Re: [Wien] ERROR Iin using LDA

Yes, I can confirm this fix. (I could not reproduce the problem, because I already had applied this fix in my sources. This was done during the busy workshop,and I forgot to document it). Thanks for the solution. Peter Blaha Am 28.05.2024 um 07:27 schrieb Gavin Abo: I think I found the

Re: [Wien] ERROR Iin using LDA

I think I found the cause of the runtime gfortran compiled lapw0 error given in the previous post below. In SRC_lapw0/lapw0.F of WIEN2k 23.2 on line 2645, there is: IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) ) Also, on line 2651, there is: IF(GGA_SWITCH .eqv.

[Wien] ERROR Iin using LDA

Dear all, I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7c1f5223960 in

Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Dear Peter,Thank you very much for your guide and help.Sorry for my delay for replying.With best,Morteza  Sent from Yahoo Mail on Android___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Subject: Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments Never used IRelast myself. Anyway, the fix is simple: In set_elast_lapw change set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18` to set sym=`sgroup -wi $file.struct | grep "

Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Never used IRelast myself. Anyway, the fix is simple: In set_elast_lapw change set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18` to set sym=`sgroup -wi $file.struct | grep "Bravais lattice:"|cut -c18-18` Apparently it was not considered that sgroup might give also a message that

[Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Dear Developer and user, So far, I did not get any answer for error in initialization of IRelast using {set_elast_lapw} script. Structure is tetragonal {87_I4/m }. In my previous mail, I already sent structure file. error was {at the end of set_elast_lapw script}

[Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Dear user, I am facing following error during the initializaiton of IRelast for tetragonal structure: == >GMAX (default: automatically): For 2D-BZ meshes, better use TEMP and not TETRA in

Re: [Wien] error in x wplot -wf

Check your struct file if the local rotation matrices are properly defined (and orthogonal). It could also be, that the test in  SRC_wplot/modules_rc.F:  all(abs( matmul(A, transpose(A)) - Id(size(A,1)) )    < MAT_TOL is too fine and a larger value of MAT_TOL should be set in this file.

Re: [Wien] error in 2X2X2 supercel MgO following guide

Most likely, you distorted case.struct. This file is POSITION sensitive, i.e. when you change Mg to  Mg1, you MUST NOT use insertion mode, but replace. Am 02.05.2024 um 14:21 schrieb 夏宇阳: Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the

Re: [Wien] error in 2X2X2 supercel MgO following guide

02.05.2024 16:21, 夏宇阳 wrote: When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read ... How can i fix it? You do not give details: you pressed x nn

Re: [Wien] error in 2X2X2 supercel MgO following guide

The error looks similar to the error when i do LDA scf before. - 原始邮件 - 发件人: "夏宇阳" 收件人: "wien" 发送时间: 星期四, 2024年 5 月 02日 下午 8:21:35 主题: error in 2X2X2 supercel MgO following guide Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first

[Wien] error in 2X2X2 supercel MgO following guide

Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read Error termination. Backtrace: #0 0xb3c5d623960 in ??? #1 0xb3c5d6244d9 in ??? #2

Re: [Wien] error in x wplot -wf

No, i use the latest version,WIEN2k 23.2. - 原始邮件 - 发件人: "Gavin Abo" 收件人: "wien" 发送时间: 星期一, 2024年 4 月 29日 下午 2:23:25 主题: Re: [Wien] error in x wplot -wf What WIEN2k version?  If you're using a version older than WIEN2k 23.2, MAT_TOL could be set as 1e-10_DPk.  It ma

Re: [Wien] error in x wplot -wf

What WIEN2k version?  If you're using a version older than WIEN2k 23.2, MAT_TOL could be set as 1e-10_DPk.  It may need relaxed to 1e-8_DPk or 1e-6_DPk.  Refer to [1]. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html On 4/28/2024 9:14 PM, 夏宇阳 wrote: Dear all,

[Wien] error in x wplot -wf

Dear all, When i use 'x wplot -wf 1' in wien2wannier, an error came out: Local rotation matrix not orthogonal i use the template, case.inwplot. what should i edit it? Looking for your reply. With regards! ___ Wien mailing list

Re: [Wien] error in exercise 6(MgO surface slab)

chrieb 夏宇阳: It doesnt work with Si. Same error came out. 发件人: "Rubel, Oleg" 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test

Re: [Wien] error in exercise 6(MgO surface slab)

PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期二, 2024年 4 月 23日 下午 6:11:26 主题: Re: [Wien] error in exercise 6(MgO surface slab) Try PBE instead of LDA. Which version are you using ?

