From 338715e53c2a7cda2e9cfea942d49b143915b1b3 Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Fri, 8 Nov 2024 14:33:07 +0100 Subject: [PATCH] running tests and experimenting --- Fe3GeTe2_notebook.pickle | Bin 7979 -> 7821 bytes test.ipynb | 136 ++++++++++++++++++++++++++++++++++----- 2 files changed, 120 insertions(+), 16 deletions(-) diff --git a/Fe3GeTe2_notebook.pickle b/Fe3GeTe2_notebook.pickle index 2cbfd510958746688fe02d6f5e01aab15973efc3..6fe024042121840754dc59adca6a7f0899e34dc3 100644 GIT binary patch literal 7821 zcmcgx30M=?+77D-DwIVi6`|r4Z~+t-w8%t>phOl0lqwL0WFUc%ge(e(3MvA11cXtv z;)aHT;B_q*6*<8TcZ8}{Y+XUEdR5T2Zoq$%%%BD;>3{$K&hvbE=giDG-<$Kj=R0TS zr0cI=F_fk{mJ-gmu?Q8TiI@}_h{e&{9 zx^Y|A?prK@P>RI}g$b@A9y>wl*+RmOWhFxsig}noib{Dx0fAcyWQn2_SGG`$xhBf^ zQXVQ6qbUSFfF;J*LV-joma(NoA%PpH9)#Wm9Q7lG1e2CY_~^tCS;SnznW@9n%Otoa zxB*9+BEpnaba|dcPPY2491O^8BcfmvT!=y=xm>eG)b*Fv!)gey_cpJAAV?9Vq zh)BX&*{M20f@{njsHDL){g{L`Y?f-~L&NGbRkON_7AqV1>)KQ;%~q7P`>v%~TUiT} zLCReFzAN|Ya>QrZYF45A{}CvReu4y(5==|nAc4b!qYl?i zhBDTNV?au9jc`K=8|9;7C`+y-t{eN2Fu688W$9zoFdY-kz3ieORzq>)gHV}Nmj9mJ~Oih z-?;Q=$RIk^GZd~;UGD^G*BHak`xtlMcZzqPA>Vh+YaqyD2utsK&8;4q`DERAy0S-Q z_!o(2oB&h(V}X<>XOkNMw`9ArT`{^@sGO zXq-wYMhiV6eKF^8E(D6}C8wl9@$~FfWx9oNx6%1`RZ+y5TeVZU#+~%IMsH5yOzXYD zPO3PfxDh76#Bs{-_0j@USFIiQLW{QJPJ7#t&HGZZU6FC?pY4b^Hp%{{%68kW%sQ*I)({vqR@*Zla27P#eP^zZ1PF-Jd*zCmBn_k+DN6WT0j{?M4v zWf}S}?S}qMr+&Q670}pyiXej>G~I3rQqMTulrEcP>Kf%8H-7 zVsr1&PakG{=_dnn>|?lr2vttvaMc4>O}H+~gNscF@dQ%`*PAP2|3%_aF8s(Y>j6rd zxIPEw95UZrZ*(4G^M?Ulm2bFkY&pZhMdjU(#u?W8V9{5n&S=jXNiuhP6|l_88+7lu z8B!enD$DM;87K;lNO3Q(0uJw+PA#ad0zp@1md_R(^4>XTps1l_e=Yyb!}1XgRiK%* zyy~p)LD1D+-`0|pU3*|&sKuk%*|kx>VO|&Ebro*|e-=*ym%FM&xucDn#WoEi*Cu-Y ztdL&1!$3XuoWJ+l(wP`Wqlf2()txWZrN3)f_SMLXPRO074nfDSS^?S!ev+W$=USB; z9Y!xLQS;1X&aw+HBKIL#W~}N38|H#db0k}nO-sm{{=L=gUYi{2C$+A|Llv6dsj}0I zD3>v*p$dwPCOf@sZrBW`c?u;<)zt8oN#nkQQ^Wh-vrb<^h}YAh(bT<}_HciLUWNW& z%77YheaIl9@RECxtsEGbS)xzYh9WvemxzufA%Hu0)~%J};Nx(#py;UmA0H&;0V@xv`e#m;h-4C2kY zS?>+s6*{(rq1HgWrSf`@S0PFQ;SXHbL|m>w2I=`_L^7covC%^jB2)`ok) ztrf?L9ILmhU3}GRQXH@cc4pe9GMY@fhapS{_`Su=3Z%^{KHFNnYJ>} zm#ITP6F+ml+ar7JL~z~hZ2PlfhC#%AzgBWp`iF^^4otW?-w276A|>836$R) zK0c_qLG@ohWP%rxZM$fiBKT-R&{717;ppX29lOAhMBnSh9&B(xG7@jHib0+@@ynqT_qlfL~pygZBD{JfXYEAK1Wr1r`YcHNj-BUAN4*bv|b>FOQ7?P2H#bQ*_e)Vwvd?xU>_v6zh=+ezZ`^U37{sCU? zh&@z1O-m7!EYdkscZQ+R^iP#b9eCcupa>{Fn*5H~G^Fk;_(TL+X96nt6l!Dw=Mycb zt^e~(aJa}VK=7p;*gB?V@x-CXtfrV(Z_kGS13{Q;3S1LxsVSIatS<*X2TX!8a!_z~ zX{)ZdI2yTLdm>{UoF;~5yu+SNm4mdvEu9w*I3jOmnN8Vo$PwA)mPm|o>LG%Qf}$eB z9okI?k9aPIPOX(l?w?jy-rcMRNhc~B)2E&QEf330hQ6poR@(h6?FuHe5kb?hOUxFR zzC;$C)NRPBq|qHRHnlhq?^Wx<_`WiMq~&VB#Z3%_rhlq@YE?qvy=piekbE@xx!zyZ z%Kl$w0xI|vYKTDh>FAe(HAV3EGeK~>;K#901j+RlIbW^~1x^Q&BT*4^Y%R z=(MiduFZ7NYWu*=7Jmu;nG`>9y}ynkI%0iShxn~_BAD`Lwe3>4Fx2!K4vzu{%!l0Nx_JV_TtBO%HRF*1yBK?