756 0.6021217
)
27 Li tau( 27) = ( 0.9853082 0.4205163 0.5222818
)
28 Li tau( 28) = ( 0.0146918 0.6048507 0.9236962
)
29 Li tau( 29) = ( 0.0146918 0.0921672 1.2452708
)
30 Li tau( 30) = ( 0.9853082 0.9331998 0.2007072
)
31 Li tau( 31) = ( 0.4853082 0.1107184 0.5222818
)
32 Li tau( 32) = ( 0.5146918 0.9146486 0.9236962
)
33 Li tau( 33) = ( 0.5146918 0.4019651 1.2452708
)
34 Li tau( 34) = ( 0.4853082 0.6234019 0.2007072
)
35 Li tau( 35) = ( 0.4706164 0.0000000 1.0445637
)
36 Li tau( 36) = ( 0.5293836 0.0000000 0.4014143
)
37 Li tau( 37) = ( 0.5293836 0.5126835 0.3215747
)
38 Li tau( 38) = ( 0.4706164 0.5126835 1.1244033
)
39 Li tau( 39) = ( 0.9706166 0.5256887 1.0445637
)
40 Li tau( 40) = ( 0.0293834 0.4996783 0.4014143
)
41 Li tau( 41) = ( 0.0293834 1.0123618 0.3215747
)
42 Li tau( 42) = ( 0.9706166 0.0130052 1.1244033
)
43 Li tau( 43) = ( 0.7324852 0.8499598 0.9183030
)
44 Li tau( 44) = ( 0.2675148 0.1754072 0.5276750
)
45 Li tau( 45) = ( 0.2675148 0.6880907 0.1953140
)
46 Li tau( 46) = ( 0.7324852 0.3372763 1.2506640
)
47 V tau( 47) = ( 0.7440572 0.0021606 1.3461018
)
48 V tau( 48) = ( 0.2559428 1.0232064 0.0998762
)
49 V tau( 49) = ( 0.2559428 0.5105229 0.6231128
)
50 V tau( 50) = ( 0.7440572 0.5148441 0.8228652
)
51 V tau( 51) = ( 0.2469172 0.5278768 1.3452850
)
52 V tau( 52) = ( 0.7530828 0.4974902 0.1006930
)
53 V tau( 53) = ( 0.7530828 1.0101737 0.6222960
)
54 V tau( 54) = ( 0.2469172 0.0151933 0.8236820
)
55 V tau( 55) = ( 0.1677922 0.0021606 0.3416107
)
56 V tau( 56) = ( 0.8322078 1.0232064 1.1043673
)
57 V tau( 57) = ( 0.8322078 0.5105229 1.0645997
)
58 V tau( 58) = ( 0.1677922 0.5148441 0.3813783
)
59 V tau( 59) = ( 0.6649322 0.5278768 0.3424275
)
60 V tau( 60) = ( 0.3350678 0.4974902 1.1035505
)
61 V tau( 61) = ( 0.3350678 1.0101737 1.0654165
)
62 V tau( 62) = ( 0.6649322 0.0151933 0.3805615
)
63 V tau( 63) = ( 0.2763007 0.5235008 0.3007215
)
64 V tau( 64) = ( 0.7236993 0.5018662 1.1452565
)
65 V tau( 65) = ( 0.7236993 1.0145497 1.0237105
)
66 V tau( 66) = ( 0.2763007 0.0108173 0.4222675
)
67 V tau( 67) = ( 0.7734407 0.0238499 0.3015383
)
68 V tau( 68) = ( 0.2265593 1.0015171 1.1444397
)
69 V tau( 69) = ( 0.2265593 0.4888336 1.0245273
)
70 V tau( 70) = ( 0.7734407 0.5365334 0.4214507
)
71 V tau( 71) = ( 0.6943157 0.5235008 0.7438422
)
72 V tau( 72) = ( 0.3056843 0.5018662 0.7021358
)
73 V tau( 73) = ( 0.3056843 1.0145497 0.0208532
)
74 V tau( 74) = ( 0.6943157 0.0108173 1.4251248
)
75 V tau( 75) = ( 0.1971758 0.0238499 0.7430253
)
76 V tau( 76) = ( 0.8028242 1.0015171 0.7029527
