[Wannier] ZHEEV in internal_new_u_and_m failed
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Fri Jan 22 10:49:46 CET 2021
Dear Minkyu Park,
this looks to me as a potential compilation/linking issue with the blas/lapack libraries, I never saw that behaviour.
I can't tell if it's in the amn/mmn files, or in the Wannier90 code itself.
To check if the problem is in Wannier90, you can try to transfer the amn/mmn files to a different machine where you know that Wannier90 works correctly, and check if there the behaviour is correct.
Also, you can try to run Wannier90's test-suite: go in the "test-suite" subfolder of Wannier90 (or get it from https://github.com/wannier-developers/wannier90) and run it with
./run_tests
(you will need to have python 3 and/or be in a python3 virtual environment, and to install a dependency with
pip install configparser
as explained in the README)
If tests fail, it's a good indicator that your Wannier90 compilation is problematic.
Otherwise, you can also do similar checks for QE/pw2wannier90: run the same input with a different QE version and/or on a different machine, and run the new amn/mmn via Wannier90 to see if the problem is reproducible or not.
Hope this helps,
Giovanni Pizzi
--
Giovanni Pizzi
EPFL and NCCR MARVEL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
On 22 Jan 2021, at 04:22, 박민규 <minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>> wrote:
Dear all,
I encountered ZHEEV in internal_new_u_and_m failed error.
I guess it is because I get negative spread 11th Wannier function, what could be the reason?
I used pw2wannier90.x of QuantumEspresso 6.7 to obtain amn and mmn files.
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( -0.058810, 0.060316, 0.385330 ) 4.12571073
WF centre and spread 2 ( -0.059064, 0.060123, 0.384898 ) 4.12589960
WF centre and spread 3 ( 0.217975, 0.057768, -0.139275 ) 2.16369581
WF centre and spread 4 ( 0.217821, 0.058111, -0.139499 ) 2.16293500
WF centre and spread 5 ( 0.259258, 0.028577, 0.156874 ) 2.52258988
WF centre and spread 6 ( 0.259058, 0.028926, 0.156703 ) 2.52411784
WF centre and spread 7 ( -0.044100, -0.055652, 0.000301 ) 1.50658546
WF centre and spread 8 ( -0.044349, -0.055693, 0.000129 ) 1.50618852
WF centre and spread 9 ( 0.014815, 0.054302, -0.047154 ) 1.48030911
WF centre and spread 10 ( 0.015031, 0.054244, -0.047078 ) 1.47951337
WF centre and spread 11 ( -0.026542, 0.111640, 0.075934 ) 2.03293955
WF centre and spread 12 ( -0.025998, 0.111198, 0.076343 ) 2.03306106
WF centre and spread 13 ( 0.853773, -0.827649, -0.750675 ) 15.19748736
WF centre and spread 14 ( 0.851696, -0.827375, -0.749919 ) 15.27472260
WF centre and spread 15 ( -0.090339, 0.017352, -0.695843 ) 5.23117916
WF centre and spread 16 ( -0.089758, 0.017028, -0.695633 ) 5.23255460
WF centre and spread 17 ( -0.725159, 0.010569, 0.007744 ) 5.53071908
WF centre and spread 18 ( -0.725202, 0.009626, 0.007897 ) 5.53242501
Sum of centres and spreads ( 0.800108, -1.086591, -2.012924 ) 79.66263371
0 0.797E+02 0.0000000000 79.6626339821 48.59 <-- CONV
O_D= 16.4277674 O_OD= 49.8633030 O_TOT= 79.6626340 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( -0.057587, 0.058139, 0.385190 ) 4.11869114
WF centre and spread 2 ( -0.056706, 0.057343, 0.383431 ) 4.09801488
WF centre and spread 3 ( 0.217858, 0.058320, -0.138724 ) 1.42354770