|H%5Zf zUe@8?wnqcm*(cX3?o0ynJN-U@KL=AG2GCktIT5V@0fcSOM?LvU_S(Sh=f{Sexm z{Qaqm-gwuZb`L6hY=q?JZ$4L2rUyK8Pd%P={C;i0`~?}dp@vB1Jx6PsA54G^!*<_} z8IFiz`h@VO6ZH|5bU%pTHS1`g!Rw9cZz_F=K+nA~@O#@;fbpi2Iqq&DGN-=Oi04=a zcHMliwlzlz=KV0#{NDW~+KAv+Bd_-g*K%aX>5UanPRPN$-?sTN3l3{1f@gX1K+)B; zJ^WLAwvLXxxS3yyP<%A`@j7OO(r4zXx199FoGFLmdg?vTh*+bg)ega@~GlsA>1s912z zL%ETP!aY?9_2~P=;3vCpVYqPu3pP$&?J#b9-}uc0+y-uGVq*B+8)J!u>TOu6CY@Fj zP_SVXirdABF-*XUl?ha>!~G4oTO@&g$j0ay9yKmt@F?ZieNOi^&ldXDusWH{^?v|N CbuW?*EwpL|1py5p1yd*rF(e}iOOj>*!5zV+jvEY6 z7YZWy6r$x(+lTElH@IPGv0A7F5ph8QQOlxLp~ZJ6nTrTm;@9_HzVGnQnKSp^f9C%8 z%stF{X8QPX4Bc-H=|He#d^tZBSK@L7N%=#>k`>|@oFoFAxe9pFS;&`&@fevjQNfox zdrIRaF;c!z;Vh9xiKCpo@b|p&CHM^ISgAxB!%x8F&I+l(Ifk!%kLUVVH) zm`PPiedljF^@Mm5sS=NnN~4`*VnH-DvZX?>g0~WyR4&FPO1@Gom5_wBL=`Jba1u!6 zxKpeuMk(gY<@^Ma7{-(10;xoyl&b_vGL0lmbr-_XBtrcqX(We{LV6fQkekUs(t%^d zF-ajsLkUx%GC_t@O^n5E-hxGUNU-S(AbbmMuB^j~R!&d*$p8qwX4@np% ztmJq<(h4$+bf6xpk(3m%L>3ec(TLt8Y+$#jo97+tk96G{$Hh~fyu3AP)wdU__28}g zwx(L)Do9y0Zt%tf4r%|FZ2LArRTN1T$KJD@l$CVHzzI z!&OHZuY@vY!Zn~I7j;0Xp#NaVJg*Xu>IYtCifXBoP zBrJ}}CQ@WY7_aE1YLV?gn)cZ|y5_>;pyBR_B*J9f`EIcKvgf29JXk&PccP{*$S=A) z#{%s1lpeY@C$Qx0l$PBy-Km>X5hG*ykrG@f7VzM@6)VMf&kA7jmC{)1rj24qjxjMp zDvuB=`7u1PM2HLEW&PF0f@=ldgLvlil{xS|I81@0r$T!d+B9g6(43$-Lz@oG1=MQ#QE?W_eu> z`;@~J$vMU%MgO~?)Rnl^!@&&>@d30Cq0NRi2ija{Y-rT*?$G8zqqvLK_U{KtMFy{- zexK@rA*WG6qmo7yjd3)_)3}nx1R4`*Tt(w*8rRUcmd157uBUMWjY%|aq*2E|MW>RP zNF|~zf2EM}`9gEfch@vujkW)=S$2v2z^!}eluA3jLPWdzKMIo`Vf>MH`21T?0J$bJ z%IzWEs<1m4N%>2W-Fv@k@O1N2DCVtx3VQ-ZAj2^em#OBm}? zUXX?83sH`4_T4Xi>>g%?^`3px!DinZJ{=!u3!yE7#)0Mw%@3MCw8hW@pba+rJK#0c zZ>Js@yJ*}^V=9elG?Fx?)0jbHCXJudxQE8QH14BuKaE*5enDe4jX5+Ppt0BN&oXTG zy(|LmR0VZoj?Om|a+2Dxl#@s5TXs(}WcIx#Z&)=iuLTR5*Wff7V)F9GEH=cf&U|lc zh;u&UmuKX(U=AN={z##Y++WN-<9O z@_`w6H!B&&@4N0aTc53F7ml-%RP0r2s`mLk$b)hBRVMpSm*#>!mIp)Y8@cTEZ+A4P zV!7;D={_RrypFf&BA!?QH=(+vA}X;IUGDPG>WC92i+Di;JdW4&YtQFqmaSs!_-5?N zN441n4v#b!OD}Kv$0w;8s#!B|32i=V=>WL%&v;3i5PwbxRX&8A9FcNwt zwa<`*XDplz&X&r4j&I|Db9s-0z|HM!-3=Hm8mOgiqXS<>K5bm@c5bGJ7P0Ef^6Qgk zqrG7qu|jd=r(551zH`P?OO2&_b+mC9qIUS|=omOF4JH&(r~Xl|Zv5v@CWXwGY6Pvu zK{VnfzAmhutOmwoU283qd@)w5=l1oPKA`JDxW9v^8rV*)JGbUxA$a2ynZHUIjFnB^ z(Qdw&3(hUcVB88H}o z*5_EPw``;wy+ERdQs?_sFGwHfWwq~yC2O&Dfg+M|$LD0RRrVxU4s?R9*bF-Z+}P6>52vGWBb%WJ*|wLaMR*2i;h&sT$yNghsa9fhFu zEA@{jy@Ekh*|)9BqPW;cww|WuP$BFY^@mL+s6qQ5X}(`Wg}gU)$&HIpA$u!!<-Xfr zA-{FG3RxPJ><<<4)3Cf4vE|VoKcprXm{yj9*X`Dpy}kWNPaOFV z`O9Rs`Cl8Nkd&zzuF>_)VAAGQ!xMjggk9XmADbA@Fiaty58K`3ltNy@^Zd{cOBO(d zAYSM`kgxf0zI~411%(WnL#Y2T^!