)
77 V tau( 77) = ( 0.8028242 0.4888336 0.0200363
)
78 V tau( 78) = ( 0.1971758 0.5365334 1.4259417
)
79 P tau( 79) = ( 0.9559248 0.3100922 0.1208673
)
80 P tau( 80) = ( 0.0440752 0.7152748 1.3251107
)
81 P tau( 81) = ( 0.0440752 0.2025913 0.8438563
)
82 P tau( 82) = ( 0.9559248 0.8227757 0.6021217
)
83 P tau( 83) = ( 0.1192497 0.9012167 1.2643209
)
84 P tau( 84) = ( 0.8807503 0.1241503 0.1816571
)
85 P tau( 85) = ( 0.8807503 0.6368338 0.5413319
)
86 P tau( 86) = ( 0.1192497 0.3885332 0.9046461
)
87 P tau( 87) = ( 0.2900617 0.6752556 0.4220046
)
88 P tau( 88) = ( 0.7099383 0.3501114 1.0239734
)
89 P tau( 89) = ( 0.7099383 0.8627949 1.1449936
)
90 P tau( 90) = ( 0.2900617 0.1625721 0.3009844
)
91 P tau( 91) = ( 0.6217876 0.6752556 1.2657081
)
92 P tau( 92) = ( 0.3782124 0.3501114 0.1802699
)
93 P tau( 93) = ( 0.3782124 0.8627949 0.5427191
)
94 P tau( 94) = ( 0.6217876 0.1625721 0.9032589
)
95 P tau( 95) = ( 0.4559247 0.2130554 0.1208673
)
96 P tau( 96) = ( 0.5440753 0.8123116 1.3251107
)
97 P tau( 97) = ( 0.5440753 0.2996281 0.8438563
)
98 P tau( 98) = ( 0.4559247 0.7257389 0.6021217
)
99 P tau( 99) = ( 0.1486333 0.1501608 0.2197574
)
100 P tau( 100) = ( 0.8513667 0.8752062 1.2262206
)
101 P tau( 101) = ( 0.8513667 0.3625227 0.9427464
)
102 P tau( 102) = ( 0.1486333 0.6628443 0.5032316
)
103 P tau( 103) = ( 0.7925997 0.9012167 0.4233918
)
104 P tau( 104) = ( 0.2074003 0.1241503 1.0225862
)
105 P tau( 105) = ( 0.2074003 0.6368338 1.1463808
)
106 P tau( 106) = ( 0.7925997 0.3885332 0.2995972
)
107 P tau( 107) = ( 0.3194453 0.3761219 0.8234190
)
108 P tau( 108) = ( 0.6805547 0.6492451 0.6225590
)
109 P tau( 109) = ( 0.6805547 0.1365616 0.1004300
)
110 P tau( 110) = ( 0.3194453 0.8888054 1.3455480
)
111 P tau( 111) = ( 0.6511712 0.3761219 0.2211445
)
112 P tau( 112) = ( 0.3488288 0.6492451 1.2248335
)
113 P tau( 113) = ( 0.3488288 0.1365616 0.9441335
)
114 P tau( 114) = ( 0.6511712 0.8888054 0.5018445
)
115 P tau( 115) = ( 0.8219832 0.1501608 0.8248062
)
116 P tau( 116) = ( 0.1780168 0.8752062 0.6211718
)
117 P tau( 117) = ( 0.1780168 0.3625227 0.1018172
)
118 P tau( 118) = ( 0.8219832 0.6628443 1.3441608
)
119 P tau( 119) = ( 0.9853082 0.7412853 0.5222818
)
120 P tau( 120) = ( 0.0146918 0.2840817 0.9236962
)
121 P tau( 121) = ( 0.0146918 0.7967652 1.2452708
)
122 P tau( 122) = ( 0.9853082 0.2286018 0.2007072
)
123 P tau( 123) = ( 0.4853082 0.8383222 0.5222818
)
124 P tau( 124) = ( 0.5146918 0.1870448 0.9236962
)
125 P tau( 125) = ( 0.5146918 0.6997283 1.2452708
)
