[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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