[Wien] Minor bug in mixer
Line 38 of ScaleDiag should be:
call dgemm('N', 'N', MAXMIX, MEMORY, MEMORY, 1.D0, Y, MAXMIX, W,
MEMORY, 0.0D0, W2, MAXMIX)
It was "0.0, W2" without the D0, which probably does not matter but is not
right.
Thanks to Pavel Ondračka for finding this one.
--
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] BerryPI
Dear Gavin, Yes, alias berrypi calls berrypi alias berrypi='/usr/bin/python2.7 /home/kcbhamu/Wien2k_18/SRC_BerryPI/BerryPI/berrypi' also, berrypi -h worked. thanks and regards Bhamu On Mon, Oct 1, 2018 at 5:42 PM Gavin Abo wrote: > "which berrypi" returning nothing I believe is fine since it uses an alias > instead. > > Maybe check if the berrypi alias is setup with the terminal command: > > alias berrypi > > Maybe check that you can call berrypi, for example its help with the > terminal command: > > berrypi -h > > In WIEN2k 18.2, I think it is userconfig that sets up BERRYPI_PATH and > BERRYPI_PYTHON for you instead .bashrc instead of DEFAULT_BIN_PATH and > DEFAULT_PYTHON_PATH, respectively. So edit those, if the berrypi paths > need adjusted. > On 10/1/2018 4:57 AM, Dr. K. C. Bhamu wrote: > > Dear Prof. Oleg, > > I just installed the Wien2k_18.2. > > I saw one of your reply [1] where you call BerriPI with "which": > > when I do the same, I am not getting anything. > > My python variables in 'usr/bin' are: python python2 > python2.7 python3python3.6 python3.6m python3m > > > and > config.py is: > > DEFAULT_BIN_PATH="/home/kcbhamu/Wien2k_18.2/SRC_BerryPI/BerryPI" > #Fix for python path to make sure it grabs the latest version > #DEFAULT_PYTHON_PATH = "/usr/bin/python2.7" > DEFAULT_PYTHON_PATH = "/usr/bin/python2.7" > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16327.html > > > regards > Bhamu > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] BerryPI
"which berrypi" returning nothing I believe is fine since it uses an alias instead. Maybe check if the berrypi alias is setup with the terminal command: alias berrypi Maybe check that you can call berrypi, for example its help with the terminal command: berrypi -h In WIEN2k 18.2, I think it is userconfig that sets up BERRYPI_PATH and BERRYPI_PYTHON for you instead .bashrc instead of DEFAULT_BIN_PATH and DEFAULT_PYTHON_PATH, respectively. So edit those, if the berrypi paths need adjusted. On 10/1/2018 4:57 AM, Dr. K. C. Bhamu wrote: Dear Prof. Oleg, I just installed the Wien2k_18.2. I saw one of your reply [1] where you call BerriPI with "which": when I do the same, I am not getting anything. My python variables in 'usr/bin' are: python python2 python2.7 python3 python3.6 python3.6m python3m and config.py is: DEFAULT_BIN_PATH="/home/kcbhamu/Wien2k_18.2/SRC_BerryPI/BerryPI" #Fix for python path to make sure it grabs the latest version #DEFAULT_PYTHON_PATH = "/usr/bin/python2.7" DEFAULT_PYTHON_PATH = "/usr/bin/python2.7" [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16327.html regards Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] updating Wien2k
The update option asks for one specific SRC_xx.tar file. This means a cumbersome update of all directories, one by one. I do not know from which version you want to upgrade, but I would highly recommend to make a full installation the new version. Regards On 10/1/18 1:18 PM, Luc Fruchter wrote: Hello, If I: - extract all modified SRC_XX.tar.gz files in WIENROOT directory, - run siteconfig_lapw (from any location) and select Update option, should this automatically update and compile all new SRC_XX folders, and nothing more is needed ? Thanks ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] updating Wien2k
Hello, If I: - extract all modified SRC_XX.tar.gz files in WIENROOT directory, - run siteconfig_lapw (from any location) and select Update option, should this automatically update and compile all new SRC_XX folders, and nothing more is needed ? Thanks ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] BerryPI
Dear Prof. Oleg, I just installed the Wien2k_18.2. I saw one of your reply [1] where you call BerriPI with "which": when I do the same, I am not getting anything. My python variables in 'usr/bin' are: python python2 python2.7 python3python3.6 python3.6m python3m and config.py is: DEFAULT_BIN_PATH="/home/kcbhamu/Wien2k_18.2/SRC_BerryPI/BerryPI" #Fix for python path to make sure it grabs the latest version #DEFAULT_PYTHON_PATH = "/usr/bin/python2.7" DEFAULT_PYTHON_PATH = "/usr/bin/python2.7" [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16327.html regards Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Regarding structure convergence
Dear Professor Peter Blaha, Thank you very much for suggestions! I will follow your suggestion and let you know. Regards Sandeep On Fri, Sep 28, 2018 at 10:40 PM sandeep Kumar wrote: > Dear Professor Peter Blaha and WIEN2k Users, > > I am working on the electronic structure of NaCaPO4 but I am confused > about RMT and RKMAX for this structure. Actually, the RMT value of P is > small (1.32 a.u.). When I take cut-off energy -6.0 to 9.0 Ry, I got these > warning: > > :WARNING: 0.051 PCORE electrons leak out of MT-sphere > :WARNING: touch .lcore and run scf-cycle with core density superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > :WARNING: ORBITAL: 2P*-9.194-9.194 > :WARNING: ORBITAL: 2P -9.126-9.126 > > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1314 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1288 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1252 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1235 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1221 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1026 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1028 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1055 