Re: [Wien] error in exercise 6(MgO surface slab)

: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with

Re: [Wien] error in exercise 6(MgO surface slab)

It doesnt work with Si. Same error came out. - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wann

Re: [Wien] error in exercise 6(MgO surface slab)

I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). Oleg > On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: > >

Re: [Wien] error in exercise 6(MgO surface slab)

At which step (command) does the segmentation fault occur? > On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote: > > Caution: External email. > > > Dear Oleg, > i just follow the guide step by step. > And the error is: > > Program received signal SIGSEGV: Segmentation fault - invalid memory >

Re: [Wien] error in exercise 6(MgO surface slab)

IEN2k users" 发送时间: 星期二, 2024年 4 月 09日 下午 3:21:30 主题: Re: [Wien] error in exercise 6(MgO surface slab) Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with

Re: [Wien] error in exercise 6(MgO surface slab)

gt; > > > > > 发自我的手机 > > > 原始邮件 ---- > 发件人： Peter Blaha > 日期： 2024年4月9日周二 凌晨4:07 > 收件人： wien@zeus.theochem.tuwien.ac.at > 主 题： Re: [Wien] error in exercise 6(MgO surface slab) > Hi, > > Where does this happen and with which version of

Re: [Wien] error in exercise 6(MgO surface slab)

Hi, Where does this happen and with which version of WIEN2k. It is on the workshop nodes or on your home computer with WIEN2k_23. I'm aware of this problem and I think I fixed in on the workshop nodes. Of course it will still happen when using  WIEN2k_23 and only the next release will have

[Wien] error in exercise 6(MgO surface slab)

Dear all, I am doing the latest exercise 6(MgO surface slab),and there is a error when do "init_lapw -prec 1n" STOP KGEN ENDS NUMK: 1000 basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K) At line 243 of

[Wien] Error in GGA + So noncollinear magnetic structure calculations in WIENncm

Dear Prof. Peter Blaha, Hope you are well. Sir, I am trying to do a GGA +so noncollinear magnetic structure calculations in WIENncm. For only GGA scf calculations, I have executed the commands xncm ncymmetry >initncm>generate the initncm non-collinear magnetic structure>runncm one after another.

Re: [Wien] error in lapw1

e anything wrong? With regards - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43 主题: Re: [Wien] error in lapw1 It is missing the spherical potential, case.vsp Why ?? We don't know what you have done before. Did you run the scf cycle before ?? Is

Re: [Wien] error in lapw1

uot;Peter Blaha" 收件人: "wien" 发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43 主题: Re: [Wien] error in lapw1 It is missing the spherical potential, case.vsp Why ?? We don't know what you have done before. Did you run the scf cycle before ?? Is this a spin-polarized calculation ? Then you n

Re: [Wien] error in lapw1

It is missing the spherical potential, case.vsp Why ?? We don't know what you have done before. Did you run the scf cycle before ?? Is this a spin-polarized calculation ? Then you need to add -up or -dn switches. PS: x lapw1 -hdoes not harm. All our scripts have a -h (help) switch

[Wien] error in lapw1

Dear all, there is a error when i do lapw1. it said: 'INILPW' - can't open unit: 18 'INILPW' -filename: 001relaxed.vsp

Re: [Wien] Error in optimization

The "NN-error" is pretty clear. You have overlapping spheres, either because you did not reduce the spheres at all, or not enough for the big 10% coa reduction. If you have use some RMT-reduction during setup, you may try to rerun   x optimized (or 2Doptimize ?) and use a smaller change, eg.

Re: [Wien] Error in optimization

It failed during the nn step from the error message.  Although, there is not enough information for specifically determining how to resolve it. You would need to check for example the data in case.outputnn and analyze it for what went wrong. In general, one potential cause of the error could

[Wien] Error in optimization

Dears, During volume optimization getting below error. Please help me to resolve this issue. ERROR status in Sr2CoWO6_coa__-10.00 > stop error grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep:

Re: [Wien] Error-Missing Header

In the past, we saw that error happen when the SRC_w2web directory got corrupted (or maybe it could be caused by a file permission issue).  Installing a fresh copy of fresh copy of SRC_w2web solved the issue for a user previously. [1] [1]

[Wien] Error-Missing Header

Dear Wien2k users, When I want to connect to localhost, I encounter the following problem. "*Error-Missing Header* Modification of a read-only value attempted at ../../libs/w2web.pl line 110." Is it possible to solve this problem without destroying my ongoing calculations? Thank you. Best

Re: [Wien] Error in HF calculation

OK, Dr. Tran, thank you On Thu, 8 Feb 2024, 15:27 , wrote: > The file vectorhfdn_old is probably corrupted. Delete it and restart the > calculation. > > On 08.02.2024 05:19, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > I have started to run -hf for a 16 atom cell.

