[Wien] problem with joint program
The problem is in x_lapw
in the section joint:
the definition of unit 23 and 24 should have an UNKNOWN instead of OLD
23,'${scratch}$file.symmat1$updn' , 'UNKNOWN','FORMATTED', 0
24,'${scratch}$file.symmat2$updn' , 'UNKNOWN','FORMATTED', 0
The new version will have fixed this.
Am 02.07.2012 22:28, schrieb Gavin Abo:
I think there is possibly a bug in SRC_joint that tries to open
Fe.symmat1up, which seems to only be created by optic if xcmd = 1.
Probably, the code has to be modified to
create a blank file in SRC_optic or a condition to prevent the open may need
to be added for when xcmd = 0.
Developers, can you please look into it?
You could create a blank Fe.symmat1up and rerun x joint for the time being.
On 7/2/2012 12:31 PM, Gavin Abo wrote:
Try applying the fixed opticpara_lapw file at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html
On 7/2/2012 11:52 AM, soumyajyoti haldar wrote:
Dear wien2k Developers, users and Prof. Blaha,
I have one following questions / problems
I am trying to do a test calculation of magneto-optic kerr effect with Fe.
I am using latest wien2k version compiled with intel composer-2011.3.174
I am using following chain of commands witk k-point parallel option
1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI
2. save_lapw
3. initso_lapw
4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI
5. Edit case.in2c file to change TOT to FERMI
6. runsp_lapw -p -so -s lapw1 -e lcore
7. x opticc -p -so -up
8. x joint -p -up
Everything runs perfectly upto command 7. but when I run x joint -p -up
then I got the following error
'JOINT' - can't open unit: 23
'JOINT' - filename: Fe.symmat1up
'JOINT' - status: OLD form: FORMATTED
After successful completion of 7th command I have only following file with
symmat
shaldar at pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat*
Fe.symmat_11upFe.symmat_21upFe.symmat_31up Fe.symmat_41up
Fe.symmat_51upFe.symmat_61up Fe.symmatup
Fe.symmat_12upFe.symmat_22upFe.symmat_32up Fe.symmat_42up
Fe.symmat_52upFe.symmat_62up
I am using following .machine file
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1
I am attaching the struct file I used to start the calculation from step 1.
If anyone can help where I am doing wrong then it will be helpful.
thanks and regards
--
Soumyajyoti Haldar, PhD Student
Department of Physics and Astronomy, Materials Theory
?ngstr?m Laboratory, Office ?13235 | Uppsala University
Box 516, SE-75120, Uppsala, SWEDEN
Phone: (+46) 18 471 5860
Mobile: (+46) 070 0399 394
http://www.physics.uu.se/en/page/soumyajyoti-haldar
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--
[Wien] problem with joint program
Dear Prof. Blaha,
thanks for the reply. When can we expect to download the new version of the
code ?
regards
/Soumyajyoti
On Mon, Jul 16, 2012 at 12:33 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
The problem is in x_lapw
in the section joint:
the definition of unit 23 and 24 should have an UNKNOWN instead of OLD
23,'${scratch}$file.symmat1$**updn' , 'UNKNOWN','FORMATTED', 0
24,'${scratch}$file.symmat2$**updn' , 'UNKNOWN','FORMATTED', 0
The new version will have fixed this.
Am 02.07.2012 22:28, schrieb Gavin Abo:
I think there is possibly a bug in SRC_joint that tries to open
Fe.symmat1up, which seems to only be created by optic if xcmd = 1.
Probably, the code has to be modified to
create a blank file in SRC_optic or a condition to prevent the open may
need to be added for when xcmd = 0.
Developers, can you please look into it?
You could create a blank Fe.symmat1up and rerun x joint for the time
being.
On 7/2/2012 12:31 PM, Gavin Abo wrote:
Try applying the fixed opticpara_lapw file at:
http://zeus.theochem.tuwien.**ac.at/pipermail/wien/2012-**
June/017036.htmlhttp://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html
On 7/2/2012 11:52 AM, soumyajyoti haldar wrote:
Dear wien2k Developers, users and Prof. Blaha,
I have one following questions / problems
I am trying to do a test calculation of magneto-optic kerr effect with
Fe.
