[QE-users] 'Cholesky failed in aceupdate.' when using npools

Lars Blumenthal lars.blumenthal11 at imperial.ac.uk
Fri May 25 18:03:12 CEST 2018


Hi everyone,

I am trying to do scf calculations using the HSE functional with PWSCF 
v.6.1 (svn rev. 13369).

When I don't use parallelisation over k-points, i.e. when I don't 
specify npools, the calculation runs successfully.
However, as soon as I try to make use of npools, the calculation crashes 
with:

DPOTRF exited with INFO= 7
Error in routine DPOTRF (1):
Cholesky failed in aceupdate.

I have attached the corresponding output file. Previously I have had the 
same issue with another compound but in that case npools = 2 actually 
did work and it only crashed with the above error when npools > 2. So 
it's not necessarily that the parallelisation with npools doesn't work 
at all.

Not using the ACE algorithm makes the calculation painfully slow so I'd 
like to avoid that. Do you have any advice on how to optimise the 
parallelisation of hybrid DFT calculations in general?

Many thanks and best wishes,

Lars Blumenthal
PhD Student
EPSRC Centre for Doctoral Training on Theory and Simulation of Materials
Imperial College London

-------------- next part --------------
&control
	prefix='OsO2',
	calculation='scf',
	pseudo_dir='/work/e547/e547/lars2/pseudo/SG15_ONCV_FR/',
	outdir = './',
	wfcdir = './',
        tstress = .false.,
        tprnfor = .true.,
	wf_collect = .true.,
	verbosity = 'high',
/
&system    
        ibrav=0,
	celldm(1)=8.50376760,
        nat=6, ntyp=2,
	ecutwfc = 100,
	input_dft='hse',                                                        
! 	nqx1 = 3, nqx2 = 3, nqx3 = 3,
 	exxdiv_treatment = 'gygi-baldereschi'
 	x_gamma_extrapolation = .true.,                                             
	occupations='smearing',
	degauss=0.001,
	smearing='mv',
	lspinorb=.false.,
	noncolin=.false.,
/
&electrons
	startingpot = 'atomic',
 	startingwfc = 'random',
	electron_maxstep = 200,
	conv_thr = 1.0d-10,
	diagonalization = 'cg',
	diago_cg_maxiter = 50,
	diago_full_acc = .true.,
/
ATOMIC_SPECIES
   Os   190.2300  Os_ONCV_PBE_FR-1.0.upf 
    O   15.99900  O_ONCV_PBE_FR-1.0.upf 
CELL_PARAMETERS (alat=  8.50376760)
   1.000913418   0.000000000   0.000000000
   0.000000000   1.000913418   0.000000000
   0.000000000   0.000000000   0.712279955
ATOMIC_POSITIONS (crystal)
Os       0.000000000   0.000000000   0.000000000
Os       0.500000000   0.500000000   0.500000000
O        0.308135102   0.308135102  -0.000000000
O        0.691864898   0.691864898  -0.000000000
O        0.191864866   0.808135134   0.500000000
O        0.808135134   0.191864866   0.500000000
K_POINTS automatic
5 5 7 1 1 1
-------------- next part --------------

