Re: [Wien] Min_lapw Errors

???? Thu, 03 Sep 2020 07:31:58 -0700

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




Best regards.


------------------&nbsp;????????&nbsp;------------------
??????:                                                                         
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????????:&nbsp;2020??9??3??(??????) ????7:16
??????:&nbsp;"A Mailing list for WIEN2k 
users"<wien@zeus.theochem.tuwien.ac.at&gt;;

????:&nbsp;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",&nbsp;Albert Szent-Gyorgi
www.numis.northwestern.edu



On Wed, Sep 2, 2020, 23:30 ???? <chin...@qq.com&gt; wrote:


Dear W2k developers and users,
 
&nbsp; 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%&nbsp;&nbsp;&nbsp; 0+0k 0+952io 0pf+0w
 
STOP&nbsp; LAPW0 END
 
STOP&nbsp; LAPW1 END
 
STOP&nbsp; LAPW2 END
 
STOP&nbsp; CORE&nbsp; END
 
STOP&nbsp; MIXER END
 
ec cc and fc_conv 1 1 0
 
in cycle 2&nbsp;&nbsp;&nbsp; ETEST: 0&nbsp;&nbsp; CTEST: 0
 
STOP&nbsp; LAPW0 END
 
STOP&nbsp; LAPW1 END
 
STOP&nbsp; LAPW2 END
 
STOP&nbsp; CORE&nbsp; END
 
STOP&nbsp; MIXER END
 
ec cc and fc_conv 1 1 0
 
in cycle 3&nbsp;&nbsp;&nbsp; ETEST: 0&nbsp;&nbsp; CTEST: 0
 
STOP&nbsp; LAPW0 END
 
STOP&nbsp; LAPW1 END
 
STOP&nbsp; LAPW2 END
 
STOP&nbsp; CORE&nbsp; END
 
STOP&nbsp; MIXER END
 
ec cc and fc_conv 1 1 0
 
in cycle 4&nbsp;&nbsp;&nbsp; ETEST: 0&nbsp;&nbsp; CTEST: 0
 
STOP&nbsp; LAPW0 END
 
STOP&nbsp; LAPW1 END
 
STOP&nbsp; LAPW2 END
 
STOP&nbsp; CORE&nbsp; END
 
STOP&nbsp; MIXER END
 
ec cc and fc_conv 1 1 1
 
&gt;&nbsp;&nbsp; stop
 
At line 23 of file wrtscf.f
 
Fortran runtime error: Bad value during floating point read
 
&nbsp;
 
Error termination. Backtrace:
 
#0&nbsp; 0x2af8d1010480 in formatted_transfer_scalar_read
 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; at 
../.././libgfortran/io/transfer.c:1594
 
#1&nbsp; 0x2af8d1011a1c in formatted_transfer
 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; at 
../.././libgfortran/io/transfer.c:2270
 
#2&nbsp; 0x41310b in ???
 
#3&nbsp; 0x40974a in ???
 
#4&nbsp; 0x40ca09 in ???
 
#5&nbsp; 0x40cb0c in ???
 
#6&nbsp; 0x2af8d195cd5c in ???
 
#7&nbsp; 0x401458 in ???
 
&nbsp;
 Best regards.
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Re: [Wien] Min_lapw Errors

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