Re: [Wien] Error in HF calculation

The file vectorhfdn_old is probably corrupted. Delete it and restart the calculation. On 08.02.2024 05:19, shamik chakrabarti wrote: Dear Wien2k users, I have started to run -hf for a 16 atom cell. The simulation was running smoothly while at some time, power failure occurred

[Wien] Error in HF calculation

Dear Wien2k users, I have started to run -hf for a 16 atom cell. The simulation was running smoothly while at some time, power failure occurred & the server got stopped. After the recovery, while I started to run -hf again, the following error occurs (as shown in STDOUT) STOP

Re: [Wien] Error in bandstructure using x spaghetti

It is obvious that the error occurs while reading the input file *.insp Most likely you did not put the correct Fermi energy into this file. By default there is a x. laceholder and this has to be replaced by your EF (which you can find in your scf file (grep :FER case.scf). Regards

[Wien] Error in bandstructure using x spaghetti

Hi, I am facing a error in the bandstructure with the commandline x spaghetti.My compiler is gfortran and openblas in Ubuntu.Program input is: "" At line 37 of file inview.f (unit = 5, file = 'TiC_2.insp') Fortran runtime error: Bad real number in item 2 of list input Error termination.

Re: [Wien] Error in parallel calculation

Hi Peter, thanks Do you mean: 1:localhost 1:localhost 1:localhost 1:localhost omp_global:4 omp_lapw1:2 granularity:1 extrafine:1 Victor ‫בתאריך יום ב׳, 23 באוק׳ 2023 ב-12:45 מאת ‪Peter Blaha‬‏ <‪ peter.bl...@tuwien.ac.at‬‏>:‬ > Most likely, you run out of memory. > > You have just 32

Re: [Wien] Error in parallel calculation

Most likely, you run out of memory. You have just 32 GM Ram. I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will anyway run as fast as 8*1 jobs. While  lapw1 is running, use "top"  to see its memory/cpu consumption. Am 23.10.2023 um 11:37 schrieb Victor Zenou: Dear Wien2k

[Wien] Error in parallel calculation

Dear Wien2k users! I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium atom (primitive cell) at different interstitial sites. I tried a parallel job with 8 cores, which worked for me in the past for another case in the same system. In *.machines file I used the following:

Re: [Wien] error in Fermi

The problem is resolved by increasing the number of k-points from 1 to 4 with regards, On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien < wien@zeus.theochem.tuwien.ac.at> wrote: > 02.10.2023 09:49, shamik chakrabarti wrote: > > at the 4th iteration it shows an > > error as below; > >

Re: [Wien] error in Fermi

02.10.2023 09:49, shamik chakrabarti wrote: at the   4th iteration it shows an error as below; "  'FERMI' -  INTEGRATION FAILED.STOP IN DOS  'FERMI' -  RESULT OF INTEGRATION:  447.0; SHOULD BE:  448.0 Program couldn't find one electron that maybe has too high energy. Maybe you

[Wien] error in Fermi

Dear Wien2k users, I am running SCF for a 64 atomic cell spinel with spin polarization and GGA. However at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0

Re: [Wien] [ERROR: NEC01 charge leakage too large]

At a minimum we need to know the RMTs, maybre more. I suspect that you input the unit cell in Bohr whereas you should have used Angstroms. I expect your RMTs are very small (<1 au) so everything will be wrong ___ Professor Laurence Marks (Laurie) Walter P Murphy Professor Emeritus Department of

[Wien] [ERROR: NEC01 charge leakage too large]

Hi, this is Changhoon Lee I am a beginner of Wien2K. I searched for this problem on the mailing list, but it did not help me. I made the TiC file like a tutorial. but 'run SCF' section shows an error. > stop error ERROR: NEC01 charge leakage too large CORE END LAPW2 END LAPW1 END LAPW0

Re: [Wien] Error while running SCF

Your installation is not ok. The message told you, that the program lapw0 was not found. It should be created during installation. During compilation with siteconfig, you should have gotten a list of errors. You cannot ignore them Most likely it has to do with the fftw library (lapw0,