     Program PWSCF v.6.1 (svn rev. 13369) starts on 25May2018 at 14:29:32 

     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 & OpenMP), running on      24 processor cores
     Number of MPI processes:                24
     Threads/MPI process:                     1
     K-points division:     npool     =       4
     R & G space division:  proc/nbgrp/npool/nimage =       6
     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = HSE ( 1  4 12  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     EXX: setup a grid of 175 q-points centered on each k-point
     (k+q)-points:
   0.0999087   0.0999087   0.1002816         1    1
   0.0999087   0.0999087   0.3008448         2    1
   0.0999087   0.0999087   0.5014080         3    1
   0.0999087   0.0999087  -0.7019712         4    1
   0.0999087   0.0999087  -0.5014080         3   -2
   0.0999087   0.0999087  -0.3008448         2   -2
   0.0999087   0.0999087  -0.1002816         1   -2
   0.0999087   0.2997262   0.1002816         5    1
   0.0999087   0.2997262   0.3008448         6    1
   0.0999087   0.2997262   0.5014080         7    1
   0.0999087   0.2997262  -0.7019712         8    1
   0.0999087   0.2997262  -0.5014080         7   -2
   0.0999087   0.2997262  -0.3008448         6   -2
   0.0999087   0.2997262  -0.1002816         5   -2
   0.0999087  -0.4995437   0.1002816         9    1
   0.0999087  -0.4995437   0.3008448        10    1
   0.0999087  -0.4995437   0.5014080        11    1
   0.0999087  -0.4995437  -0.7019712        12    1
   0.0999087  -0.4995437  -0.5014080        11   -2
   0.0999087  -0.4995437  -0.3008448        10   -2
   0.0999087  -0.4995437  -0.1002816         9   -2
   0.0999087  -0.2997262   0.1002816         5   -3
   0.0999087  -0.2997262   0.3008448         6   -3
   0.0999087  -0.2997262   0.5014080         7   -3
   0.0999087  -0.2997262  -0.7019712         8   -3
   0.0999087  -0.2997262  -0.5014080         7    4
   0.0999087  -0.2997262  -0.3008448         6    4
   0.0999087  -0.2997262  -0.1002816         5    4
   0.0999087  -0.0999087   0.1002816         1   -3
   0.0999087  -0.0999087   0.3008448         2   -3
   0.0999087  -0.0999087   0.5014080         3   -3
   0.0999087  -0.0999087  -0.7019712         4   -3
   0.0999087  -0.0999087  -0.5014080         3    4
   0.0999087  -0.0999087  -0.3008448         2    4
   0.0999087  -0.0999087  -0.1002816         1    4
   0.2997262   0.0999087   0.1002816         5   -6
   0.2997262   0.0999087   0.3008448         6   -6
   0.2997262   0.0999087   0.5014080         7   -6
   0.2997262   0.0999087   0.7019712         8    5
   0.2997262   0.0999087  -0.5014080         7    5
   0.2997262   0.0999087  -0.3008448         6    5
   0.2997262   0.0999087  -0.1002816         5    5
   0.2997262   0.2997262   0.1002816        13    1
   0.2997262   0.2997262   0.3008448        14    1
   0.2997262   0.2997262   0.5014080        15    1
   0.2997262   0.2997262  -0.7019712        16    1
   0.2997262   0.2997262  -0.5014080        15   -2
   0.2997262   0.2997262  -0.3008448        14   -2
   0.2997262   0.2997262  -0.1002816        13   -2
   0.2997262  -0.4995437   0.1002816        17    1
   0.2997262  -0.4995437   0.3008448        18    1
   0.2997262  -0.4995437   0.5014080        19    1
   0.2997262  -0.4995437  -0.7019712        20    1
   0.2997262  -0.4995437  -0.5014080        19   -2
   0.2997262  -0.4995437  -0.3008448        18   -2
   0.2997262  -0.4995437  -0.1002816        17   -2
   0.2997262  -0.2997262   0.1002816        13   -3
   0.2997262  -0.2997262   0.3008448        14   -3
   0.2997262  -0.2997262   0.5014080        15   -3
   0.2997262  -0.2997262  -0.7019712        16   -3
   0.2997262  -0.2997262  -0.5014080        15    4
   0.2997262  -0.2997262  -0.3008448        14    4
   0.2997262  -0.2997262  -0.1002816        13    4
   0.2997262  -0.0999087   0.1002816         5    8
   0.2997262  -0.0999087   0.3008448         6    8
   0.2997262  -0.0999087   0.5014080         7    8
   0.2997262  -0.0999087   0.7019712         8   -7
   0.2997262  -0.0999087  -0.5014080         7   -7
   0.2997262  -0.0999087  -0.3008448         6   -7
   0.2997262  -0.0999087  -0.1002816         5   -7
  -0.4995437   0.0999087   0.1002816         9   -6
  -0.4995437   0.0999087   0.3008448        10   -6
  -0.4995437   0.0999087   0.5014080        11   -6
  -0.4995437   0.0999087   0.7019712        12    5
  -0.4995437   0.0999087  -0.5014080        11    5
  -0.4995437   0.0999087  -0.3008448        10    5
  -0.4995437   0.0999087  -0.1002816         9    5
  -0.4995437   0.2997262   0.1002816        17   -6
  -0.4995437   0.2997262   0.3008448        18   -6
  -0.4995437   0.2997262   0.5014080        19   -6
  -0.4995437   0.2997262   0.7019712        20    5
  -0.4995437   0.2997262  -0.5014080        19    5
  -0.4995437   0.2997262  -0.3008448        18    5
  -0.4995437   0.2997262  -0.1002816        17    5
  -0.4995437  -0.4995437   0.1002816        21    1
  -0.4995437  -0.4995437   0.3008448        22    1
  -0.4995437  -0.4995437   0.5014080        23    1
  -0.4995437  -0.4995437  -0.7019712        24    1
   0.4995437   0.4995437  -0.5014080        23   -1