I am using latest wien2k version compiled with intel composer-2011.3.174
I am using following chain of commands witk k-point parallel option
1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI
2. save_lapw
3. initso_lapw
4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI
5. Edit case.in2c file to change TOT to FERMI
6. runsp_lapw -p -so -s lapw1 -e lcore
7. x opticc -p -so -up
8. x joint -p -up
Everything runs perfectly upto command 7. but when I run x joint -p -up
then I got the following error
'JOINT' - can't open unit: 23
'JOINT' - filename: Fe.symmat1up
'JOINT' - status: OLD form: FORMATTED
After successful completion of 7th command I have only following file
with symmat
shaldar at pc-194-149:~/WIEN2k/**Fe.error$ ls Fe.symmat*
Fe.symmat_11upFe.symmat_21upFe.symmat_31up Fe.symmat_41up
Fe.symmat_51upFe.symmat_61up Fe.symmatup
Fe.symmat_12upFe.symmat_22upFe.symmat_32up Fe.symmat_42up
Fe.symmat_52upFe.symmat_62up
I am using following .machine file
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1
I am attaching the struct file I used to start the calculation from
step 1.
If anyone can help where I am doing wrong then it will be helpful.
thanks and regards
--
Soumyajyoti Haldar, PhD Student
Department of Physics and Astronomy, Materials Theory
?ngstr?m Laboratory, Office ?13235 | Uppsala University
Box 516, SE-75120, Uppsala, SWEDEN
Phone: (+46) 18 471 5860
Mobile: (+46) 070 0399 394
http://www.physics.uu.se/en/**page/soumyajyoti-haldarhttp://www.physics.uu.se/en/page/soumyajyoti-haldar
__**_
Wien mailing list
Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
__**_
Wien mailing list
Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--**--**
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
theochem/ http://info.tuwien.ac.at/theochem/
--**--**
--
__**_
Wien mailing list
Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
Soumyajyoti Haldar, PhD Student
Department of Physics and Astronomy, Materials Theory
?ngstr?m Laboratory, Office ?13235 | Uppsala University
Box 516, SE-75120, Uppsala, SWEDEN
Phone: (+46) 18 471 5860
Mobile: (+46) 070 0399 394
http://www.physics.uu.se/en/page/soumyajyoti-haldar
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[Wien] problem with joint program
Dear Gavin, Thanks for your suggestion. I am already using the fixed opticpara_lapw. after creating blank Fe.symmat1.up and Fe.symmat2up x joint is running. On Mon, Jul 2, 2012 at 10:28 PM, Gavin Abo gsabo at crimson.ua.edu wrote: I think there is possibly a bug in SRC_joint that tries to open Fe.symmat1up, which seems to only be created by optic if xcmd = 1. Probably, the code has to be modified to create a blank file in SRC_optic or a condition to prevent the open may need to be added for when xcmd = 0. Developers, can you please look into it? You could create a blank Fe.symmat1up and rerun x joint for the time being. On 7/2/2012 12:31 PM, Gavin Abo wrote: Try applying the fixed opticpara_lapw file at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html On 7/2/2012 11:52 AM, soumyajyoti haldar wrote: Dear wien2k Developers, users and Prof. Blaha, I have one following questions / problems I am trying to do a test calculation of magneto-optic kerr effect with Fe. I am using latest wien2k version compiled with intel composer-2011.3.174 I am using following chain of commands witk k-point parallel option 1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI 2. save_lapw 3. initso_lapw 4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI 5. Edit case.in2c file to change TOT to FERMI 6. runsp_lapw -p -so -s lapw1 -e lcore 7. x opticc -p -so -up 8. x joint -p -up Everything runs perfectly upto command 7. but when I run x joint -p -up then I got the following error 'JOINT' - can't open unit: 23 'JOINT' - filename: Fe.symmat1up 'JOINT' - status: OLD form: FORMATTED After successful completion of 7th command I have only following file with symmat shaldar at pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat* Fe.symmat_11upFe.symmat_21upFe.symmat_31upFe.symmat_41up Fe.symmat_51upFe.symmat_61upFe.symmatup Fe.symmat_12upFe.symmat_22upFe.symmat_32upFe.symmat_42up Fe.symmat_52upFe.symmat_62up I am using following .machine file 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 I am attaching the struct file I used to start the calculation from step 1. If anyone can help where I am doing wrong then it will be helpful. thanks and regards -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120703/67037313/attachment.htm
