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_automaticCode: 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
best