   0.4995437   0.4995437  -0.3008448        22   -1
   0.4995437   0.4995437  -0.1002816        21   -1
   0.4995437  -0.2997262   0.1002816        17   -5
   0.4995437  -0.2997262   0.3008448        18   -5
   0.4995437  -0.2997262   0.5014080        19   -5
   0.4995437  -0.2997262  -0.7019712        20   -5
   0.4995437  -0.2997262  -0.5014080        19    6
   0.4995437  -0.2997262  -0.3008448        18    6
   0.4995437  -0.2997262  -0.1002816        17    6
   0.4995437  -0.0999087   0.1002816         9   -5
   0.4995437  -0.0999087   0.3008448        10   -5
   0.4995437  -0.0999087   0.5014080        11   -5
   0.4995437  -0.0999087  -0.7019712        12   -5
   0.4995437  -0.0999087  -0.5014080        11    6
   0.4995437  -0.0999087  -0.3008448        10    6
   0.4995437  -0.0999087  -0.1002816         9    6
  -0.2997262   0.0999087   0.1002816         5    7
  -0.2997262   0.0999087   0.3008448         6    7
  -0.2997262   0.0999087   0.5014080         7    7
  -0.2997262   0.0999087  -0.7019712         8    7
  -0.2997262   0.0999087  -0.5014080         7   -8
  -0.2997262   0.0999087  -0.3008448         6   -8
  -0.2997262   0.0999087  -0.1002816         5   -8
  -0.2997262   0.2997262   0.1002816        13   -4
  -0.2997262   0.2997262   0.3008448        14   -4
  -0.2997262   0.2997262   0.5014080        15   -4
  -0.2997262   0.2997262   0.7019712        16    3
  -0.2997262   0.2997262  -0.5014080        15    3
  -0.2997262   0.2997262  -0.3008448        14    3
  -0.2997262   0.2997262  -0.1002816        13    3
  -0.2997262   0.4995437   0.1002816        17    2
  -0.2997262   0.4995437   0.3008448        18    2
  -0.2997262   0.4995437   0.5014080        19    2
  -0.2997262   0.4995437   0.7019712        20   -1
  -0.2997262   0.4995437  -0.5014080        19   -1
  -0.2997262   0.4995437  -0.3008448        18   -1
  -0.2997262   0.4995437  -0.1002816        17   -1
  -0.2997262  -0.2997262   0.1002816        13    2
  -0.2997262  -0.2997262   0.3008448        14    2
  -0.2997262  -0.2997262   0.5014080        15    2
  -0.2997262  -0.2997262   0.7019712        16   -1
  -0.2997262  -0.2997262  -0.5014080        15   -1
  -0.2997262  -0.2997262  -0.3008448        14   -1
  -0.2997262  -0.2997262  -0.1002816        13   -1
  -0.2997262  -0.0999087   0.1002816         5   -5
  -0.2997262  -0.0999087   0.3008448         6   -5
  -0.2997262  -0.0999087   0.5014080         7   -5
  -0.2997262  -0.0999087  -0.7019712         8   -5
  -0.2997262  -0.0999087  -0.5014080         7    6
  -0.2997262  -0.0999087  -0.3008448         6    6
  -0.2997262  -0.0999087  -0.1002816         5    6
  -0.0999087   0.0999087   0.1002816         1   -4
  -0.0999087   0.0999087   0.3008448         2   -4
  -0.0999087   0.0999087   0.5014080         3   -4
  -0.0999087   0.0999087   0.7019712         4    3
  -0.0999087   0.0999087  -0.5014080         3    3
  -0.0999087   0.0999087  -0.3008448         2    3
  -0.0999087   0.0999087  -0.1002816         1    3
  -0.0999087   0.2997262   0.1002816         5   -4
  -0.0999087   0.2997262   0.3008448         6   -4
  -0.0999087   0.2997262   0.5014080         7   -4
  -0.0999087   0.2997262   0.7019712         8    3
  -0.0999087   0.2997262  -0.5014080         7    3
  -0.0999087   0.2997262  -0.3008448         6    3
  -0.0999087   0.2997262  -0.1002816         5    3
  -0.0999087   0.4995437   0.1002816         9    2
  -0.0999087   0.4995437   0.3008448        10    2
  -0.0999087   0.4995437   0.5014080        11    2
  -0.0999087   0.4995437   0.7019712        12   -1
  -0.0999087   0.4995437  -0.5014080        11   -1
  -0.0999087   0.4995437  -0.3008448        10   -1
  -0.0999087   0.4995437  -0.1002816         9   -1
  -0.0999087  -0.2997262   0.1002816         5    2
  -0.0999087  -0.2997262   0.3008448         6    2
  -0.0999087  -0.2997262   0.5014080         7    2
  -0.0999087  -0.2997262   0.7019712         8   -1
  -0.0999087  -0.2997262  -0.5014080         7   -1
  -0.0999087  -0.2997262  -0.3008448         6   -1
  -0.0999087  -0.2997262  -0.1002816         5   -1
  -0.0999087  -0.0999087   0.1002816         1    2
  -0.0999087  -0.0999087   0.3008448         2    2
  -0.0999087  -0.0999087   0.5014080         3    2
  -0.0999087  -0.0999087   0.7019712         4   -1
  -0.0999087  -0.0999087  -0.5014080         3   -1
  -0.0999087  -0.0999087  -0.3008448         2   -1
  -0.0999087  -0.0999087  -0.1002816         1   -1
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         385     385    110                 9878     9878    1528
     Max         386     386    111                 9879     9879    1529
     Sum        2313    2313    665                59271    59271    9173
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       8.5038  a.u.
     unit-cell volume          =     438.8114 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        56.00
     number of Kohn-Sham states=           34
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     cutoff for Fock operator  =     400.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = HSE ( 1  4 12  4 0 0)
     EXX-fraction              =        0.25