[Wien] Error while running SCF

Dear WIEN2k experts, I am new to WIEN2k code, I am trying to run simple SCF of TiC from example from tutorials. I have installed WIEN2K and I was able to create and visualize the structure of TiC. However when I try to Do SCF Following error message shows up:

Re: [Wien] error in doing bandstructure cal

Ok Sir, thankyou. Will try doing again. On Tue, 8 Aug, 2023, 11:01 pm Peter Blaha, wrote: > Probably you only did: > > x lapw1 -up -band > > but not the -dn command. > > lapw2 needs both spins on the same k-mesh. > Am 08.08.2023 um 18:35 schrieb Neetu Malik: > > Hello everyone, trying to

Re: [Wien] error in doing bandstructure cal

Probably you only did: x lapw1 -up -band but not the  -dn command. lapw2 needs both spins on the same k-mesh. Am 08.08.2023 um 18:35 schrieb Neetu Malik: Hello everyone, trying to produce bandstructure but getting following error, please guide: Commandline: *x lapw2 -band -qtl -up * Program

[Wien] error in doing bandstructure cal

Hello everyone, trying to produce bandstructure but getting following error, please guide: Commandline: *x lapw2 -band -qtl -up * Program input is: *""* At line 72 of file fermi_tmp_.F (unit = 29, file = 'Sr2FeRuO6.energydn') Fortran runtime error: Sequential READ or WRITE not allowed after EOF

Re: [Wien] error in nlvdw

Dear Dr. Tran, The problem is solved. Its running fine now. withy regards, On Tue, 27 Jun 2023 at 13:45, wrote: > You have to delete case.inm_vresp and case.vresp*. These files are not > used for the functional that you have chosen and may perturb lapw0. > > On 27.06.2023

Re: [Wien] error in nlvdw

You have to delete case.inm_vresp and case.vresp*. These files are not used for the functional that you have chosen and may perturb lapw0. On 27.06.2023 07:08, shamik chakrabarti wrote: Dear Prof. Blaha, I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am running from w2web

Re: [Wien] error in nlvdw

When clicking in w2web it tells you the command it actually executes at the top of the screen. Is it the same as what you type ?  So this can't make the difference. You only answered the last sentence of my previous emai (but this twice ??)l. Please read the complete email. Am 27.06.2023

Re: [Wien] error in nlvdw

Dear Prof. Blaha, I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am running from w2web by keeping the switch nlvdw on, its running while when I tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above

Re: [Wien] error in nlvdw

XC = XC_GGA_X_B86_R EC_LDA VC_LDA On Mon, 26 Jun 2023 at 22:00, Peter Blaha wrote: > Why do you have case.vrespup/dn/sum ?? > > Do you have a case.inm_vresp file ? This is not recommended anymore. > > What is your XC in case.in0 ? > > > Am 26.06.2023 um 18:04 schrieb shamik chakrabarti: > >

Re: [Wien] error in nlvdw

Why do you have case.vrespup/dn/sum  ?? Do you have a case.inm_vresp file ? This is not recommended anymore. What is your XC in case.in0 ? Am 26.06.2023 um 18:04 schrieb shamik chakrabarti: Dear Wien2k users,    I have tried to optimize structural coordinates of a

[Wien] error in nlvdw

Dear Wien2k users, I have tried to optimize structural coordinates of a layered structure by using the command in the terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first cycle; changing nlvdw.in2 changing nlvdw.in2_ls

Re: [Wien] Error while performing elastic constant calcution

Hi, This is not a valid struct file for graphene. Lattice type should beH atomic positions must be "exact", i.e. 0.3000 should be 0. After that, change the number of symmetry ops. to 0, so that init_lapw will recalculate them. Furthermore: This is a 2D structure. A 3D

Re: [Wien] Error while performing elastic constant calcution

Quoting Morteza Jamal via Wien : Are you sure your original struct file ( C2.struct) is correct?? This error (ERROR status in Styp4__0.0 )is related to your original struct file. What happend if you use C2.struct_sgroup file otherwise C2.struct file?? Please send your original struct

Re: [Wien] Error while performing elastic constant calcution

kindly find the C2.struct file in the attachment with regards Narayanan Quoting Morteza Jamal via Wien : Are you sure your original struct file ( C2.struct) is correct?? This error (ERROR status in Styp4__0.0 )is related to your original struct file. What happend if you use

