[Wannier] ZHEEV in internal_new_u_and_m failed

박민규 minkyupark at ulsan.ac.kr
Fri Jan 22 13:22:52 CET 2021


Dear Giovanni,

Thank you for the reply.

I tried followings including what you suggested.
1. I did Wannierization with the same amn, mmn files in a different node on the same machine and it works fine.
2. I transfer amn, mmn files to a different machine and did a Wannierization. It works fine.
3. I also tried to recompile Wannier90 on the same machine and this recompiled version sometimes works fine and sometimes not.
(Every Wannier90 passes the tests.)

The problem seems very complicated and I asked it to our cluster manager.

============================================
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
============================================

On 22 Jan 2021, at 6:49 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch<mailto:giovanni.pizzi at epfl.ch>> wrote:

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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