calculation stopped

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ilias-serifi
Posts: 51
Joined: Mon Dec 17, 2018 12:43 pm
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calculation stopped

Post by ilias-serifi »

Hi dear administrators and experts
hope you are doing well
i have a problem in the calculations the process stopped suddenly without a crash file or error the scf and nscf are calculated well but in the beginning of the wannierization its stopped

Code: Select all

     Spin CASE ( default = unpolarized )

     Initializing Wannier90

Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
tee: 'sortie standard': Ressource temporairement non disponible


this is what i get in wout

Code: Select all

  
 *---------------------------------- MAIN ------------------------------------*
 |  Number of Wannier Functions               :                12             |
 |  Number of Objective Wannier Functions     :                12             |
 |  Number of input Bloch states              :                30             |
 |  Output verbosity (1=low, 5=high)          :                 2             |
 |  Timing Level (1=low, 5=high)              :                 1             |
 |  Optimisation (0=memory, 3=speed)          :                 3             |
 |  Length Unit                               :               Ang             |
 |  Post-processing setup (write *.nnkp)      :                 T             |
 |  Using Gamma-only branch of algorithms     :                 F             |
 *----------------------------------------------------------------------------*
 *------------------------------- WANNIERISE ---------------------------------*
 |  Total number of iterations                :               300             |
 |  Number of CG steps before reset           :                 5             |
 |  Trial step length for line search         :             2.000             |
 |  Convergence tolerence                     :         0.100E-09             |
 |  Convergence window                        :                -1             |
 |  Iterations between writing output         :                50             |
 |  Iterations between backing up to disk     :               100             |
 |  Write r^2_nm to file                      :                 F             |
 |  Write xyz WF centres to file              :                 F             |
 |  Write on-site energies <0n|H|0n> to file  :                 F             |
 |  Use guiding centre to control phases      :                 T             |
 |  Use phases for initial projections        :                 F             |
 |  Iterations before starting guiding centres:                 0             |
 |  Iterations between using guiding centres  :                 1             |
 *----------------------------------------------------------------------------*
 *------------------------------- DISENTANGLE --------------------------------*
 |  Using band disentanglement                :                 T             |
 |  Total number of iterations                :              5000             |
 |  Mixing ratio                              :             0.900             |
 |  Convergence tolerence                     :         1.000E-10             |
 |  Convergence window                        :                 3             |
 *----------------------------------------------------------------------------*
 *-------------------------------- PLOTTING ----------------------------------*
 |  Plotting interpolated bandstructure       :                 T             |
 |   Number of K-path sections                :                 4             |
 |   Divisions along first K-path section     :                40             |
 |   Output format                            :           gnuplot             |
 |   Output mode                              :               s-k             |
 *----------------------------------------------------------------------------*
 |   K-space path sections:                                                   |
 |    From: G       0.000  0.000  0.000     To: Y       0.000  0.500  0.000   |
 |    From: Y       0.000  0.500  0.000     To: T       0.500  0.500  0.000   |
 |    From: T       0.500  0.500  0.000     To: Z       0.500  0.000  0.000   |
 |    From: Z       0.500  0.000  0.000     To: G       0.000  0.000  0.000   |
 *----------------------------------------------------------------------------*
 Time to read parameters        0.002 (sec)