     celldm(1)=   8.503768  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000913   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000913   0.000000 )  
               a(3) = (   0.000000   0.000000   0.712280 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.999087  0.000000  0.000000 )  
               b(2) = (  0.000000  0.999087  0.000000 )  
               b(3) = (  0.000000  0.000000  1.403942 )  


     PseudoPot. # 1 for Os read from file:
     /work/e547/e547/lars2/pseudo/SG15_ONCV_FR/Os_ONCV_PBE_FR-1.0.upf
     MD5 check sum: 16d824768187a9530179988d799f6e71
     Pseudo is Norm-conserving, Zval = 16.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of  602 points,  8 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
                l(7) =   3
                l(8) =   3

     PseudoPot. # 2 for O  read from file:
     /work/e547/e547/lars2/pseudo/SG15_ONCV_FR/O_ONCV_PBE_FR-1.0.upf
     MD5 check sum: 79926629bcf86ee983d768df04bab26e
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of  602 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1

     atomic species   valence    mass     pseudopotential
        Os            16.00   190.23000     Os( 1.00)
        O              6.00    15.99900     O ( 1.00)

     16 Sym. Ops., with inversion, found ( 8 have fractional translation)


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )    f =(  0.5000000 )
                  (     0          1          0      )       ( -0.5000000 )
                  (     0          0         -1      )       (  0.5000000 )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.5004567 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.5004567 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.3561400 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )    f =( -0.5000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (     0          0         -1      )       (  0.5000000 )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.5004567 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5004567 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.3561400 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )    f =( -0.5000000 )
                  (     1          0          0      )       (  0.5000000 )
                  (     0          0          1      )       ( -0.5000000 )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.5004567 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.5004567 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3561400 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )    f =(  0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          0          1      )       ( -0.5000000 )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.5004567 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.5004567 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3561400 )


      isym =  9     inversion                                    

 cryst.   s( 9) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 9) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 10     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(10) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(10) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 11     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(11) = (     1          0          0      )    f =( -0.5000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (     0          0          1      )       ( -0.5000000 )

 cart.    s(11) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.5004567 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5004567 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3561400 )


      isym = 12     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(12) = (    -1          0          0      )    f =(  0.5000000 )
                  (     0          1          0      )       ( -0.5000000 )
                  (     0          0          1      )       ( -0.5000000 )

 cart.    s(12) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.5004567 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.5004567 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3561400 )


      isym = 13     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(13) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(13) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 14     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(14) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(14) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 15     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(15) = (     0          1          0      )    f =(  0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          0         -1      )       (  0.5000000 )

 cart.    s(15) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.5004567 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.5004567 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.3561400 )


      isym = 16     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(16) = (     0         -1          0      )    f =( -0.5000000 )
                  (     1          0          0      )       (  0.5000000 )
                  (     0          0         -1      )       (  0.5000000 )

 cart.    s(16) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.5004567 )
                  ( -1.0000000  0.0000000  0.0000000 )       (  0.5004567 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.3561400 )


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Os  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Os  tau(   2) = (   0.5004567   0.5004567   0.3561400  )
         3           O   tau(   3) = (   0.3084166   0.3084166   0.0000000  )
         4           O   tau(   4) = (   0.6924969   0.6924969   0.0000000  )
         5           O   tau(   5) = (   0.1920401   0.8088733   0.3561400  )
         6           O   tau(   6) = (   0.8088733   0.1920401   0.3561400  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Os  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Os  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.3081351  0.3081351  0.0000000  )
         4           O   tau(   4) = (  0.6918649  0.6918649  0.0000000  )
         5           O   tau(   5) = (  0.1918649  0.8081351  0.5000000  )
         6           O   tau(   6) = (  0.8081351  0.1918649  0.5000000  )

     number of k points=    24  Marzari-Vanderbilt smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0999087   0.0999087   0.1002816), wk =   0.0914286
        k(    2) = (   0.0999087   0.0999087   0.3008448), wk =   0.0914286
        k(    3) = (   0.0999087   0.0999087   0.5014080), wk =   0.0914286
        k(    4) = (   0.0999087   0.0999087  -0.7019712), wk =   0.0457143
        k(    5) = (   0.0999087   0.2997262   0.1002816), wk =   0.1828571
        k(    6) = (   0.0999087   0.2997262   0.3008448), wk =   0.1828571
        k(    7) = (   0.0999087   0.2997262   0.5014080), wk =   0.1828571
        k(    8) = (   0.0999087   0.2997262  -0.7019712), wk =   0.0914286
        k(    9) = (   0.0999087  -0.4995437   0.1002816), wk =   0.0914286
        k(   10) = (   0.0999087  -0.4995437   0.3008448), wk =   0.0914286
        k(   11) = (   0.0999087  -0.4995437   0.5014080), wk =   0.0914286
        k(   12) = (   0.0999087  -0.4995437  -0.7019712), wk =   0.0457143
        k(   13) = (   0.2997262   0.2997262   0.1002816), wk =   0.0914286
        k(   14) = (   0.2997262   0.2997262   0.3008448), wk =   0.0914286
        k(   15) = (   0.2997262   0.2997262   0.5014080), wk =   0.0914286
        k(   16) = (   0.2997262   0.2997262  -0.7019712), wk =   0.0457143
        k(   17) = (   0.2997262  -0.4995437   0.1002816), wk =   0.0914286
        k(   18) = (   0.2997262  -0.4995437   0.3008448), wk =   0.0914286
        k(   19) = (   0.2997262  -0.4995437   0.5014080), wk =   0.0914286
        k(   20) = (   0.2997262  -0.4995437  -0.7019712), wk =   0.0457143
        k(   21) = (  -0.4995437  -0.4995437   0.1002816), wk =   0.0228571
        k(   22) = (  -0.4995437  -0.4995437   0.3008448), wk =   0.0228571
        k(   23) = (  -0.4995437  -0.4995437   0.5014080), wk =   0.0228571
        k(   24) = (  -0.4995437  -0.4995437  -0.7019712), wk =   0.0114286