}lj4y7`bLs}Ktd5pdaL0f&p6(ZzXh_=-h0)gk# z#x(y>V8i?6vDMKKEPThZyF+dig5ulRVcNNB&~UwEY}(h}?5Zcb+k~|^yS*}Vo>r&^ z*Yex9`$MIy&gzn#pUTw`=RzmS-chhs^;HpF)B5F*Lt~uZHa0MafP^l>-Le`qNN-M_ zXxXJ{bS~(&n$V>|{<=|aZZ6Xm`c8^8S+yH|VQhD23b)(@4aIW$T ztRC|l`&Y{`a#g(pQ3LOhVaL9O|2<3f%W@j`LrUrA4S_Q@;e zklyN`jt5dm&5=2mo)z?Y%e;CH5&p7x#v!N>c}eN^JpWM4zS%q3@@NPc-*oyLJE)Mj z(>L#3VXJ}5q6c@XR_$e%WVFA3GKtiDdcwYC60q9FQVLy#u-xSw`$ zr<`3dHA!Rb*iRwce{-4X1}Y?SQ(bJ9Uo|+JY8q`D+NBveOS+lKHS6(Rj@B$c(DgIM z^d2!YarF^^;>fQSj+oi%ZID75zq)X}so@EBsUjo9ul;=x)n&EgSAl^FiHLW>rsr_9 zFXP#1PL^gtg&pQi?1f!r;gyd7BlU60)QJ0rDdf8Y^FDKc z3PHRO59FVpz1siK7LFG2LUH7;-5Dk}eQ_T$s6x7Fi6CVl?5z;iy)wx=7i?avWnNt& z*Z9Be($p=%+}HlAxT>vOv!Z75gR^Vgv0Is`xlt(#u$a^e+4k?fv6f9gG-R9Z(0I0{ zwcfB!XIB^16pCtmF!$YY3j&u;$K0(VyAy3TXhQa^FFw8{gnbo-dS(1Z z#zlbQ$d|@2dspu2&}*whw7P*fFGdV#`Z; zx?3Fczrm=(5U;*GN1aNZ^825^>3GuB?w|_!(*T8d1}twh^Pc#36=F%(G8^bx=GaSW zneXXZMo!l<0exzjGjuHz{oku)d<*rp%!EEQ0`gHU(>ngeS_b*AP|GCHwahfSmMJC10-O>3nZ@qwV702RjcD zEcl^HB|~S8W0`ksFE|pzeRzC{kQd_Ng(7Aj)l}rl?h@k^VkNE%Qva&s3B>~HGcO;0 z@m2I(y7R5qnwen)E1Cy8?>YNpV)W&vBElAaaK+{DQvlABOZ6X#ds?!FoKWU|vyT`X uDaUaMZ-q*t>m7dbiG!cC;W((XdBJ61dl8%Z;34cex2cZtIPR=U<@6t23#qyQ diff --git a/test.ipynb b/test.ipynb index 62819e8..dd9d50d 100644 --- a/test.ipynb +++ b/test.ipynb @@ -2,7 +2,58 @@ "cells": [ { "cell_type": "code", - "execution_count": 21, + "execution_count": 29, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[{'architecture': 'armv8',\n", + " 'filepath': '/Users/danielpozsar/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/numpy/.dylibs/libopenblas64_.0.dylib',\n", + " 'internal_api': 'openblas',\n", + " 'num_threads': 1,\n", + " 'prefix': 'libopenblas',\n", + " 'threading_layer': 'pthreads',\n", + " 'user_api': 'blas',\n", + " 'version': '0.3.21'},\n", + " {'architecture': 'neoversen1',\n", + " 'filepath': '/Users/danielpozsar/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/scipy/.dylibs/libopenblas.0.dylib',\n", + " 'internal_api': 'openblas',\n", + " 'num_threads': 1,\n", + " 'prefix': 'libopenblas',\n", + " 'threading_layer': 'pthreads',\n", + " 'user_api': 'blas',\n", + " 'version': '0.3.27'}]\n" + ] + } + ], + "source": [ + "from threadpoolctl import threadpool_info\n", + "from pprint import pprint\n", + "import numpy\n", + "\n", + "pprint(threadpool_info())" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "\n", + "os.environ[\"OMP_NUM_THREADS\"] = \"1\" # export OMP_NUM_THREADS=1\n", + "os.environ[\"OPENBLAS_NUM_THREADS\"] = \"1\" # export OPENBLAS_NUM_THREADS=1\n", + "os.environ[\"MKL_NUM_THREADS\"] = \"1\" # export MKL_NUM_THREADS=1\n", + "os.environ[\"VECLIB_MAXIMUM_THREADS\"] = \"1\" # export VECLIB_MAXIMUM_THREADS=1\n", + "os.environ[\"NUMEXPR_NUM_THREADS\"] = \"1\" # export NUMEXPR_NUM_THREADS=1" + ] + }, + { + "cell_type": "code", + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -12,6 +63,13 @@ "0.14.3\n", "1.24.4\n" ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[Daniels-Air:88431] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Daniels-Air.501/jf.0/455868416/sm_segment.Daniels-Air.501.1b2c0000.0 could be created.