 *---------------------------------- K-MESH ----------------------------------*
 +----------------------------------------------------------------------------+
 |                    Distance to Nearest-Neighbour Shells                    |
 |                    ------------------------------------                    |
 |          Shell             Distance (Ang^-1)          Multiplicity         |
 |          -----             -----------------          ------------         |
 |             1                   0.020694                      1            |
 |             2                   0.020998                      1            |
 |             3                   0.041388                      1            |
 |             4                   0.041997                      1            |
 |             5                   0.062082                      1            |
 |             6                   0.062995                      1            |
 |             7                   0.082777                      1            |
 |             8                   0.083993                      1            |
 |             9                   0.103471                      1            |
 |            10                   0.104991                      1            |
 |            11                   0.124165                      1            |
 |            12                   0.125990                      1            |
 |            13                   0.144859                      1            |
 |            14                   0.146988                      1            |
 |            15                   0.165553                      1            |
 |            16                   0.167986                      1            |
 |            17                   0.186247                      1            |
 |            18                   0.188984                      1            |
 |            19                   0.206942                      1            |
 |            20                   0.209983                      1            |
 |            21                   0.227636                      1            |
 |            22                   0.230981                      1            |
 |            23                   0.248330                      1            |
 |            24                   0.251979                      1            |
 |            25                   0.269024                      1            |
 |            26                   0.272978                      1            |
 |            27                   0.289718                      1            |
 |            28                   0.293976                      1            |
 |            29                   0.310412                      1            |
 |            30                   0.314159                      4            |
 |            31                   0.314840                      2            |
 |            32                   0.314860                      2            |
 |            33                   0.314974                      1            |
 |            34                   0.316874                      2            |
 |            35                   0.316954                      2            |
 |            36                   0.320235                      2            |
 +----------------------------------------------------------------------------+
 | The b-vectors are chosen automatically                                     |
 | Shell:  1 w_b 2335.3417983      (Ang^2)                                    |
 | Shell:  1 w_b 2335.1446672      (Ang^2)                                    |
 | Shell:  2 w_b 2267.8814119      (Ang^2)                                    |
 | Shell:  1 w_b 2335.1446672      (Ang^2)                                    |
 | Shell:  2 w_b 2267.8814119      (Ang^2)                                    |
 | Shell:  3 w_b    2.5330296      (Ang^2)                                    |
 | SVD found small singular value, Rejecting this shell and trying the next   |
 | SVD found small singular value, Rejecting this shell and trying the next   |
 | SVD found small singular value, Rejecting this shell and trying the next   |
 | SVD found small singular value, Rejecting this shell and trying the next   |
 | SVD found small singular value, Rejecting this shell and trying the next   |
  
 Unable to satisfy B1 with any of the first  36 shells
 Your cell might be very long, or you may have an irregular MP grid
 Try increasing the parameter search_shells in the win file (default=12)
  
 Exiting.......
 kmesh_get_automatic
and this is the epw output

Code: Select all

  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,                                 
                                                Comput. Phys. Commun. 209, 116 (2016) 
                                                                                      

     Program EPW v.5.3.0 starts on 28Jun2021 at 16:17:46 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       4
     Fft bands division:     nmany     =       1

     WARNING: The specified dis_win_min is ignored.
              You should instead use bands_skipped = 'exclude_bands = ...'
              to control the lower bound of band manifold.

     Reading supplied temperature list.

     Reading xml data from directory:

     ./B3Se.save/
     file Se.pbesol-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  4S 4P 3D renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBESOL
                           (   1   4  10   8   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2581    2581    719               321819   321819   46491


     negative rho (up, down):  1.109E-03 0.000E+00
     Reading collected, re-writing distributed wavefunctions

     --                                                                         

     bravais-lattice index     =            0
     lattice parameter (a_0)   =      12.4731  a.u.
     unit-cell volume          =    5126.2002 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            2
     kinetic-energy cut-off    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     Exchange-correlation= PBESOL
                           (   1   4  10   8   0   0   0)