                       cryst. coord.
        k(    1) = (   0.1000000   0.1000000   0.0714286), wk =   0.0914286
        k(    2) = (   0.1000000   0.1000000   0.2142857), wk =   0.0914286
        k(    3) = (   0.1000000   0.1000000   0.3571429), wk =   0.0914286
        k(    4) = (   0.1000000   0.1000000  -0.5000000), wk =   0.0457143
        k(    5) = (   0.1000000   0.3000000   0.0714286), wk =   0.1828571
        k(    6) = (   0.1000000   0.3000000   0.2142857), wk =   0.1828571
        k(    7) = (   0.1000000   0.3000000   0.3571429), wk =   0.1828571
        k(    8) = (   0.1000000   0.3000000  -0.5000000), wk =   0.0914286
        k(    9) = (   0.1000000  -0.5000000   0.0714286), wk =   0.0914286
        k(   10) = (   0.1000000  -0.5000000   0.2142857), wk =   0.0914286
        k(   11) = (   0.1000000  -0.5000000   0.3571429), wk =   0.0914286
        k(   12) = (   0.1000000  -0.5000000  -0.5000000), wk =   0.0457143
        k(   13) = (   0.3000000   0.3000000   0.0714286), wk =   0.0914286
        k(   14) = (   0.3000000   0.3000000   0.2142857), wk =   0.0914286
        k(   15) = (   0.3000000   0.3000000   0.3571429), wk =   0.0914286
        k(   16) = (   0.3000000   0.3000000  -0.5000000), wk =   0.0457143
        k(   17) = (   0.3000000  -0.5000000   0.0714286), wk =   0.0914286
        k(   18) = (   0.3000000  -0.5000000   0.2142857), wk =   0.0914286
        k(   19) = (   0.3000000  -0.5000000   0.3571429), wk =   0.0914286
        k(   20) = (   0.3000000  -0.5000000  -0.5000000), wk =   0.0457143
        k(   21) = (  -0.5000000  -0.5000000   0.0714286), wk =   0.0228571
        k(   22) = (  -0.5000000  -0.5000000   0.2142857), wk =   0.0228571
        k(   23) = (  -0.5000000  -0.5000000   0.3571429), wk =   0.0228571
        k(   24) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0114286

     Dense  grid:    59271 G-vectors     FFT dimensions: (  60,  60,  40)

     Estimated max dynamical RAM per process >   14368.29MB

     Estimated total allocated dynamical RAM >  344839.05MB

     Initial potential from superposition of free atoms

     starting charge   55.91436, renormalised to   56.00000
     Starting wfc are random

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     3.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations = 10.0

     total cpu time spent up to now is        3.7 secs

     total energy              =    -495.15712102 Ry
     Harris-Foulkes estimate   =    -496.12895067 Ry
     estimated scf accuracy    <       1.27558231 Ry

     iteration #  2     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.28E-03,  avg # of iterations =  4.4

     total cpu time spent up to now is        5.0 secs

     total energy              =    -495.30523493 Ry
     Harris-Foulkes estimate   =    -497.07872309 Ry
     estimated scf accuracy    <       4.71036487 Ry

     iteration #  3     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.28E-03,  avg # of iterations =  3.8

     total cpu time spent up to now is        6.1 secs

     total energy              =    -496.10972446 Ry
     Harris-Foulkes estimate   =    -496.11988419 Ry
     estimated scf accuracy    <       0.02728642 Ry

     iteration #  4     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  4.87E-05,  avg # of iterations =  4.6

     total cpu time spent up to now is        7.5 secs

     total energy              =    -496.12473249 Ry
     Harris-Foulkes estimate   =    -496.12741001 Ry
     estimated scf accuracy    <       0.00823911 Ry

     iteration #  5     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.47E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is        8.5 secs

     total energy              =    -496.12639625 Ry
     Harris-Foulkes estimate   =    -496.12661819 Ry
     estimated scf accuracy    <       0.00044920 Ry

     iteration #  6     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.02E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is        9.6 secs

     total energy              =    -496.12651253 Ry
     Harris-Foulkes estimate   =    -496.12652098 Ry
     estimated scf accuracy    <       0.00002309 Ry

     iteration #  7     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  4.12E-08,  avg # of iterations =  4.2

     total cpu time spent up to now is       10.9 secs

     total energy              =    -496.12652058 Ry
     Harris-Foulkes estimate   =    -496.12652096 Ry
     estimated scf accuracy    <       0.00000096 Ry