126 P tau( 126) = ( 0.4853082 0.3256387 0.2007072
)
127 O tau( 127) = ( 0.3312028 0.3117460 1.4420283
)
128 O tau( 128) = ( 0.6687972 0.7136210 0.0039497
)
129 O tau( 129) = ( 0.6687972 0.2009375 0.7190393
)
130 O tau( 130) = ( 0.3312028 0.8244295 0.7269387
)
131 O tau( 131) = ( 0.4571190 0.6081598 1.2747623
)
132 O tau( 132) = ( 0.5428810 0.4172072 0.1712157
)
133 O tau( 133) = ( 0.5428810 0.9298907 0.5517733
)
134 O tau( 134) = ( 0.4571190 0.0954763 0.8942047
)
135 O tau( 135) = ( 0.3866242 0.0988695 0.3053875
)
136 O tau( 136) = ( 0.6133758 0.9264975 1.1405905
)
137 O tau( 137) = ( 0.6133758 0.4138140 1.0283765
)
138 O tau( 138) = ( 0.3866242 0.6115530 0.4176015
)
139 O tau( 139) = ( 0.0283582 0.4240047 1.3837166
)
140 O tau( 140) = ( 0.9716418 0.6013623 0.0622614
)
141 O tau( 141) = ( 0.9716418 0.0886788 0.6607276
)
142 O tau( 142) = ( 0.0283582 0.9366882 0.7852504
)
143 O tau( 143) = ( 0.8353993 0.2062875 0.0003686
)
144 O tau( 144) = ( 0.1646007 0.8190795 1.4456094
)
145 O tau( 145) = ( 0.1646007 0.3063960 0.7233576
)
146 O tau( 146) = ( 0.8353993 0.7189710 0.7226204
)
147 O tau( 147) = ( 0.1276776 0.7178039 1.2211346
)
148 O tau( 148) = ( 0.8723224 0.3075631 0.2248434
)
149 O tau( 149) = ( 0.8723224 0.8202466 0.4981456
)
150 O tau( 150) = ( 0.1276776 0.2051204 0.9478324
)
151 O tau( 151) = ( 0.0764501 0.2062875 0.2413661
)
152 O tau( 152) = ( 0.9235499 0.8190795 1.2046119
)
153 O tau( 153) = ( 0.9235499 0.3063960 0.9643551
)
154 O tau( 154) = ( 0.0764501 0.7189710 0.4816229
)
155 O tau( 155) = ( 0.2118199 0.9986183 1.0823727
)
156 O tau( 156) = ( 0.7881801 0.0267487 0.3636053
)
157 O tau( 157) = ( 0.7881801 0.5394322 0.3593837
)
158 O tau( 158) = ( 0.2118199 0.4859348 1.0865943
)
159 O tau( 159) = ( 0.5252252 0.0988695 1.3823253
)
160 O tau( 160) = ( 0.4747748 0.9264975 0.0636527
)
161 O tau( 161) = ( 0.4747748 0.4138140 0.6593363
)
162 O tau( 162) = ( 0.5252252 0.6115530 0.7866417
)
163 O tau( 163) = ( 0.7225980 0.6212148 1.0603302
)
164 O tau( 164) = ( 0.2774020 0.4041522 0.3856478
)
165 O tau( 165) = ( 0.2774020 0.9168357 0.3373412
)
166 O tau( 166) = ( 0.7225980 0.1085313 1.1086368
)
167 O tau( 167) = ( 0.2412035 0.0527592 0.0378090
)
168 O tau( 168) = ( 0.7587965 0.9726078 1.4081690
)
169 O tau( 169) = ( 0.7587965 0.4599243 0.7607980
)
170 O tau( 170) = ( 0.2412035 0.5654427 0.6851800
)
171 O tau( 171) = ( 0.1977117 0.6284777 0.2077856
)
172 O tau( 172) = ( 0.8022883 0.3968893 1.2381924
)
173 O tau( 173) = ( 0.8022883 0.9095728 0.9307746
)
174 O tau( 174) = ( 0.1977117 0.1157942 0.5152034