     celldm(1)=   12.47312  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000 -0.0075  0.0000 )  
               a(2) = (  0.0089  0.8718  0.0000 )  
               a(3) = (  0.0000  0.0000  3.0301 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000 -0.0103  0.0000 )  
               b(2) = (  0.0086  1.1470 -0.0000 )  
               b(3) = ( -0.0000  0.0000  0.3300 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Se  78.9600   tau( 1) = (    0.21751    0.23958    1.51504  )
        2        Se  78.9600   tau( 2) = (    0.72041    0.51045    1.51504  )
        3        B   10.8110   tau( 3) = (    0.71651    0.19513    1.51504  )
        4        B   10.8110   tau( 4) = (   -0.00456    0.68450    1.51504  )
        5        B   10.8110   tau( 5) = (    0.44950    0.68111    1.51504  )
        6        B   10.8110   tau( 6) = (    0.48841    0.06899    1.51504  )
        7        B   10.8110   tau( 7) = (    0.94240    0.06554    1.51504  )
        8        B   10.8110   tau( 8) = (    0.22141    0.55493    1.51504  )

      3 Sym.Ops. (with q -> -q+G )


     G cutoff =  945.8046  ( 321819 G-vectors)     FFT grid: ( 64, 54,192)
     number of k points=  100  gaussian broad. (Ry)=  0.0200     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0200000
        k(    2) = (   0.0001651   0.0220581   0.0000000), wk =   0.0200000
        k(    3) = (   0.0003301   0.0441162   0.0000000), wk =   0.0200000
        k(    4) = (   0.0004952   0.0661742   0.0000000), wk =   0.0200000
        k(    5) = (   0.0006602   0.0882323   0.0000000), wk =   0.0200000
        k(    6) = (   0.0008253   0.1102904   0.0000000), wk =   0.0200000
        k(    7) = (   0.0009904   0.1323485   0.0000000), wk =   0.0200000
        k(    8) = (   0.0011554   0.1544066   0.0000000), wk =   0.0200000
        k(    9) = (   0.0013205   0.1764646   0.0000000), wk =   0.0200000
        k(   10) = (   0.0014856   0.1985227   0.0000000), wk =   0.0200000
        k(   11) = (   0.0016506   0.2205808   0.0000000), wk =   0.0200000
        k(   12) = (   0.0018157   0.2426389   0.0000000), wk =   0.0200000
        k(   13) = (   0.0019807   0.2646970   0.0000000), wk =   0.0200000
        k(   14) = (   0.0021458   0.2867551   0.0000000), wk =   0.0200000
        k(   15) = (   0.0023109   0.3088131   0.0000000), wk =   0.0200000
        k(   16) = (   0.0024759   0.3308712   0.0000000), wk =   0.0200000
        k(   17) = (   0.0026410   0.3529293   0.0000000), wk =   0.0200000
        k(   18) = (   0.0028061   0.3749874   0.0000000), wk =   0.0200000
        k(   19) = (   0.0029711   0.3970455   0.0000000), wk =   0.0200000
        k(   20) = (   0.0031362   0.4191035   0.0000000), wk =   0.0200000
        k(   21) = (   0.0033012   0.4411616   0.0000000), wk =   0.0200000
        k(   22) = (   0.0034663   0.4632197   0.0000000), wk =   0.0200000
        k(   23) = (   0.0036314   0.4852778   0.0000000), wk =   0.0200000
        k(   24) = (   0.0037964   0.5073359   0.0000000), wk =   0.0200000
        k(   25) = (   0.0039615   0.5293939   0.0000000), wk =   0.0200000
        k(   26) = (   0.0041266   0.5514520   0.0000000), wk =   0.0200000
        k(   27) = (   0.0042916   0.5735101   0.0000000), wk =   0.0200000
        k(   28) = (   0.0259610   0.5733482   0.0000000), wk =   0.0200000
        k(   29) = (   0.0476304   0.5731863   0.0000000), wk =   0.0200000
        k(   30) = (   0.0692998   0.5730245   0.0000000), wk =   0.0200000
        k(   31) = (   0.0909692   0.5728626   0.0000000), wk =   0.0200000
        k(   32) = (   0.1126386   0.5727007   0.0000000), wk =   0.0200000
        k(   33) = (   0.1343080   0.5725388   0.0000000), wk =   0.0200000
        k(   34) = (   0.1559774   0.5723769   0.0000000), wk =   0.0200000
        k(   35) = (   0.1776468   0.5722151   0.0000000), wk =   0.0200000
        k(   36) = (   0.1993162   0.5720532   0.0000000), wk =   0.0200000
        k(   37) = (   0.2209856   0.5718913   0.0000000), wk =   0.0200000
        k(   38) = (   0.2426550   0.5717294   0.0000000), wk =   0.0200000
        k(   39) = (   0.2643244   0.5715675   0.0000000), wk =   0.0200000
        k(   40) = (   0.2859938   0.5714056   0.0000000), wk =   0.0200000
        k(   41) = (   0.3076632   0.5712438   0.0000000), wk =   0.0200000
        k(   42) = (   0.3293325   0.5710819   0.0000000), wk =   0.0200000
