[Wien] Min_lapw Errors

Thu Sep 3 16:30:52 CEST 2020

Thank you for your reply.
The output of the command "Check-mixing" is as the following:
[YG]$ Check-mixing
:DIS  :  CHARGE DISTANCE       0.0000093
       BROYD MIXING SCHEME WITH 0.308
:ENE  : ********** TOTAL ENERGY IN Ry =        -4018.057530
:DIS  :  CHARGE DISTANCE       0.0000041
       BROYD MIXING SCHEME WITH 0.308
:ENE  : ********** TOTAL ENERGY IN Ry =        -4018.057533
:DIS  :  CHARGE DISTANCE       0.0000005
       BROYD MIXING SCHEME WITH 0.308
:ENE  : ********** TOTAL ENERGY IN Ry =        -4018.057531
:DIS  :  CHARGE DISTANCE       ( 0.0000000 for atom    1 spin 1)      0.0000000
:PLANE:  PW TOTAL      6.5487 DISTAN   4.95E-10  7.56E-09 %
:CHARG:  CLM/ATOM    127.3485 DISTAN   1.75E-10  1.37E-10 %
:DIRM :  MEMORY  0/ 8 SCALE   1.000
:MIX  :   PRATT  REGULARIZATION:  1.00E-04 GREED: 0.15000
:ENE  : ********** TOTAL ENERGY IN Ry =        -4017.98785704
:DIS  :  CHARGE DISTANCE       ( 0.0000000 for atom    1 spin 1)      0.0000000
:PLANE:  PW TOTAL      6.5487 DISTAN   3.19E-10  4.87E-09 %
:CHARG:  CLM/ATOM    127.3485 DISTAN   1.55E-10  1.21E-10 %
:DIRM :  MEMORY  1/8  SCALE   1.000 RED  0.73 PRED  1.00 NEXT  0.98 BETA  0.80
:DIRP :  |MSR1|= 6.680E-11 |PRATT|= 3.188E-10 ANGLE=  58.6 DEGREES
:DIRQ :  |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE=   0.0 DEGREES
:DIRT :  |MSR1|= 7.274E-11 |PRATT|= 4.442E-10 ANGLE=  52.5 DEGREES
:MIX  :   MSR1   REGULARIZATION:  1.00E-04 GREED: 0.07125  Newton 1.00  0.1638           
:ENE  : ********** TOTAL ENERGY IN Ry =        -4017.98785704
:DIS  :  CHARGE DISTANCE       ( 0.0000000 for atom    1 spin 1)      0.0000000
:PLANE:  PW TOTAL      6.5487 DISTAN   2.90E-10  4.43E-09 %
:CHARG:  CLM/ATOM    127.3485 DISTAN   1.51E-10  1.19E-10 %
:RANK :  ACTIVE   2.00/2  = 100.00 % ; YY RANK   2.00/2  = 100.00 %
:DIRM :  MEMORY  2/8  SCALE   1.000 RED  0.94 PRED  0.98 NEXT  0.89 BETA  0.64
:DIRP :  |MSR1|= 1.133E-10 |PRATT|= 2.903E-10 ANGLE=  31.6 DEGREES
:DIRQ :  |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE=   0.0 DEGREES
:DIRT :  |MSR1|= 1.270E-10 |PRATT|= 4.194E-10 ANGLE=  46.4 DEGREES
:MIX  :   MSD1   REGULARIZATION:  1.90E-04 GREED: 0.05094  Newton 1.00  0.3028           
:ENE  : ********** TOTAL ENERGY IN Ry =        -4017.98785704
:DIS  :  CHARGE DISTANCE       ( 0.0000000 for atom    1 spin 1)      0.0000000
:PLANE:  PW TOTAL      6.5487 DISTAN   2.10E-10  3.21E-09 %
:CHARG:  CLM/ATOM    127.3485 DISTAN   1.42E-10  1.12E-10 %
:RANK :  ACTIVE   3.00/3  =  99.98 % ; YY RANK   3.00/3  =  99.98 %
:DIRM :  MEMORY  3/8  SCALE   1.000 RED  0.84 PRED  0.89 NEXT  0.88 BETA  0.51
:DIRP :  |MSR1|= 8.973E-11 |PRATT|= 2.104E-10 ANGLE=   9.9 DEGREES
:DIRQ :  |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE=   0.0 DEGREES
:DIRT :  |MSR1|= 1.012E-10 |PRATT|= 3.537E-10 ANGLE=  48.7 DEGREES
:MIX  :   MSD1   REGULARIZATION:  2.72E-04 GREED: 0.04120  Newton 1.00  0.2861           
:ENE  : ********** TOTAL ENERGY IN Ry =        -4017.98785704

Best regards.

------------------ 原始邮件 ------------------
发件人:                                                                                                                        "A Mailing list for WIEN2k users"                                                                                    <laurence.marks at gmail.com>;
发送时间: 2020年9月3日(星期四) 晚上7:16
收件人: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>;

主题: Re: [Wien] Min_lapw Errors

Without more information nobody can help. As a start, run the command "Check-mixing" and include the output in an email.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Sep 2, 2020, 23:30 晨晨 <chiniku at qq.com> wrote:

Dear W2k developers and users,

  The wien2k version is 19.2 on Linux with gfortran, OpenBlas and openmpi. Now executing min_lapw occurs errors as the following: 

[YG@]$ min_lapw -j 'run_lapw -I -fc 1.0 -i 60'

STOP DSTART ENDS

6.269u 0.719s 0:00.95 733.6%    0+0k 0+952io 0pf+0w

STOP  LAPW0 END

STOP  LAPW1 END

STOP  LAPW2 END

STOP  CORE  END

STOP  MIXER END

ec cc and fc_conv 1 1 0

in cycle 2    ETEST: 0   CTEST: 0

STOP  LAPW0 END

STOP  LAPW1 END

STOP  LAPW2 END

STOP  CORE  END

STOP  MIXER END

ec cc and fc_conv 1 1 0

in cycle 3    ETEST: 0   CTEST: 0

STOP  LAPW0 END

STOP  LAPW1 END

STOP  LAPW2 END

STOP  CORE  END

STOP  MIXER END

ec cc and fc_conv 1 1 0

in cycle 4    ETEST: 0   CTEST: 0

STOP  LAPW0 END

STOP  LAPW1 END

STOP  LAPW2 END

STOP  CORE  END

STOP  MIXER END

ec cc and fc_conv 1 1 1

>   stop

At line 23 of file wrtscf.f

Fortran runtime error: Bad value during floating point read

Error termination. Backtrace:

#0  0x2af8d1010480 in formatted_transfer_scalar_read

        at ../.././libgfortran/io/transfer.c:1594

#1  0x2af8d1011a1c in formatted_transfer

        at ../.././libgfortran/io/transfer.c:2270

#2  0x41310b in ???

#3  0x40974a in ???

#4  0x40ca09 in ???

#5  0x40cb0c in ???

#6  0x2af8d195cd5c in ???

#7  0x401458 in ???

 Best regards.
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