)
175 O tau( 175) = ( 0.9450939 0.9422887 1.2683633
)
176 O tau( 176) = ( 0.0549061 0.0830783 0.1776147
)
177 O tau( 177) = ( 0.0549061 0.5957618 0.5453743
)
178 O tau( 178) = ( 0.9450939 0.4296052 0.9006037
)
179 O tau( 179) = ( 0.2034004 0.9486843 0.0411066
)
180 O tau( 180) = ( 0.7965996 0.0766827 1.4048714
)
181 O tau( 181) = ( 0.7965996 0.5893662 0.7640956
)
182 O tau( 182) = ( 0.2034004 0.4360008 0.6818824
)
183 O tau( 183) = ( 0.4865025 0.4432177 0.2301988
)
184 O tau( 184) = ( 0.5134975 0.5821493 1.2157792
)
185 O tau( 185) = ( 0.5134975 0.0694658 0.9531878
)
186 O tau( 186) = ( 0.4865025 0.9559012 0.4927902
)
187 O tau( 187) = ( 0.8834913 0.4240047 0.3039961
)
188 O tau( 188) = ( 0.1165087 0.6013623 1.1419819
)
189 O tau( 189) = ( 0.1165087 0.0886788 1.0269851
)
190 O tau( 190) = ( 0.8834913 0.9366882 0.4189929
)
191 O tau( 191) = ( 0.7141377 0.6284777 0.0339492
)
192 O tau( 192) = ( 0.2858623 0.3968893 1.4120288
)
193 O tau( 193) = ( 0.2858623 0.9095728 0.7569382
)
194 O tau( 194) = ( 0.7141377 0.1157942 0.6890398
)
195 O tau( 195) = ( 0.3063581 0.8618615 0.4538094
)
196 O tau( 196) = ( 0.6936419 0.1635055 0.9921686
)
197 O tau( 197) = ( 0.6936419 0.6761890 1.1767984
)
198 O tau( 198) = ( 0.3063581 0.3491780 0.2691796
)
199 O tau( 199) = ( 0.5806467 0.3117460 0.2456844
)
200 O tau( 200) = ( 0.4193533 0.7136210 1.2002936
)
201 O tau( 201) = ( 0.4193533 0.2009375 0.9686734
)
202 O tau( 202) = ( 0.5806467 0.8244295 0.4773046
)
203 O tau( 203) = ( 0.2327839 0.1026933 0.4425210
)
204 O tau( 204) = ( 0.7672161 0.9226737 1.0034570
)
205 O tau( 205) = ( 0.7672161 0.4099902 1.1655100
)
206 O tau( 206) = ( 0.2327839 0.6153768 0.2804680
)
207 O tau( 207) = ( 0.9744774 0.1090889 0.2237999
)
208 O tau( 208) = ( 0.0255226 0.9162781 1.2221781
)
209 O tau( 209) = ( 0.0255226 0.4035946 0.9467889
)
210 O tau( 210) = ( 0.9744774 0.6217724 0.4991891
)
211 O tau( 211) = ( 0.1892515 0.6212148 0.6273825
)
212 O tau( 212) = ( 0.8107485 0.4041522 0.8185955
)
213 O tau( 213) = ( 0.8107485 0.9168357 1.3503715
)
214 O tau( 214) = ( 0.1892515 0.1085313 0.0956065
)
215 O tau( 215) = ( 0.6054913 0.8618615 1.2339032
)
216 O tau( 216) = ( 0.3945087 0.1635055 0.2120748
)
217 O tau( 217) = ( 0.3945087 0.6761890 0.5109142
)
218 O tau( 218) = ( 0.6054913 0.3491780 0.9350638
)
219 O tau( 219) = ( 0.1570610 0.3335736 0.1765710
)
220 O tau( 220) = ( 0.8429390 0.6917934 1.2694070
)
221 O tau( 221) = ( 0.8429390 0.1791099 0.8995600
)
222 O tau( 222) = ( 0.1570610 0.8462571 0.5464180
)
223 O tau( 223) = ( 0.7841719 0.7178039 0.4665782