Re: [Wien] Error while performing elastic constant calcution

Are you sure your original struct file ( C2.struct) is correct?? This error (ERROR status in Styp4__0.0 )is related to your original struct file. What happend if you use C2.struct_sgroup file otherwise C2.struct file?? Please send your original struct file for me. With best, Morteza

[Wien] Error while performing elastic constant calcution

Dear all, I was trying to perform elastic constant study using IR_elast package in WIEN2k and got this error. Kindly help me with this. next is symmery symmetry (09:55:53) SPACE GROUP DOES NOT CONTAIN INVERSION 0.002u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w -- ERROR

Re: [Wien] Error during compilation

That's not enough information. You would need to look for additional information inside the SRC_hf/compile.msg file for troubleshooting the error. It might also help to upgrade to WIEN2k 21.1. On the updates page [1], it has written the following were it looks like WIEN2k 21.1 fixed

[Wien] Error during compilation

Dear Wien2k users, I have tried to install wien2k 19.1 in a workstation in which Ubantu is installed. Compilation progresses with an error at SRC_hf as follows; make[1]: *** [Makefile:273: read_uc.o] Error 1 make[1]: Leaving directory '/usr/local/Wien2k/SRC_hf' make: ***

Re: [Wien] Error while running elastic calculations

Send your compound along with data ( value of pressure, case.outputeos if there is) for me. m_jama...@yahoo.com ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Error while running elastic calculations

Yes sir. I am able to do calculation for 0 pressure and also for other compounds with different pressure values using the command set_elast_pressure.But for a compound when im run the command i am getting the error Quoting Morteza Jamal via Wien : Are files in the

Re: [Wien] Error while running elastic calculations

Are files in the \SRC_IRelast\script-elastic subdirectory as Executable files?? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Error while running elastic calculations

Respected sir, I was running elastic constant calculations in Wien2k 21.1 using IRelast package. When i run set_elast_pressure, i am getting the following error.I am not getting this error for zero pressure. As i include pressure gives the following error.Kindly help me to

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

The files you send are much too large. Anyway, case.ene and case.latparam must look like: -12035.77743100 -12035.75697968 -12035.79115863 and 12.44102 9.30176 15.97764 1.277 12.44102 9.30176 15.81786 1.277 12.56668 9.30176 15.97764 1.277 12.69235

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

From the error message, it looks like the program (eosfit6) encounters an issue reading in the energy values in your opt_bZn2V2O7_0.7GPa.ene file. As Lyudmila has already mentioned [1], if you need additional help with that, you would need to provide the opt_bZn2V2O7_0.7GPa.ene file. [1]

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

22.11.2022 11:35, ma.azadparvar wrote: The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene  and case.latparam. Unfortunately, I have faced another error: opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated   Enter dimension of fit (number of

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

w how to fix it. Best regards. Maliheh Azadparvar From: Wien on behalf of Gavin Abo Sent: Tuesday, November 22, 2022 6:32:08 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

*Maliheh Azadparvar* *From:* Wien on behalf of Peter Blaha *Sent:* Sunday, November 20, 2022 6:32:35 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclini

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

com> From: Wien on behalf of Peter Blaha Sent: Sunday, November 20, 2022 6:32:35 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organi

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with

[Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

Dear Wien2k users, I have optimized a monoclinic structure with option 7 "vary A, B, C , and gamma (4D-case) monoclinic lattice". After optimization without any error (using 7 81 1%), I want to obtain lattice parameters. So by running the “parabolfit_lapw”: parabolfit_lapw -t 2/3/4 -f

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

, भारत | मो. न. +91-8003180325 From: Wien on behalf of Laurence Marks Sent: Friday, November 4, 2022 5:10 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable. Please note: a magnetic moment of 50.4 may

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

tment of Physics/भौतिक विज्ञान विभाग > Mohanlal Sukhadia University, Udaipur 313001 > मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001 > Rajasthan, India | Mob. No. +91-8003180325 > राजस्थान, भारत | मो. न. +91-8003180325 > -- > *From:* Wien on behalf of Pe

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

: Thursday, November 3, 2022 4:47 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable. Thanks for the report. This is a bug in runfsm_lapw for complex calculations (no inversion). The setting of tau and vresp is done only in case of inversion symmetry

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Thanks for the report. This is a bug in runfsm_lapw for complex calculations (no inversion). The setting of tau and vresp is done only in case of inversion symmetry. The attached file should fix it. Copy it into $WIENROOT. Regards Peter Blaha Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Hello, Without knowing more about your system, it is difficult to help you. At first sight, it seems you have set a very (very!) high magnetic moment (50.4). Is it correct? What is the ‘vresp’ variable? Should not it be the case.vresp file? Best, Pascal > Le 3 nov. 2022 à 08:12, Dr. KISHOR

[Wien] error in runfsm_lapw: vresp: Undefined variable.