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1084 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1151 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1202 mRy/bohr > :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: > 0.1068 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1159 mRy/bohr > :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: > 0.1026 mRy/bohr > :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: > 0.1099 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1171 mRy/bohr > :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: > 0.1009 mRy/bohr > :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: > 0.1079 mRy/bohr > :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: > 0.1191 mRy/bohr > :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: > 0.1051 mRy/bohr > > But when I took -9.5 Ry, I did not get these warning but this made > calculations more expensive. I have some questions below: > > Can I ignore 0.051 PCORE electrons leak out of MT-sphere? > Is this occurred because of small RMT of P? > Could you please suggest about RMT of P and cut-off energy for this > systems? > > For your convenience , below are the case.struct file (after > setrmt_lapwscript) > > blebleble > P LATTICE,NONEQUIV.ATOMS 21 33 Pn21a > MODE OF CALC=RELA unit=bohr > 38.544744 10.227198 17.311781 90.00 90.00 90.00 > ATOM -1: X=0.5011 Y=0.2600 Z=0.7989 > MULT= 4 ISPLIT= 8 > -1: X=0.4989 Y=0.7600 Z=0.2011 > -1: X=0.9989 Y=0.7600 Z=0.2989 > -1: X=0.0011 Y=0.2600 Z=0.7011 > Ca2+ NPT= 781 R0=.5 RMT= 2.14Z: 20.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.6674 Y=0.2278 Z=0.7057 > MULT= 4 ISPLIT= 8 > -2: X=0.3326 Y=0.7278 Z=0.2943 > -2: X=0.8326 Y=0.7278 Z=0.2057 > -2: X=0.1674 Y=0.2278 Z=0.7943 > Ca2+ NPT= 781 R0=.5 RMT= 2.14Z: 20.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0.8356 Y=0.2051 Z=0.7977 > MULT= 4 ISPLIT= 8 > -3: X=0.1644 Y=0.7051 Z=0.2023 > -3: X=0.6644 Y=0.7051 Z=0.2977 > -3: X=0.3356 Y=0.2051 Z=0.7023 > Ca2+ NPT= 781 R0=.5 RMT= 2.14Z: 20.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0.5559 Y=0.2624 Z=0.4281 > MULT= 4 ISPLIT= 8 > -4: X=0.4441 Y=0.7624 Z=0.5719 > -4: X=0.9441 Y=0.7624 Z=0.9281 > -4: X=0.0559 Y=0.2624 Z=0.0719 > Na1+ NPT= 781 R0=.00010 RMT= 2.12Z: 11.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 >
Re: [Wien] Regarding structure convergence
This core leakage is probably a bit large, even with core superposition (.lcore) a) Are you sure that the calculations with E-cut -10 are more expensive ??? The increase should be marginal. b) Try what happens when O and P spheres are of the same size (reduce O and increase P) or even swap the O and P radii. If you are using RKmax=7 and increase GMAX (case.in2) to 16, this should be fine. Make 2 or 3 different calculations and compare the results. On 9/28/18 9:40 PM, sandeep Kumar wrote: Dear Professor Peter Blaha and WIEN2k Users, I am working on the electronic structure of NaCaPO4 but I am confused about RMT and RKMAX for this structure. Actually, the RMT value of P is small (1.32 a.u.). When I take cut-off energy -6.0 to 9.0 Ry, I got these warning: :WARNING: 0.051 P CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 2P* -9.194 -9.194 :WARNING: ORBITAL: 2P -9.126 -9.126 :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1314 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1288 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1252 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1235 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1221 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1026 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1028 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1055 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1084 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1151 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1202 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1068 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1159 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1026 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1099 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1171 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1009 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1079 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1191 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1051 mRy/bohr But when I took -9.5 Ry, I did not get these warning but this made calculations more expensive. I have some questions below: Can I ignore 0.051 P CORE electrons leak out of MT-sphere? Is this occurred because of small RMT of P? Could you please suggest about RMT of P and cut-off energy for this systems? For your convenience , below are the case.struct file (after setrmt_lapwscript) blebleble P LATTICE,NONEQUIV.ATOMS 21 33 Pn21a MODE OF CALC=RELA unit=bohr 38.544744 10.227198 17.311781 90.00 90.00 90.00 ATOM -1: X=0.5011 Y=0.2600 Z=0.7989 MULT= 4 ISPLIT= 8 -1: X=0.4989 Y=0.7600 Z=0.2011 -1: X=0.9989 Y=0.7600 Z=0.2989 -1: X=0.0011 Y=0.2600 Z=0.7011 Ca2+ NPT= 781 R0=.5 RMT= 2.14 Z: 20.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.6674 Y=0.2278 Z=0.7057 MULT= 4 ISPLIT= 8 -2: X=0.3326 Y=0.7278 Z=0.2943 -2: X=0.8326 Y=0.7278 Z=0.2057 -2: X=0.1674 Y=0.2278 Z=0.7943 Ca2+ NPT= 781 R0=.5 RMT= 2.14 Z: 20.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8356 Y=0.2051 Z=0.7977 MULT= 4 ISPLIT= 8 -3: X=0.1644 Y=0.7051 Z=0.2023 -3: X=0.6644 Y=0.7051 Z=0.2977 -3: X=0.3356 Y=0.2051 Z=0.7023 Ca2+ NPT= 781 R0=.5 RMT= 2.14 Z: 20.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5559 Y=0.2624 Z=0.4281 MULT= 4 ISPLIT= 8 -4: X=0.4441 Y=0.7624 Z=0.5719 -4: X=0.9441 Y=0.7624 Z=0.9281 -4: X=0.0559 Y=0.2624 Z=0.0719