)
224 O tau( 224) = ( 0.2158281 0.3075631 0.9793998
)
225 O tau( 225) = ( 0.2158281 0.8202466 1.1895672
)
226 O tau( 226) = ( 0.7841719 0.2051204 0.2564108
)
227 O tau( 227) = ( 0.3357416 0.1895160 0.8552240
)
228 O tau( 228) = ( 0.6642584 0.8358510 0.5907540
)
229 O tau( 229) = ( 0.6642584 0.3231675 0.1322350
)
230 O tau( 230) = ( 0.3357416 0.7021995 1.3137430
)
231 O tau( 231) = ( 0.7519814 0.4301627 0.0157665
)
232 O tau( 232) = ( 0.2480186 0.5952043 1.4302115
)
233 O tau( 233) = ( 0.2480186 0.0825208 0.7387555
)
234 O tau( 234) = ( 0.7519814 0.9428462 0.7072225
)
235 O tau( 235) = ( 0.9667555 0.9422887 0.4193492
)
236 O tau( 236) = ( 0.0332445 0.0830783 1.0266288
)
237 O tau( 237) = ( 0.0332445 0.5957618 1.1423382
)
238 O tau( 238) = ( 0.9667555 0.4296052 0.3036398
)
239 O tau( 239) = ( 0.7084490 0.9486843 0.2006281
)
240 O tau( 240) = ( 0.2915510 0.0766827 1.2453499
)
241 O tau( 241) = ( 0.2915510 0.5893662 0.9236171
)
242 O tau( 242) = ( 0.7084490 0.4360008 0.5223609
)
243 O tau( 243) = ( 0.3605864 0.7396316 0.3974648
)
244 O tau( 244) = ( 0.6394136 0.2857354 1.0485132
)
245 O tau( 245) = ( 0.6394136 0.7984189 1.1204538
)
246 O tau( 246) = ( 0.3605864 0.2269481 0.3255242
)
247 O tau( 247) = ( 0.6348748 0.1895160 0.1893397
)
248 O tau( 248) = ( 0.3651252 0.8358510 1.2566383
)
249 O tau( 249) = ( 0.3651252 0.3231675 0.9123287
)
250 O tau( 250) = ( 0.6348748 0.7021995 0.5336493
)
251 O tau( 251) = ( 0.2270953 0.4228998 0.6091999
)
252 O tau( 252) = ( 0.7729047 0.6024672 0.8367781
)
253 O tau( 253) = ( 0.7729047 0.0897837 1.3321889
)
254 O tau( 254) = ( 0.2270953 0.9355833 0.1137891
)
255 O tau( 255) = ( 0.0577416 0.6273727 0.3391531
)
256 O tau( 256) = ( 0.9422584 0.3979943 1.1068249
)
257 O tau( 257) = ( 0.9422584 0.9106778 1.0621421
)
258 O tau( 258) = ( 0.0577416 0.1146892 0.3838359
)
259 O tau( 259) = ( 0.4547305 0.6081598 0.4129502
)
260 O tau( 260) = ( 0.5452695 0.4172072 1.0330278
)
261 O tau( 261) = ( 0.5452695 0.9298907 1.1359392
)
262 O tau( 262) = ( 0.4547305 0.0954763 0.3100388
)
263 O tau( 263) = ( 0.7378326 0.1026933 0.6020425
)
264 O tau( 264) = ( 0.2621674 0.9226737 0.8439355
)
265 O tau( 265) = ( 0.2621674 0.4099902 1.3250315
)
266 O tau( 266) = ( 0.7378326 0.6153768 0.1209465
)
267 O tau( 267) = ( 0.9961390 0.1090889 0.8207637
)
268 O tau( 268) = ( 0.0038610 0.9162781 0.6252143
)
269 O tau( 269) = ( 0.0038610 0.4035946 0.0977747
)
270 O tau( 270) = ( 0.9961390 0.6217724 1.3482033
)
271 O tau( 271) = ( 0.7435212 0.4228998 0.4353636
)