\n" + ] } ], "source": [ @@ -45,16 +103,45 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 32, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "[{'o': array([1., 0., 0.]),\n", + " 'vw': array([[0., 1., 0.],\n", + " [0., 0., 1.]])},\n", + " {'o': array([0., 1., 0.]),\n", + " 'vw': array([[1., 0., 0.],\n", + " [0., 0., 1.]])},\n", + " {'o': array([0., 0., 1.]),\n", + " 'vw': array([[1., 0., 0.],\n", + " [0., 1., 0.]])}]" + ] + }, + "execution_count": 32, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ - "sisl.io.Sile(\"input.fdf\").read(\"scfOrientation\")" + "fdf = sisl.io.fdfSileSiesta(\"input.fdf\")\n", + "rotations = fdf.get(\"XCF_Rotation\")\n", + "my_rot = []\n", + "for rot in rotations:\n", + " dat = np.array(rot.split(), dtype=float)\n", + " o = dat[:3]\n", + " vw = dat[3:]\n", + " vw = vw.reshape(2, 3)\n", + " my_rot.append(dict(o=o, vw=vw))\n", + "\n", + "my_rot" ] }, { "cell_type": "code", - "execution_count": 23, + "execution_count": 4, "metadata": {}, "outputs": [], "source": [ @@ -107,7 +194,7 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -139,10 +226,20 @@ "Ebot: -13\n", "Eset: 300\n", "Esetp: 1000\n", - "================================================================================================================================================================\n", - "Setup done. Elapsed time: 2435.031293583 s\n", "================================================================================================================================================================\n" ] + }, + { + "ename": "KeyError", + "evalue": "'calculate_charge'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[5], line 43\u001b[0m\n\u001b[1;32m 40\u001b[0m uc_in_sc_idx \u001b[38;5;241m=\u001b[39m dh\u001b[38;5;241m.\u001b[39mlattice\u001b[38;5;241m.\u001b[39msc_index([\u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m0\u001b[39m])\n\u001b[1;32m 42\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m rank \u001b[38;5;241m==\u001b[39m root_node:\n\u001b[0;32m---> 43\u001b[0m \u001b[43mprint_parameters\u001b[49m\u001b[43m(\u001b[49m\u001b[43msimulation_parameters\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 44\u001b[0m times[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124msetup_time\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m timer()\n\u001b[1;32m 45\u001b[0m \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mSetup done. Elapsed