     iteration #  8     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.71E-09,  avg # of iterations =  4.5

     total cpu time spent up to now is       12.2 secs

     total energy              =    -496.12652109 Ry
     Harris-Foulkes estimate   =    -496.12652112 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  9     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.57E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is       13.2 secs

     total energy              =    -496.12652110 Ry
     Harris-Foulkes estimate   =    -496.12652111 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 10     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.97E-11,  avg # of iterations =  4.1

     total cpu time spent up to now is       14.4 secs

     total energy              =    -496.12652111 Ry
     Harris-Foulkes estimate   =    -496.12652111 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration # 11     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.71E-13,  avg # of iterations =  4.7

     total cpu time spent up to now is       15.8 secs

     total energy              =    -496.12652111 Ry
     Harris-Foulkes estimate   =    -496.12652111 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     iteration # 12     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.36E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is       16.8 secs

     End of self-consistent calculation

          k = 0.0999 0.0999 0.1003 (  7452 PWs)   bands (ev):

   -72.3530 -72.3507 -32.7512 -32.7505 -32.3750 -32.3554 -32.2614 -32.2606
    -6.7620  -5.6980  -4.8158  -4.6923   4.9069   5.3284   6.6172   6.7969
     6.8071   8.7984   9.0613   9.3953  10.0639  10.7406  10.8656  11.5665
    13.0210  13.0646  13.3945  13.4664  13.5538  16.2067  16.7250  18.9258
    19.2982  19.3559

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.0999 0.3008 (  7423 PWs)   bands (ev):

   -72.3515 -72.3497 -32.7477 -32.7475 -32.4183 -32.4029 -32.2545 -32.2542
    -6.4242  -5.5232  -4.9748  -4.8755   5.3635   5.6806   6.7653   7.0350
     7.2515   7.8078   8.8004   9.4262   9.6976  10.0999  10.2420  11.1616
    13.0178  13.5220  13.8304  14.0481  14.2434  15.8284  17.3608  18.2067
    18.5855  19.9617

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.4398   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.0999 0.5014 (  7406 PWs)   bands (ev):

   -72.3496 -72.3486 -32.7438 -32.7433 -32.4709 -32.4624 -32.2461 -32.2461
    -5.9288  -5.4173  -5.1014  -5.0937   5.9922   6.1881   6.7507   7.0850
     7.5413   7.8373   8.0167   9.2400   9.3293   9.9318  10.0887  10.2570
    13.4300  13.5862  13.9200  14.7443  14.7470  15.4217  17.4191  17.9169
    18.1273  19.2315

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.0999-0.7020 (  7414 PWs)   bands (ev):

   -72.3485 -72.3485 -32.7423 -32.7414 -32.4919 -32.4908 -32.2425 -32.2423
    -5.5929  -5.5192  -5.1875  -5.1112   6.2051   6.3632   6.6562   7.1181
     7.2915   8.2684   8.7859   8.8660   8.9464   9.1780  10.0440  10.2786
    13.6475  13.6754  13.9506  14.3488  15.0841  15.5617  17.1483  17.6540
    18.3645  18.9140

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.2997 0.1003 (  7417 PWs)   bands (ev):

   -72.3525 -72.3511 -32.7509 -32.7498 -32.3712 -32.3591 -32.2627 -32.2615
    -6.4830  -5.6884  -5.1029  -4.8325   5.2784   6.0801   6.7220   6.8433
     7.2543   8.1104   8.7410   8.9070   9.4763  10.0215  10.6317  11.2783
    13.3109  13.3982  13.6707  13.9314  14.1482  15.6506  17.5388  18.6900
    19.1277  19.9869

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.2997 0.3008 (  7417 PWs)   bands (ev):

   -72.3512 -72.3500 -32.7479 -32.7475 -32.4152 -32.4056 -32.2552 -32.2547
    -6.1825  -5.4514  -5.2608  -4.9880   5.6542   6.3807   6.7371   7.0045
     7.4052   7.9372   8.1941   8.6610   9.3858   9.9564  10.4181  11.0920
    13.0353  13.7469  13.9076  14.2151  14.6168  15.4208  17.6622  17.9342
    18.4180  19.9522

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0301   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.2997 0.5014 (  7411 PWs)   bands (ev):

   -72.3494 -72.3488 -32.7449 -32.7441 -32.4686 -32.4633 -32.2463 -32.2462
    -5.8031  -5.4707  -5.1499  -5.1305   6.1366   6.3563   6.5963   6.8135
     7.4751   7.8802   8.5536   9.0909   9.3279   9.6866  10.0743  10.7418
    12.8775  13.7714  13.9570  14.0419  15.0481  15.4961  16.9627  17.4669
    18.8302  19.7362

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999 0.2997-0.7020 (  7412 PWs)   bands (ev):

   -72.3485 -72.3485 -32.7439 -32.7425 -32.4913 -32.4895 -32.2425 -32.2421
    -5.6563  -5.5645  -5.1321  -5.0361   5.9832   6.2678   6.5545   6.7885
     7.6552   8.6276   8.6360   8.9370   9.3769   9.8622   9.8727  10.2262
    13.1262  13.5150  13.7372  13.8116  15.2200  15.7115  16.7878  17.1961
    19.1344  19.6283