Dear Wien2k developers, I have encountered an error during fixed spin moment calculation in WIEN2k (version 21) as mentioned below: [2]Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop LAPW0 END LAPW0 END LAPW1 END [2]Done

Re: [Wien] Error while running IRelast - calljob_lapw

Thanks, I created a command_init_lapw.patch for this, which is available at [1]. However, to more easily apply it, I used the following three terminal commands: username@computername:~$ cd $WIENROOT/SRC_IRelast/script-elastic username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ wget

Re: [Wien] Error while running IRelast - calljob_lapw

There are two ways: 1-Repeat your example again and in section Enter Data for auto initialization give L-max 8 otherwise 8.0 2- edit file "auto_init_lapw" and correct L-max as: initIR_lapw -lmax 8 Otherwise initIR_lapw .-lmax 8.0 With best, Morteza

Re: [Wien] Error while running IRelast - calljob_lapw

Your TiC.in1 file has the line:  7.0 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) However, it has to be:  7.0 8     4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) The problem is you have a float (8.0) but it must be an integer (8). On 9/7/2022 7:40 AM, AJAY SINGH

Re: [Wien] Error while running IRelast - calljob_lapw

sir, What is to be done to rectify this and where I have done wong From: AJAY SINGH VERMA Sent: Wednesday, September 7, 2022 6:35 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear Sir,

Re: [Wien] Error while running IRelast - calljob_lapw

On page 138 of the WIEN2k 21.1 usersguide [1], you should see in the case.in1 format that MAX L IN WF is an integer (10).  However, the TiC.in1 you sent incorrectly has a float for that value (8.0) when it needs to be an integer (8). [1]

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir, TiC.in1 is attached... From: AJAY SINGH VERMA Sent: Wednesday, September 7, 2022 6:20 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear All, After applying patch as suggested by

Re: [Wien] Error while running IRelast - calljob_lapw

The "Fortran runtime error: Bad integer for item 2 in list input" is likely because in TiC.in1 file the program cannot find a integer that it is looking for.  For example, it might be needing to read an integer (8), but maybe a float value (8.0) got accidentally put there instead.  If you need

Re: [Wien] Error while running IRelast - calljob_lapw

Dear All, After applying patch as suggested by Sir Gavin Abo, now I am getting this underlined error ## Start for AUTO intialization Styp3_-2.0 ## 2 Atoms found: with labels Ti1 C 1 generate atomic configuration

Re: [Wien] Error while running IRelast - calljob_lapw

Your problem means in the IRelast package initIR_lapw is not run correctly. Please ckeck: 1-Is it initIR_lapw as a executable program? 2- can you run initIR_lapw in the batch mode. initIR_lapw - b Creat a struct file and run initIR_lapw -b 3- Which dir/subdir have you got initIR_lapw

Re: [Wien] Error while running IRelast - calljob_lapw

See previous post at the following link with additional details on applying calLa_Pre_elast.patch: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21884.html On 9/6/2022 7:44 AM, AJAY SINGH VERMA wrote: Dear Sir, I am using WIEN2k 21.1 with the gfortran compiler. For the

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir, I am using WIEN2k 21.1 with the gfortran compiler. For the patch work, do I need to add following calLa_Pre_elast.patch in calLa_Pre_elast.f file of SRC_IRelast folder ? Patch is : 310c310 < 101 format('

Re: [Wien] Error while running IRelast - calljob_lapw

Maybe you are using an old WIEN2k version, the "x: Command not found" happened a lot in an older WIEN2k version. To have the least problems with IRelast, you may want to consider upgrading to latest WIEN2k (currently, 21.1) using Intel oneAPI for the compiler.  If you use WIEN2k 21.1 with

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir/Mam As per your suggestion, the result of following commands show that initIR_lapw is executable ls -all initIR_lapw -rwxr-xr-x 1 rashmi rashmi 20670 Sep 5 23:06 initIR_lapw if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not executable"; fi rely comes file

Re: [Wien] Error while running IRelast - calljob_lapw

N.B., the link I sent assumes that you are using the "bash" shell. With another shell the output of the command "ls" will be the same, but the scripts to give a nice printout would be different. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University

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