time: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mtimes[\u001b[38;5;124m'\u001b[39m\u001b[38;5;124msetup_time\u001b[39m\u001b[38;5;124m'\u001b[39m]\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m s\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n", + "File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/src/grogu_magn/io.py:116\u001b[0m, in \u001b[0;36mprint_parameters\u001b[0;34m(simulation_parameters)\u001b[0m\n\u001b[1;32m 112\u001b[0m \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mEsetp: \u001b[39m\u001b[38;5;124m\"\u001b[39m, simulation_parameters[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mesetp\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n\u001b[1;32m 113\u001b[0m \u001b[38;5;28mprint\u001b[39m(\n\u001b[1;32m 114\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m================================================================================================================================================================\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 115\u001b[0m )\n\u001b[0;32m--> 116\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[43msimulation_parameters\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mcalculate_charge\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m]\u001b[49m:\n\u001b[1;32m 117\u001b[0m \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mThe calculated charge of the Hamiltonian in the quantization axes: \u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[1;32m 118\u001b[0m \u001b[38;5;28mprint\u001b[39m(simulation_parameters[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mcharges\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n", + "\u001b[0;31mKeyError\u001b[0m: 'calculate_charge'" + ] } ], "source": [ @@ -198,7 +295,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -259,7 +356,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -288,7 +385,7 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -327,7 +424,7 @@ }, { "cell_type": "code", - "execution_count": 29, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -395,7 +492,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -537,7 +634,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -866,7 +963,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, "outputs": [ { @@ -905,7 +1002,14 @@ "Isotropic -41.9627\n", "DMI 1.1205 -1.9532 0.0018386\n", "Symmetric-anisotropy 0.26007 -0.00013243 0.12977 -0.069979 -0.042066\n", - "--------------------------------------------------------------------------------\n" + "--------------------------------------------------------------------------------\n", + "\n", + "\n", + "On-site meV\n", + "----------------------------------------\n", + "Fe4\n", + "0.16339\t0.16068\t0\t0\t0\t0\n", + "========================================\n" ] }, {