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999-0.4995 0.1003 (  7398 PWs)   bands (ev):

   -72.3518 -72.3518 -32.7501 -32.7501 -32.3652 -32.3651 -32.2627 -32.2627
    -6.0240  -6.0240  -5.0712  -5.0712   6.0541   6.0541   6.8041   6.8041
     7.9844   7.9844   8.3782   8.3782   9.1278   9.1278  10.8815  10.8815
    13.6068  13.6068  13.9912  13.9912  14.8524  14.8524  18.6571  18.6571
    18.9493  18.9493

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999-0.4995 0.3008 (  7412 PWs)   bands (ev):

   -72.3506 -72.3506 -32.7477 -32.7477 -32.4103 -32.4103 -32.2553 -32.2553
    -5.7755  -5.7755  -5.1917  -5.1917   6.3742   6.3742   6.8398   6.8398
     7.5068   7.5068   8.5517   8.5517   9.1583   9.1583  10.7656  10.7656
    13.5572  13.5572  14.1578  14.1578  14.9701  14.9701  17.6922  17.6922
    19.1750  19.1750

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999-0.4995 0.5014 (  7404 PWs)   bands (ev):

   -72.3491 -72.3491 -32.7451 -32.7451 -32.4656 -32.4656 -32.2463 -32.2463
    -5.6159  -5.6159  -5.1652  -5.1652   6.2640   6.2640   6.7172   6.7172
     7.6534   7.6534   8.8215   8.8215   9.4771   9.4772  10.5835  10.5835
    13.0323  13.0323  14.0347  14.0347  15.3304  15.3304  17.0006  17.0006
    19.5694  19.5694

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.0999-0.4995-0.7020 (  7408 PWs)   bands (ev):

   -72.3485 -72.3485 -32.7440 -32.7440 -32.4898 -32.4898 -32.2423 -32.2423
    -5.6429  -5.6429  -5.0447  -5.0447   5.9163   5.9163   6.7838   6.7838
     8.1557   8.1557   8.8296   8.8296   9.4487   9.4487  10.7075  10.7075
    12.6638  12.6638  13.8064  13.8064  15.5337  15.5337  16.8196  16.8196
    19.7810  19.7810

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997 0.2997 0.1003 (  7410 PWs)   bands (ev):

   -72.3522 -72.3514 -32.7520 -32.7503 -32.3689 -32.3614 -32.2627 -32.2608
    -6.3616  -5.8419  -5.1097  -4.7712   4.9489   6.0651   6.6316   6.7887
     7.6914   8.2070   8.8355   9.3122   9.6319  10.0645  10.3529  10.8854
    13.0812  13.1553  13.6586  14.0340  14.4698  15.4404  17.5428  18.6884
    19.3480  19.3707

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997 0.2997 0.3008 (  7423 PWs)   bands (ev):

   -72.3510 -72.3503 -32.7484 -32.7479 -32.4135 -32.4074 -32.2554 -32.2544
    -6.0718  -5.6032  -5.2412  -4.9475   5.3580   6.3790   6.5757   6.8045
     7.6153   8.2571   8.5969   8.7685   9.5626  10.0289  10.2164  10.7776
    13.2058  13.4793  13.9309  14.3016  14.6096  15.1517  17.6782  18.0952
    18.5542  19.4723

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997 0.2997 0.5014 (  7399 PWs)   bands (ev):

   -72.3493 -72.3489 -32.7452 -32.7439 -32.4681 -32.4642 -32.2465 -32.2463
    -5.7089  -5.4972  -5.1752  -5.1581   5.9571   6.2667   6.6531   6.7536
     7.2204   7.9701   8.9380   8.9700   9.3412   9.9981  10.1756  10.8991
    12.9480  13.7116  14.0352  14.3055  14.3696  15.4156  16.9722  17.8600
    18.5901  19.5483

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997 0.2997-0.7020 (  7394 PWs)   bands (ev):

   -72.3485 -72.3485 -32.7441 -32.7419 -32.4921 -32.4892 -32.2429 -32.2423
    -5.6413  -5.4425  -5.2489  -5.0433   5.9030   6.4375   6.6365   6.7257
     6.9475   8.5137   8.6458   8.9145   9.6025  10.1226  10.2115  10.7053
    12.9485  13.7197  13.7792  13.9910  14.5534  15.6519  16.7766  17.6126
    18.6776  19.6461

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997-0.4995 0.1003 (  7398 PWs)   bands (ev):

   -72.3518 -72.3518 -32.7516 -32.7516 -32.3651 -32.3651 -32.2615 -32.2615
    -6.1278  -6.1278  -4.9085  -4.9085   5.2769   5.2769   6.6778   6.6778
     8.4302   8.4302   9.4146   9.4146   9.4790   9.4790  10.3725  10.3726
    13.3326  13.3326  13.5423  13.5423  15.0015  15.0015  18.2709  18.2709
    19.1323  19.1323