272 O tau( 272) = ( 0.2564788 0.6024672 1.0106144
)
273 O tau( 273) = ( 0.2564788 0.0897837 1.1583526
)
274 O tau( 274) = ( 0.7435212 0.9355833 0.2876254
)
275 O tau( 275) = ( 0.7000296 0.9986183 0.6053402
)
276 O tau( 276) = ( 0.2999704 0.0267487 0.8406378
)
277 O tau( 277) = ( 0.2999704 0.5394322 1.3283292
)
278 O tau( 278) = ( 0.7000296 0.4859348 0.1176488
)
279 O tau( 279) = ( 0.2186351 0.4301627 1.0287969
)
280 O tau( 280) = ( 0.7813649 0.5952043 0.4171811
)
281 O tau( 281) = ( 0.7813649 0.0825208 0.3058079
)
282 O tau( 282) = ( 0.2186351 0.9428462 1.1401701
)
283 O tau( 283) = ( 0.4160077 0.9525081 0.7068019
)
284 O tau( 284) = ( 0.5839923 0.0728589 0.7391761
)
285 O tau( 285) = ( 0.5839923 0.5855424 1.4297909
)
286 O tau( 286) = ( 0.4160077 0.4398246 0.0161871
)
287 O tau( 287) = ( 0.7294130 0.0527592 1.0067545
)
288 O tau( 288) = ( 0.2705870 0.9726078 0.4392235
)
289 O tau( 289) = ( 0.2705870 0.4599243 0.2837655
)
290 O tau( 290) = ( 0.7294130 0.5654427 1.1622125
)
291 O tau( 291) = ( 0.8647828 0.8450899 0.4017831
)
292 O tau( 292) = ( 0.1352172 0.1802771 1.0441949
)
293 O tau( 293) = ( 0.1352172 0.6929606 1.1247721
)
294 O tau( 294) = ( 0.8647828 0.3324064 0.3212059
)
295 O tau( 295) = ( 0.8135554 0.3335736 0.8679927
)
296 O tau( 296) = ( 0.1864446 0.6917934 0.5779853
)
297 O tau( 297) = ( 0.1864446 0.1791099 0.1450037
)
298 O tau( 298) = ( 0.8135554 0.8462571 1.3009743
)
299 O tau( 299) = ( 0.1058337 0.8450899 0.6427806
)
300 O tau( 300) = ( 0.8941663 0.1802771 0.8031974
)
301 O tau( 301) = ( 0.8941663 0.6929606 1.3657696
)
302 O tau( 302) = ( 0.1058337 0.3324064 0.0802084
)
303 O tau( 303) = ( 0.9128747 0.6273727 0.7054105
)
304 O tau( 304) = ( 0.0871253 0.3979943 0.7405675
)
305 O tau( 305) = ( 0.0871253 0.9106778 1.4283995
)
306 O tau( 306) = ( 0.9128747 0.1146892 0.0175785
)
307 O tau( 307) = ( 0.5546088 0.9525081 0.3377618
)
308 O tau( 308) = ( 0.4453912 0.0728589 1.1082162
)
309 O tau( 309) = ( 0.4453912 0.5855424 1.0607508
)
310 O tau( 310) = ( 0.5546088 0.4398246 0.3852272
)
311 O tau( 311) = ( 0.4841139 0.4432177 0.8143648
)
312 O tau( 312) = ( 0.5158861 0.5821493 0.6316132
)
313 O tau( 313) = ( 0.5158861 0.0694658 0.0913758
)
314 O tau( 314) = ( 0.4841139 0.9559012 1.3546022
)
315 O tau( 315) = ( 0.6100301 0.7396316 0.6470987
)
316 O tau( 316) = ( 0.3899699 0.2857354 0.7988793
)
317 O tau( 317) = ( 0.3899699 0.7984189 1.3700877
)
318 O tau( 318) = ( 0.6100301 0.2269481 0.0758903
)
number of k points= 30 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.1728934), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.3457867), wk = 0.0156250