[Wien] problem with joint program
Try applying the fixed opticpara_lapw file at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html On 7/2/2012 11:52 AM, soumyajyoti haldar wrote: Dear wien2k Developers, users and Prof. Blaha, I have one following questions / problems I am trying to do a test calculation of magneto-optic kerr effect with Fe. I am using latest wien2k version compiled with intel composer-2011.3.174 I am using following chain of commands witk k-point parallel option 1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI 2. save_lapw 3. initso_lapw 4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI 5. Edit case.in2c file to change TOT to FERMI 6. runsp_lapw -p -so -s lapw1 -e lcore 7. x opticc -p -so -up 8. x joint -p -up Everything runs perfectly upto command 7. but when I run x joint -p -up then I got the following error 'JOINT' - can't open unit: 23 'JOINT' - filename: Fe.symmat1up 'JOINT' - status: OLD form: FORMATTED After successful completion of 7th command I have only following file with symmat shaldar at pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat* Fe.symmat_11upFe.symmat_21upFe.symmat_31up Fe.symmat_41up Fe.symmat_51upFe.symmat_61up Fe.symmatup Fe.symmat_12upFe.symmat_22upFe.symmat_32up Fe.symmat_42up Fe.symmat_52upFe.symmat_62up I am using following .machine file 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 I am attaching the struct file I used to start the calculation from step 1. If anyone can help where I am doing wrong then it will be helpful. thanks and regards -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120702/95bc6032/attachment.htm
[Wien] problem with joint program
I think there is possibly a bug in SRC_joint that tries to open Fe.symmat1up, which seems to only be created by optic if xcmd = 1. Probably, the code has to be modified to create a blank file in SRC_optic or a condition to prevent the open may need to be added for when xcmd = 0. Developers, can you please look into it? You could create a blank Fe.symmat1up and rerun x joint for the time being. On 7/2/2012 12:31 PM, Gavin Abo wrote: Try applying the fixed opticpara_lapw file at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html On 7/2/2012 11:52 AM, soumyajyoti haldar wrote: Dear wien2k Developers, users and Prof. Blaha, I have one following questions / problems I am trying to do a test calculation of magneto-optic kerr effect with Fe. I am using latest wien2k version compiled with intel composer-2011.3.174 I am using following chain of commands witk k-point parallel option 1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI 2. save_lapw 3. initso_lapw 4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI 5. Edit case.in2c file to change TOT to FERMI 6. runsp_lapw -p -so -s lapw1 -e lcore 7. x opticc -p -so -up 8. x joint -p -up Everything runs perfectly upto command 7. but when I run x joint -p -up then I got the following error 'JOINT' - can't open unit: 23 'JOINT' - filename: Fe.symmat1up 'JOINT' - status: OLD form: FORMATTED After successful completion of 7th command I have only following file with symmat shaldar at pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat* Fe.symmat_11upFe.symmat_21upFe.symmat_31up Fe.symmat_41up Fe.symmat_51upFe.symmat_61up Fe.symmatup Fe.symmat_12upFe.symmat_22upFe.symmat_32up Fe.symmat_42up Fe.symmat_52upFe.symmat_62up I am using following .machine file 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 I am attaching the struct file I used to start the calculation from step 1. If anyone can help where I am doing wrong then it will be helpful. thanks and regards -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120702/226813f0/attachment.htm