        k(   43) = (   0.3510019   0.5709200   0.0000000), wk =   0.0200000
        k(   44) = (   0.3726713   0.5707581   0.0000000), wk =   0.0200000
        k(   45) = (   0.3943407   0.5705962   0.0000000), wk =   0.0200000
        k(   46) = (   0.4160101   0.5704344   0.0000000), wk =   0.0200000
        k(   47) = (   0.4376795   0.5702725   0.0000000), wk =   0.0200000
        k(   48) = (   0.4593489   0.5701106   0.0000000), wk =   0.0200000
        k(   49) = (   0.4810183   0.5699487   0.0000000), wk =   0.0200000
        k(   50) = (   0.5026877   0.5697868   0.0000000), wk =   0.0200000
        k(   51) = (   0.5025873   0.5484937   0.0000000), wk =   0.0200000
        k(   52) = (   0.5024868   0.5272006   0.0000000), wk =   0.0200000
        k(   53) = (   0.5023864   0.5059075   0.0000000), wk =   0.0200000
        k(   54) = (   0.5022859   0.4846143   0.0000000), wk =   0.0200000
        k(   55) = (   0.5021855   0.4633212   0.0000000), wk =   0.0200000
        k(   56) = (   0.5020850   0.4420281   0.0000000), wk =   0.0200000
        k(   57) = (   0.5019846   0.4207350   0.0000000), wk =   0.0200000
        k(   58) = (   0.5018841   0.3994419   0.0000000), wk =   0.0200000
        k(   59) = (   0.5017837   0.3781487   0.0000000), wk =   0.0200000
        k(   60) = (   0.5016832   0.3568556   0.0000000), wk =   0.0200000
        k(   61) = (   0.5015828   0.3355625   0.0000000), wk =   0.0200000
        k(   62) = (   0.5014823   0.3142694   0.0000000), wk =   0.0200000
        k(   63) = (   0.5013819   0.2929762   0.0000000), wk =   0.0200000
        k(   64) = (   0.5012814   0.2716831   0.0000000), wk =   0.0200000
        k(   65) = (   0.5011810   0.2503900   0.0000000), wk =   0.0200000
        k(   66) = (   0.5010806   0.2290969   0.0000000), wk =   0.0200000
        k(   67) = (   0.5009801   0.2078038   0.0000000), wk =   0.0200000
        k(   68) = (   0.5008797   0.1865106   0.0000000), wk =   0.0200000
        k(   69) = (   0.5007792   0.1652175   0.0000000), wk =   0.0200000
        k(   70) = (   0.5006788   0.1439244   0.0000000), wk =   0.0200000
        k(   71) = (   0.5005783   0.1226313   0.0000000), wk =   0.0200000
        k(   72) = (   0.5004779   0.1013381   0.0000000), wk =   0.0200000
        k(   73) = (   0.5003774   0.0800450   0.0000000), wk =   0.0200000
        k(   74) = (   0.5002770   0.0587519   0.0000000), wk =   0.0200000
        k(   75) = (   0.5001765   0.0374588   0.0000000), wk =   0.0200000
        k(   76) = (   0.5000761   0.0161657   0.0000000), wk =   0.0200000
        k(   77) = (   0.4999756  -0.0051275   0.0000000), wk =   0.0200000
        k(   78) = (   0.4782376  -0.0049045   0.0000000), wk =   0.0200000
        k(   79) = (   0.4564995  -0.0046816   0.0000000), wk =   0.0200000
        k(   80) = (   0.4347614  -0.0044587   0.0000000), wk =   0.0200000
        k(   81) = (   0.4130233  -0.0042357   0.0000000), wk =   0.0200000
        k(   82) = (   0.3912853  -0.0040128   0.0000000), wk =   0.0200000
        k(   83) = (   0.3695472  -0.0037899   0.0000000), wk =   0.0200000
        k(   84) = (   0.3478091  -0.0035669   0.0000000), wk =   0.0200000
        k(   85) = (   0.3260711  -0.0033440   0.0000000), wk =   0.0200000
        k(   86) = (   0.3043330  -0.0031211   0.0000000), wk =   0.0200000
        k(   87) = (   0.2825949  -0.0028981   0.0000000), wk =   0.0200000
        k(   88) = (   0.2608569  -0.0026752   0.0000000), wk =   0.0200000
        k(   89) = (   0.2391188  -0.0024523   0.0000000), wk =   0.0200000
        k(   90) = (   0.2173807  -0.0022293   0.0000000), wk =   0.0200000
        k(   91) = (   0.1956426  -0.0020064   0.0000000), wk =   0.0200000
        k(   92) = (   0.1739046  -0.0017835   0.0000000), wk =   0.0200000
        k(   93) = (   0.1521665  -0.0015605   0.0000000), wk =   0.0200000
        k(   94) = (   0.1304284  -0.0013376   0.0000000), wk =   0.0200000
        k(   95) = (   0.1086904  -0.0011147   0.0000000), wk =   0.0200000
        k(   96) = (   0.0869523  -0.0008917   0.0000000), wk =   0.0200000
        k(   97) = (   0.0652142  -0.0006688   0.0000000), wk =   0.0200000
        k(   98) = (   0.0434761  -0.0004459   0.0000000), wk =   0.0200000
        k(   99) = (   0.0217381  -0.0002229   0.0000000), wk =   0.0200000
        k(  100) = (   0.0000000   0.0000000   0.0000000), wk =   0.0200000