k( 4) = ( 0.0000000 0.2438151 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.2438151 0.1728934), wk = 0.0625000
k( 6) = ( 0.0000000 0.2438151 -0.3457867), wk = 0.0312500
k( 7) = ( 0.0000000 -0.4876303 0.0000000), wk = 0.0156250
k( 8) = ( 0.0000000 -0.4876303 0.1728934), wk = 0.0312500
k( 9) = ( 0.0000000 -0.4876303 -0.3457867), wk = 0.0156250
k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 11) = ( 0.2500000 0.0000000 0.1728934), wk = 0.0625000
k( 12) = ( 0.2500000 0.0000000 -0.3457867), wk = 0.0312500
k( 13) = ( 0.2500000 0.2438151 0.0000000), wk = 0.0312500
k( 14) = ( 0.2500000 0.2438151 0.1728934), wk = 0.0625000
k( 15) = ( 0.2500000 0.2438151 -0.3457867), wk = 0.0312500
k( 16) = ( 0.2500000 -0.4876303 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 -0.4876303 0.1728934), wk = 0.0625000
k( 18) = ( 0.2500000 -0.4876303 -0.3457867), wk = 0.0312500
k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 20) = ( -0.5000000 0.0000000 0.1728934), wk = 0.0312500
k( 21) = ( -0.5000000 0.0000000 -0.3457867), wk = 0.0156250
k( 22) = ( -0.5000000 0.2438151 0.0000000), wk = 0.0312500
k( 23) = ( -0.5000000 0.2438151 0.1728934), wk = 0.0625000
k( 24) = ( -0.5000000 0.2438151 -0.3457867), wk = 0.0312500
k( 25) = ( -0.5000000 -0.4876303 0.0000000), wk = 0.0156250
k( 26) = ( -0.5000000 -0.4876303 0.1728934), wk = 0.0312500
k( 27) = ( -0.5000000 -0.4876303 -0.3457867), wk = 0.0156250
k( 28) = ( -0.2500000 0.2438151 0.0000000), wk = 0.0312500
k( 29) = ( -0.2500000 0.2438151 -0.1728934), wk = 0.0625000
k( 30) = ( -0.2500000 0.2438151 0.3457867), wk = 0.0312500
Dense grid: 4406045 G-vectors FFT dimensions: ( 180, 192, 270)
Smooth grid: 1114649 G-vectors FFT dimensions: ( 120, 120, 180)
Estimated max dynamical RAM per process > 147773.93MB
Generating pointlists ...
new r_m : 0.0107 (alat units) 0.1736 (a.u.) for type 1
new r_m : 0.0235 (alat units) 0.3796 (a.u.) for type 2
new r_m : 0.0335 (alat units) 0.5415 (a.u.) for type 3
new r_m : 0.0235 (alat units) 0.3796 (a.u.) for type 4
Initial potential from superposition of free atoms
starting charge 1597.73796, renormalised to 1598.00000
Starting wfc are 1432 randomized atomic wfcs
total cpu time spent up to now is 8673.6 secs
Self-consistent Calculation
iteration # 1 ecut= 120.00 Ry beta=0.40
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (7040):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Best,
Fujun
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