WF centre and spread 4 ( 0.213856, 0.053471, -0.134934 ) 2.20031160
WF centre and spread 5 ( 0.260653, 0.022906, 0.156259 ) 1.15673000
WF centre and spread 6 ( 0.259352, 0.029283, 0.157403 ) 2.51672985
WF centre and spread 7 ( -0.045146, -0.053953, 0.001810 ) 1.43923679
WF centre and spread 8 ( -0.044515, -0.054860, 0.000870 ) 1.35137710
WF centre and spread 9 ( 0.012419, 0.056643, -0.044436 ) 1.27467049
WF centre and spread 10 ( 0.016154, 0.055213, -0.047955 ) 1.46941453
WF centre and spread 11 ( -0.033930, 0.111578, 0.083887 ) -0.33652991
WF centre and spread 12 ( -0.025445, 0.111013, 0.075966 ) 2.04584537
WF centre and spread 13 ( 0.852819, -0.827200, -0.755148 ) 13.69791729
WF centre and spread 14 ( 0.859602, -0.826762, -0.750847 ) 12.43316294
WF centre and spread 15 ( -0.089947, 0.017492, -0.695064 ) 5.20116258
WF centre and spread 16 ( -0.091948, 0.014100, -0.691816 ) 5.11566819
WF centre and spread 17 ( -0.723592, 0.009716, 0.010358 ) 5.45194929
WF centre and spread 18 ( -0.723164, 0.009298, 0.009975 ) 5.46624684
Sum of centres and spreads ( 0.800731, -1.098263, -1.993774 ) 70.12414667
1 0.948E+03 5.0560942284 1027.5102498434 49.03 <-- CONV
O_D= 13.8716126 O_OD= 1000.2670737 O_TOT= 1027.5102498 <-- SPRD
Delta: O_D= -0.2556155E+01 O_OD= 0.9504038E+03 O_TOT= 0.9478476E+03 <-- DLTA
------------------------------------------------------------------------------
Cycle: 100
WF centre and spread 1 ( -0.108448, 0.020386, 0.159798 )***************
WF centre and spread 2 ( 0.091319, 0.035955, 0.486348 )***************
WF centre and spread 3 ( 0.326417, 0.000492, -0.028946 )***************
WF centre and spread 4 ( 0.091468, 0.122694, 0.076517 )***************
WF centre and spread 5 ( -0.086990, -0.166033, 0.281560 )***************
WF centre and spread 6 ( 0.129630, -0.050239, 0.131224 )***************
WF centre and spread 7 ( -0.102771, -0.071290, 0.128816 )***************
WF centre and spread 8 ( 0.049741, 0.012542, -0.002055 )***************
WF centre and spread 9 ( -0.022129, -0.087129, 0.007010 )***************
WF centre and spread 10 ( -0.017380, -0.005611, 0.032710 )***************
WF centre and spread 11 ( -0.021691, 0.232936, -0.160478 )***************
WF centre and spread 12 ( -0.074080, 0.022040, 0.013962 )***************
WF centre and spread 13 ( 0.568253, -0.650146, -0.473553 )***************
WF centre and spread 14 ( 0.530999, -0.589046, -0.526362 )***************
WF centre and spread 15 ( -0.059837, -0.189944, -0.409056 )***************
WF centre and spread 16 ( -0.090020, 0.027773, -0.303977 )***************
WF centre and spread 17 ( -0.319304, 0.254758, -0.067878 )***************
WF centre and spread 18 ( -0.529504, 0.060810, -0.080470 )***************
Sum of centres and spreads ( 0.355674, -1.019052, -0.734832 )***************
100 -0.958+130 *************** ****************** 75.43 <-- CONV
O_D= 348.9024480 O_OD=*************** O_TOT=*************** <-- SPRD
Delta: O_D= 0.5822680E+01 O_OD= -0.9577146+130 O_TOT= -0.9577146+130 <-- DLTA
------------------------------------------------------------------------------
done
wann_main: ZHEEV in internal_new_u_and_m failed, info= 17
trying Schur decomposition instead
Best regards,
============================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
============================================
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