     PseudoPot. # 1 for Se read from file:
     ./Se.pbesol-dn-kjpaw_psl.1.0.0.UPF
     MD5 check sum: a10fdcee15d9848269960d6bf4ccf708
     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1211 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 0 coefficients 


     PseudoPot. # 2 for B  read from file:
     ./B.pbesol-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 899f0a413b756106fdc5644e237f49d6
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1059 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 

     EPW          :      6.92s CPU      7.41s WALL

     EPW          :     21.10s CPU     21.70s WALL

     -------------------------------------------------------------------
     Wannierization on 10 x 10 x  1 electronic grid
     -------------------------------------------------------------------

     Spin CASE ( default = unpolarized )

     Initializing Wannier90

 kmesh_get_automatic
Error: examine the output/error file for details
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
i will be very thankful for your eventual help


best

hpaudya1
Posts: 89
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: calculation stopped

Post by hpaudya1 »

Hi ilias-serifi,

I think, you will get better explanation about your problem from the Wannier90 community if you communicate with them.

If you would like to share your input files, I can still see it in more detail and try to figure this out if you want.

Best,
Hari

ilias-serifi
Posts: 51
Joined: Mon Dec 17, 2018 12:43 pm
Affiliation:

Re: calculation stopped

Post by ilias-serifi »

Hi sir Hari
Thanks you for reply i just figure out that i forget generating k points of nscf from utility not xcrysden this is why i get this error.
Thanks a lot.

Best
Ilias

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