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997-0.4995 0.3008 (  7400 PWs)   bands (ev):

   -72.3506 -72.3506 -32.7485 -32.7484 -32.4105 -32.4104 -32.2549 -32.2548
    -5.8663  -5.8663  -5.0601  -5.0601   5.6397   5.6397   6.6286   6.6286
     8.2064   8.2064   9.0969   9.0970   9.6229   9.6229  10.2451  10.2451
    13.6312  13.6312  13.8709  13.8709  14.7870  14.7870  18.1216  18.1216
    18.7805  18.7805

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997-0.4995 0.5014 (  7402 PWs)   bands (ev):

   -72.3491 -72.3491 -32.7446 -32.7446 -32.4663 -32.4663 -32.2465 -32.2465
    -5.5813  -5.5813  -5.1839  -5.1839   6.0526   6.0526   6.5819   6.5819
     7.6143   7.6143   9.0889   9.0889   9.6922   9.6922  10.6316  10.6316
    13.4769  13.4769  13.8804  13.8805  14.9285  14.9285  17.4294  17.4294
    19.0789  19.0789

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k = 0.2997-0.4995-0.7020 (  7392 PWs)   bands (ev):

   -72.3485 -72.3485 -32.7429 -32.7429 -32.4909 -32.4909 -32.2428 -32.2428
    -5.5316  -5.5316  -5.1523  -5.1523   6.0972   6.0972   6.5649   6.5649
     7.6273   7.6273   8.8330   8.8330   9.9382   9.9382  10.8431  10.8431
    13.2469  13.2469  13.7815  13.7815  15.0971  15.0971  17.1784  17.1784
    19.1878  19.1878

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k =-0.4995-0.4995 0.1003 (  7416 PWs)   bands (ev):

   -72.3518 -72.3518 -32.7526 -32.7526 -32.3651 -32.3651 -32.2608 -32.2608
    -6.1805  -6.1805  -4.8182  -4.8182   4.9452   4.9452   6.6023   6.6023
     9.0383   9.0383   9.2866   9.2866   9.6933   9.6933  10.4985  10.4985
    13.0802  13.0802  13.2086  13.2087  15.0916  15.0916  17.9899  17.9899
    19.3396  19.3396

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k =-0.4995-0.4995 0.3008 (  7408 PWs)   bands (ev):

   -72.3506 -72.3506 -32.7489 -32.7489 -32.4106 -32.4105 -32.2546 -32.2545
    -5.9102  -5.9102  -4.9904  -4.9904   5.3437   5.3437   6.5298   6.5298
     8.6267   8.6267   9.5012   9.5012   9.5256   9.5256  10.1202  10.1202
    13.5383  13.5383  13.8059  13.8059  14.6596  14.6596  18.4059  18.4059
    18.5310  18.5310

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k =-0.4995-0.4995 0.5014 (  7400 PWs)   bands (ev):

   -72.3491 -72.3491 -32.7443 -32.7443 -32.4667 -32.4667 -32.2467 -32.2467
    -5.5584  -5.5584  -5.1968  -5.1968   5.9120   5.9120   6.5381   6.5381
     7.6082   7.6082   9.1559   9.1559   9.8825   9.8825  10.6623  10.6623
    13.7481  13.7482  14.0702  14.0702  14.4018  14.4018  17.8228  17.8228
    18.6491  18.6491

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

          k =-0.4995-0.4995-0.7020 (  7368 PWs)   bands (ev):

   -72.3485 -72.3485 -32.7422 -32.7422 -32.4915 -32.4915 -32.2432 -32.2432
    -5.3957  -5.3957  -5.2858  -5.2858   6.1972   6.1972   6.5675   6.5675
     7.2104   7.2104   8.9362   8.9363  10.0739  10.0739  10.9803  10.9803
    13.7565  13.7565  13.7782  13.7782  14.6449  14.6449  17.5747  17.5747
    18.6521  18.6521

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000

     the Fermi energy is    14.2441 ev

!    total energy              =    -496.12652111 Ry
     Harris-Foulkes estimate   =    -496.12652111 Ry
     estimated scf accuracy    <          3.7E-12 Ry

     convergence has been achieved in  12 iterations
 DPOTRF exited with INFO=            7
 DPOTRF exited with INFO=            7
 DPOTRF exited with INFO=            7
 DPOTRF exited with INFO=            7
 DPOTRF exited with INFO=            7
 DPOTRF exited with INFO=            7






 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine DPOTRF (1):
     Error in routine DPOTRF (1):
     Error in routine DPOTRF (1):
     Cholesky failed in aceupdate.
     Error in routine DPOTRF (1):
     Cholesky failed in aceupdate.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine DPOTRF (1):
     Cholesky failed in aceupdate.

     Cholesky failed in aceupdate.
     Cholesky failed in aceupdate.
     Error in routine DPOTRF (1):
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Cholesky failed in aceupdate.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
     stopping ...
     stopping ...


     stopping ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

     stopping ...
Application 30970794 exit codes: 134
Application 30970794 resources: utime ~338s, stime ~7s, Rss ~2453112, inblocks ~85452, outblocks ~200574


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